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_B 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 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.409 56.400 0.015 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 V N 3.232 123.129 119.914 -0.029 0.000 2.485 2 V HA 0.235 4.355 4.120 -0.001 0.000 0.287 2 V C -0.135 175.968 176.094 0.016 0.000 1.022 2 V CA 0.769 63.026 62.300 -0.073 0.000 1.067 2 V CB 0.706 32.205 31.823 -0.541 0.000 0.967 2 V HN 0.201 nan 8.190 nan 0.000 0.479 3 K N 5.469 125.903 120.400 0.056 0.000 2.427 3 K HA 0.654 4.973 4.320 -0.001 0.000 0.252 3 K C -1.328 175.316 176.600 0.073 0.000 0.931 3 K CA -0.765 55.557 56.287 0.058 0.000 0.793 3 K CB 2.394 34.907 32.500 0.021 0.000 1.211 3 K HN 0.473 nan 8.250 nan 0.000 0.426 4 L N 5.143 126.415 121.223 0.081 0.000 2.442 4 L HA 0.402 4.741 4.340 -0.001 0.000 0.261 4 L C -1.005 175.899 176.870 0.056 0.000 1.000 4 L CA -0.501 54.379 54.840 0.066 0.000 0.882 4 L CB 0.971 43.087 42.059 0.095 0.000 1.207 4 L HN 0.391 nan 8.230 nan 0.000 0.443 5 L N 2.749 123.985 121.223 0.021 0.000 2.265 5 L HA 0.436 4.776 4.340 -0.001 0.000 0.289 5 L C -0.011 176.885 176.870 0.044 0.000 1.033 5 L CA -0.557 54.304 54.840 0.035 0.000 0.814 5 L CB 1.684 43.752 42.059 0.014 0.000 1.203 5 L HN 0.495 nan 8.230 nan 0.000 0.423 6 E N 1.839 122.092 120.200 0.087 0.000 2.318 6 E HA 0.583 4.933 4.350 -0.001 0.000 0.265 6 E C -0.514 176.141 176.600 0.092 0.000 1.069 6 E CA -0.155 56.323 56.400 0.129 0.000 0.893 6 E CB 1.701 31.519 29.700 0.197 0.000 1.076 6 E HN 0.651 nan 8.360 nan 0.000 0.414 7 S N -0.619 115.139 115.700 0.097 0.000 2.672 7 S HA 0.727 5.196 4.470 -0.001 0.000 0.271 7 S C 0.509 175.133 174.600 0.040 0.000 1.171 7 S CA -0.512 57.720 58.200 0.054 0.000 0.817 7 S CB 1.459 64.681 63.200 0.037 0.000 1.150 7 S HN 0.891 nan 8.310 nan 0.000 0.478 8 G N -0.743 108.060 108.800 0.005 0.000 2.195 8 G HA2 0.061 4.020 3.960 -0.001 0.000 0.224 8 G HA3 0.061 4.020 3.960 -0.001 0.000 0.224 8 G C 0.637 175.501 174.900 -0.061 0.000 0.990 8 G CA 0.231 45.316 45.100 -0.026 0.000 0.639 8 G HN 1.462 nan 8.290 nan 0.000 0.514 9 G N -0.567 108.202 108.800 -0.051 0.000 2.553 9 G HA2 0.778 4.737 3.960 -0.001 0.000 0.278 9 G HA3 0.778 4.737 3.960 -0.001 0.000 0.278 9 G C 0.869 175.731 174.900 -0.063 0.000 1.349 9 G CA 1.206 46.267 45.100 -0.064 0.000 1.037 9 G HN 1.960 nan 8.290 nan 0.000 0.508 10 G N -2.012 106.749 108.800 -0.064 0.000 2.318 10 G HA2 0.227 4.187 3.960 -0.001 0.000 0.367 10 G HA3 0.227 4.187 3.960 -0.001 0.000 0.367 10 G C -0.993 173.871 174.900 -0.061 0.000 1.260 10 G CA -0.278 44.779 45.100 -0.073 0.000 1.055 10 G HN 1.119 nan 8.290 nan 0.000 0.484 11 L N 1.125 122.320 121.223 -0.047 0.000 2.331 11 L HA 0.690 5.029 4.340 -0.001 0.000 0.278 11 L C 0.754 177.626 176.870 0.003 0.000 1.106 11 L CA 0.817 55.651 54.840 -0.009 0.000 0.824 11 L CB 0.812 42.891 42.059 0.033 0.000 1.142 11 L HN 1.610 nan 8.230 nan 0.000 0.443 12 A N 4.900 127.729 122.820 0.015 0.000 2.414 12 A HA 0.568 4.887 4.320 -0.001 0.000 0.306 12 A C -0.958 176.643 177.584 0.028 0.000 1.054 12 A CA -0.677 51.362 52.037 0.004 0.000 0.724 12 A CB 1.195 20.178 19.000 -0.029 0.000 1.267 12 A HN 0.675 nan 8.150 nan 0.000 0.418 13 Q N 1.345 121.155 119.800 0.018 0.000 2.340 13 Q HA 0.297 4.636 4.340 -0.001 0.000 0.249 13 Q C -2.250 173.757 176.000 0.012 0.000 0.957 13 Q CA -1.591 54.227 55.803 0.025 0.000 0.882 13 Q CB 0.595 29.343 28.738 0.016 0.000 1.235 13 Q HN 0.421 nan 8.270 nan 0.000 0.439 14 P HA -0.088 nan 4.420 nan 0.000 0.264 14 P C 0.490 177.786 177.300 -0.006 0.000 1.183 14 P CA 1.062 64.169 63.100 0.011 0.000 0.763 14 P CB 0.368 32.079 31.700 0.018 0.000 0.807 15 G N 1.532 110.321 108.800 -0.019 0.000 2.234 15 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.260 15 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.260 15 G C 0.679 175.552 174.900 -0.044 0.000 0.987 15 G CA 0.017 45.098 45.100 -0.031 0.000 0.625 15 G HN 0.900 nan 8.290 nan 0.000 0.532 16 G N -0.151 108.623 108.800 -0.043 0.000 2.621 16 G HA2 0.681 4.640 3.960 -0.001 0.000 0.271 16 G HA3 0.681 4.640 3.960 -0.001 0.000 0.271 16 G C 0.373 175.224 174.900 -0.081 0.000 1.236 16 G CA 0.954 46.022 45.100 -0.054 0.000 0.958 16 G HN 1.642 nan 8.290 nan 0.000 0.512 17 S N -1.720 113.927 115.700 -0.088 0.000 2.638 17 S HA 0.807 5.277 4.470 -0.001 0.000 0.302 17 S C -1.138 173.391 174.600 -0.117 0.000 1.096 17 S CA -0.786 57.343 58.200 -0.119 0.000 0.953 17 S CB 2.110 65.240 63.200 -0.118 0.000 1.107 17 S HN 0.766 nan 8.310 nan 0.000 0.503 18 L N 0.392 121.526 121.223 -0.148 0.000 2.556 18 L HA 0.635 4.974 4.340 -0.001 0.000 0.257 18 L C -1.418 175.351 176.870 -0.168 0.000 0.955 18 L CA -0.360 54.391 54.840 -0.148 0.000 0.850 18 L CB 2.301 44.259 42.059 -0.170 0.000 1.398 18 L HN 0.956 nan 8.230 nan 0.000 0.412 19 K N 3.963 124.283 120.400 -0.134 0.000 2.425 19 K HA 0.706 5.025 4.320 -0.001 0.000 0.259 19 K C -1.554 174.988 176.600 -0.096 0.000 0.978 19 K CA -0.430 55.790 56.287 -0.113 0.000 0.883 19 K CB 0.787 33.243 32.500 -0.074 0.000 1.110 19 K HN 0.602 nan 8.250 nan 0.000 0.436 20 L N 2.574 123.701 121.223 -0.159 0.000 2.379 20 L HA 0.527 4.866 4.340 -0.001 0.000 0.269 20 L C 0.111 177.036 176.870 0.092 0.000 1.084 20 L CA -0.728 54.042 54.840 -0.115 0.000 0.802 20 L CB 1.624 43.484 42.059 -0.332 0.000 1.175 20 L HN 0.700 nan 8.230 nan 0.000 0.448 21 S N 0.500 116.322 115.700 0.203 0.000 2.595 21 S HA 0.665 5.134 4.470 -0.001 0.000 0.281 21 S C -1.113 173.612 174.600 0.209 0.000 1.117 21 S CA -0.826 57.528 58.200 0.256 0.000 0.873 21 S CB 1.993 65.355 63.200 0.271 0.000 1.108 21 S HN 0.762 nan 8.310 nan 0.000 0.477 22 c N 2.328 120.953 118.600 0.042 0.000 2.516 22 c HA 0.846 5.415 4.570 -0.001 0.000 0.338 22 c C 0.020 173.993 174.090 -0.195 0.000 1.132 22 c CA 0.113 56.425 56.329 -0.028 0.000 1.310 22 c CB -0.041 42.420 42.510 -0.082 0.000 1.898 22 c HN 1.299 nan 8.230 nan 0.000 0.452 23 A N 4.394 127.118 122.820 -0.160 0.000 2.305 23 A HA 0.898 5.217 4.320 -0.001 0.000 0.322 23 A C -0.003 177.442 177.584 -0.231 0.000 1.187 23 A CA 0.099 51.991 52.037 -0.242 0.000 0.825 23 A CB 0.925 19.826 19.000 -0.166 0.000 1.164 23 A HN 1.881 nan 8.150 nan 0.000 0.498 24 A N 1.680 124.274 122.820 -0.376 0.000 2.356 24 A HA 0.919 5.239 4.320 -0.001 0.000 0.323 24 A C 0.034 177.393 177.584 -0.375 0.000 1.119 24 A CA 0.105 51.953 52.037 -0.315 0.000 0.790 24 A CB 1.170 19.979 19.000 -0.317 0.000 1.273 24 A HN 2.241 nan 8.150 nan 0.000 0.452 25 S N -0.597 114.929 115.700 -0.290 0.000 2.588 25 S HA 0.707 5.176 4.470 -0.001 0.000 0.269 25 S C 0.395 174.896 174.600 -0.165 0.000 1.157 25 S CA 0.208 58.250 58.200 -0.264 0.000 0.824 25 S CB 0.977 64.087 63.200 -0.151 0.000 1.126 25 S HN 2.676 nan 8.310 nan 0.000 0.464 26 G N 0.092 108.818 108.800 -0.124 0.000 2.176 26 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.253 26 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.253 26 G C -0.188 174.767 174.900 0.093 0.000 0.979 26 G CA 0.652 45.747 45.100 -0.008 0.000 0.641 26 G HN 1.975 nan 8.290 nan 0.000 0.530 27 F N -1.683 118.218 119.950 -0.081 0.000 2.715 27 F HA 0.755 5.281 4.527 -0.001 0.000 0.318 27 F C -0.649 175.192 175.800 0.068 0.000 1.141 27 F CA -1.734 56.238 58.000 -0.046 0.000 0.950 27 F CB 0.768 39.648 39.000 -0.199 0.000 1.374 27 F HN -0.111 nan 8.300 nan 0.000 0.477 28 D N 1.700 122.295 120.400 0.325 0.000 2.545 28 D HA 0.057 4.696 4.640 -0.001 0.000 0.227 28 D C 0.916 177.427 176.300 0.351 0.000 1.150 28 D CA -0.055 54.091 54.000 0.243 0.000 1.046 28 D CB -0.511 40.437 40.800 0.246 0.000 1.098 28 D HN 0.552 nan 8.370 nan 0.000 0.502 29 F N 3.125 122.988 119.950 -0.144 0.000 2.147 29 F HA -0.261 4.265 4.527 -0.001 0.000 0.301 29 F C 1.948 177.823 175.800 0.124 0.000 1.084 29 F CA 1.588 59.545 58.000 -0.072 0.000 1.268 29 F CB 0.160 38.958 39.000 -0.337 0.000 1.009 29 F HN 0.262 nan 8.300 nan 0.000 0.486 30 R N -0.146 120.416 120.500 0.103 0.000 2.154 30 R HA -0.186 4.153 4.340 -0.001 0.000 0.248 30 R C 2.081 178.329 176.300 -0.086 0.000 1.155 30 R CA 1.805 57.902 56.100 -0.005 0.000 0.979 30 R CB -0.422 29.897 30.300 0.032 0.000 0.869 30 R HN 0.371 nan 8.270 nan 0.000 0.452 31 R N -1.020 119.464 120.500 -0.027 0.000 2.300 31 R HA 0.078 4.418 4.340 -0.001 0.000 0.199 31 R C -0.177 175.956 176.300 -0.278 0.000 0.920 31 R CA 0.252 56.258 56.100 -0.158 0.000 1.046 31 R CB 0.365 30.538 30.300 -0.211 0.000 0.984 31 R HN 0.129 nan 8.270 nan 0.000 0.493 32 Y N -0.795 119.460 120.300 -0.074 0.000 2.387 32 Y HA 0.188 4.737 4.550 -0.002 0.000 0.336 32 Y C -0.053 175.791 175.900 -0.093 0.000 1.067 32 Y CA -1.411 56.683 58.100 -0.009 0.000 1.114 32 Y CB 0.742 39.224 38.460 0.036 0.000 1.208 32 Y HN -0.097 nan 8.280 nan 0.000 0.458 33 W N 4.116 125.370 121.300 -0.076 0.000 2.181 33 W HA 0.314 4.973 4.660 -0.001 0.000 0.335 33 W C -0.372 176.104 176.519 -0.073 0.000 1.310 33 W CA -0.257 57.015 57.345 -0.121 0.000 1.226 33 W CB 0.251 29.631 29.460 -0.133 0.000 1.155 33 W HN 0.164 nan 8.180 nan 0.000 0.565 34 M N 2.031 121.665 119.600 0.056 0.000 2.602 34 M HA 0.454 4.933 4.480 -0.001 0.000 0.312 34 M C -0.470 175.781 176.300 -0.081 0.000 1.181 34 M CA -0.711 54.559 55.300 -0.050 0.000 0.910 34 M CB 1.929 34.455 32.600 -0.124 0.000 1.723 34 M HN 0.265 nan 8.290 nan 0.000 0.459 35 T N 0.603 115.029 114.554 -0.212 0.000 2.900 35 T HA 0.578 4.928 4.350 -0.001 0.000 0.295 35 T C -1.510 172.932 174.700 -0.430 0.000 1.044 35 T CA -0.474 61.488 62.100 -0.230 0.000 0.995 35 T CB 1.298 70.115 68.868 -0.086 0.000 1.072 35 T HN 0.541 nan 8.240 nan 0.000 0.473 36 W N 1.598 122.765 121.300 -0.222 0.000 2.478 36 W HA 0.677 5.336 4.660 -0.000 0.000 0.318 36 W C -0.726 175.681 176.519 -0.187 0.000 1.062 36 W CA -0.581 56.680 57.345 -0.140 0.000 1.210 36 W CB 1.355 30.771 29.460 -0.073 0.000 1.325 36 W HN 0.343 nan 8.180 nan 0.000 0.496 37 V N 3.992 124.045 119.914 0.232 0.000 2.876 37 V HA 0.634 4.753 4.120 -0.001 0.000 0.312 37 V C -0.255 176.025 176.094 0.310 0.000 1.085 37 V CA -1.336 61.103 62.300 0.231 0.000 0.945 37 V CB 1.977 33.947 31.823 0.246 0.000 1.017 37 V HN 0.601 nan 8.190 nan 0.000 0.428 38 R N 2.749 123.337 120.500 0.145 0.000 2.854 38 R HA 0.821 5.160 4.340 -0.001 0.000 0.271 38 R C -1.208 175.127 176.300 0.058 0.000 0.994 38 R CA -0.887 55.155 56.100 -0.096 0.000 0.945 38 R CB 2.361 32.283 30.300 -0.630 0.000 1.194 38 R HN 0.662 nan 8.270 nan 0.000 0.476 39 Q N 1.953 121.754 119.800 0.003 0.000 2.295 39 Q HA 0.449 4.788 4.340 -0.001 0.000 0.259 39 Q C -1.456 174.554 176.000 0.017 0.000 0.966 39 Q CA -0.560 55.303 55.803 0.100 0.000 0.763 39 Q CB 2.170 31.090 28.738 0.302 0.000 1.283 39 Q HN 0.861 nan 8.270 nan 0.000 0.445 40 A N 4.692 127.525 122.820 0.021 0.000 2.386 40 A HA 0.522 4.841 4.320 -0.001 0.000 0.248 40 A C -2.293 175.327 177.584 0.061 0.000 1.082 40 A CA -1.073 50.986 52.037 0.036 0.000 0.789 40 A CB -0.156 18.873 19.000 0.050 0.000 1.025 40 A HN 0.579 nan 8.150 nan 0.000 0.490 41 P HA 0.185 nan 4.420 nan 0.000 0.261 41 P C 1.010 178.358 177.300 0.081 0.000 1.183 41 P CA 1.961 65.110 63.100 0.081 0.000 0.761 41 P CB 0.382 32.144 31.700 0.103 0.000 0.785 42 G N 2.007 110.853 108.800 0.077 0.000 2.189 42 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.267 42 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.267 42 G C 0.248 175.184 174.900 0.060 0.000 0.975 42 G CA 0.363 45.504 45.100 0.069 0.000 0.644 42 G HN 0.540 nan 8.290 nan 0.000 0.537 43 K N -0.400 120.038 120.400 0.063 0.000 2.354 43 K HA 0.646 4.965 4.320 -0.001 0.000 0.238 43 K C 1.118 177.755 176.600 0.061 0.000 1.068 43 K CA -0.474 55.848 56.287 0.059 0.000 0.925 43 K CB 1.046 33.581 32.500 0.060 0.000 1.286 43 K HN 0.212 nan 8.250 nan 0.000 0.500 44 G N 0.220 109.055 108.800 0.059 0.000 2.535 44 G HA2 0.356 4.315 3.960 -0.001 0.000 0.282 44 G HA3 0.356 4.315 3.960 -0.001 0.000 0.282 44 G C -0.427 174.526 174.900 0.089 0.000 1.350 44 G CA -0.744 44.392 45.100 0.062 0.000 1.039 44 G HN 0.295 nan 8.290 nan 0.000 0.509 45 L N -0.238 121.046 121.223 0.101 0.000 2.395 45 L HA 0.441 4.780 4.340 -0.001 0.000 0.269 45 L C 0.294 177.262 176.870 0.164 0.000 1.133 45 L CA -0.151 54.786 54.840 0.161 0.000 0.812 45 L CB 1.268 43.441 42.059 0.190 0.000 1.125 45 L HN 0.495 nan 8.230 nan 0.000 0.452 46 E N 1.790 122.102 120.200 0.187 0.000 2.260 46 E HA 0.117 4.466 4.350 -0.001 0.000 0.266 46 E C -1.728 175.010 176.600 0.229 0.000 0.887 46 E CA -0.725 55.781 56.400 0.178 0.000 0.777 46 E CB 1.452 31.215 29.700 0.104 0.000 1.205 46 E HN 0.466 nan 8.360 nan 0.000 0.414 47 W N 6.365 127.702 121.300 0.061 0.000 2.303 47 W HA 0.200 4.859 4.660 -0.001 0.000 0.318 47 W C 0.139 176.669 176.519 0.017 0.000 1.362 47 W CA 0.072 57.449 57.345 0.052 0.000 1.234 47 W CB 0.443 29.932 29.460 0.048 0.000 1.248 47 W HN 0.655 nan 8.180 nan 0.000 0.546 48 I N 4.337 124.698 120.570 -0.349 0.000 2.499 48 I HA 0.361 4.530 4.170 -0.001 0.000 0.243 48 I C 1.487 177.174 176.117 -0.716 0.000 1.085 48 I CA 0.948 61.979 61.300 -0.447 0.000 1.422 48 I CB -0.568 37.215 38.000 -0.363 0.000 1.165 48 I HN 0.528 nan 8.210 nan 0.000 0.440 49 G N 0.314 108.431 108.800 -1.138 0.000 2.342 49 G HA2 0.480 4.439 3.960 -0.001 0.000 0.297 49 G HA3 0.480 4.439 3.960 -0.001 0.000 0.297 49 G C -1.926 172.458 174.900 -0.859 0.000 1.313 49 G CA -0.612 43.694 45.100 -1.323 0.000 0.830 49 G HN 0.231 nan 8.290 nan 0.000 0.506 50 E N -1.184 118.767 120.200 -0.416 0.000 2.393 50 E HA 0.810 5.160 4.350 -0.001 0.000 0.273 50 E C -0.826 175.743 176.600 -0.052 0.000 0.918 50 E CA -0.964 55.425 56.400 -0.019 0.000 0.773 50 E CB 2.993 32.943 29.700 0.416 0.000 1.275 50 E HN 0.649 nan 8.360 nan 0.000 0.451 51 I N 0.053 120.587 120.570 -0.060 0.000 3.631 51 I HA 0.368 4.537 4.170 -0.001 0.000 0.294 51 I C -2.176 173.630 176.117 -0.518 0.000 1.154 51 I CA -2.611 58.552 61.300 -0.229 0.000 1.092 51 I CB 2.514 40.426 38.000 -0.147 0.000 1.367 51 I HN 0.357 nan 8.210 nan 0.000 0.470 52 P HA -0.010 nan 4.420 nan 0.000 0.217 52 P C -0.027 177.103 177.300 -0.283 0.000 1.154 52 P CA 1.045 63.896 63.100 -0.415 0.000 0.841 52 P CB -0.014 31.493 31.700 -0.322 0.000 0.790 53 D N -2.080 118.153 120.400 -0.278 0.000 2.340 53 D HA 0.066 4.705 4.640 -0.001 0.000 0.217 53 D C 0.154 176.366 176.300 -0.147 0.000 1.081 53 D CA -0.108 53.790 54.000 -0.169 0.000 0.842 53 D CB -0.621 40.100 40.800 -0.132 0.000 0.934 53 D HN -0.171 nan 8.370 nan 0.000 0.511 54 S N -0.616 114.967 115.700 -0.196 0.000 3.270 54 S HA -0.257 4.212 4.470 -0.001 0.000 0.293 54 S C 1.192 175.724 174.600 -0.114 0.000 1.278 54 S CA 0.940 59.057 58.200 -0.139 0.000 1.038 54 S CB -1.400 61.766 63.200 -0.056 0.000 1.218 54 S HN 0.522 nan 8.310 nan 0.000 0.659 55 R N 0.344 120.760 120.500 -0.139 0.000 2.276 55 R HA 0.084 4.424 4.340 -0.001 0.000 0.196 55 R C -0.043 176.208 176.300 -0.082 0.000 0.961 55 R CA 0.844 56.892 56.100 -0.087 0.000 1.024 55 R CB 0.288 30.546 30.300 -0.070 0.000 0.940 55 R HN 0.323 nan 8.270 nan 0.000 0.480 56 T N 1.417 115.874 114.554 -0.162 0.000 2.864 56 T HA 0.470 4.820 4.350 -0.001 0.000 0.310 56 T C -0.379 174.233 174.700 -0.146 0.000 1.040 56 T CA -0.388 61.641 62.100 -0.117 0.000 0.977 56 T CB 1.283 70.066 68.868 -0.143 0.000 0.976 56 T HN -0.012 nan 8.240 nan 0.000 0.459 57 I N 3.835 124.374 120.570 -0.052 0.000 2.439 57 I HA 0.393 4.562 4.170 -0.001 0.000 0.285 57 I C -0.508 175.548 176.117 -0.102 0.000 1.021 57 I CA -0.939 60.286 61.300 -0.126 0.000 1.091 57 I CB 1.458 39.386 38.000 -0.119 0.000 1.242 57 I HN 0.412 nan 8.210 nan 0.000 0.439 58 N N 5.797 124.431 118.700 -0.110 0.000 2.399 58 N HA 0.520 5.259 4.740 -0.001 0.000 0.295 58 N C -1.325 174.061 175.510 -0.205 0.000 1.048 58 N CA -0.478 52.601 53.050 0.049 0.000 0.886 58 N CB 2.138 40.840 38.487 0.357 0.000 1.185 58 N HN 0.367 nan 8.380 nan 0.000 0.487 59 Y N 0.058 120.438 120.300 0.133 0.000 2.524 59 Y HA 0.365 4.915 4.550 -0.001 0.000 0.344 59 Y C 0.694 176.702 175.900 0.179 0.000 1.012 59 Y CA -0.980 57.132 58.100 0.020 0.000 1.068 59 Y CB 1.591 40.079 38.460 0.047 0.000 1.249 59 Y HN 0.341 nan 8.280 nan 0.000 0.468 60 M N 4.851 124.628 119.600 0.295 0.000 2.269 60 M HA 0.089 4.568 4.480 -0.001 0.000 0.350 60 M C -1.794 174.656 176.300 0.249 0.000 1.429 60 M CA -1.014 54.486 55.300 0.333 0.000 1.063 60 M CB 0.852 33.597 32.600 0.241 0.000 1.841 60 M HN 0.389 nan 8.290 nan 0.000 0.455 61 P HA -0.183 nan 4.420 nan 0.000 0.216 61 P C 1.149 178.529 177.300 0.134 0.000 1.150 61 P CA 1.871 65.072 63.100 0.169 0.000 0.843 61 P CB -0.033 31.751 31.700 0.139 0.000 0.787 62 S N -0.826 114.953 115.700 0.132 0.000 2.402 62 S HA -0.074 4.395 4.470 -0.001 0.000 0.229 62 S C 1.636 176.321 174.600 0.142 0.000 1.021 62 S CA 1.009 59.281 58.200 0.120 0.000 0.974 62 S CB -1.452 61.818 63.200 0.117 0.000 0.800 62 S HN 0.124 nan 8.310 nan 0.000 0.484 63 L N 0.524 121.848 121.223 0.168 0.000 2.611 63 L HA 0.320 4.659 4.340 -0.001 0.000 0.229 63 L C 2.304 179.288 176.870 0.189 0.000 1.137 63 L CA -0.010 54.990 54.840 0.266 0.000 0.901 63 L CB -0.325 41.795 42.059 0.102 0.000 1.098 63 L HN 0.235 nan 8.230 nan 0.000 0.456 64 K N 1.455 121.888 120.400 0.055 0.000 2.089 64 K HA -0.219 4.100 4.320 -0.001 0.000 0.210 64 K C 1.001 177.434 176.600 -0.279 0.000 1.048 64 K CA 2.024 58.225 56.287 -0.143 0.000 0.926 64 K CB 0.092 32.584 32.500 -0.014 0.000 0.714 64 K HN 0.443 nan 8.250 nan 0.000 0.448 65 D N -1.432 118.901 120.400 -0.111 0.000 2.501 65 D HA 0.020 4.659 4.640 -0.001 0.000 0.226 65 D C 0.866 177.095 176.300 -0.120 0.000 1.198 65 D CA -0.018 53.912 54.000 -0.117 0.000 0.830 65 D CB 0.645 41.407 40.800 -0.064 0.000 1.014 65 D HN 0.084 nan 8.370 nan 0.000 0.496 66 K N -0.880 119.448 120.400 -0.120 0.000 2.474 66 K HA 0.206 4.525 4.320 -0.001 0.000 0.202 66 K C -0.626 175.657 176.600 -0.528 0.000 1.248 66 K CA -0.056 56.050 56.287 -0.302 0.000 0.946 66 K CB 0.699 33.008 32.500 -0.319 0.000 1.102 66 K HN -0.066 nan 8.250 nan 0.000 0.541 67 F N 1.103 120.963 119.950 -0.149 0.000 2.508 67 F HA 0.492 5.019 4.527 -0.001 0.000 0.325 67 F C -0.245 175.503 175.800 -0.087 0.000 1.090 67 F CA -0.914 57.035 58.000 -0.086 0.000 0.945 67 F CB 1.490 40.508 39.000 0.030 0.000 1.156 67 F HN -0.224 nan 8.300 nan 0.000 0.463 68 I N 4.265 124.942 120.570 0.180 0.000 2.447 68 I HA 0.399 4.568 4.170 -0.001 0.000 0.287 68 I C -0.853 175.425 176.117 0.268 0.000 1.023 68 I CA -0.426 61.012 61.300 0.229 0.000 1.083 68 I CB 1.769 39.821 38.000 0.086 0.000 1.245 68 I HN 0.424 nan 8.210 nan 0.000 0.434 69 I N 5.697 126.489 120.570 0.370 0.000 2.359 69 I HA 0.464 4.633 4.170 -0.001 0.000 0.294 69 I C 0.225 176.477 176.117 0.226 0.000 0.987 69 I CA 0.054 61.515 61.300 0.268 0.000 1.225 69 I CB 1.644 39.744 38.000 0.166 0.000 1.366 69 I HN 0.683 nan 8.210 nan 0.000 0.466 70 S N 6.192 122.059 115.700 0.278 0.000 2.705 70 S HA 0.859 5.328 4.470 -0.001 0.000 0.280 70 S C -0.827 173.981 174.600 0.346 0.000 1.174 70 S CA -1.080 57.271 58.200 0.251 0.000 0.823 70 S CB 2.629 65.956 63.200 0.212 0.000 1.162 70 S HN 0.790 nan 8.310 nan 0.000 0.487 71 R N -0.354 120.335 120.500 0.314 0.000 2.692 71 R HA 0.679 5.018 4.340 -0.001 0.000 0.269 71 R C -2.491 173.998 176.300 0.314 0.000 1.030 71 R CA -0.698 55.592 56.100 0.317 0.000 0.882 71 R CB 1.380 31.813 30.300 0.223 0.000 1.250 71 R HN 0.610 nan 8.270 nan 0.000 0.465 72 D N 1.131 121.719 120.400 0.314 0.000 2.421 72 D HA 0.218 4.857 4.640 -0.001 0.000 0.254 72 D C -0.425 175.989 176.300 0.190 0.000 1.238 72 D CA -0.533 53.612 54.000 0.241 0.000 0.919 72 D CB 1.251 42.229 40.800 0.297 0.000 1.152 72 D HN 0.552 nan 8.370 nan 0.000 0.552 73 N N 2.165 120.991 118.700 0.210 0.000 2.223 73 N HA -0.116 4.624 4.740 -0.001 0.000 0.185 73 N C 1.620 177.198 175.510 0.113 0.000 1.016 73 N CA 1.152 54.352 53.050 0.249 0.000 0.863 73 N CB 0.002 38.589 38.487 0.167 0.000 0.983 73 N HN 0.562 nan 8.380 nan 0.000 0.429 74 A N 0.809 123.666 122.820 0.061 0.000 2.015 74 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 74 A C 1.708 179.279 177.584 -0.022 0.000 1.163 74 A CA 1.144 53.192 52.037 0.019 0.000 0.646 74 A CB -0.007 19.004 19.000 0.019 0.000 0.806 74 A HN 0.165 nan 8.150 nan 0.000 0.448 75 K N -0.203 120.173 120.400 -0.041 0.000 2.399 75 K HA 0.099 4.418 4.320 -0.001 0.000 0.204 75 K C -0.498 175.943 176.600 -0.266 0.000 1.023 75 K CA -0.259 55.969 56.287 -0.098 0.000 1.127 75 K CB 0.208 32.693 32.500 -0.024 0.000 0.856 75 K HN 0.403 nan 8.250 nan 0.000 0.514 76 N N 1.944 120.417 118.700 -0.378 0.000 2.707 76 N HA -0.148 4.592 4.740 -0.001 0.000 0.253 76 N C -1.019 173.684 175.510 -1.346 0.000 0.998 76 N CA 0.961 53.428 53.050 -0.972 0.000 0.751 76 N CB -0.906 37.171 38.487 -0.684 0.000 0.920 76 N HN 0.106 nan 8.380 nan 0.000 0.539 77 S N -0.051 115.059 115.700 -0.983 0.000 2.570 77 S HA 0.737 5.207 4.470 -0.001 0.000 0.286 77 S C -0.432 173.841 174.600 -0.545 0.000 1.099 77 S CA -0.790 56.976 58.200 -0.722 0.000 0.913 77 S CB 2.837 65.721 63.200 -0.526 0.000 1.085 77 S HN 0.304 nan 8.310 nan 0.000 0.480 78 L N 2.253 123.159 121.223 -0.528 0.000 2.370 78 L HA 0.765 5.105 4.340 -0.001 0.000 0.266 78 L C -2.093 174.632 176.870 -0.242 0.000 1.002 78 L CA -0.309 54.401 54.840 -0.217 0.000 0.818 78 L CB 1.217 43.263 42.059 -0.021 0.000 1.325 78 L HN 0.693 nan 8.230 nan 0.000 0.418 79 Y N 4.175 124.738 120.300 0.438 0.000 2.536 79 Y HA 0.759 5.309 4.550 -0.001 0.000 0.347 79 Y C -1.041 175.022 175.900 0.272 0.000 1.000 79 Y CA -0.909 57.397 58.100 0.344 0.000 1.051 79 Y CB 2.086 40.638 38.460 0.153 0.000 1.259 79 Y HN 0.526 nan 8.280 nan 0.000 0.468 80 L N 2.620 123.860 121.223 0.028 0.000 2.482 80 L HA 0.531 4.870 4.340 -0.001 0.000 0.269 80 L C -1.071 175.665 176.870 -0.224 0.000 0.967 80 L CA -0.522 54.101 54.840 -0.360 0.000 0.851 80 L CB 1.818 43.079 42.059 -1.330 0.000 1.242 80 L HN 0.743 nan 8.230 nan 0.000 0.404 81 Q N 4.211 123.948 119.800 -0.105 0.000 2.226 81 Q HA 0.909 5.248 4.340 -0.001 0.000 0.256 81 Q C -1.888 174.005 176.000 -0.178 0.000 0.962 81 Q CA -0.308 55.423 55.803 -0.120 0.000 0.887 81 Q CB 1.639 30.336 28.738 -0.068 0.000 1.282 81 Q HN 0.730 nan 8.270 nan 0.000 0.449 82 L N 3.070 124.235 121.223 -0.097 0.000 2.705 82 L HA 0.517 4.856 4.340 -0.001 0.000 0.260 82 L C -0.973 175.886 176.870 -0.019 0.000 0.921 82 L CA -0.682 54.118 54.840 -0.066 0.000 0.948 82 L CB 1.943 43.967 42.059 -0.060 0.000 1.427 82 L HN 0.814 nan 8.230 nan 0.000 0.432 83 R N -0.105 120.400 120.500 0.009 0.000 2.950 83 R HA 0.587 4.927 4.340 -0.001 0.000 0.253 83 R C 0.806 177.143 176.300 0.062 0.000 1.168 83 R CA -0.344 55.776 56.100 0.033 0.000 1.014 83 R CB 1.129 31.449 30.300 0.032 0.000 1.228 83 R HN 0.514 nan 8.270 nan 0.000 0.487 84 S N -0.223 115.518 115.700 0.068 0.000 2.419 84 S HA -0.180 4.289 4.470 -0.001 0.000 0.235 84 S C 1.202 175.861 174.600 0.098 0.000 1.019 84 S CA 1.422 59.674 58.200 0.088 0.000 0.982 84 S CB -0.488 62.761 63.200 0.082 0.000 0.789 84 S HN 0.692 nan 8.310 nan 0.000 0.490 85 E N 1.234 121.490 120.200 0.093 0.000 2.338 85 E HA -0.079 4.270 4.350 -0.001 0.000 0.197 85 E C 0.766 177.447 176.600 0.135 0.000 1.007 85 E CA 0.924 57.386 56.400 0.103 0.000 0.849 85 E CB -0.143 29.615 29.700 0.096 0.000 0.774 85 E HN 0.581 nan 8.360 nan 0.000 0.506 86 D N 0.430 120.923 120.400 0.155 0.000 2.340 86 D HA 0.015 4.655 4.640 -0.001 0.000 0.220 86 D C -0.023 176.434 176.300 0.261 0.000 1.039 86 D CA 0.280 54.422 54.000 0.237 0.000 0.866 86 D CB 0.219 41.145 40.800 0.210 0.000 0.913 86 D HN -0.121 nan 8.370 nan 0.000 0.523 87 S N 0.801 116.606 115.700 0.176 0.000 2.506 87 S HA 0.439 4.908 4.470 -0.001 0.000 0.291 87 S C 0.278 174.958 174.600 0.133 0.000 1.230 87 S CA -0.236 58.061 58.200 0.162 0.000 1.107 87 S CB 0.589 63.867 63.200 0.130 0.000 0.942 87 S HN 0.342 nan 8.310 nan 0.000 0.502 88 A N 3.491 126.404 122.820 0.156 0.000 2.540 88 A HA 0.616 4.936 4.320 -0.001 0.000 0.291 88 A C -1.462 176.117 177.584 -0.008 0.000 1.083 88 A CA -0.867 51.165 52.037 -0.009 0.000 0.650 88 A CB 0.596 19.454 19.000 -0.237 0.000 1.292 88 A HN 0.590 nan 8.150 nan 0.000 0.435 89 L N 0.936 122.074 121.223 -0.143 0.000 2.331 89 L HA 0.430 4.769 4.340 -0.001 0.000 0.278 89 L C -1.252 175.330 176.870 -0.480 0.000 1.106 89 L CA -0.055 54.631 54.840 -0.256 0.000 0.824 89 L CB 0.530 42.365 42.059 -0.372 0.000 1.142 89 L HN 0.655 nan 8.230 nan 0.000 0.443 90 Y N 2.733 122.854 120.300 -0.297 0.000 2.328 90 Y HA 0.420 4.969 4.550 -0.001 0.000 0.337 90 Y C -0.689 175.192 175.900 -0.032 0.000 0.966 90 Y CA -0.495 57.554 58.100 -0.084 0.000 1.136 90 Y CB 1.059 39.532 38.460 0.022 0.000 1.170 90 Y HN 0.292 nan 8.280 nan 0.000 0.470 91 Y N 1.605 122.170 120.300 0.442 0.000 2.352 91 Y HA 0.420 4.970 4.550 -0.001 0.000 0.339 91 Y C 0.031 176.023 175.900 0.153 0.000 0.992 91 Y CA -1.220 57.078 58.100 0.331 0.000 1.100 91 Y CB 1.319 39.997 38.460 0.364 0.000 1.192 91 Y HN 0.600 nan 8.280 nan 0.000 0.458 92 c N 4.819 123.457 118.600 0.064 0.000 2.415 92 c HA 0.824 5.393 4.570 -0.001 0.000 0.369 92 c C -0.525 173.377 174.090 -0.313 0.000 1.279 92 c CA -0.327 55.719 56.329 -0.471 0.000 1.886 92 c CB -1.443 40.845 42.510 -0.369 0.000 2.468 92 c HN 0.626 nan 8.230 nan 0.000 0.553 93 V N 7.336 126.970 119.914 -0.466 0.000 2.623 93 V HA 0.467 4.586 4.120 -0.001 0.000 0.304 93 V C -0.129 175.759 176.094 -0.343 0.000 1.054 93 V CA -0.679 61.310 62.300 -0.518 0.000 0.882 93 V CB 1.577 32.842 31.823 -0.929 0.000 1.002 93 V HN 0.900 nan 8.190 nan 0.000 0.424 94 R N 3.740 124.087 120.500 -0.254 0.000 2.347 94 R HA 0.527 4.867 4.340 -0.001 0.000 0.304 94 R C -0.876 175.359 176.300 -0.108 0.000 1.072 94 R CA -0.398 55.587 56.100 -0.193 0.000 0.980 94 R CB 0.841 30.912 30.300 -0.383 0.000 0.986 94 R HN 0.631 nan 8.270 nan 0.000 0.448 95 L N 4.180 125.419 121.223 0.027 0.000 2.264 95 L HA 0.344 4.683 4.340 -0.001 0.000 0.289 95 L C -1.122 175.884 176.870 0.227 0.000 1.044 95 L CA -0.209 54.704 54.840 0.122 0.000 0.807 95 L CB 1.403 43.587 42.059 0.208 0.000 1.192 95 L HN 0.688 nan 8.230 nan 0.000 0.425 96 D N 4.080 124.582 120.400 0.171 0.000 2.274 96 D HA 0.256 4.895 4.640 -0.001 0.000 0.239 96 D C -1.281 175.109 176.300 0.151 0.000 1.104 96 D CA 0.158 54.292 54.000 0.224 0.000 0.840 96 D CB 0.453 41.357 40.800 0.174 0.000 1.100 96 D HN 0.351 nan 8.370 nan 0.000 0.477 97 F N 2.539 122.456 119.950 -0.054 0.000 2.450 97 F HA 0.402 4.929 4.527 -0.001 0.000 0.332 97 F C -0.170 175.562 175.800 -0.114 0.000 1.093 97 F CA -0.542 57.353 58.000 -0.175 0.000 1.003 97 F CB 1.493 40.310 39.000 -0.305 0.000 1.151 97 F HN 0.207 nan 8.300 nan 0.000 0.474 98 D N 4.232 124.508 120.400 -0.207 0.000 2.445 98 D HA 0.079 4.719 4.640 -0.001 0.000 0.236 98 D C -0.985 175.200 176.300 -0.192 0.000 1.315 98 D CA -0.091 53.843 54.000 -0.111 0.000 0.924 98 D CB 1.245 41.999 40.800 -0.077 0.000 1.447 98 D HN 0.242 nan 8.370 nan 0.000 0.532 99 V N 4.580 124.413 119.914 -0.135 0.000 2.000 99 V HA 0.012 4.131 4.120 -0.001 0.000 0.257 99 V C 0.725 176.764 176.094 -0.093 0.000 1.801 99 V CA 0.710 62.927 62.300 -0.139 0.000 1.713 99 V CB -1.002 30.801 31.823 -0.033 0.000 1.531 99 V HN 0.398 nan 8.190 nan 0.000 0.493 100 L N 2.583 123.846 121.223 0.067 0.000 2.313 100 L HA 0.400 4.739 4.340 -0.001 0.000 0.273 100 L C 0.798 177.776 176.870 0.179 0.000 1.028 100 L CA -0.439 54.438 54.840 0.061 0.000 0.871 100 L CB 1.319 43.424 42.059 0.078 0.000 1.242 100 L HN 0.404 nan 8.230 nan 0.000 0.434 101 D N 0.880 121.316 120.400 0.061 0.000 2.431 101 D HA -0.053 4.586 4.640 -0.001 0.000 0.235 101 D C 0.031 176.280 176.300 -0.087 0.000 0.980 101 D CA 0.708 54.709 54.000 0.002 0.000 0.912 101 D CB 0.147 40.914 40.800 -0.056 0.000 1.056 101 D HN 0.164 nan 8.370 nan 0.000 0.494 102 Y N -0.609 119.695 120.300 0.007 0.000 2.341 102 Y HA 0.447 4.996 4.550 -0.002 0.000 0.338 102 Y C -0.818 175.115 175.900 0.056 0.000 0.965 102 Y CA -1.082 57.046 58.100 0.047 0.000 1.108 102 Y CB 1.327 39.711 38.460 -0.127 0.000 1.180 102 Y HN -0.182 nan 8.280 nan 0.000 0.458 103 W N 1.613 122.943 121.300 0.050 0.000 2.666 103 W HA 0.666 5.324 4.660 -0.002 0.000 0.334 103 W C 0.368 176.935 176.519 0.080 0.000 1.051 103 W CA -1.296 56.065 57.345 0.026 0.000 1.224 103 W CB 1.537 30.954 29.460 -0.071 0.000 1.405 103 W HN 0.683 nan 8.180 nan 0.000 0.513 104 G N 0.888 109.875 108.800 0.310 0.000 2.606 104 G HA2 0.100 4.059 3.960 -0.001 0.000 0.252 104 G HA3 0.100 4.059 3.960 -0.001 0.000 0.252 104 G C 0.358 175.482 174.900 0.373 0.000 1.206 104 G CA -0.383 44.882 45.100 0.275 0.000 0.861 104 G HN 0.649 nan 8.290 nan 0.000 0.561 105 Q N -0.312 119.656 119.800 0.280 0.000 2.291 105 Q HA 0.202 4.542 4.340 -0.001 0.000 0.205 105 Q C 1.293 177.507 176.000 0.357 0.000 0.970 105 Q CA 0.947 56.920 55.803 0.283 0.000 0.876 105 Q CB 0.005 28.845 28.738 0.170 0.000 0.935 105 Q HN 1.045 nan 8.270 nan 0.000 0.455 106 G N -0.089 108.886 108.800 0.292 0.000 2.617 106 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.686 106 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.686 106 G C -0.889 174.051 174.900 0.068 0.000 1.214 106 G CA -0.387 44.766 45.100 0.088 0.000 0.796 106 G HN 0.017 nan 8.290 nan 0.000 0.654 107 T N -0.231 114.363 114.554 0.066 0.000 2.841 107 T HA 0.699 5.049 4.350 -0.001 0.000 0.283 107 T C 0.230 174.967 174.700 0.062 0.000 1.000 107 T CA 0.405 62.543 62.100 0.063 0.000 0.977 107 T CB 1.563 70.479 68.868 0.080 0.000 0.979 107 T HN 1.276 nan 8.240 nan 0.000 0.446 108 S N 2.798 118.514 115.700 0.026 0.000 2.475 108 S HA 0.638 5.108 4.470 -0.001 0.000 0.281 108 S C -0.683 173.938 174.600 0.034 0.000 1.198 108 S CA -0.555 57.664 58.200 0.031 0.000 1.063 108 S CB 0.385 63.575 63.200 -0.017 0.000 0.972 108 S HN 0.585 nan 8.310 nan 0.000 0.486 109 V N 5.049 125.025 119.914 0.104 0.000 2.444 109 V HA 0.471 4.591 4.120 -0.001 0.000 0.294 109 V C -0.200 175.937 176.094 0.073 0.000 1.022 109 V CA -0.623 61.714 62.300 0.062 0.000 0.850 109 V CB 1.942 33.789 31.823 0.041 0.000 0.992 109 V HN 0.892 nan 8.190 nan 0.000 0.426 110 T N 4.320 118.882 114.554 0.014 0.000 2.786 110 T HA 0.473 4.823 4.350 -0.001 0.000 0.283 110 T C -0.335 174.401 174.700 0.060 0.000 0.992 110 T CA -0.388 61.727 62.100 0.025 0.000 0.954 110 T CB 1.564 70.381 68.868 -0.085 0.000 0.934 110 T HN 0.304 nan 8.240 nan 0.000 0.440 111 V N 3.587 123.559 119.914 0.098 0.000 2.348 111 V HA 0.728 4.847 4.120 -0.001 0.000 0.270 111 V C 0.199 176.377 176.094 0.141 0.000 1.037 111 V CA -0.165 62.193 62.300 0.096 0.000 0.872 111 V CB 0.851 32.720 31.823 0.077 0.000 1.002 111 V HN 0.959 nan 8.190 nan 0.000 0.464 112 S N 2.997 118.790 115.700 0.154 0.000 2.565 112 S HA 0.318 4.787 4.470 -0.001 0.000 0.274 112 S C 0.488 175.172 174.600 0.139 0.000 1.144 112 S CA 0.084 58.396 58.200 0.188 0.000 0.849 112 S CB 1.973 65.409 63.200 0.393 0.000 1.103 112 S HN 0.841 nan 8.310 nan 0.000 0.455 113 S N 1.795 117.544 115.700 0.082 0.000 2.556 113 S HA 0.524 4.993 4.470 -0.001 0.000 0.216 113 S C 0.794 175.417 174.600 0.038 0.000 0.970 113 S CA 0.178 58.409 58.200 0.052 0.000 0.912 113 S CB -0.017 63.197 63.200 0.023 0.000 0.790 113 S HN 1.143 nan 8.310 nan 0.000 0.504 114 A N 2.325 125.160 122.820 0.025 0.000 2.351 114 A HA 0.642 4.961 4.320 -0.001 0.000 0.257 114 A C 0.649 178.287 177.584 0.090 0.000 1.087 114 A CA -0.435 51.562 52.037 -0.067 0.000 0.798 114 A CB 0.255 19.005 19.000 -0.417 0.000 1.033 114 A HN 0.554 nan 8.150 nan 0.000 0.488 115 S N 0.620 116.356 115.700 0.062 0.000 2.652 115 S HA 0.500 4.970 4.470 -0.001 0.000 0.270 115 S C 0.256 175.024 174.600 0.280 0.000 1.243 115 S CA -0.494 57.794 58.200 0.146 0.000 0.999 115 S CB 0.649 63.898 63.200 0.082 0.000 0.973 115 S HN 0.703 nan 8.310 nan 0.000 0.544 116 T N 1.935 116.651 114.554 0.269 0.000 2.940 116 T HA 0.257 4.606 4.350 -0.001 0.000 0.309 116 T C -0.022 174.837 174.700 0.267 0.000 1.056 116 T CA 0.048 62.334 62.100 0.311 0.000 1.137 116 T CB 0.037 69.027 68.868 0.202 0.000 0.976 116 T HN 0.648 nan 8.240 nan 0.000 0.547 117 K N 1.484 122.077 120.400 0.322 0.000 2.535 117 K HA 0.525 4.845 4.320 -0.001 0.000 0.250 117 K C 0.080 176.795 176.600 0.192 0.000 0.948 117 K CA -0.682 55.737 56.287 0.219 0.000 0.796 117 K CB 1.379 33.983 32.500 0.175 0.000 1.216 117 K HN 0.755 nan 8.250 nan 0.000 0.432 118 G N 3.928 112.811 108.800 0.138 0.000 2.503 118 G HA2 0.314 4.274 3.960 -0.001 0.000 0.257 118 G HA3 0.314 4.274 3.960 -0.001 0.000 0.257 118 G C -2.389 172.506 174.900 -0.009 0.000 1.214 118 G CA -0.975 44.161 45.100 0.059 0.000 0.839 118 G HN 0.446 nan 8.290 nan 0.000 0.559 119 P HA 0.252 nan 4.420 nan 0.000 0.276 119 P C -0.354 176.878 177.300 -0.114 0.000 1.244 119 P CA -0.411 62.657 63.100 -0.055 0.000 0.801 119 P CB 1.452 33.047 31.700 -0.176 0.000 1.006 120 S N 0.200 115.803 115.700 -0.162 0.000 2.554 120 S HA 0.374 4.843 4.470 -0.001 0.000 0.278 120 S C -0.033 174.201 174.600 -0.611 0.000 1.242 120 S CA -0.581 57.369 58.200 -0.416 0.000 1.051 120 S CB 0.705 63.593 63.200 -0.520 0.000 0.986 120 S HN 0.213 nan 8.310 nan 0.000 0.502 121 V N 4.121 123.646 119.914 -0.649 0.000 2.409 121 V HA 0.506 4.625 4.120 -0.001 0.000 0.291 121 V C -1.207 174.594 176.094 -0.490 0.000 1.020 121 V CA -0.521 61.502 62.300 -0.461 0.000 0.848 121 V CB 0.543 32.221 31.823 -0.241 0.000 0.990 121 V HN 0.711 nan 8.190 nan 0.000 0.430 122 F N 6.219 126.189 119.950 0.034 0.000 2.495 122 F HA 0.624 5.151 4.527 -0.001 0.000 0.327 122 F C -2.115 173.721 175.800 0.059 0.000 1.103 122 F CA -3.031 54.995 58.000 0.043 0.000 0.949 122 F CB 1.993 41.021 39.000 0.046 0.000 1.142 122 F HN 0.283 nan 8.300 nan 0.000 0.457 123 P HA 0.209 nan 4.420 nan 0.000 0.275 123 P C -0.842 176.566 177.300 0.180 0.000 1.227 123 P CA -0.118 63.100 63.100 0.197 0.000 0.781 123 P CB 1.129 32.925 31.700 0.159 0.000 0.906 124 L N 2.208 123.537 121.223 0.176 0.000 2.297 124 L HA 0.452 4.791 4.340 -0.001 0.000 0.277 124 L C 0.799 177.726 176.870 0.096 0.000 1.040 124 L CA -0.824 54.092 54.840 0.127 0.000 0.867 124 L CB 0.730 42.870 42.059 0.135 0.000 1.244 124 L HN 0.356 nan 8.230 nan 0.000 0.433 125 A N 5.612 128.476 122.820 0.073 0.000 2.440 125 A HA 0.598 4.918 4.320 -0.001 0.000 0.251 125 A C -2.072 175.527 177.584 0.024 0.000 1.089 125 A CA -0.934 51.137 52.037 0.055 0.000 0.779 125 A CB -0.220 18.811 19.000 0.053 0.000 1.022 125 A HN 0.406 nan 8.150 nan 0.000 0.492 126 P HA 0.339 nan 4.420 nan 0.000 0.276 126 P C -0.442 176.855 177.300 -0.005 0.000 1.252 126 P CA -0.263 62.824 63.100 -0.022 0.000 0.802 126 P CB 1.419 33.080 31.700 -0.065 0.000 1.035 127 S N -0.452 115.243 115.700 -0.009 0.000 2.536 127 S HA 0.309 4.778 4.470 -0.001 0.000 0.287 127 S C 1.105 175.703 174.600 -0.005 0.000 1.101 127 S CA -0.503 57.696 58.200 -0.001 0.000 0.950 127 S CB 0.911 64.112 63.200 0.001 0.000 1.056 127 S HN 0.297 nan 8.310 nan 0.000 0.481 128 S N 3.218 118.918 115.700 0.001 0.000 2.442 128 S HA -0.037 4.432 4.470 -0.001 0.000 0.236 128 S C 1.338 175.938 174.600 -0.000 0.000 1.007 128 S CA 1.107 59.308 58.200 0.002 0.000 0.965 128 S CB -0.140 63.065 63.200 0.007 0.000 0.773 128 S HN 0.709 nan 8.310 nan 0.000 0.504 129 K N 0.486 120.886 120.400 0.000 0.000 2.393 129 K HA 0.252 4.572 4.320 -0.001 0.000 0.193 129 K C 0.394 176.992 176.600 -0.002 0.000 1.026 129 K CA 0.042 56.329 56.287 -0.000 0.000 1.064 129 K CB 0.425 32.926 32.500 0.002 0.000 0.833 129 K HN 0.081 nan 8.250 nan 0.000 0.521 134 S N 1.679 117.374 115.700 -0.008 0.000 2.502 134 S HA 0.678 5.147 4.470 -0.001 0.000 0.304 134 S C 1.315 175.914 174.600 -0.003 0.000 1.097 134 S CA 0.663 58.861 58.200 -0.004 0.000 1.045 134 S CB 0.566 63.764 63.200 -0.002 0.000 1.019 134 S HN 2.583 nan 8.310 nan 0.000 0.481 135 G N 2.826 111.625 108.800 -0.001 0.000 2.305 135 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.287 135 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.287 135 G C 1.220 176.119 174.900 -0.002 0.000 1.036 135 G CA 0.706 45.806 45.100 -0.000 0.000 0.887 135 G HN 2.203 nan 8.290 nan 0.000 0.505 136 G N -2.289 106.509 108.800 -0.004 0.000 2.179 136 G HA2 0.079 4.038 3.960 -0.001 0.000 0.260 136 G HA3 0.079 4.038 3.960 -0.001 0.000 0.260 136 G C 0.727 175.620 174.900 -0.010 0.000 0.977 136 G CA 1.541 46.638 45.100 -0.006 0.000 0.641 136 G HN 2.575 nan 8.290 nan 0.000 0.533 137 T N -2.041 112.505 114.554 -0.014 0.000 2.932 137 T HA 0.885 5.234 4.350 -0.001 0.000 0.289 137 T C -0.065 174.616 174.700 -0.033 0.000 1.039 137 T CA 0.281 62.366 62.100 -0.025 0.000 1.024 137 T CB 2.452 71.305 68.868 -0.026 0.000 1.090 137 T HN 1.690 nan 8.240 nan 0.000 0.496 138 A N 0.856 123.643 122.820 -0.053 0.000 2.325 138 A HA 0.905 5.224 4.320 -0.001 0.000 0.333 138 A C -0.025 177.498 177.584 -0.102 0.000 1.155 138 A CA -0.844 51.151 52.037 -0.069 0.000 0.814 138 A CB 0.807 19.761 19.000 -0.077 0.000 1.206 138 A HN 1.491 nan 8.150 nan 0.000 0.482 139 A N 1.160 123.926 122.820 -0.089 0.000 2.365 139 A HA 0.820 5.140 4.320 -0.001 0.000 0.318 139 A C -0.707 176.808 177.584 -0.115 0.000 1.091 139 A CA -0.460 51.517 52.037 -0.102 0.000 0.763 139 A CB 0.780 19.756 19.000 -0.039 0.000 1.248 139 A HN 2.001 nan 8.150 nan 0.000 0.442 140 L N -0.738 120.386 121.223 -0.165 0.000 2.479 140 L HA 1.083 5.423 4.340 -0.001 0.000 0.255 140 L C -0.036 176.793 176.870 -0.067 0.000 1.026 140 L CA 0.032 54.800 54.840 -0.119 0.000 0.842 140 L CB 1.539 43.473 42.059 -0.208 0.000 1.444 140 L HN 1.416 nan 8.230 nan 0.000 0.409 141 G N -1.198 107.684 108.800 0.137 0.000 2.494 141 G HA2 0.548 4.507 3.960 -0.001 0.000 0.308 141 G HA3 0.548 4.507 3.960 -0.001 0.000 0.308 141 G C -2.013 173.165 174.900 0.463 0.000 1.263 141 G CA -0.293 45.036 45.100 0.382 0.000 0.840 141 G HN 0.810 nan 8.290 nan 0.000 0.479 142 c N -0.450 118.411 118.600 0.434 0.000 2.547 142 c HA 0.705 5.275 4.570 -0.001 0.000 0.313 142 c C -0.586 173.634 174.090 0.217 0.000 1.191 142 c CA -0.535 55.942 56.329 0.247 0.000 1.474 142 c CB 0.789 43.345 42.510 0.076 0.000 2.081 142 c HN 0.749 nan 8.230 nan 0.000 0.476 143 L N 4.741 126.088 121.223 0.207 0.000 2.265 143 L HA 0.617 4.956 4.340 -0.001 0.000 0.289 143 L C -0.485 176.477 176.870 0.152 0.000 1.033 143 L CA 0.224 55.195 54.840 0.218 0.000 0.814 143 L CB 1.046 43.278 42.059 0.288 0.000 1.203 143 L HN 0.516 nan 8.230 nan 0.000 0.423 144 V N 6.028 126.021 119.914 0.132 0.000 2.318 144 V HA 0.422 4.541 4.120 -0.001 0.000 0.271 144 V C 0.103 176.321 176.094 0.207 0.000 1.030 144 V CA -0.579 61.761 62.300 0.066 0.000 0.844 144 V CB 0.713 32.528 31.823 -0.013 0.000 1.015 144 V HN 0.734 nan 8.190 nan 0.000 0.460 145 K N 3.278 123.776 120.400 0.164 0.000 2.316 145 K HA 0.465 4.784 4.320 -0.001 0.000 0.251 145 K C -0.996 175.735 176.600 0.218 0.000 0.934 145 K CA -0.541 55.888 56.287 0.237 0.000 0.802 145 K CB 1.298 33.972 32.500 0.290 0.000 1.171 145 K HN 0.586 nan 8.250 nan 0.000 0.426 146 D N 2.231 122.741 120.400 0.185 0.000 2.872 146 D HA -0.192 4.448 4.640 -0.001 0.000 0.248 146 D C -1.376 175.011 176.300 0.145 0.000 1.104 146 D CA 1.232 55.295 54.000 0.105 0.000 0.784 146 D CB -1.376 39.485 40.800 0.101 0.000 1.036 146 D HN 0.510 nan 8.370 nan 0.000 0.426 147 Y N -1.391 118.949 120.300 0.066 0.000 2.602 147 Y HA 0.831 5.380 4.550 -0.001 0.000 0.342 147 Y C -1.050 175.002 175.900 0.254 0.000 1.029 147 Y CA -1.805 56.291 58.100 -0.005 0.000 1.080 147 Y CB 1.579 39.834 38.460 -0.342 0.000 1.284 147 Y HN -0.024 nan 8.280 nan 0.000 0.485 148 F N 3.145 123.211 119.950 0.193 0.000 2.654 148 F HA 0.663 5.189 4.527 -0.001 0.000 0.314 148 F C -3.090 172.940 175.800 0.384 0.000 1.116 148 F CA -2.091 56.074 58.000 0.275 0.000 1.017 148 F CB 2.312 41.413 39.000 0.169 0.000 1.285 148 F HN 0.449 nan 8.300 nan 0.000 0.448 149 P HA 0.249 nan 4.420 nan 0.000 0.310 149 P C -0.901 176.360 177.300 -0.065 0.000 1.309 149 P CA -0.270 62.389 63.100 -0.734 0.000 0.769 149 P CB 1.019 32.179 31.700 -0.900 0.000 1.327 150 E N 0.216 120.236 120.200 -0.300 0.000 2.408 150 E HA 0.166 4.516 4.350 -0.001 0.000 0.259 150 E C -1.780 174.777 176.600 -0.072 0.000 1.110 150 E CA -0.713 55.589 56.400 -0.163 0.000 0.929 150 E CB -0.352 29.129 29.700 -0.366 0.000 0.971 150 E HN 0.434 nan 8.360 nan 0.000 0.438 151 P HA 0.391 nan 4.420 nan 0.000 0.309 151 P C -0.945 176.387 177.300 0.053 0.000 1.302 151 P CA -0.655 62.455 63.100 0.017 0.000 0.835 151 P CB 1.337 33.030 31.700 -0.013 0.000 1.324 152 V N -0.213 119.682 119.914 -0.032 0.000 2.735 152 V HA 0.516 4.635 4.120 -0.001 0.000 0.310 152 V C -0.106 175.939 176.094 -0.081 0.000 1.061 152 V CA -0.364 61.858 62.300 -0.130 0.000 0.913 152 V CB 2.135 33.679 31.823 -0.466 0.000 1.005 152 V HN 0.858 nan 8.190 nan 0.000 0.428 153 T N 2.160 116.668 114.554 -0.077 0.000 2.855 153 T HA 0.874 5.223 4.350 -0.001 0.000 0.281 153 T C -0.678 173.973 174.700 -0.081 0.000 1.007 153 T CA -0.580 61.486 62.100 -0.055 0.000 1.009 153 T CB 1.737 70.580 68.868 -0.041 0.000 0.983 153 T HN 0.375 nan 8.240 nan 0.000 0.455 163 S N -0.306 115.407 115.700 0.023 0.000 3.561 163 S HA -0.164 4.305 4.470 -0.001 0.000 0.318 163 S C 1.244 175.857 174.600 0.022 0.000 1.181 163 S CA 1.949 60.152 58.200 0.006 0.000 0.916 163 S CB -1.285 61.916 63.200 0.001 0.000 0.966 163 S HN 1.170 nan 8.310 nan 0.000 0.550 164 G N -0.633 108.195 108.800 0.048 0.000 2.199 164 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.254 164 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.254 164 G C 0.899 175.835 174.900 0.060 0.000 0.982 164 G CA 0.973 46.106 45.100 0.056 0.000 0.632 164 G HN 1.689 nan 8.290 nan 0.000 0.529 165 A N -0.897 121.958 122.820 0.058 0.000 2.014 165 A HA 0.524 4.843 4.320 -0.001 0.000 0.218 165 A C 1.227 178.846 177.584 0.058 0.000 1.163 165 A CA 1.711 53.775 52.037 0.045 0.000 0.652 165 A CB 0.040 19.058 19.000 0.029 0.000 0.808 165 A HN 1.345 nan 8.150 nan 0.000 0.449 166 L N 0.762 122.047 121.223 0.103 0.000 2.276 166 L HA 0.495 4.834 4.340 -0.001 0.000 0.286 166 L C 0.852 177.786 176.870 0.107 0.000 1.024 166 L CA 0.874 55.779 54.840 0.108 0.000 0.826 166 L CB 1.402 43.560 42.059 0.164 0.000 1.211 166 L HN 0.281 nan 8.230 nan 0.000 0.422 167 T N -0.813 113.766 114.554 0.041 0.000 3.010 167 T HA 0.152 4.501 4.350 -0.001 0.000 0.252 167 T C 0.793 175.461 174.700 -0.052 0.000 0.963 167 T CA 0.496 62.604 62.100 0.013 0.000 0.952 167 T CB -0.202 68.675 68.868 0.015 0.000 1.182 167 T HN 0.505 nan 8.240 nan 0.000 0.495 168 S N 1.196 116.866 115.700 -0.050 0.000 2.525 168 S HA 0.495 4.965 4.470 -0.001 0.000 0.285 168 S C 0.920 175.441 174.600 -0.131 0.000 1.283 168 S CA 0.740 58.893 58.200 -0.079 0.000 1.072 168 S CB -0.919 62.253 63.200 -0.047 0.000 0.867 168 S HN 1.592 nan 8.310 nan 0.000 0.492 172 H N 1.244 120.224 119.070 -0.150 0.000 2.823 172 H HA 0.610 5.166 4.556 -0.001 0.000 0.332 172 H C -0.463 174.693 175.328 -0.287 0.000 0.980 172 H CA -0.438 55.431 56.048 -0.298 0.000 1.286 172 H CB 1.952 31.415 29.762 -0.497 0.000 1.541 172 H HN 0.585 nan 8.280 nan 0.000 0.521 173 T N 4.456 118.956 114.554 -0.089 0.000 2.749 173 T HA 0.239 4.588 4.350 -0.001 0.000 0.287 173 T C -0.184 174.456 174.700 -0.099 0.000 0.970 173 T CA -0.506 61.598 62.100 0.007 0.000 0.980 173 T CB 0.066 68.988 68.868 0.090 0.000 0.924 173 T HN 0.219 nan 8.240 nan 0.000 0.456 174 F N 3.832 123.867 119.950 0.141 0.000 2.371 174 F HA 0.389 4.916 4.527 -0.001 0.000 0.329 174 F C -1.577 174.288 175.800 0.108 0.000 1.107 174 F CA -2.397 55.668 58.000 0.110 0.000 1.137 174 F CB 0.086 39.145 39.000 0.099 0.000 1.214 174 F HN 0.346 nan 8.300 nan 0.000 0.536 175 P HA 0.080 nan 4.420 nan 0.000 0.265 175 P C -0.825 176.614 177.300 0.231 0.000 1.187 175 P CA -0.200 63.025 63.100 0.208 0.000 0.766 175 P CB 0.299 32.103 31.700 0.174 0.000 0.820 176 A N 2.802 125.753 122.820 0.219 0.000 2.386 176 A HA 0.414 4.733 4.320 -0.001 0.000 0.248 176 A C -0.122 177.617 177.584 0.259 0.000 1.082 176 A CA -0.135 52.061 52.037 0.266 0.000 0.789 176 A CB 0.150 19.321 19.000 0.285 0.000 1.025 176 A HN 0.374 nan 8.150 nan 0.000 0.490 177 V N 1.807 121.865 119.914 0.240 0.000 2.715 177 V HA 0.394 4.513 4.120 -0.001 0.000 0.310 177 V C -0.530 175.617 176.094 0.087 0.000 1.054 177 V CA -0.687 61.708 62.300 0.158 0.000 0.928 177 V CB 1.629 33.504 31.823 0.085 0.000 1.007 177 V HN 0.805 nan 8.190 nan 0.000 0.437 178 L N 4.003 125.201 121.223 -0.041 0.000 2.255 178 L HA 0.459 4.798 4.340 -0.001 0.000 0.289 178 L C 0.224 176.975 176.870 -0.198 0.000 1.046 178 L CA 0.438 55.086 54.840 -0.322 0.000 0.816 178 L CB 0.777 42.635 42.059 -0.335 0.000 1.197 178 L HN 0.735 nan 8.230 nan 0.000 0.427 179 Q N 1.972 121.648 119.800 -0.207 0.000 2.396 179 Q HA 0.378 4.717 4.340 -0.001 0.000 0.221 179 Q C 0.534 176.459 176.000 -0.125 0.000 1.025 179 Q CA -0.188 55.541 55.803 -0.122 0.000 0.946 179 Q CB 0.712 29.394 28.738 -0.093 0.000 1.224 179 Q HN 0.840 nan 8.270 nan 0.000 0.539 183 G N 1.482 110.177 108.800 -0.175 0.000 2.179 183 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 183 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 183 G C -0.109 174.623 174.900 -0.280 0.000 0.977 183 G CA 0.554 45.510 45.100 -0.241 0.000 0.641 183 G HN 0.750 nan 8.290 nan 0.000 0.533 184 L N -0.555 120.529 121.223 -0.231 0.000 2.334 184 L HA 0.714 5.053 4.340 -0.001 0.000 0.272 184 L C 0.438 177.110 176.870 -0.330 0.000 1.020 184 L CA -1.543 53.188 54.840 -0.181 0.000 0.812 184 L CB 1.028 43.040 42.059 -0.078 0.000 1.264 184 L HN 0.057 nan 8.230 nan 0.000 0.439 185 Y N 0.160 120.252 120.300 -0.347 0.000 2.354 185 Y HA 0.477 5.027 4.550 -0.001 0.000 0.322 185 Y C 0.491 176.116 175.900 -0.459 0.000 1.253 185 Y CA 0.005 57.801 58.100 -0.505 0.000 1.272 185 Y CB 1.882 39.796 38.460 -0.910 0.000 1.255 185 Y HN 0.453 nan 8.280 nan 0.000 0.500 186 S N 2.161 117.891 115.700 0.050 0.000 2.546 186 S HA 0.751 5.220 4.470 -0.001 0.000 0.272 186 S C -1.883 172.892 174.600 0.292 0.000 1.140 186 S CA -0.656 57.670 58.200 0.211 0.000 0.920 186 S CB 0.561 63.839 63.200 0.131 0.000 1.083 186 S HN 0.565 nan 8.310 nan 0.000 0.476 187 L N 1.879 123.312 121.223 0.349 0.000 2.409 187 L HA 1.015 5.355 4.340 -0.001 0.000 0.255 187 L C -0.634 176.384 176.870 0.246 0.000 1.027 187 L CA -0.563 54.448 54.840 0.285 0.000 0.834 187 L CB 1.563 43.804 42.059 0.303 0.000 1.426 187 L HN 0.589 nan 8.230 nan 0.000 0.411 188 S N 0.020 115.885 115.700 0.274 0.000 2.566 188 S HA 0.884 5.353 4.470 -0.001 0.000 0.298 188 S C -0.537 174.321 174.600 0.431 0.000 1.083 188 S CA -0.395 57.983 58.200 0.297 0.000 0.978 188 S CB 1.510 64.834 63.200 0.207 0.000 1.073 188 S HN 1.110 nan 8.310 nan 0.000 0.491 189 S N 0.952 116.898 115.700 0.410 0.000 2.557 189 S HA 0.741 5.211 4.470 -0.001 0.000 0.291 189 S C -0.662 174.248 174.600 0.516 0.000 1.116 189 S CA -0.422 58.062 58.200 0.474 0.000 0.992 189 S CB 0.741 64.227 63.200 0.476 0.000 1.028 189 S HN 1.673 nan 8.310 nan 0.000 0.484 190 V N 2.054 122.177 119.914 0.349 0.000 3.074 190 V HA 0.970 5.090 4.120 -0.001 0.000 0.314 190 V C -1.197 174.764 176.094 -0.221 0.000 1.117 190 V CA -0.696 61.676 62.300 0.119 0.000 1.014 190 V CB 1.756 33.699 31.823 0.200 0.000 1.057 190 V HN 0.618 nan 8.190 nan 0.000 0.438 191 V N 1.737 121.389 119.914 -0.438 0.000 2.686 191 V HA 0.678 4.798 4.120 -0.001 0.000 0.306 191 V C 0.053 175.941 176.094 -0.343 0.000 1.065 191 V CA 0.201 62.180 62.300 -0.535 0.000 0.894 191 V CB 2.128 33.423 31.823 -0.881 0.000 1.004 191 V HN 1.263 nan 8.190 nan 0.000 0.424 192 T N 1.890 116.304 114.554 -0.233 0.000 2.794 192 T HA 0.833 5.183 4.350 -0.001 0.000 0.280 192 T C -0.501 174.105 174.700 -0.156 0.000 0.987 192 T CA -0.629 61.376 62.100 -0.159 0.000 0.993 192 T CB 1.545 70.372 68.868 -0.067 0.000 0.939 192 T HN 0.990 nan 8.240 nan 0.000 0.449 193 V N -0.396 119.431 119.914 -0.145 0.000 2.962 193 V HA 0.809 4.928 4.120 -0.001 0.000 0.313 193 V C -2.948 173.113 176.094 -0.055 0.000 1.099 193 V CA -3.294 58.951 62.300 -0.092 0.000 0.971 193 V CB 1.746 33.514 31.823 -0.093 0.000 1.028 193 V HN 0.750 nan 8.190 nan 0.000 0.430 194 P HA 0.109 nan 4.420 nan 0.000 0.261 194 P C 0.950 178.245 177.300 -0.009 0.000 1.183 194 P CA 0.472 63.565 63.100 -0.012 0.000 0.761 194 P CB 0.970 32.670 31.700 0.000 0.000 0.785 195 S N 2.999 118.693 115.700 -0.011 0.000 2.378 195 S HA -0.225 4.245 4.470 -0.001 0.000 0.229 195 S C 1.871 176.473 174.600 0.004 0.000 1.052 195 S CA 2.265 60.459 58.200 -0.009 0.000 1.084 195 S CB -1.129 62.067 63.200 -0.007 0.000 0.950 195 S HN 0.742 nan 8.310 nan 0.000 0.440 196 S N 1.570 117.275 115.700 0.008 0.000 2.595 196 S HA 0.002 4.471 4.470 -0.001 0.000 0.235 196 S C 1.558 176.173 174.600 0.026 0.000 0.974 196 S CA 0.846 59.055 58.200 0.015 0.000 0.942 196 S CB -0.471 62.736 63.200 0.012 0.000 0.766 196 S HN 0.615 nan 8.310 nan 0.000 0.536 197 S N 0.244 115.964 115.700 0.034 0.000 2.556 197 S HA 0.231 4.701 4.470 -0.001 0.000 0.216 197 S C 1.395 176.053 174.600 0.097 0.000 0.970 197 S CA -0.230 58.004 58.200 0.058 0.000 0.912 197 S CB -0.347 62.892 63.200 0.065 0.000 0.790 197 S HN 0.296 nan 8.310 nan 0.000 0.504 198 L N 3.045 124.312 121.223 0.074 0.000 1.971 198 L HA 0.105 4.445 4.340 -0.001 0.000 0.215 198 L C 2.264 179.226 176.870 0.153 0.000 1.072 198 L CA 2.333 57.230 54.840 0.095 0.000 0.758 198 L CB -1.370 40.712 42.059 0.037 0.000 0.889 198 L HN 0.487 nan 8.230 nan 0.000 0.433 199 G N -1.907 106.951 108.800 0.097 0.000 3.210 199 G HA2 0.042 4.001 3.960 -0.001 0.000 0.220 199 G HA3 0.042 4.001 3.960 -0.001 0.000 0.220 199 G C 0.602 175.543 174.900 0.069 0.000 1.200 199 G CA 0.415 45.568 45.100 0.087 0.000 0.834 199 G HN 0.376 nan 8.290 nan 0.000 0.524 206 Y N 1.763 122.140 120.300 0.128 0.000 2.332 206 Y HA 0.701 5.250 4.550 -0.001 0.000 0.326 206 Y C -0.127 175.937 175.900 0.274 0.000 0.978 206 Y CA -0.950 57.289 58.100 0.232 0.000 1.205 206 Y CB 1.024 39.611 38.460 0.211 0.000 1.131 206 Y HN 0.454 nan 8.280 nan 0.000 0.462 207 I N 3.892 124.675 120.570 0.355 0.000 2.436 207 I HA 0.415 4.584 4.170 -0.001 0.000 0.289 207 I C -0.478 175.586 176.117 -0.089 0.000 1.010 207 I CA -0.873 60.506 61.300 0.132 0.000 1.098 207 I CB 1.273 39.298 38.000 0.042 0.000 1.266 207 I HN 0.659 nan 8.210 nan 0.000 0.434 208 c N 3.043 121.373 118.600 -0.450 0.000 2.295 208 c HA 0.606 5.175 4.570 -0.001 0.000 0.331 208 c C -0.248 173.543 174.090 -0.500 0.000 1.280 208 c CA -0.837 54.894 56.329 -0.996 0.000 1.746 208 c CB -0.535 41.055 42.510 -1.533 0.000 2.328 208 c HN 0.801 nan 8.230 nan 0.000 0.521 209 N N 2.280 120.718 118.700 -0.437 0.000 2.437 209 N HA 0.578 5.318 4.740 -0.001 0.000 0.259 209 N C -1.003 174.368 175.510 -0.232 0.000 0.983 209 N CA -0.418 52.484 53.050 -0.247 0.000 0.937 209 N CB 1.729 40.115 38.487 -0.167 0.000 1.122 209 N HN 0.650 nan 8.380 nan 0.000 0.499 210 V N 2.135 121.935 119.914 -0.189 0.000 2.448 210 V HA 0.433 4.552 4.120 -0.001 0.000 0.295 210 V C -0.488 175.533 176.094 -0.122 0.000 1.025 210 V CA -0.769 61.429 62.300 -0.171 0.000 0.859 210 V CB 1.438 33.148 31.823 -0.188 0.000 0.988 210 V HN 0.675 nan 8.190 nan 0.000 0.431 211 N N 2.199 120.837 118.700 -0.102 0.000 2.314 211 N HA 0.351 5.090 4.740 -0.001 0.000 0.294 211 N C -1.004 174.487 175.510 -0.031 0.000 1.029 211 N CA -0.515 52.497 53.050 -0.064 0.000 0.845 211 N CB 1.353 39.804 38.487 -0.059 0.000 1.321 211 N HN 0.797 nan 8.380 nan 0.000 0.481 212 H N 4.294 123.286 119.070 -0.130 0.000 2.786 212 H HA 0.227 4.782 4.556 -0.001 0.000 0.284 212 H C 0.291 175.576 175.328 -0.073 0.000 1.104 212 H CA -0.453 55.518 56.048 -0.129 0.000 1.339 212 H CB 0.782 30.455 29.762 -0.149 0.000 1.427 212 H HN 0.540 nan 8.280 nan 0.000 0.497 213 K N 3.024 123.265 120.400 -0.264 0.000 2.034 213 K HA -0.119 4.200 4.320 -0.001 0.000 0.214 213 K C -1.004 175.432 176.600 -0.274 0.000 1.051 213 K CA 1.350 57.506 56.287 -0.218 0.000 0.931 213 K CB -1.110 31.291 32.500 -0.165 0.000 0.715 213 K HN 0.511 nan 8.250 nan 0.000 0.446 214 P HA -0.082 nan 4.420 nan 0.000 0.220 214 P C 1.021 178.231 177.300 -0.149 0.000 1.148 214 P CA 1.380 64.299 63.100 -0.303 0.000 0.803 214 P CB 0.028 31.517 31.700 -0.351 0.000 0.782 215 S N -3.158 112.475 115.700 -0.111 0.000 2.554 215 S HA 0.150 4.619 4.470 -0.001 0.000 0.226 215 S C 0.729 175.354 174.600 0.043 0.000 0.980 215 S CA -0.411 57.836 58.200 0.077 0.000 0.939 215 S CB -0.991 62.360 63.200 0.252 0.000 0.832 215 S HN 0.024 nan 8.310 nan 0.000 0.486 216 N N 1.330 120.021 118.700 -0.016 0.000 2.747 216 N HA -0.116 4.623 4.740 -0.001 0.000 0.249 216 N C -1.164 174.351 175.510 0.007 0.000 1.107 216 N CA 1.180 54.222 53.050 -0.013 0.000 0.707 216 N CB -1.471 37.012 38.487 -0.007 0.000 1.054 216 N HN 0.535 nan 8.380 nan 0.000 0.555 217 T N 1.266 115.839 114.554 0.033 0.000 2.733 217 T HA 0.310 4.659 4.350 -0.001 0.000 0.294 217 T C 0.402 175.097 174.700 -0.007 0.000 0.956 217 T CA -0.098 62.016 62.100 0.024 0.000 0.987 217 T CB 1.968 70.865 68.868 0.048 0.000 0.920 217 T HN 0.030 nan 8.240 nan 0.000 0.470 218 K N 2.748 123.132 120.400 -0.025 0.000 2.358 218 K HA 0.638 4.957 4.320 -0.001 0.000 0.260 218 K C -1.221 175.346 176.600 -0.055 0.000 0.956 218 K CA -0.677 55.584 56.287 -0.044 0.000 0.834 218 K CB 1.733 34.209 32.500 -0.039 0.000 1.102 218 K HN 0.330 nan 8.250 nan 0.000 0.431 219 V N 2.823 122.691 119.914 -0.078 0.000 2.588 219 V HA 0.273 4.393 4.120 -0.001 0.000 0.304 219 V C -0.885 175.149 176.094 -0.101 0.000 1.042 219 V CA -0.973 61.275 62.300 -0.086 0.000 0.877 219 V CB 2.034 33.793 31.823 -0.107 0.000 0.996 219 V HN 0.709 nan 8.190 nan 0.000 0.425 220 D N 3.503 123.854 120.400 -0.081 0.000 2.414 220 D HA 0.382 5.022 4.640 -0.001 0.000 0.232 220 D C -0.465 175.794 176.300 -0.068 0.000 1.070 220 D CA -0.482 53.467 54.000 -0.085 0.000 0.839 220 D CB 2.292 43.055 40.800 -0.061 0.000 1.079 220 D HN 0.377 nan 8.370 nan 0.000 0.521 221 K N 1.925 122.273 120.400 -0.088 0.000 2.307 221 K HA 0.195 4.514 4.320 -0.001 0.000 0.263 221 K C -0.345 176.258 176.600 0.004 0.000 0.973 221 K CA -0.700 55.562 56.287 -0.042 0.000 0.846 221 K CB 1.161 33.631 32.500 -0.050 0.000 1.100 221 K HN 0.040 nan 8.250 nan 0.000 0.438 222 K N 3.743 124.169 120.400 0.043 0.000 2.339 222 K HA 0.203 4.523 4.320 -0.001 0.000 0.286 222 K C -0.643 176.037 176.600 0.134 0.000 1.050 222 K CA -0.449 55.895 56.287 0.094 0.000 0.956 222 K CB 0.633 33.178 32.500 0.076 0.000 0.990 222 K HN 0.386 nan 8.250 nan 0.000 0.475 227 P HA 0.053 nan 4.420 nan 0.000 0.267 227 P C -0.909 176.418 177.300 0.046 0.000 1.200 227 P CA 0.342 63.475 63.100 0.055 0.000 0.772 227 P CB 0.435 32.170 31.700 0.058 0.000 0.855 228 K N 0.000 120.420 120.400 0.033 0.000 2.780 228 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 228 K CA 0.000 56.304 56.287 0.028 0.000 0.838 228 K CB 0.000 32.517 32.500 0.028 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543