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 3cfj_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.586 176.600 -0.023 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.702 29.700 0.004 0.000 0.812 2 V N 2.217 122.073 119.914 -0.096 0.000 2.529 2 V HA 0.155 4.274 4.120 -0.002 0.000 0.292 2 V C 0.211 176.276 176.094 -0.047 0.000 1.028 2 V CA 0.701 62.911 62.300 -0.150 0.000 1.074 2 V CB 0.872 32.272 31.823 -0.706 0.000 0.958 2 V HN 0.097 nan 8.190 nan 0.000 0.481 3 K N 5.918 126.340 120.400 0.037 0.000 2.378 3 K HA 0.711 5.030 4.320 -0.002 0.000 0.252 3 K C -1.302 175.334 176.600 0.061 0.000 0.931 3 K CA -0.671 55.638 56.287 0.037 0.000 0.794 3 K CB 2.313 34.818 32.500 0.009 0.000 1.181 3 K HN 0.469 nan 8.250 nan 0.000 0.425 4 L N 4.929 126.184 121.223 0.052 0.000 2.485 4 L HA 0.396 4.735 4.340 -0.002 0.000 0.260 4 L C -1.079 175.808 176.870 0.028 0.000 0.998 4 L CA -0.570 54.291 54.840 0.034 0.000 0.883 4 L CB 0.818 42.905 42.059 0.046 0.000 1.196 4 L HN 0.406 nan 8.230 nan 0.000 0.443 5 L N 2.325 123.547 121.223 -0.001 0.000 2.265 5 L HA 0.491 4.830 4.340 -0.002 0.000 0.289 5 L C -0.048 176.836 176.870 0.023 0.000 1.033 5 L CA -0.576 54.274 54.840 0.017 0.000 0.814 5 L CB 1.578 43.639 42.059 0.002 0.000 1.203 5 L HN 0.491 nan 8.230 nan 0.000 0.423 6 E N 1.885 122.124 120.200 0.066 0.000 2.283 6 E HA 0.608 4.956 4.350 -0.002 0.000 0.271 6 E C -0.468 176.184 176.600 0.087 0.000 1.031 6 E CA -0.180 56.286 56.400 0.112 0.000 0.868 6 E CB 1.854 31.658 29.700 0.174 0.000 1.094 6 E HN 0.689 nan 8.360 nan 0.000 0.401 7 S N -0.451 115.307 115.700 0.097 0.000 2.643 7 S HA 0.741 5.209 4.470 -0.002 0.000 0.270 7 S C 0.516 175.147 174.600 0.052 0.000 1.166 7 S CA -0.413 57.823 58.200 0.059 0.000 0.815 7 S CB 1.516 64.740 63.200 0.040 0.000 1.139 7 S HN 0.889 nan 8.310 nan 0.000 0.472 8 G N -0.722 108.088 108.800 0.017 0.000 2.201 8 G HA2 0.065 4.024 3.960 -0.002 0.000 0.212 8 G HA3 0.065 4.024 3.960 -0.002 0.000 0.212 8 G C 0.671 175.544 174.900 -0.044 0.000 0.994 8 G CA 0.231 45.325 45.100 -0.011 0.000 0.644 8 G HN 1.477 nan 8.290 nan 0.000 0.508 9 G N -0.545 108.234 108.800 -0.036 0.000 2.516 9 G HA2 0.781 4.740 3.960 -0.002 0.000 0.276 9 G HA3 0.781 4.740 3.960 -0.002 0.000 0.276 9 G C 0.872 175.742 174.900 -0.051 0.000 1.390 9 G CA 1.202 46.271 45.100 -0.053 0.000 1.050 9 G HN 1.960 nan 8.290 nan 0.000 0.519 10 G N -2.124 106.644 108.800 -0.052 0.000 2.318 10 G HA2 0.039 3.997 3.960 -0.002 0.000 0.367 10 G HA3 0.039 3.997 3.960 -0.002 0.000 0.367 10 G C -0.684 174.185 174.900 -0.051 0.000 1.260 10 G CA -0.536 44.528 45.100 -0.060 0.000 1.055 10 G HN 0.819 nan 8.290 nan 0.000 0.484 11 L N 1.135 122.332 121.223 -0.042 0.000 2.410 11 L HA 0.548 4.887 4.340 -0.002 0.000 0.273 11 L C 0.905 177.774 176.870 -0.001 0.000 1.144 11 L CA 0.275 55.109 54.840 -0.010 0.000 0.863 11 L CB 0.795 42.868 42.059 0.022 0.000 1.140 11 L HN 1.174 nan 8.230 nan 0.000 0.463 12 A N 4.458 127.284 122.820 0.009 0.000 2.435 12 A HA 0.562 4.880 4.320 -0.002 0.000 0.304 12 A C -0.923 176.675 177.584 0.024 0.000 1.064 12 A CA -0.660 51.379 52.037 0.003 0.000 0.727 12 A CB 1.402 20.388 19.000 -0.023 0.000 1.284 12 A HN 0.688 nan 8.150 nan 0.000 0.415 13 Q N 1.370 121.179 119.800 0.016 0.000 2.327 13 Q HA 0.324 4.663 4.340 -0.002 0.000 0.254 13 Q C -2.269 173.738 176.000 0.013 0.000 0.952 13 Q CA -1.572 54.244 55.803 0.022 0.000 0.884 13 Q CB 0.506 29.252 28.738 0.014 0.000 1.224 13 Q HN 0.424 nan 8.270 nan 0.000 0.422 14 P HA -0.092 nan 4.420 nan 0.000 0.264 14 P C 0.524 177.822 177.300 -0.004 0.000 1.183 14 P CA 1.116 64.223 63.100 0.011 0.000 0.763 14 P CB 0.416 32.127 31.700 0.017 0.000 0.807 15 G N 1.515 110.306 108.800 -0.015 0.000 2.267 15 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.257 15 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.257 15 G C 0.689 175.569 174.900 -0.035 0.000 0.998 15 G CA 0.034 45.119 45.100 -0.026 0.000 0.620 15 G HN 0.900 nan 8.290 nan 0.000 0.529 16 G N -0.172 108.609 108.800 -0.031 0.000 2.588 16 G HA2 0.674 4.633 3.960 -0.002 0.000 0.278 16 G HA3 0.674 4.633 3.960 -0.002 0.000 0.278 16 G C 0.374 175.241 174.900 -0.055 0.000 1.307 16 G CA 1.095 46.172 45.100 -0.038 0.000 1.016 16 G HN 1.741 nan 8.290 nan 0.000 0.503 17 S N -1.868 113.796 115.700 -0.060 0.000 2.671 17 S HA 0.807 5.275 4.470 -0.002 0.000 0.299 17 S C -1.273 173.278 174.600 -0.081 0.000 1.116 17 S CA -0.738 57.415 58.200 -0.078 0.000 0.912 17 S CB 2.099 65.250 63.200 -0.082 0.000 1.130 17 S HN 0.869 nan 8.310 nan 0.000 0.501 18 L N 0.684 121.846 121.223 -0.102 0.000 2.545 18 L HA 0.612 4.950 4.340 -0.002 0.000 0.258 18 L C -1.352 175.439 176.870 -0.132 0.000 0.942 18 L CA -0.297 54.476 54.840 -0.112 0.000 0.855 18 L CB 2.267 44.244 42.059 -0.136 0.000 1.374 18 L HN 0.975 nan 8.230 nan 0.000 0.411 19 K N 4.559 124.895 120.400 -0.107 0.000 2.394 19 K HA 0.661 4.980 4.320 -0.002 0.000 0.260 19 K C -1.541 175.011 176.600 -0.080 0.000 0.967 19 K CA -0.527 55.706 56.287 -0.091 0.000 0.855 19 K CB 0.868 33.337 32.500 -0.052 0.000 1.101 19 K HN 0.640 nan 8.250 nan 0.000 0.433 20 L N 2.933 124.066 121.223 -0.151 0.000 2.357 20 L HA 0.425 4.764 4.340 -0.002 0.000 0.273 20 L C 0.170 177.109 176.870 0.115 0.000 1.080 20 L CA -0.635 54.141 54.840 -0.107 0.000 0.803 20 L CB 1.601 43.442 42.059 -0.364 0.000 1.174 20 L HN 0.747 nan 8.230 nan 0.000 0.443 21 S N 0.862 116.695 115.700 0.222 0.000 2.599 21 S HA 0.647 5.116 4.470 -0.002 0.000 0.287 21 S C -1.051 173.667 174.600 0.197 0.000 1.105 21 S CA -0.828 57.520 58.200 0.248 0.000 0.899 21 S CB 2.045 65.394 63.200 0.248 0.000 1.100 21 S HN 0.734 nan 8.310 nan 0.000 0.482 22 c N 2.238 120.846 118.600 0.015 0.000 2.516 22 c HA 0.840 5.409 4.570 -0.002 0.000 0.338 22 c C -0.018 173.943 174.090 -0.215 0.000 1.132 22 c CA 0.072 56.361 56.329 -0.067 0.000 1.310 22 c CB -0.075 42.334 42.510 -0.167 0.000 1.898 22 c HN 1.280 nan 8.230 nan 0.000 0.452 23 A N 4.452 127.166 122.820 -0.177 0.000 2.292 23 A HA 0.889 5.208 4.320 -0.002 0.000 0.319 23 A C -0.015 177.417 177.584 -0.254 0.000 1.206 23 A CA 0.083 51.969 52.037 -0.252 0.000 0.835 23 A CB 0.888 19.787 19.000 -0.168 0.000 1.164 23 A HN 1.875 nan 8.150 nan 0.000 0.505 24 A N 1.863 124.436 122.820 -0.411 0.000 2.355 24 A HA 0.905 5.224 4.320 -0.002 0.000 0.324 24 A C 0.069 177.428 177.584 -0.375 0.000 1.117 24 A CA 0.119 51.956 52.037 -0.334 0.000 0.785 24 A CB 1.155 19.919 19.000 -0.395 0.000 1.254 24 A HN 2.218 nan 8.150 nan 0.000 0.453 25 S N -0.236 115.324 115.700 -0.232 0.000 2.625 25 S HA 0.734 5.203 4.470 -0.002 0.000 0.271 25 S C 0.431 174.977 174.600 -0.090 0.000 1.161 25 S CA 0.239 58.300 58.200 -0.232 0.000 0.820 25 S CB 0.999 64.112 63.200 -0.145 0.000 1.137 25 S HN 2.667 nan 8.310 nan 0.000 0.470 26 G N -0.003 108.751 108.800 -0.077 0.000 2.176 26 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.253 26 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.253 26 G C -0.206 174.786 174.900 0.152 0.000 0.979 26 G CA 0.638 45.759 45.100 0.035 0.000 0.641 26 G HN 1.949 nan 8.290 nan 0.000 0.530 27 F N -1.834 118.064 119.950 -0.086 0.000 2.685 27 F HA 0.742 5.268 4.527 -0.002 0.000 0.315 27 F C -0.685 175.152 175.800 0.062 0.000 1.126 27 F CA -2.110 55.863 58.000 -0.046 0.000 0.950 27 F CB 0.670 39.551 39.000 -0.198 0.000 1.360 27 F HN -0.106 nan 8.300 nan 0.000 0.469 28 D N 1.648 122.189 120.400 0.235 0.000 2.508 28 D HA 0.062 4.701 4.640 -0.002 0.000 0.224 28 D C 0.972 177.414 176.300 0.236 0.000 1.171 28 D CA -0.113 53.984 54.000 0.161 0.000 1.006 28 D CB -0.506 40.408 40.800 0.189 0.000 1.073 28 D HN 0.540 nan 8.370 nan 0.000 0.513 29 F N 3.066 122.838 119.950 -0.297 0.000 2.141 29 F HA -0.247 4.279 4.527 -0.002 0.000 0.300 29 F C 2.128 177.962 175.800 0.056 0.000 1.079 29 F CA 1.561 59.429 58.000 -0.219 0.000 1.264 29 F CB 0.066 38.807 39.000 -0.432 0.000 1.011 29 F HN 0.282 nan 8.300 nan 0.000 0.487 30 R N -0.053 120.465 120.500 0.030 0.000 2.170 30 R HA -0.143 4.196 4.340 -0.002 0.000 0.242 30 R C 2.094 178.327 176.300 -0.110 0.000 1.145 30 R CA 1.502 57.563 56.100 -0.064 0.000 0.984 30 R CB -0.147 30.153 30.300 0.001 0.000 0.869 30 R HN 0.307 nan 8.270 nan 0.000 0.455 31 R N -1.569 118.918 120.500 -0.022 0.000 2.312 31 R HA 0.070 4.409 4.340 -0.002 0.000 0.205 31 R C -0.418 175.773 176.300 -0.181 0.000 0.904 31 R CA 0.114 56.147 56.100 -0.112 0.000 1.052 31 R CB 0.528 30.741 30.300 -0.145 0.000 1.014 31 R HN 0.092 nan 8.270 nan 0.000 0.503 32 Y N -0.809 119.445 120.300 -0.076 0.000 2.360 32 Y HA 0.188 4.737 4.550 -0.002 0.000 0.337 32 Y C -0.125 175.734 175.900 -0.069 0.000 1.039 32 Y CA -1.321 56.789 58.100 0.017 0.000 1.109 32 Y CB 0.776 39.314 38.460 0.129 0.000 1.201 32 Y HN -0.092 nan 8.280 nan 0.000 0.458 33 W N 4.225 125.498 121.300 -0.046 0.000 2.181 33 W HA 0.326 4.985 4.660 -0.002 0.000 0.335 33 W C -0.393 176.107 176.519 -0.032 0.000 1.310 33 W CA -0.274 57.013 57.345 -0.097 0.000 1.226 33 W CB 0.234 29.627 29.460 -0.111 0.000 1.155 33 W HN 0.161 nan 8.180 nan 0.000 0.565 34 M N 1.983 121.652 119.600 0.116 0.000 2.602 34 M HA 0.478 4.957 4.480 -0.002 0.000 0.312 34 M C -0.431 175.855 176.300 -0.024 0.000 1.181 34 M CA -0.779 54.525 55.300 0.006 0.000 0.910 34 M CB 1.889 34.451 32.600 -0.063 0.000 1.723 34 M HN 0.263 nan 8.290 nan 0.000 0.459 35 T N 0.518 114.975 114.554 -0.163 0.000 2.909 35 T HA 0.584 4.933 4.350 -0.002 0.000 0.299 35 T C -1.614 172.867 174.700 -0.365 0.000 1.073 35 T CA -0.467 61.530 62.100 -0.171 0.000 0.999 35 T CB 1.377 70.221 68.868 -0.041 0.000 1.098 35 T HN 0.551 nan 8.240 nan 0.000 0.477 36 W N 1.572 122.736 121.300 -0.225 0.000 2.529 36 W HA 0.692 5.351 4.660 -0.002 0.000 0.321 36 W C -0.753 175.637 176.519 -0.215 0.000 1.047 36 W CA -0.531 56.715 57.345 -0.166 0.000 1.216 36 W CB 1.441 30.827 29.460 -0.123 0.000 1.357 36 W HN 0.355 nan 8.180 nan 0.000 0.489 37 V N 3.909 123.936 119.914 0.189 0.000 2.962 37 V HA 0.651 4.770 4.120 -0.002 0.000 0.313 37 V C -0.293 175.946 176.094 0.241 0.000 1.099 37 V CA -1.318 61.089 62.300 0.179 0.000 0.971 37 V CB 2.095 34.030 31.823 0.187 0.000 1.028 37 V HN 0.609 nan 8.190 nan 0.000 0.430 38 R N 2.393 122.949 120.500 0.093 0.000 2.867 38 R HA 0.829 5.168 4.340 -0.002 0.000 0.268 38 R C -1.284 175.034 176.300 0.029 0.000 1.014 38 R CA -0.937 55.078 56.100 -0.142 0.000 0.946 38 R CB 2.364 32.227 30.300 -0.730 0.000 1.208 38 R HN 0.632 nan 8.270 nan 0.000 0.477 39 Q N 1.458 121.240 119.800 -0.030 0.000 2.309 39 Q HA 0.462 4.800 4.340 -0.002 0.000 0.254 39 Q C -1.504 174.503 176.000 0.011 0.000 0.938 39 Q CA -0.562 55.288 55.803 0.078 0.000 0.789 39 Q CB 2.280 31.171 28.738 0.256 0.000 1.313 39 Q HN 0.857 nan 8.270 nan 0.000 0.438 40 A N 4.630 127.463 122.820 0.023 0.000 2.386 40 A HA 0.570 4.888 4.320 -0.002 0.000 0.248 40 A C -2.334 175.283 177.584 0.054 0.000 1.082 40 A CA -1.111 50.948 52.037 0.036 0.000 0.789 40 A CB -0.102 18.929 19.000 0.052 0.000 1.025 40 A HN 0.551 nan 8.150 nan 0.000 0.490 41 P HA 0.204 nan 4.420 nan 0.000 0.262 41 P C 0.998 178.340 177.300 0.070 0.000 1.182 41 P CA 1.859 64.998 63.100 0.065 0.000 0.761 41 P CB 0.449 32.195 31.700 0.076 0.000 0.795 42 G N 1.768 110.607 108.800 0.066 0.000 2.175 42 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.265 42 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.265 42 G C 0.277 175.210 174.900 0.055 0.000 0.979 42 G CA 0.494 45.630 45.100 0.061 0.000 0.663 42 G HN 0.542 nan 8.290 nan 0.000 0.533 43 K N -0.600 119.835 120.400 0.058 0.000 2.354 43 K HA 0.650 4.968 4.320 -0.002 0.000 0.238 43 K C 1.156 177.791 176.600 0.059 0.000 1.068 43 K CA -0.378 55.943 56.287 0.056 0.000 0.925 43 K CB 1.075 33.611 32.500 0.059 0.000 1.286 43 K HN 0.212 nan 8.250 nan 0.000 0.500 44 G N 0.164 109.000 108.800 0.059 0.000 2.525 44 G HA2 0.362 4.320 3.960 -0.002 0.000 0.287 44 G HA3 0.362 4.320 3.960 -0.002 0.000 0.287 44 G C -0.499 174.455 174.900 0.089 0.000 1.350 44 G CA -0.744 44.393 45.100 0.061 0.000 1.039 44 G HN 0.321 nan 8.290 nan 0.000 0.513 45 L N -0.250 121.034 121.223 0.102 0.000 2.395 45 L HA 0.424 4.762 4.340 -0.002 0.000 0.269 45 L C 0.298 177.267 176.870 0.164 0.000 1.133 45 L CA -0.070 54.866 54.840 0.161 0.000 0.812 45 L CB 1.180 43.350 42.059 0.185 0.000 1.125 45 L HN 0.509 nan 8.230 nan 0.000 0.452 46 E N 1.794 122.105 120.200 0.184 0.000 2.265 46 E HA 0.114 4.463 4.350 -0.002 0.000 0.262 46 E C -1.654 175.075 176.600 0.215 0.000 0.889 46 E CA -0.747 55.759 56.400 0.177 0.000 0.789 46 E CB 1.317 31.086 29.700 0.114 0.000 1.221 46 E HN 0.460 nan 8.360 nan 0.000 0.414 47 W N 6.524 127.861 121.300 0.061 0.000 2.381 47 W HA 0.157 4.815 4.660 -0.002 0.000 0.321 47 W C 0.072 176.590 176.519 -0.001 0.000 1.407 47 W CA 0.205 57.576 57.345 0.043 0.000 1.274 47 W CB 0.393 29.881 29.460 0.046 0.000 1.310 47 W HN 0.666 nan 8.180 nan 0.000 0.551 48 I N 4.481 124.790 120.570 -0.435 0.000 2.556 48 I HA 0.340 4.508 4.170 -0.002 0.000 0.251 48 I C 1.517 177.109 176.117 -0.874 0.000 1.105 48 I CA 0.974 61.910 61.300 -0.606 0.000 1.436 48 I CB -0.429 37.213 38.000 -0.598 0.000 1.139 48 I HN 0.554 nan 8.210 nan 0.000 0.438 49 G N 0.399 108.431 108.800 -1.279 0.000 2.341 49 G HA2 0.424 4.383 3.960 -0.002 0.000 0.299 49 G HA3 0.424 4.383 3.960 -0.002 0.000 0.299 49 G C -1.861 172.534 174.900 -0.841 0.000 1.274 49 G CA -0.503 43.721 45.100 -1.459 0.000 0.853 49 G HN 0.218 nan 8.290 nan 0.000 0.493 50 E N -1.463 118.519 120.200 -0.362 0.000 2.449 50 E HA 0.799 5.148 4.350 -0.002 0.000 0.278 50 E C -1.061 175.543 176.600 0.005 0.000 0.992 50 E CA -0.978 55.440 56.400 0.031 0.000 0.807 50 E CB 2.611 32.577 29.700 0.445 0.000 1.350 50 E HN 0.845 nan 8.360 nan 0.000 0.462 51 I N -0.592 119.994 120.570 0.027 0.000 3.560 51 I HA 0.365 4.534 4.170 -0.002 0.000 0.308 51 I C -2.286 173.579 176.117 -0.421 0.000 1.202 51 I CA -2.434 58.771 61.300 -0.159 0.000 1.023 51 I CB 2.338 40.270 38.000 -0.113 0.000 1.347 51 I HN 0.356 nan 8.210 nan 0.000 0.467 52 P HA -0.007 nan 4.420 nan 0.000 0.217 52 P C -0.103 177.008 177.300 -0.315 0.000 1.154 52 P CA 1.122 63.956 63.100 -0.444 0.000 0.841 52 P CB -0.016 31.467 31.700 -0.362 0.000 0.790 53 D N -2.453 117.763 120.400 -0.307 0.000 2.342 53 D HA 0.094 4.732 4.640 -0.002 0.000 0.221 53 D C 0.256 176.458 176.300 -0.163 0.000 1.101 53 D CA -0.149 53.736 54.000 -0.192 0.000 0.837 53 D CB -0.666 40.043 40.800 -0.152 0.000 0.938 53 D HN -0.179 nan 8.370 nan 0.000 0.508 54 S N -0.707 114.869 115.700 -0.206 0.000 3.146 54 S HA -0.269 4.200 4.470 -0.002 0.000 0.285 54 S C 1.266 175.795 174.600 -0.119 0.000 1.293 54 S CA 0.977 59.091 58.200 -0.142 0.000 1.137 54 S CB -1.236 61.928 63.200 -0.061 0.000 1.357 54 S HN 0.534 nan 8.310 nan 0.000 0.678 55 R N 0.265 120.676 120.500 -0.147 0.000 2.240 55 R HA 0.078 4.417 4.340 -0.002 0.000 0.203 55 R C 0.020 176.269 176.300 -0.086 0.000 1.011 55 R CA 0.889 56.932 56.100 -0.095 0.000 1.007 55 R CB 0.192 30.444 30.300 -0.081 0.000 0.911 55 R HN 0.298 nan 8.270 nan 0.000 0.468 56 T N 1.428 115.885 114.554 -0.162 0.000 2.864 56 T HA 0.468 4.817 4.350 -0.002 0.000 0.299 56 T C -0.473 174.154 174.700 -0.121 0.000 1.011 56 T CA -0.416 61.623 62.100 -0.102 0.000 0.975 56 T CB 1.348 70.170 68.868 -0.077 0.000 0.962 56 T HN -0.015 nan 8.240 nan 0.000 0.448 57 I N 3.779 124.323 120.570 -0.044 0.000 2.410 57 I HA 0.406 4.575 4.170 -0.002 0.000 0.286 57 I C -0.361 175.681 176.117 -0.125 0.000 1.009 57 I CA -0.921 60.298 61.300 -0.135 0.000 1.111 57 I CB 1.482 39.387 38.000 -0.158 0.000 1.262 57 I HN 0.401 nan 8.210 nan 0.000 0.443 58 N N 5.783 124.418 118.700 -0.108 0.000 2.399 58 N HA 0.504 5.242 4.740 -0.002 0.000 0.295 58 N C -1.371 174.039 175.510 -0.167 0.000 1.048 58 N CA -0.432 52.670 53.050 0.088 0.000 0.886 58 N CB 2.175 40.923 38.487 0.436 0.000 1.185 58 N HN 0.373 nan 8.380 nan 0.000 0.487 59 Y N 0.200 120.614 120.300 0.189 0.000 2.536 59 Y HA 0.331 4.879 4.550 -0.002 0.000 0.347 59 Y C 0.823 176.865 175.900 0.237 0.000 1.000 59 Y CA -0.982 57.159 58.100 0.069 0.000 1.051 59 Y CB 1.526 40.056 38.460 0.117 0.000 1.259 59 Y HN 0.322 nan 8.280 nan 0.000 0.468 60 M N 4.422 124.223 119.600 0.334 0.000 2.250 60 M HA 0.184 4.663 4.480 -0.002 0.000 0.337 60 M C -2.403 174.099 176.300 0.336 0.000 1.161 60 M CA -1.008 54.524 55.300 0.386 0.000 1.088 60 M CB 0.538 33.285 32.600 0.245 0.000 1.639 60 M HN 0.319 nan 8.290 nan 0.000 0.447 61 P HA 0.024 nan 4.420 nan 0.000 0.258 61 P C -1.362 176.060 177.300 0.203 0.000 1.172 61 P CA 0.312 63.538 63.100 0.210 0.000 0.762 61 P CB 0.227 32.027 31.700 0.167 0.000 0.764 62 S N 2.080 117.877 115.700 0.163 0.000 2.615 62 S HA 0.431 4.900 4.470 -0.002 0.000 0.268 62 S C -0.843 173.778 174.600 0.036 0.000 1.146 62 S CA -1.134 57.139 58.200 0.122 0.000 0.818 62 S CB 0.391 63.717 63.200 0.210 0.000 1.111 62 S HN 0.140 nan 8.310 nan 0.000 0.465 63 L N 1.544 122.756 121.223 -0.020 0.000 2.456 63 L HA 0.302 4.641 4.340 -0.002 0.000 0.272 63 L C 0.750 177.561 176.870 -0.100 0.000 1.189 63 L CA -0.404 54.405 54.840 -0.053 0.000 0.846 63 L CB 0.148 42.169 42.059 -0.063 0.000 1.111 63 L HN 0.684 nan 8.230 nan 0.000 0.475 64 K N 2.933 123.284 120.400 -0.081 0.000 2.504 64 K HA -0.097 4.222 4.320 -0.002 0.000 0.278 64 K C -0.005 176.506 176.600 -0.148 0.000 1.025 64 K CA 0.481 56.706 56.287 -0.103 0.000 1.093 64 K CB 0.037 32.499 32.500 -0.064 0.000 0.873 64 K HN 0.614 nan 8.250 nan 0.000 0.483 65 D N 1.312 121.592 120.400 -0.200 0.000 3.012 65 D HA -0.193 4.445 4.640 -0.002 0.000 0.222 65 D C 0.861 177.009 176.300 -0.253 0.000 1.167 65 D CA 1.075 54.952 54.000 -0.206 0.000 0.854 65 D CB -0.533 40.188 40.800 -0.132 0.000 1.107 65 D HN 0.526 nan 8.370 nan 0.000 0.421 66 K N 0.071 120.259 120.400 -0.354 0.000 2.026 66 K HA -0.056 4.263 4.320 -0.002 0.000 0.208 66 K C 0.333 176.497 176.600 -0.725 0.000 1.048 66 K CA 1.300 57.240 56.287 -0.579 0.000 0.929 66 K CB 0.089 32.129 32.500 -0.766 0.000 0.713 66 K HN 0.166 nan 8.250 nan 0.000 0.439 67 F N 0.072 119.911 119.950 -0.186 0.000 2.508 67 F HA 0.490 5.016 4.527 -0.002 0.000 0.325 67 F C -0.379 175.301 175.800 -0.200 0.000 1.090 67 F CA -1.086 56.824 58.000 -0.150 0.000 0.945 67 F CB 1.465 40.442 39.000 -0.038 0.000 1.156 67 F HN -0.276 nan 8.300 nan 0.000 0.463 68 I N 4.271 124.926 120.570 0.142 0.000 2.468 68 I HA 0.412 4.580 4.170 -0.002 0.000 0.285 68 I C -0.893 175.380 176.117 0.260 0.000 1.039 68 I CA -0.393 61.020 61.300 0.188 0.000 1.074 68 I CB 1.766 39.806 38.000 0.067 0.000 1.228 68 I HN 0.450 nan 8.210 nan 0.000 0.436 69 I N 5.693 126.501 120.570 0.397 0.000 2.392 69 I HA 0.501 4.670 4.170 -0.002 0.000 0.295 69 I C 0.209 176.467 176.117 0.235 0.000 0.985 69 I CA 0.017 61.483 61.300 0.277 0.000 1.221 69 I CB 1.776 39.899 38.000 0.205 0.000 1.366 69 I HN 0.679 nan 8.210 nan 0.000 0.467 70 S N 6.006 121.875 115.700 0.281 0.000 2.705 70 S HA 0.850 5.319 4.470 -0.002 0.000 0.280 70 S C -0.845 173.963 174.600 0.347 0.000 1.174 70 S CA -1.047 57.304 58.200 0.252 0.000 0.823 70 S CB 2.594 65.919 63.200 0.208 0.000 1.162 70 S HN 0.793 nan 8.310 nan 0.000 0.487 71 R N -0.245 120.437 120.500 0.303 0.000 2.710 71 R HA 0.685 5.024 4.340 -0.002 0.000 0.270 71 R C -2.461 174.019 176.300 0.300 0.000 1.021 71 R CA -0.683 55.597 56.100 0.300 0.000 0.889 71 R CB 1.512 31.920 30.300 0.180 0.000 1.243 71 R HN 0.615 nan 8.270 nan 0.000 0.464 72 D N 1.050 121.638 120.400 0.315 0.000 2.402 72 D HA 0.228 4.867 4.640 -0.002 0.000 0.252 72 D C -0.503 175.931 176.300 0.222 0.000 1.294 72 D CA -0.512 53.635 54.000 0.245 0.000 0.948 72 D CB 1.386 42.361 40.800 0.292 0.000 1.202 72 D HN 0.563 nan 8.370 nan 0.000 0.561 73 N N 2.041 120.862 118.700 0.201 0.000 2.309 73 N HA -0.071 4.668 4.740 -0.002 0.000 0.182 73 N C 1.623 177.212 175.510 0.132 0.000 1.018 73 N CA 0.971 54.163 53.050 0.236 0.000 0.876 73 N CB 0.024 38.584 38.487 0.120 0.000 0.972 73 N HN 0.534 nan 8.380 nan 0.000 0.434 74 A N 0.742 123.607 122.820 0.076 0.000 2.067 74 A HA -0.050 4.268 4.320 -0.002 0.000 0.219 74 A C 1.711 179.296 177.584 0.002 0.000 1.158 74 A CA 1.139 53.196 52.037 0.033 0.000 0.661 74 A CB -0.011 19.005 19.000 0.027 0.000 0.801 74 A HN 0.142 nan 8.150 nan 0.000 0.452 75 K N -0.414 119.983 120.400 -0.004 0.000 2.414 75 K HA 0.092 4.411 4.320 -0.002 0.000 0.204 75 K C -0.458 176.020 176.600 -0.203 0.000 1.026 75 K CA -0.289 55.961 56.287 -0.062 0.000 1.108 75 K CB 0.270 32.767 32.500 -0.004 0.000 0.855 75 K HN 0.346 nan 8.250 nan 0.000 0.517 76 N N 1.885 120.425 118.700 -0.267 0.000 2.699 76 N HA -0.151 4.588 4.740 -0.002 0.000 0.256 76 N C -1.099 173.685 175.510 -1.209 0.000 0.993 76 N CA 0.899 53.473 53.050 -0.793 0.000 0.759 76 N CB -0.920 37.184 38.487 -0.639 0.000 0.906 76 N HN 0.070 nan 8.380 nan 0.000 0.541 77 S N -0.008 115.237 115.700 -0.759 0.000 2.526 77 S HA 0.715 5.184 4.470 -0.002 0.000 0.293 77 S C -0.355 174.017 174.600 -0.379 0.000 1.092 77 S CA -0.756 57.093 58.200 -0.584 0.000 0.980 77 S CB 2.634 65.577 63.200 -0.429 0.000 1.048 77 S HN 0.322 nan 8.310 nan 0.000 0.483 78 L N 3.063 124.042 121.223 -0.405 0.000 2.362 78 L HA 0.755 5.094 4.340 -0.002 0.000 0.271 78 L C -1.995 174.751 176.870 -0.207 0.000 1.002 78 L CA -0.287 54.470 54.840 -0.138 0.000 0.818 78 L CB 1.056 43.118 42.059 0.006 0.000 1.298 78 L HN 0.669 nan 8.230 nan 0.000 0.420 79 Y N 4.354 124.920 120.300 0.444 0.000 2.536 79 Y HA 0.748 5.297 4.550 -0.002 0.000 0.347 79 Y C -0.978 175.076 175.900 0.256 0.000 1.000 79 Y CA -0.930 57.380 58.100 0.350 0.000 1.051 79 Y CB 2.041 40.593 38.460 0.154 0.000 1.259 79 Y HN 0.542 nan 8.280 nan 0.000 0.468 80 L N 2.475 123.691 121.223 -0.012 0.000 2.482 80 L HA 0.543 4.882 4.340 -0.002 0.000 0.269 80 L C -1.121 175.599 176.870 -0.250 0.000 0.967 80 L CA -0.535 54.052 54.840 -0.421 0.000 0.851 80 L CB 1.731 42.908 42.059 -1.471 0.000 1.242 80 L HN 0.713 nan 8.230 nan 0.000 0.404 81 Q N 3.833 123.571 119.800 -0.104 0.000 2.214 81 Q HA 0.892 5.231 4.340 -0.002 0.000 0.251 81 Q C -1.789 174.159 176.000 -0.087 0.000 0.936 81 Q CA -0.235 55.514 55.803 -0.090 0.000 0.894 81 Q CB 1.566 30.274 28.738 -0.051 0.000 1.252 81 Q HN 0.755 nan 8.270 nan 0.000 0.448 82 L N 2.905 124.087 121.223 -0.068 0.000 2.666 82 L HA 0.545 4.884 4.340 -0.002 0.000 0.259 82 L C -1.015 175.847 176.870 -0.013 0.000 0.919 82 L CA -0.687 54.129 54.840 -0.040 0.000 0.927 82 L CB 2.008 44.048 42.059 -0.031 0.000 1.423 82 L HN 0.803 nan 8.230 nan 0.000 0.426 83 R N -0.222 120.282 120.500 0.007 0.000 2.905 83 R HA 0.547 4.885 4.340 -0.002 0.000 0.260 83 R C 0.753 177.085 176.300 0.052 0.000 1.086 83 R CA -0.261 55.854 56.100 0.025 0.000 0.978 83 R CB 1.446 31.756 30.300 0.016 0.000 1.215 83 R HN 0.488 nan 8.270 nan 0.000 0.480 84 S N -0.232 115.503 115.700 0.059 0.000 2.419 84 S HA -0.176 4.293 4.470 -0.002 0.000 0.235 84 S C 1.039 175.692 174.600 0.088 0.000 1.019 84 S CA 1.527 59.774 58.200 0.078 0.000 0.982 84 S CB -0.452 62.793 63.200 0.075 0.000 0.789 84 S HN 0.707 nan 8.310 nan 0.000 0.490 85 E N 0.967 121.215 120.200 0.081 0.000 2.338 85 E HA -0.091 4.257 4.350 -0.002 0.000 0.197 85 E C 0.989 177.662 176.600 0.121 0.000 1.007 85 E CA 0.966 57.422 56.400 0.092 0.000 0.849 85 E CB -0.174 29.576 29.700 0.084 0.000 0.774 85 E HN 0.643 nan 8.360 nan 0.000 0.506 86 D N 0.696 121.176 120.400 0.134 0.000 2.355 86 D HA 0.005 4.644 4.640 -0.002 0.000 0.218 86 D C 0.028 176.472 176.300 0.240 0.000 1.004 86 D CA 0.322 54.446 54.000 0.207 0.000 0.880 86 D CB 0.209 41.110 40.800 0.169 0.000 0.911 86 D HN -0.083 nan 8.370 nan 0.000 0.528 87 S N 0.784 116.582 115.700 0.163 0.000 2.481 87 S HA 0.432 4.900 4.470 -0.002 0.000 0.282 87 S C 0.279 174.960 174.600 0.135 0.000 1.243 87 S CA -0.313 57.977 58.200 0.152 0.000 1.078 87 S CB 0.928 64.198 63.200 0.118 0.000 0.916 87 S HN 0.317 nan 8.310 nan 0.000 0.495 88 A N 3.413 126.334 122.820 0.168 0.000 2.540 88 A HA 0.610 4.929 4.320 -0.002 0.000 0.291 88 A C -1.396 176.203 177.584 0.024 0.000 1.083 88 A CA -0.843 51.205 52.037 0.018 0.000 0.650 88 A CB 0.640 19.524 19.000 -0.193 0.000 1.292 88 A HN 0.610 nan 8.150 nan 0.000 0.435 89 L N 0.991 122.138 121.223 -0.126 0.000 2.331 89 L HA 0.412 4.750 4.340 -0.002 0.000 0.278 89 L C -1.265 175.314 176.870 -0.486 0.000 1.106 89 L CA -0.178 54.518 54.840 -0.240 0.000 0.824 89 L CB 0.599 42.439 42.059 -0.365 0.000 1.142 89 L HN 0.693 nan 8.230 nan 0.000 0.443 90 Y N 2.707 122.826 120.300 -0.303 0.000 2.335 90 Y HA 0.404 4.953 4.550 -0.002 0.000 0.338 90 Y C -0.635 175.238 175.900 -0.045 0.000 0.977 90 Y CA -0.463 57.578 58.100 -0.098 0.000 1.114 90 Y CB 1.111 39.587 38.460 0.027 0.000 1.182 90 Y HN 0.282 nan 8.280 nan 0.000 0.463 91 Y N 1.505 122.047 120.300 0.404 0.000 2.377 91 Y HA 0.432 4.981 4.550 -0.002 0.000 0.339 91 Y C -0.066 175.863 175.900 0.048 0.000 1.011 91 Y CA -1.215 57.044 58.100 0.264 0.000 1.093 91 Y CB 1.386 40.020 38.460 0.291 0.000 1.201 91 Y HN 0.595 nan 8.280 nan 0.000 0.455 92 c N 4.677 123.250 118.600 -0.045 0.000 2.347 92 c HA 0.833 5.402 4.570 -0.002 0.000 0.353 92 c C -0.519 173.353 174.090 -0.363 0.000 1.273 92 c CA -0.333 55.660 56.329 -0.560 0.000 1.861 92 c CB -1.333 40.888 42.510 -0.481 0.000 2.420 92 c HN 0.630 nan 8.230 nan 0.000 0.542 93 V N 7.267 126.889 119.914 -0.486 0.000 2.577 93 V HA 0.476 4.595 4.120 -0.002 0.000 0.303 93 V C -0.104 175.791 176.094 -0.332 0.000 1.042 93 V CA -0.687 61.295 62.300 -0.530 0.000 0.872 93 V CB 1.629 32.861 31.823 -0.985 0.000 0.998 93 V HN 0.893 nan 8.190 nan 0.000 0.423 94 R N 3.566 123.921 120.500 -0.242 0.000 2.389 94 R HA 0.528 4.866 4.340 -0.002 0.000 0.295 94 R C -0.927 175.334 176.300 -0.066 0.000 1.075 94 R CA -0.392 55.616 56.100 -0.154 0.000 1.005 94 R CB 0.831 30.927 30.300 -0.338 0.000 0.987 94 R HN 0.620 nan 8.270 nan 0.000 0.452 95 L N 3.989 125.259 121.223 0.077 0.000 2.272 95 L HA 0.325 4.663 4.340 -0.002 0.000 0.289 95 L C -1.094 175.942 176.870 0.278 0.000 1.032 95 L CA -0.126 54.807 54.840 0.155 0.000 0.810 95 L CB 1.546 43.732 42.059 0.212 0.000 1.205 95 L HN 0.693 nan 8.230 nan 0.000 0.422 96 D N 3.973 124.499 120.400 0.211 0.000 2.411 96 D HA 0.211 4.850 4.640 -0.002 0.000 0.225 96 D C -0.289 176.113 176.300 0.172 0.000 1.156 96 D CA -0.030 54.125 54.000 0.258 0.000 0.874 96 D CB 0.290 41.204 40.800 0.191 0.000 1.034 96 D HN 0.327 nan 8.370 nan 0.000 0.502 97 F N 2.034 121.964 119.950 -0.033 0.000 2.299 97 F HA 0.364 4.890 4.527 -0.002 0.000 0.293 97 F C 0.617 176.365 175.800 -0.088 0.000 1.252 97 F CA 0.125 58.034 58.000 -0.151 0.000 1.160 97 F CB 0.766 39.636 39.000 -0.217 0.000 1.405 97 F HN 0.254 nan 8.300 nan 0.000 0.517 98 D N 0.440 120.794 120.400 -0.076 0.000 3.274 98 D HA -0.044 4.594 4.640 -0.002 0.000 0.122 98 D C -1.213 175.008 176.300 -0.131 0.000 0.891 98 D CA -0.069 53.901 54.000 -0.051 0.000 1.906 98 D CB -0.315 40.459 40.800 -0.044 0.000 1.087 98 D HN 0.162 nan 8.370 nan 0.000 0.882 99 V N 4.165 124.035 119.914 -0.072 0.000 2.031 99 V HA 0.057 4.176 4.120 -0.002 0.000 0.269 99 V C 0.970 177.020 176.094 -0.072 0.000 1.799 99 V CA 0.628 62.871 62.300 -0.095 0.000 1.717 99 V CB -0.899 30.924 31.823 -0.000 0.000 1.518 99 V HN 0.356 nan 8.190 nan 0.000 0.499 100 L N 2.516 123.780 121.223 0.068 0.000 2.360 100 L HA 0.348 4.687 4.340 -0.002 0.000 0.265 100 L C 1.098 178.073 176.870 0.176 0.000 1.066 100 L CA -0.483 54.401 54.840 0.074 0.000 0.929 100 L CB 0.912 43.042 42.059 0.118 0.000 1.306 100 L HN 0.400 nan 8.230 nan 0.000 0.434 101 D N 0.686 121.113 120.400 0.046 0.000 2.201 101 D HA -0.111 4.528 4.640 -0.002 0.000 0.209 101 D C 0.055 176.229 176.300 -0.209 0.000 0.961 101 D CA 0.960 54.916 54.000 -0.074 0.000 0.861 101 D CB 0.065 40.794 40.800 -0.120 0.000 0.997 101 D HN 0.187 nan 8.370 nan 0.000 0.486 102 Y N -1.029 119.274 120.300 0.006 0.000 2.350 102 Y HA 0.436 4.984 4.550 -0.002 0.000 0.338 102 Y C -0.894 175.013 175.900 0.012 0.000 0.961 102 Y CA -1.104 57.005 58.100 0.016 0.000 1.100 102 Y CB 1.464 39.812 38.460 -0.187 0.000 1.179 102 Y HN -0.190 nan 8.280 nan 0.000 0.454 103 W N 1.636 122.954 121.300 0.029 0.000 2.702 103 W HA 0.669 5.328 4.660 -0.001 0.000 0.331 103 W C 0.327 176.875 176.519 0.048 0.000 1.049 103 W CA -1.220 56.122 57.345 -0.006 0.000 1.230 103 W CB 1.695 31.090 29.460 -0.108 0.000 1.408 103 W HN 0.681 nan 8.180 nan 0.000 0.492 104 G N 0.896 109.851 108.800 0.258 0.000 2.599 104 G HA2 0.106 4.065 3.960 -0.002 0.000 0.264 104 G HA3 0.106 4.065 3.960 -0.002 0.000 0.264 104 G C 0.379 175.487 174.900 0.346 0.000 1.200 104 G CA -0.368 44.874 45.100 0.236 0.000 0.896 104 G HN 0.639 nan 8.290 nan 0.000 0.536 105 Q N -0.435 119.521 119.800 0.260 0.000 2.226 105 Q HA 0.172 4.511 4.340 -0.002 0.000 0.204 105 Q C 1.295 177.510 176.000 0.358 0.000 0.975 105 Q CA 1.133 57.099 55.803 0.272 0.000 0.866 105 Q CB -0.067 28.768 28.738 0.161 0.000 0.915 105 Q HN 1.079 nan 8.270 nan 0.000 0.440 106 G N -0.127 108.846 108.800 0.287 0.000 2.697 106 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.686 106 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.686 106 G C -0.654 174.283 174.900 0.061 0.000 1.179 106 G CA -0.516 44.628 45.100 0.073 0.000 0.765 106 G HN 0.071 nan 8.290 nan 0.000 0.649 107 T N -0.080 114.515 114.554 0.067 0.000 2.855 107 T HA 0.714 5.062 4.350 -0.002 0.000 0.281 107 T C 0.307 175.040 174.700 0.056 0.000 1.007 107 T CA -0.265 61.873 62.100 0.063 0.000 1.009 107 T CB 1.964 70.877 68.868 0.075 0.000 0.983 107 T HN 0.973 nan 8.240 nan 0.000 0.455 108 S N 1.292 117.008 115.700 0.027 0.000 2.499 108 S HA 0.557 5.026 4.470 -0.002 0.000 0.279 108 S C -0.443 174.175 174.600 0.032 0.000 1.219 108 S CA -0.618 57.600 58.200 0.030 0.000 1.062 108 S CB 0.211 63.406 63.200 -0.010 0.000 0.978 108 S HN 0.536 nan 8.310 nan 0.000 0.489 109 V N 4.965 124.931 119.914 0.087 0.000 2.444 109 V HA 0.463 4.582 4.120 -0.002 0.000 0.294 109 V C -0.152 175.977 176.094 0.058 0.000 1.022 109 V CA -0.602 61.724 62.300 0.043 0.000 0.850 109 V CB 1.922 33.752 31.823 0.012 0.000 0.992 109 V HN 0.885 nan 8.190 nan 0.000 0.426 110 T N 4.419 118.978 114.554 0.009 0.000 2.786 110 T HA 0.497 4.846 4.350 -0.002 0.000 0.283 110 T C -0.360 174.368 174.700 0.048 0.000 0.992 110 T CA -0.363 61.749 62.100 0.019 0.000 0.954 110 T CB 1.583 70.408 68.868 -0.072 0.000 0.934 110 T HN 0.318 nan 8.240 nan 0.000 0.440 111 V N 3.544 123.508 119.914 0.083 0.000 2.364 111 V HA 0.764 4.883 4.120 -0.002 0.000 0.272 111 V C 0.169 176.338 176.094 0.125 0.000 1.036 111 V CA -0.275 62.075 62.300 0.083 0.000 0.880 111 V CB 0.950 32.813 31.823 0.067 0.000 0.991 111 V HN 0.949 nan 8.190 nan 0.000 0.460 112 S N 3.020 118.802 115.700 0.137 0.000 2.565 112 S HA 0.341 4.809 4.470 -0.002 0.000 0.274 112 S C 0.501 175.183 174.600 0.136 0.000 1.144 112 S CA 0.095 58.400 58.200 0.176 0.000 0.849 112 S CB 1.957 65.374 63.200 0.362 0.000 1.103 112 S HN 0.699 nan 8.310 nan 0.000 0.455 113 S N 1.752 117.506 115.700 0.089 0.000 2.517 113 S HA 0.445 4.914 4.470 -0.002 0.000 0.214 113 S C 0.965 175.596 174.600 0.051 0.000 0.991 113 S CA 0.252 58.487 58.200 0.060 0.000 0.906 113 S CB -0.129 63.088 63.200 0.029 0.000 0.789 113 S HN 1.190 nan 8.310 nan 0.000 0.513 114 A N 2.832 125.671 122.820 0.031 0.000 2.483 114 A HA 0.514 4.833 4.320 -0.002 0.000 0.238 114 A C 0.789 178.427 177.584 0.090 0.000 1.070 114 A CA -0.268 51.738 52.037 -0.053 0.000 0.770 114 A CB 0.026 18.812 19.000 -0.357 0.000 1.008 114 A HN 0.521 nan 8.150 nan 0.000 0.497 115 S N 1.052 116.790 115.700 0.064 0.000 2.669 115 S HA 0.505 4.974 4.470 -0.002 0.000 0.270 115 S C 0.405 175.164 174.600 0.264 0.000 1.225 115 S CA 0.061 58.346 58.200 0.142 0.000 0.991 115 S CB 0.961 64.211 63.200 0.084 0.000 0.987 115 S HN 0.993 nan 8.310 nan 0.000 0.552 116 T N 0.451 115.160 114.554 0.258 0.000 2.918 116 T HA 0.299 4.648 4.350 -0.002 0.000 0.302 116 T C -0.532 174.330 174.700 0.270 0.000 1.045 116 T CA -0.220 62.066 62.100 0.310 0.000 1.114 116 T CB -0.103 68.880 68.868 0.192 0.000 0.965 116 T HN 0.692 nan 8.240 nan 0.000 0.540 117 K N 2.493 123.100 120.400 0.344 0.000 2.535 117 K HA 0.558 4.877 4.320 -0.002 0.000 0.250 117 K C -0.044 176.713 176.600 0.262 0.000 0.948 117 K CA -0.801 55.638 56.287 0.252 0.000 0.796 117 K CB 1.384 34.004 32.500 0.201 0.000 1.216 117 K HN 0.783 nan 8.250 nan 0.000 0.432 118 G N 3.776 112.690 108.800 0.190 0.000 2.476 118 G HA2 0.350 4.309 3.960 -0.002 0.000 0.269 118 G HA3 0.350 4.309 3.960 -0.002 0.000 0.269 118 G C -2.430 172.477 174.900 0.012 0.000 1.195 118 G CA -1.017 44.158 45.100 0.125 0.000 0.843 118 G HN 0.405 nan 8.290 nan 0.000 0.545 119 P HA 0.234 nan 4.420 nan 0.000 0.277 119 P C -0.272 176.943 177.300 -0.143 0.000 1.240 119 P CA -0.371 62.673 63.100 -0.094 0.000 0.798 119 P CB 1.429 32.979 31.700 -0.250 0.000 0.979 120 S N 0.438 116.016 115.700 -0.203 0.000 2.562 120 S HA 0.327 4.795 4.470 -0.002 0.000 0.275 120 S C 0.031 174.245 174.600 -0.644 0.000 1.281 120 S CA -0.536 57.394 58.200 -0.450 0.000 1.045 120 S CB 0.493 63.350 63.200 -0.570 0.000 0.962 120 S HN 0.208 nan 8.310 nan 0.000 0.503 121 V N 4.531 124.075 119.914 -0.617 0.000 2.357 121 V HA 0.489 4.608 4.120 -0.002 0.000 0.284 121 V C -1.078 174.772 176.094 -0.407 0.000 1.018 121 V CA -0.586 61.447 62.300 -0.444 0.000 0.841 121 V CB 0.248 31.930 31.823 -0.235 0.000 0.991 121 V HN 0.680 nan 8.190 nan 0.000 0.437 122 F N 6.154 126.120 119.950 0.027 0.000 2.480 122 F HA 0.646 5.171 4.527 -0.002 0.000 0.329 122 F C -2.058 173.775 175.800 0.056 0.000 1.091 122 F CA -3.141 54.882 58.000 0.038 0.000 0.972 122 F CB 1.749 40.772 39.000 0.039 0.000 1.150 122 F HN 0.276 nan 8.300 nan 0.000 0.467 123 P HA 0.235 nan 4.420 nan 0.000 0.275 123 P C -0.945 176.460 177.300 0.175 0.000 1.228 123 P CA -0.162 63.055 63.100 0.196 0.000 0.786 123 P CB 1.243 33.041 31.700 0.162 0.000 0.927 124 L N 2.210 123.533 121.223 0.167 0.000 2.297 124 L HA 0.474 4.813 4.340 -0.002 0.000 0.277 124 L C 0.787 177.707 176.870 0.084 0.000 1.040 124 L CA -0.827 54.082 54.840 0.115 0.000 0.867 124 L CB 0.830 42.958 42.059 0.114 0.000 1.244 124 L HN 0.350 nan 8.230 nan 0.000 0.433 125 A N 5.443 128.302 122.820 0.065 0.000 2.401 125 A HA 0.654 4.973 4.320 -0.002 0.000 0.259 125 A C -2.130 175.462 177.584 0.014 0.000 1.103 125 A CA -0.974 51.092 52.037 0.048 0.000 0.789 125 A CB -0.158 18.873 19.000 0.051 0.000 1.035 125 A HN 0.398 nan 8.150 nan 0.000 0.491 126 P HA 0.395 nan 4.420 nan 0.000 0.278 126 P C -0.468 176.826 177.300 -0.009 0.000 1.258 126 P CA -0.332 62.748 63.100 -0.033 0.000 0.811 126 P CB 1.504 33.154 31.700 -0.085 0.000 1.063 127 S N -0.705 114.988 115.700 -0.013 0.000 2.541 127 S HA 0.275 4.743 4.470 -0.002 0.000 0.280 127 S C 1.127 175.724 174.600 -0.005 0.000 1.112 127 S CA -0.406 57.792 58.200 -0.002 0.000 0.925 127 S CB 1.263 64.463 63.200 -0.000 0.000 1.067 127 S HN 0.403 nan 8.310 nan 0.000 0.479 128 S N 2.647 118.349 115.700 0.003 0.000 2.447 128 S HA 0.008 4.477 4.470 -0.002 0.000 0.233 128 S C 1.178 175.778 174.600 0.001 0.000 1.006 128 S CA 1.275 59.477 58.200 0.003 0.000 0.957 128 S CB -0.268 62.938 63.200 0.010 0.000 0.773 128 S HN 0.739 nan 8.310 nan 0.000 0.507 129 K N 0.512 120.912 120.400 0.001 0.000 2.393 129 K HA 0.270 4.589 4.320 -0.002 0.000 0.193 129 K C 0.435 177.033 176.600 -0.003 0.000 1.026 129 K CA -0.065 56.222 56.287 -0.000 0.000 1.064 129 K CB 0.503 33.003 32.500 0.001 0.000 0.833 129 K HN 0.110 nan 8.250 nan 0.000 0.521 134 S N 1.123 116.818 115.700 -0.008 0.000 2.502 134 S HA 0.706 5.175 4.470 -0.002 0.000 0.304 134 S C 1.229 175.827 174.600 -0.003 0.000 1.097 134 S CA 0.574 58.772 58.200 -0.004 0.000 1.045 134 S CB 0.795 63.993 63.200 -0.003 0.000 1.019 134 S HN 2.480 nan 8.310 nan 0.000 0.481 135 G N 2.513 111.312 108.800 -0.001 0.000 2.305 135 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.287 135 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.287 135 G C 1.158 176.057 174.900 -0.001 0.000 1.036 135 G CA 0.714 45.814 45.100 0.000 0.000 0.887 135 G HN 2.057 nan 8.290 nan 0.000 0.505 136 G N -2.261 106.537 108.800 -0.003 0.000 2.184 136 G HA2 0.091 4.050 3.960 -0.002 0.000 0.264 136 G HA3 0.091 4.050 3.960 -0.002 0.000 0.264 136 G C 0.739 175.634 174.900 -0.009 0.000 0.975 136 G CA 1.588 46.685 45.100 -0.005 0.000 0.642 136 G HN 2.628 nan 8.290 nan 0.000 0.536 137 T N -2.224 112.323 114.554 -0.012 0.000 2.932 137 T HA 0.894 5.243 4.350 -0.002 0.000 0.289 137 T C -0.088 174.594 174.700 -0.030 0.000 1.039 137 T CA 0.334 62.420 62.100 -0.022 0.000 1.024 137 T CB 2.446 71.300 68.868 -0.022 0.000 1.090 137 T HN 1.711 nan 8.240 nan 0.000 0.496 138 A N 0.907 123.697 122.820 -0.050 0.000 2.325 138 A HA 0.917 5.235 4.320 -0.002 0.000 0.333 138 A C -0.048 177.474 177.584 -0.103 0.000 1.155 138 A CA -0.840 51.157 52.037 -0.068 0.000 0.814 138 A CB 0.882 19.838 19.000 -0.074 0.000 1.206 138 A HN 1.537 nan 8.150 nan 0.000 0.482 139 A N 1.169 123.930 122.820 -0.097 0.000 2.355 139 A HA 0.778 5.097 4.320 -0.002 0.000 0.317 139 A C -0.667 176.837 177.584 -0.133 0.000 1.094 139 A CA -0.458 51.515 52.037 -0.107 0.000 0.764 139 A CB 0.631 19.604 19.000 -0.045 0.000 1.230 139 A HN 1.885 nan 8.150 nan 0.000 0.448 140 L N -0.275 120.831 121.223 -0.194 0.000 2.403 140 L HA 1.098 5.437 4.340 -0.002 0.000 0.253 140 L C 0.051 176.861 176.870 -0.101 0.000 1.045 140 L CA -0.171 54.574 54.840 -0.159 0.000 0.845 140 L CB 1.615 43.510 42.059 -0.273 0.000 1.447 140 L HN 1.293 nan 8.230 nan 0.000 0.411 141 G N -1.308 107.548 108.800 0.093 0.000 2.490 141 G HA2 0.539 4.498 3.960 -0.002 0.000 0.308 141 G HA3 0.539 4.498 3.960 -0.002 0.000 0.308 141 G C -2.058 173.117 174.900 0.457 0.000 1.286 141 G CA -0.406 44.893 45.100 0.331 0.000 0.825 141 G HN 0.791 nan 8.290 nan 0.000 0.479 142 c N -0.333 118.533 118.600 0.443 0.000 2.482 142 c HA 0.688 5.257 4.570 -0.002 0.000 0.317 142 c C -0.451 173.753 174.090 0.190 0.000 1.197 142 c CA -0.541 55.933 56.329 0.241 0.000 1.432 142 c CB 0.671 43.219 42.510 0.062 0.000 2.062 142 c HN 0.755 nan 8.230 nan 0.000 0.471 143 L N 5.015 126.339 121.223 0.168 0.000 2.255 143 L HA 0.579 4.917 4.340 -0.002 0.000 0.289 143 L C -0.421 176.494 176.870 0.075 0.000 1.046 143 L CA 0.270 55.208 54.840 0.162 0.000 0.816 143 L CB 0.934 43.134 42.059 0.235 0.000 1.197 143 L HN 0.519 nan 8.230 nan 0.000 0.427 144 V N 6.109 126.062 119.914 0.064 0.000 2.304 144 V HA 0.361 4.480 4.120 -0.002 0.000 0.262 144 V C 0.232 176.396 176.094 0.118 0.000 1.061 144 V CA -0.508 61.784 62.300 -0.012 0.000 0.872 144 V CB 0.398 32.176 31.823 -0.075 0.000 1.077 144 V HN 0.718 nan 8.190 nan 0.000 0.480 145 K N 3.237 123.669 120.400 0.052 0.000 2.270 145 K HA 0.451 4.770 4.320 -0.002 0.000 0.255 145 K C -0.883 175.811 176.600 0.156 0.000 0.936 145 K CA -0.526 55.854 56.287 0.154 0.000 0.809 145 K CB 1.101 33.719 32.500 0.196 0.000 1.131 145 K HN 0.583 nan 8.250 nan 0.000 0.427 146 D N 2.114 122.620 120.400 0.177 0.000 2.897 146 D HA -0.185 4.454 4.640 -0.002 0.000 0.250 146 D C -1.442 174.951 176.300 0.155 0.000 1.086 146 D CA 1.151 55.217 54.000 0.109 0.000 0.799 146 D CB -1.388 39.466 40.800 0.091 0.000 1.043 146 D HN 0.510 nan 8.370 nan 0.000 0.427 147 Y N -1.311 119.017 120.300 0.046 0.000 2.570 147 Y HA 0.827 5.375 4.550 -0.002 0.000 0.345 147 Y C -1.149 174.908 175.900 0.260 0.000 1.014 147 Y CA -1.780 56.319 58.100 -0.002 0.000 1.063 147 Y CB 1.573 39.836 38.460 -0.329 0.000 1.272 147 Y HN -0.023 nan 8.280 nan 0.000 0.477 148 F N 3.760 123.832 119.950 0.204 0.000 2.635 148 F HA 0.688 5.214 4.527 -0.002 0.000 0.314 148 F C -3.014 173.024 175.800 0.397 0.000 1.119 148 F CA -2.177 55.987 58.000 0.273 0.000 1.000 148 F CB 2.417 41.505 39.000 0.147 0.000 1.278 148 F HN 0.453 nan 8.300 nan 0.000 0.446 149 P HA 0.242 nan 4.420 nan 0.000 0.310 149 P C -0.943 176.327 177.300 -0.050 0.000 1.309 149 P CA -0.278 62.371 63.100 -0.752 0.000 0.769 149 P CB 1.049 32.193 31.700 -0.927 0.000 1.327 150 E N 0.043 120.089 120.200 -0.258 0.000 2.408 150 E HA 0.193 4.542 4.350 -0.002 0.000 0.259 150 E C -1.831 174.746 176.600 -0.040 0.000 1.110 150 E CA -0.862 55.453 56.400 -0.142 0.000 0.929 150 E CB -0.427 29.046 29.700 -0.378 0.000 0.971 150 E HN 0.417 nan 8.360 nan 0.000 0.438 151 P HA 0.260 nan 4.420 nan 0.000 0.292 151 P C -0.892 176.472 177.300 0.107 0.000 1.304 151 P CA -0.620 62.512 63.100 0.052 0.000 0.848 151 P CB 0.985 32.689 31.700 0.007 0.000 1.260 152 V N -3.334 116.576 119.914 -0.006 0.000 2.715 152 V HA 0.828 4.947 4.120 -0.002 0.000 0.310 152 V C -0.085 175.965 176.094 -0.073 0.000 1.054 152 V CA -0.691 61.536 62.300 -0.121 0.000 0.928 152 V CB 1.022 32.582 31.823 -0.437 0.000 1.007 152 V HN 0.757 nan 8.190 nan 0.000 0.437 153 T N 1.012 115.525 114.554 -0.069 0.000 2.859 153 T HA 0.845 5.194 4.350 -0.002 0.000 0.281 153 T C -0.339 174.309 174.700 -0.086 0.000 1.005 153 T CA -0.535 61.532 62.100 -0.054 0.000 1.025 153 T CB 1.524 70.371 68.868 -0.035 0.000 0.977 153 T HN 0.858 nan 8.240 nan 0.000 0.458 163 S N -0.225 115.497 115.700 0.037 0.000 3.641 163 S HA -0.153 4.316 4.470 -0.002 0.000 0.346 163 S C 1.324 175.942 174.600 0.031 0.000 1.074 163 S CA 1.781 59.990 58.200 0.015 0.000 1.026 163 S CB -1.369 61.836 63.200 0.009 0.000 0.908 163 S HN 1.142 nan 8.310 nan 0.000 0.479 164 G N -0.367 108.466 108.800 0.056 0.000 2.205 164 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.261 164 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.261 164 G C 0.964 175.902 174.900 0.064 0.000 0.980 164 G CA 0.970 46.106 45.100 0.061 0.000 0.632 164 G HN 1.719 nan 8.290 nan 0.000 0.533 165 A N -0.844 122.014 122.820 0.065 0.000 2.015 165 A HA 0.463 4.782 4.320 -0.002 0.000 0.219 165 A C 1.285 178.909 177.584 0.067 0.000 1.163 165 A CA 1.778 53.848 52.037 0.054 0.000 0.646 165 A CB -0.002 19.023 19.000 0.042 0.000 0.806 165 A HN 1.378 nan 8.150 nan 0.000 0.448 166 L N 0.718 122.007 121.223 0.110 0.000 2.280 166 L HA 0.502 4.841 4.340 -0.002 0.000 0.287 166 L C 0.839 177.769 176.870 0.100 0.000 1.023 166 L CA 0.923 55.827 54.840 0.107 0.000 0.819 166 L CB 1.346 43.499 42.059 0.157 0.000 1.212 166 L HN 0.301 nan 8.230 nan 0.000 0.420 167 T N -1.107 113.469 114.554 0.038 0.000 3.057 167 T HA 0.212 4.561 4.350 -0.002 0.000 0.254 167 T C 0.714 175.387 174.700 -0.046 0.000 0.965 167 T CA 0.128 62.236 62.100 0.014 0.000 0.978 167 T CB -0.198 68.679 68.868 0.015 0.000 1.169 167 T HN 0.420 nan 8.240 nan 0.000 0.489 168 S N 1.686 117.357 115.700 -0.049 0.000 2.537 168 S HA 0.537 5.005 4.470 -0.002 0.000 0.286 168 S C 0.937 175.463 174.600 -0.124 0.000 1.299 168 S CA 0.499 58.653 58.200 -0.077 0.000 1.067 168 S CB -0.158 63.012 63.200 -0.049 0.000 0.864 168 S HN 1.216 nan 8.310 nan 0.000 0.494 172 H N 1.893 120.915 119.070 -0.080 0.000 2.823 172 H HA 0.542 5.097 4.556 -0.002 0.000 0.332 172 H C -0.659 174.574 175.328 -0.160 0.000 0.980 172 H CA -0.375 55.542 56.048 -0.218 0.000 1.286 172 H CB 2.316 31.844 29.762 -0.390 0.000 1.541 172 H HN 0.595 nan 8.280 nan 0.000 0.521 173 T N 4.982 119.520 114.554 -0.027 0.000 2.756 173 T HA 0.295 4.644 4.350 -0.002 0.000 0.290 173 T C 0.318 174.980 174.700 -0.062 0.000 0.985 173 T CA -0.478 61.664 62.100 0.070 0.000 0.955 173 T CB 0.121 69.060 68.868 0.119 0.000 0.930 173 T HN 0.164 nan 8.240 nan 0.000 0.451 174 F N 3.755 123.783 119.950 0.130 0.000 2.382 174 F HA 0.379 4.905 4.527 -0.002 0.000 0.331 174 F C -1.547 174.310 175.800 0.095 0.000 1.121 174 F CA -2.257 55.802 58.000 0.098 0.000 1.183 174 F CB 0.027 39.080 39.000 0.088 0.000 1.207 174 F HN 0.346 nan 8.300 nan 0.000 0.555 175 P HA 0.115 nan 4.420 nan 0.000 0.267 175 P C -0.891 176.536 177.300 0.212 0.000 1.200 175 P CA -0.257 62.950 63.100 0.178 0.000 0.772 175 P CB 0.344 32.130 31.700 0.144 0.000 0.855 176 A N 2.491 125.424 122.820 0.189 0.000 2.386 176 A HA 0.477 4.795 4.320 -0.002 0.000 0.248 176 A C 0.174 177.897 177.584 0.231 0.000 1.082 176 A CA -0.290 51.884 52.037 0.229 0.000 0.789 176 A CB 0.023 19.153 19.000 0.218 0.000 1.025 176 A HN 0.474 nan 8.150 nan 0.000 0.490 177 V N 0.295 120.346 119.914 0.227 0.000 2.667 177 V HA 0.737 4.856 4.120 -0.002 0.000 0.308 177 V C -0.469 175.708 176.094 0.138 0.000 1.048 177 V CA -1.030 61.371 62.300 0.168 0.000 0.928 177 V CB 1.406 33.286 31.823 0.096 0.000 1.004 177 V HN 0.888 nan 8.190 nan 0.000 0.444 178 L N 3.969 125.209 121.223 0.029 0.000 2.257 178 L HA 0.522 4.861 4.340 -0.002 0.000 0.290 178 L C 0.296 177.074 176.870 -0.153 0.000 1.044 178 L CA 0.317 55.021 54.840 -0.228 0.000 0.810 178 L CB 0.828 42.740 42.059 -0.245 0.000 1.193 178 L HN 0.917 nan 8.230 nan 0.000 0.425 179 Q N 2.077 121.771 119.800 -0.177 0.000 2.382 179 Q HA 0.396 4.735 4.340 -0.002 0.000 0.229 179 Q C 0.520 176.453 176.000 -0.113 0.000 1.006 179 Q CA -0.279 55.461 55.803 -0.105 0.000 0.916 179 Q CB 0.772 29.462 28.738 -0.079 0.000 1.235 179 Q HN 0.843 nan 8.270 nan 0.000 0.512 183 G N 1.378 110.069 108.800 -0.181 0.000 2.179 183 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.260 183 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.260 183 G C -0.133 174.577 174.900 -0.316 0.000 0.977 183 G CA 0.468 45.413 45.100 -0.257 0.000 0.641 183 G HN 0.764 nan 8.290 nan 0.000 0.533 184 L N -0.371 120.695 121.223 -0.261 0.000 2.334 184 L HA 0.707 5.046 4.340 -0.002 0.000 0.272 184 L C 0.439 177.084 176.870 -0.375 0.000 1.020 184 L CA -1.570 53.134 54.840 -0.226 0.000 0.812 184 L CB 1.019 43.020 42.059 -0.096 0.000 1.264 184 L HN 0.049 nan 8.230 nan 0.000 0.439 185 Y N 0.318 120.422 120.300 -0.326 0.000 2.316 185 Y HA 0.454 5.003 4.550 -0.002 0.000 0.324 185 Y C 0.526 176.184 175.900 -0.404 0.000 1.267 185 Y CA 0.026 57.824 58.100 -0.503 0.000 1.311 185 Y CB 1.760 39.620 38.460 -1.001 0.000 1.267 185 Y HN 0.445 nan 8.280 nan 0.000 0.516 186 S N 2.329 118.076 115.700 0.079 0.000 2.546 186 S HA 0.761 5.230 4.470 -0.002 0.000 0.272 186 S C -1.904 172.867 174.600 0.285 0.000 1.140 186 S CA -0.666 57.668 58.200 0.222 0.000 0.920 186 S CB 0.477 63.757 63.200 0.133 0.000 1.083 186 S HN 0.565 nan 8.310 nan 0.000 0.476 187 L N 1.844 123.262 121.223 0.325 0.000 2.409 187 L HA 1.011 5.349 4.340 -0.002 0.000 0.255 187 L C -0.610 176.387 176.870 0.213 0.000 1.027 187 L CA -0.597 54.400 54.840 0.262 0.000 0.834 187 L CB 1.525 43.754 42.059 0.285 0.000 1.426 187 L HN 0.586 nan 8.230 nan 0.000 0.411 188 S N 0.049 115.889 115.700 0.233 0.000 2.566 188 S HA 0.880 5.349 4.470 -0.002 0.000 0.298 188 S C -0.539 174.304 174.600 0.406 0.000 1.083 188 S CA -0.372 57.974 58.200 0.243 0.000 0.978 188 S CB 1.547 64.821 63.200 0.124 0.000 1.073 188 S HN 1.122 nan 8.310 nan 0.000 0.491 189 S N 1.036 116.973 115.700 0.395 0.000 2.532 189 S HA 0.753 5.222 4.470 -0.002 0.000 0.299 189 S C -0.655 174.265 174.600 0.534 0.000 1.105 189 S CA -0.447 58.050 58.200 0.494 0.000 1.018 189 S CB 0.643 64.129 63.200 0.477 0.000 1.021 189 S HN 1.659 nan 8.310 nan 0.000 0.483 190 V N 2.064 122.225 119.914 0.412 0.000 3.040 190 V HA 0.933 5.052 4.120 -0.002 0.000 0.312 190 V C -1.131 174.878 176.094 -0.142 0.000 1.115 190 V CA -0.731 61.670 62.300 0.169 0.000 0.998 190 V CB 1.710 33.671 31.823 0.230 0.000 1.042 190 V HN 0.593 nan 8.190 nan 0.000 0.433 191 V N 2.252 121.932 119.914 -0.390 0.000 2.531 191 V HA 0.721 4.840 4.120 -0.002 0.000 0.301 191 V C 0.167 176.074 176.094 -0.312 0.000 1.034 191 V CA 0.204 62.206 62.300 -0.496 0.000 0.865 191 V CB 2.067 33.367 31.823 -0.872 0.000 0.995 191 V HN 1.251 nan 8.190 nan 0.000 0.424 192 T N 1.939 116.369 114.554 -0.207 0.000 2.855 192 T HA 0.864 5.213 4.350 -0.002 0.000 0.281 192 T C -0.534 174.083 174.700 -0.139 0.000 1.007 192 T CA -0.699 61.314 62.100 -0.145 0.000 1.009 192 T CB 1.727 70.561 68.868 -0.057 0.000 0.983 192 T HN 0.944 nan 8.240 nan 0.000 0.455 193 V N -1.144 118.696 119.914 -0.123 0.000 3.078 193 V HA 0.785 4.903 4.120 -0.002 0.000 0.311 193 V C -3.212 172.854 176.094 -0.046 0.000 1.138 193 V CA -3.409 58.846 62.300 -0.075 0.000 1.007 193 V CB 1.548 33.337 31.823 -0.058 0.000 1.045 193 V HN 0.650 nan 8.190 nan 0.000 0.432 194 P HA 0.155 nan 4.420 nan 0.000 0.260 194 P C 1.045 178.341 177.300 -0.006 0.000 1.185 194 P CA 0.616 63.710 63.100 -0.011 0.000 0.763 194 P CB 0.734 32.433 31.700 -0.002 0.000 0.776 195 S N 2.181 117.875 115.700 -0.009 0.000 2.390 195 S HA -0.227 4.241 4.470 -0.002 0.000 0.234 195 S C 1.744 176.348 174.600 0.007 0.000 1.063 195 S CA 2.131 60.327 58.200 -0.006 0.000 1.108 195 S CB -0.903 62.294 63.200 -0.005 0.000 0.975 195 S HN 0.522 nan 8.310 nan 0.000 0.442 196 S N 1.117 116.823 115.700 0.010 0.000 2.547 196 S HA -0.013 4.456 4.470 -0.002 0.000 0.235 196 S C 1.811 176.427 174.600 0.026 0.000 0.980 196 S CA 0.827 59.037 58.200 0.016 0.000 0.941 196 S CB -0.261 62.946 63.200 0.012 0.000 0.763 196 S HN 0.745 nan 8.310 nan 0.000 0.532 197 S N 0.309 116.029 115.700 0.035 0.000 2.540 197 S HA 0.209 4.678 4.470 -0.002 0.000 0.218 197 S C 1.409 176.069 174.600 0.101 0.000 0.977 197 S CA -0.309 57.925 58.200 0.055 0.000 0.918 197 S CB -0.173 63.058 63.200 0.052 0.000 0.806 197 S HN 0.238 nan 8.310 nan 0.000 0.496 198 L N 3.260 124.536 121.223 0.087 0.000 1.963 198 L HA 0.060 4.399 4.340 -0.002 0.000 0.220 198 L C 2.272 179.256 176.870 0.190 0.000 1.076 198 L CA 2.409 57.326 54.840 0.129 0.000 0.772 198 L CB -1.422 40.671 42.059 0.058 0.000 0.892 198 L HN 0.475 nan 8.230 nan 0.000 0.435 199 G N -1.939 106.927 108.800 0.109 0.000 3.061 199 G HA2 -0.012 3.946 3.960 -0.002 0.000 0.208 199 G HA3 -0.012 3.946 3.960 -0.002 0.000 0.208 199 G C 0.758 175.686 174.900 0.048 0.000 1.175 199 G CA 0.588 45.739 45.100 0.086 0.000 0.812 199 G HN 0.385 nan 8.290 nan 0.000 0.523 206 Y N 1.703 122.081 120.300 0.131 0.000 2.338 206 Y HA 0.714 5.262 4.550 -0.003 0.000 0.328 206 Y C -0.060 176.028 175.900 0.313 0.000 0.965 206 Y CA -1.064 57.180 58.100 0.240 0.000 1.208 206 Y CB 0.891 39.468 38.460 0.196 0.000 1.132 206 Y HN 0.442 nan 8.280 nan 0.000 0.469 207 I N 3.951 124.765 120.570 0.407 0.000 2.406 207 I HA 0.396 4.565 4.170 -0.002 0.000 0.290 207 I C -0.397 175.699 176.117 -0.034 0.000 0.999 207 I CA -0.925 60.485 61.300 0.183 0.000 1.124 207 I CB 1.256 39.298 38.000 0.069 0.000 1.289 207 I HN 0.685 nan 8.210 nan 0.000 0.441 208 c N 3.091 121.423 118.600 -0.447 0.000 2.369 208 c HA 0.578 5.147 4.570 -0.002 0.000 0.358 208 c C -0.166 173.615 174.090 -0.516 0.000 1.274 208 c CA -0.814 54.882 56.329 -1.055 0.000 1.935 208 c CB -0.684 40.925 42.510 -1.501 0.000 2.431 208 c HN 0.791 nan 8.230 nan 0.000 0.545 209 N N 2.169 120.598 118.700 -0.452 0.000 2.444 209 N HA 0.576 5.315 4.740 -0.002 0.000 0.262 209 N C -1.025 174.339 175.510 -0.245 0.000 0.974 209 N CA -0.446 52.450 53.050 -0.255 0.000 0.933 209 N CB 1.768 40.157 38.487 -0.163 0.000 1.137 209 N HN 0.648 nan 8.380 nan 0.000 0.498 210 V N 2.198 121.991 119.914 -0.202 0.000 2.417 210 V HA 0.420 4.539 4.120 -0.002 0.000 0.291 210 V C -0.411 175.606 176.094 -0.129 0.000 1.024 210 V CA -0.758 61.432 62.300 -0.184 0.000 0.861 210 V CB 1.366 33.066 31.823 -0.205 0.000 0.985 210 V HN 0.661 nan 8.190 nan 0.000 0.436 211 N N 2.569 121.205 118.700 -0.106 0.000 2.354 211 N HA 0.338 5.077 4.740 -0.002 0.000 0.287 211 N C -1.033 174.464 175.510 -0.022 0.000 1.016 211 N CA -0.449 52.564 53.050 -0.061 0.000 0.871 211 N CB 1.325 39.780 38.487 -0.055 0.000 1.299 211 N HN 0.841 nan 8.380 nan 0.000 0.482 212 H N 4.363 123.358 119.070 -0.124 0.000 2.675 212 H HA 0.210 4.765 4.556 -0.002 0.000 0.258 212 H C 0.398 175.688 175.328 -0.063 0.000 1.271 212 H CA -0.384 55.594 56.048 -0.118 0.000 1.462 212 H CB 0.754 30.431 29.762 -0.142 0.000 1.467 212 H HN 0.533 nan 8.280 nan 0.000 0.501 213 K N 2.504 122.772 120.400 -0.220 0.000 2.059 213 K HA -0.122 4.197 4.320 -0.002 0.000 0.212 213 K C -1.015 175.423 176.600 -0.271 0.000 1.050 213 K CA 1.280 57.450 56.287 -0.195 0.000 0.927 213 K CB -1.149 31.272 32.500 -0.130 0.000 0.714 213 K HN 0.470 nan 8.250 nan 0.000 0.447 214 P HA -0.144 nan 4.420 nan 0.000 0.217 214 P C 1.215 178.390 177.300 -0.209 0.000 1.148 214 P CA 1.703 64.606 63.100 -0.330 0.000 0.828 214 P CB -0.042 31.421 31.700 -0.396 0.000 0.783 215 S N -3.467 112.095 115.700 -0.230 0.000 2.554 215 S HA 0.141 4.610 4.470 -0.002 0.000 0.226 215 S C 0.680 175.284 174.600 0.008 0.000 0.980 215 S CA -0.367 57.839 58.200 0.010 0.000 0.939 215 S CB -0.927 62.399 63.200 0.209 0.000 0.832 215 S HN -0.030 nan 8.310 nan 0.000 0.486 216 N N 1.698 120.370 118.700 -0.046 0.000 2.721 216 N HA -0.115 4.624 4.740 -0.002 0.000 0.249 216 N C -1.128 174.382 175.510 -0.000 0.000 1.072 216 N CA 1.267 54.301 53.050 -0.026 0.000 0.710 216 N CB -1.702 36.775 38.487 -0.018 0.000 0.993 216 N HN 0.575 nan 8.380 nan 0.000 0.547 217 T N 1.151 115.720 114.554 0.025 0.000 2.733 217 T HA 0.287 4.635 4.350 -0.002 0.000 0.294 217 T C 0.537 175.234 174.700 -0.005 0.000 0.956 217 T CA -0.293 61.823 62.100 0.026 0.000 0.987 217 T CB 1.790 70.697 68.868 0.065 0.000 0.920 217 T HN -0.028 nan 8.240 nan 0.000 0.470 218 K N 2.854 123.240 120.400 -0.023 0.000 2.307 218 K HA 0.632 4.951 4.320 -0.002 0.000 0.263 218 K C -1.171 175.398 176.600 -0.052 0.000 0.973 218 K CA -0.696 55.566 56.287 -0.042 0.000 0.846 218 K CB 2.077 34.554 32.500 -0.038 0.000 1.100 218 K HN 0.310 nan 8.250 nan 0.000 0.438 219 V N 2.953 122.821 119.914 -0.077 0.000 2.588 219 V HA 0.226 4.345 4.120 -0.002 0.000 0.304 219 V C -1.009 175.025 176.094 -0.101 0.000 1.042 219 V CA -0.934 61.315 62.300 -0.085 0.000 0.877 219 V CB 2.081 33.841 31.823 -0.104 0.000 0.996 219 V HN 0.666 nan 8.190 nan 0.000 0.425 220 D N 3.637 123.990 120.400 -0.079 0.000 2.441 220 D HA 0.386 5.025 4.640 -0.002 0.000 0.231 220 D C -0.361 175.902 176.300 -0.062 0.000 1.073 220 D CA -0.471 53.480 54.000 -0.081 0.000 0.850 220 D CB 1.893 42.661 40.800 -0.052 0.000 1.062 220 D HN 0.304 nan 8.370 nan 0.000 0.524 221 K N 1.677 122.027 120.400 -0.083 0.000 2.293 221 K HA 0.214 4.533 4.320 -0.002 0.000 0.267 221 K C -0.303 176.310 176.600 0.022 0.000 1.010 221 K CA -0.689 55.580 56.287 -0.030 0.000 0.875 221 K CB 1.007 33.483 32.500 -0.040 0.000 1.106 221 K HN 0.038 nan 8.250 nan 0.000 0.450 222 K N 3.575 124.011 120.400 0.061 0.000 2.339 222 K HA 0.219 4.537 4.320 -0.002 0.000 0.286 222 K C -0.657 176.039 176.600 0.159 0.000 1.050 222 K CA -0.492 55.863 56.287 0.113 0.000 0.956 222 K CB 0.564 33.115 32.500 0.084 0.000 0.990 222 K HN 0.349 nan 8.250 nan 0.000 0.475 227 P HA -0.025 nan 4.420 nan 0.000 0.257 227 P C -0.680 176.653 177.300 0.055 0.000 1.162 227 P CA 1.006 64.148 63.100 0.071 0.000 0.762 227 P CB 0.364 32.112 31.700 0.080 0.000 0.753 228 K N 0.000 120.424 120.400 0.040 0.000 2.780 228 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 228 K CA 0.000 56.307 56.287 0.034 0.000 0.838 228 K CB 0.000 32.523 32.500 0.039 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543