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 1bfo_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVQPGGSMRL ScAGSGFTFT DFYMNWIRQP AGKAPEWLGF DATA SEQUENCE IRDKAKGYTT EYNPSVKGRF TISRDNTQNM LYLQMNTLRA EDTATYYcAR DATA SEQUENCE EGHTAAPFDY WGQGVMVTVS SAQTTAPSVY PLAPGCGDTT SSTVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGALSSD VHTFPAVLQS GLYTLTSSVT SSTWPSQTVT DATA SEQUENCE cNVAHPASST KVDKKV 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 0.000 176.144 176.600 -0.761 0.000 1.382 1 E CA 0.000 55.665 56.400 -1.224 0.000 0.976 1 E CB 0.000 29.101 29.700 -0.998 0.000 0.812 2 V N 1.543 121.263 119.914 -0.324 0.000 2.311 2 V HA -0.332 3.788 4.120 0.000 0.000 0.249 2 V C 0.832 176.894 176.094 -0.053 0.000 1.042 2 V CA 2.744 64.980 62.300 -0.106 0.000 1.105 2 V CB -0.895 30.921 31.823 -0.013 0.000 0.783 2 V HN 0.329 nan 8.190 nan 0.000 0.486 3 K N -0.759 119.641 120.400 0.000 0.000 2.468 3 K HA 0.629 4.949 4.320 0.000 0.000 0.252 3 K C -1.700 174.955 176.600 0.092 0.000 0.932 3 K CA -0.849 55.468 56.287 0.050 0.000 0.794 3 K CB 2.381 34.915 32.500 0.057 0.000 1.241 3 K HN 0.025 nan 8.250 nan 0.000 0.428 4 L N 3.224 124.502 121.223 0.091 0.000 2.343 4 L HA 0.493 4.833 4.340 0.000 0.000 0.278 4 L C -1.233 175.695 176.870 0.097 0.000 0.996 4 L CA -0.408 54.493 54.840 0.102 0.000 0.831 4 L CB 1.483 43.586 42.059 0.073 0.000 1.232 4 L HN 0.554 nan 8.230 nan 0.000 0.413 5 L N 3.414 124.688 121.223 0.085 0.000 2.343 5 L HA 0.521 4.861 4.340 0.000 0.000 0.278 5 L C -0.602 176.325 176.870 0.095 0.000 0.996 5 L CA -0.565 54.325 54.840 0.084 0.000 0.831 5 L CB 1.778 43.874 42.059 0.061 0.000 1.232 5 L HN 0.576 nan 8.230 nan 0.000 0.413 6 E N 2.258 122.533 120.200 0.125 0.000 2.283 6 E HA 0.608 4.958 4.350 0.000 0.000 0.271 6 E C -0.866 175.808 176.600 0.123 0.000 1.031 6 E CA -0.362 56.142 56.400 0.174 0.000 0.868 6 E CB 1.734 31.582 29.700 0.247 0.000 1.094 6 E HN 0.534 nan 8.360 nan 0.000 0.401 7 S N -0.082 115.690 115.700 0.119 0.000 2.579 7 S HA 0.922 5.392 4.470 0.000 0.000 0.272 7 S C -0.357 174.275 174.600 0.053 0.000 1.141 7 S CA -0.659 57.582 58.200 0.068 0.000 0.843 7 S CB 1.951 65.182 63.200 0.052 0.000 1.122 7 S HN 0.902 nan 8.310 nan 0.000 0.468 8 G N -0.129 108.679 108.800 0.014 0.000 2.312 8 G HA2 0.509 4.469 3.960 0.000 0.000 0.322 8 G HA3 0.509 4.469 3.960 0.000 0.000 0.322 8 G C 0.100 174.972 174.900 -0.046 0.000 1.645 8 G CA -0.308 44.779 45.100 -0.022 0.000 0.919 8 G HN 1.331 nan 8.290 nan 0.000 0.699 9 G N -0.321 108.444 108.800 -0.058 0.000 3.076 9 G HA2 0.480 4.440 3.960 0.000 0.000 0.248 9 G HA3 0.480 4.440 3.960 0.000 0.000 0.248 9 G C 1.224 176.082 174.900 -0.070 0.000 1.258 9 G CA 0.679 45.742 45.100 -0.061 0.000 0.895 9 G HN 1.805 nan 8.290 nan 0.000 0.618 10 G N -1.107 107.660 108.800 -0.056 0.000 2.831 10 G HA2 0.321 4.281 3.960 0.000 0.000 0.200 10 G HA3 0.321 4.281 3.960 0.000 0.000 0.200 10 G C 0.108 174.991 174.900 -0.029 0.000 1.130 10 G CA 0.135 45.206 45.100 -0.049 0.000 0.678 10 G HN 0.711 nan 8.290 nan 0.000 0.795 11 L N 2.299 123.516 121.223 -0.010 0.000 2.264 11 L HA 0.754 5.094 4.340 0.000 0.000 0.289 11 L C -0.887 175.999 176.870 0.026 0.000 1.044 11 L CA -1.005 53.858 54.840 0.038 0.000 0.807 11 L CB 1.525 43.641 42.059 0.096 0.000 1.192 11 L HN -0.044 nan 8.230 nan 0.000 0.425 12 V N 4.840 124.770 119.914 0.028 0.000 2.888 12 V HA 0.439 4.559 4.120 0.000 0.000 0.309 12 V C -0.656 175.449 176.094 0.019 0.000 1.114 12 V CA -0.828 61.473 62.300 0.002 0.000 0.940 12 V CB 2.034 33.833 31.823 -0.041 0.000 1.021 12 V HN 0.827 nan 8.190 nan 0.000 0.426 13 Q N 3.995 123.798 119.800 0.006 0.000 2.306 13 Q HA 0.470 4.810 4.340 0.000 0.000 0.241 13 Q C -2.808 173.192 176.000 -0.001 0.000 0.948 13 Q CA -2.217 53.591 55.803 0.007 0.000 0.886 13 Q CB 0.575 29.311 28.738 -0.003 0.000 1.227 13 Q HN 0.392 nan 8.270 nan 0.000 0.457 14 P HA 0.031 nan 4.420 nan 0.000 0.266 14 P C 0.591 177.887 177.300 -0.007 0.000 1.186 14 P CA 1.997 65.100 63.100 0.004 0.000 0.767 14 P CB 0.173 31.878 31.700 0.008 0.000 0.820 15 G N 1.227 110.022 108.800 -0.009 0.000 2.320 15 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 15 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 15 G C 0.775 175.655 174.900 -0.034 0.000 1.033 15 G CA 0.060 45.149 45.100 -0.018 0.000 0.620 15 G HN 0.901 nan 8.290 nan 0.000 0.517 16 G N -0.195 108.581 108.800 -0.041 0.000 2.631 16 G HA2 0.509 4.469 3.960 0.000 0.000 0.271 16 G HA3 0.509 4.469 3.960 0.000 0.000 0.271 16 G C 0.115 174.962 174.900 -0.089 0.000 1.302 16 G CA 0.994 46.058 45.100 -0.059 0.000 1.002 16 G HN 1.116 nan 8.290 nan 0.000 0.519 17 S N -1.094 114.541 115.700 -0.110 0.000 2.570 17 S HA 0.690 5.160 4.470 0.000 0.000 0.286 17 S C -0.452 174.042 174.600 -0.177 0.000 1.099 17 S CA -0.478 57.628 58.200 -0.157 0.000 0.913 17 S CB 1.815 64.928 63.200 -0.146 0.000 1.085 17 S HN 0.786 nan 8.310 nan 0.000 0.480 18 M N 1.984 121.438 119.600 -0.243 0.000 2.520 18 M HA 0.594 5.074 4.480 0.000 0.000 0.283 18 M C -1.784 174.347 176.300 -0.282 0.000 1.237 18 M CA -0.523 54.632 55.300 -0.241 0.000 0.885 18 M CB 2.062 34.508 32.600 -0.257 0.000 1.727 18 M HN 0.635 nan 8.290 nan 0.000 0.468 19 R N 4.140 124.507 120.500 -0.221 0.000 2.388 19 R HA 0.660 5.000 4.340 0.000 0.000 0.314 19 R C -2.003 174.203 176.300 -0.157 0.000 0.959 19 R CA -0.456 55.525 56.100 -0.200 0.000 0.851 19 R CB 0.953 31.165 30.300 -0.146 0.000 1.168 19 R HN 0.842 nan 8.270 nan 0.000 0.472 20 L N 2.762 123.838 121.223 -0.245 0.000 2.379 20 L HA 0.551 4.892 4.340 0.000 0.000 0.269 20 L C 0.057 176.909 176.870 -0.030 0.000 1.084 20 L CA -0.736 53.993 54.840 -0.184 0.000 0.802 20 L CB 1.798 43.642 42.059 -0.359 0.000 1.175 20 L HN 0.732 nan 8.230 nan 0.000 0.448 21 S N 0.249 116.024 115.700 0.126 0.000 2.548 21 S HA 0.606 5.076 4.470 0.000 0.000 0.286 21 S C -0.972 173.783 174.600 0.259 0.000 1.098 21 S CA -0.868 57.431 58.200 0.165 0.000 0.930 21 S CB 1.830 65.116 63.200 0.144 0.000 1.070 21 S HN 0.749 nan 8.310 nan 0.000 0.480 22 c N 2.596 121.339 118.600 0.237 0.000 2.441 22 c HA 0.899 5.469 4.570 0.000 0.000 0.318 22 c C 0.137 174.252 174.090 0.041 0.000 1.222 22 c CA 0.047 56.487 56.329 0.186 0.000 1.474 22 c CB -0.021 42.563 42.510 0.123 0.000 2.125 22 c HN 1.285 nan 8.230 nan 0.000 0.479 23 A N 3.869 126.702 122.820 0.021 0.000 2.337 23 A HA 0.891 5.211 4.320 0.000 0.000 0.329 23 A C 0.032 177.633 177.584 0.029 0.000 1.146 23 A CA -0.086 51.920 52.037 -0.052 0.000 0.800 23 A CB 1.108 20.069 19.000 -0.064 0.000 1.220 23 A HN 1.691 nan 8.150 nan 0.000 0.472 24 G N 0.393 109.184 108.800 -0.015 0.000 2.557 24 G HA2 0.510 4.470 3.960 0.000 0.000 0.310 24 G HA3 0.510 4.470 3.960 0.000 0.000 0.310 24 G C -0.500 174.423 174.900 0.039 0.000 1.328 24 G CA -0.063 45.143 45.100 0.177 0.000 0.945 24 G HN 0.880 nan 8.290 nan 0.000 0.494 25 S N 0.993 116.772 115.700 0.132 0.000 2.537 25 S HA 0.662 5.132 4.470 0.000 0.000 0.301 25 S C 1.086 175.789 174.600 0.171 0.000 1.092 25 S CA 0.712 58.953 58.200 0.069 0.000 1.048 25 S CB 1.108 64.334 63.200 0.044 0.000 1.053 25 S HN 2.222 nan 8.310 nan 0.000 0.501 26 G N 2.273 111.134 108.800 0.101 0.000 2.160 26 G HA2 -0.140 3.820 3.960 0.000 0.000 0.244 26 G HA3 -0.140 3.820 3.960 0.000 0.000 0.244 26 G C -0.226 174.835 174.900 0.269 0.000 1.022 26 G CA 0.633 45.815 45.100 0.138 0.000 0.741 26 G HN 1.783 nan 8.290 nan 0.000 0.508 27 F N -3.090 116.860 119.950 0.001 0.000 2.793 27 F HA 0.583 5.110 4.527 0.000 0.000 0.316 27 F C -0.100 175.794 175.800 0.157 0.000 1.147 27 F CA -1.005 57.025 58.000 0.051 0.000 0.930 27 F CB 0.174 39.141 39.000 -0.056 0.000 1.277 27 F HN 0.547 nan 8.300 nan 0.000 0.443 28 T N 1.121 115.741 114.554 0.110 0.000 2.961 28 T HA 0.135 4.485 4.350 0.000 0.000 0.270 28 T C 0.868 175.597 174.700 0.048 0.000 0.926 28 T CA -0.149 61.981 62.100 0.049 0.000 1.112 28 T CB -0.529 68.422 68.868 0.140 0.000 0.926 28 T HN 0.628 nan 8.240 nan 0.000 0.612 29 F N 3.700 123.372 119.950 -0.463 0.000 2.048 29 F HA -0.280 4.247 4.527 0.000 0.000 0.296 29 F C 2.691 178.562 175.800 0.119 0.000 1.109 29 F CA 2.598 60.405 58.000 -0.321 0.000 1.214 29 F CB -1.006 37.834 39.000 -0.266 0.000 0.963 29 F HN 0.597 nan 8.300 nan 0.000 0.491 30 T N -1.001 113.695 114.554 0.236 0.000 2.869 30 T HA -0.199 4.151 4.350 0.000 0.000 0.270 30 T C 1.431 176.232 174.700 0.168 0.000 1.082 30 T CA 1.854 64.096 62.100 0.237 0.000 1.123 30 T CB -0.554 68.470 68.868 0.260 0.000 0.856 30 T HN 0.322 nan 8.240 nan 0.000 0.499 31 D N -0.341 120.140 120.400 0.135 0.000 2.340 31 D HA 0.189 4.829 4.640 0.000 0.000 0.220 31 D C -0.225 175.987 176.300 -0.146 0.000 1.039 31 D CA 0.246 54.231 54.000 -0.024 0.000 0.866 31 D CB 0.101 40.832 40.800 -0.115 0.000 0.913 31 D HN 0.424 nan 8.370 nan 0.000 0.523 32 F N -0.419 119.642 119.950 0.186 0.000 2.579 32 F HA 0.321 4.848 4.527 0.000 0.000 0.324 32 F C 0.259 176.173 175.800 0.190 0.000 1.058 32 F CA -1.240 56.882 58.000 0.203 0.000 0.944 32 F CB 0.955 40.044 39.000 0.148 0.000 1.245 32 F HN -0.259 nan 8.300 nan 0.000 0.477 33 Y N 1.721 122.120 120.300 0.165 0.000 2.298 33 Y HA 0.501 5.051 4.550 0.000 0.000 0.329 33 Y C 0.177 176.097 175.900 0.034 0.000 1.293 33 Y CA -0.937 57.170 58.100 0.011 0.000 1.388 33 Y CB 0.703 39.045 38.460 -0.198 0.000 1.309 33 Y HN 0.180 nan 8.280 nan 0.000 0.544 34 M N 2.201 121.900 119.600 0.165 0.000 2.446 34 M HA 0.344 4.824 4.480 0.000 0.000 0.294 34 M C -1.099 175.272 176.300 0.119 0.000 1.158 34 M CA -0.740 54.589 55.300 0.048 0.000 0.899 34 M CB 2.205 34.763 32.600 -0.070 0.000 1.687 34 M HN 0.652 nan 8.290 nan 0.000 0.455 35 N N 0.542 119.223 118.700 -0.033 0.000 2.380 35 N HA 0.596 5.336 4.740 0.000 0.000 0.290 35 N C -1.780 173.486 175.510 -0.407 0.000 1.236 35 N CA -0.466 52.589 53.050 0.009 0.000 0.780 35 N CB 2.492 41.084 38.487 0.175 0.000 1.438 35 N HN 0.516 nan 8.380 nan 0.000 0.491 36 W N 1.196 122.457 121.300 -0.067 0.000 2.656 36 W HA 0.611 5.271 4.660 0.000 0.000 0.327 36 W C -0.488 175.927 176.519 -0.175 0.000 1.041 36 W CA -0.392 56.920 57.345 -0.054 0.000 1.229 36 W CB 1.120 30.615 29.460 0.059 0.000 1.397 36 W HN 0.183 nan 8.180 nan 0.000 0.479 37 I N 3.768 124.374 120.570 0.060 0.000 2.647 37 I HA 0.540 4.711 4.170 0.000 0.000 0.295 37 I C -0.255 175.958 176.117 0.160 0.000 1.078 37 I CA -1.323 59.987 61.300 0.017 0.000 1.048 37 I CB 2.107 39.996 38.000 -0.186 0.000 1.239 37 I HN 0.410 nan 8.210 nan 0.000 0.421 38 R N 4.348 124.856 120.500 0.012 0.000 2.854 38 R HA 0.744 5.084 4.340 0.000 0.000 0.271 38 R C -1.299 174.990 176.300 -0.019 0.000 0.994 38 R CA -0.899 55.072 56.100 -0.215 0.000 0.945 38 R CB 2.103 31.871 30.300 -0.887 0.000 1.194 38 R HN 0.620 nan 8.270 nan 0.000 0.476 39 Q N 2.176 121.970 119.800 -0.010 0.000 2.295 39 Q HA 0.401 4.741 4.340 0.000 0.000 0.259 39 Q C -2.704 173.321 176.000 0.041 0.000 0.966 39 Q CA -2.072 53.781 55.803 0.083 0.000 0.763 39 Q CB 2.793 31.674 28.738 0.238 0.000 1.283 39 Q HN 0.477 nan 8.270 nan 0.000 0.445 40 P HA 0.128 nan 4.420 nan 0.000 0.276 40 P C -0.914 176.421 177.300 0.059 0.000 1.235 40 P CA -0.037 63.093 63.100 0.050 0.000 0.772 40 P CB 1.011 32.741 31.700 0.051 0.000 0.871 41 A N 3.718 126.575 122.820 0.061 0.000 2.584 41 A HA 0.343 4.663 4.320 0.000 0.000 0.239 41 A C 1.532 179.147 177.584 0.051 0.000 1.043 41 A CA 0.879 52.949 52.037 0.054 0.000 0.756 41 A CB -1.410 17.619 19.000 0.048 0.000 0.963 41 A HN 0.924 nan 8.150 nan 0.000 0.511 42 G N 1.481 110.308 108.800 0.045 0.000 2.160 42 G HA2 -0.214 3.746 3.960 0.000 0.000 0.251 42 G HA3 -0.214 3.746 3.960 0.000 0.000 0.251 42 G C 0.056 174.980 174.900 0.041 0.000 1.008 42 G CA 0.917 46.041 45.100 0.040 0.000 0.724 42 G HN 0.977 nan 8.290 nan 0.000 0.514 43 K N -1.112 119.316 120.400 0.047 0.000 2.548 43 K HA 0.722 5.042 4.320 0.000 0.000 0.282 43 K C 0.242 176.875 176.600 0.055 0.000 1.006 43 K CA -0.477 55.839 56.287 0.048 0.000 0.892 43 K CB 1.679 34.208 32.500 0.049 0.000 1.499 43 K HN 0.677 nan 8.250 nan 0.000 0.433 44 A N 1.650 124.504 122.820 0.057 0.000 2.406 44 A HA 0.397 4.717 4.320 0.000 0.000 0.243 44 A C -2.312 175.329 177.584 0.096 0.000 1.082 44 A CA -0.690 51.388 52.037 0.069 0.000 0.786 44 A CB -0.608 18.433 19.000 0.069 0.000 1.029 44 A HN 0.316 nan 8.150 nan 0.000 0.495 45 P HA 0.228 nan 4.420 nan 0.000 0.271 45 P C -0.579 176.819 177.300 0.164 0.000 1.233 45 P CA -0.051 63.155 63.100 0.177 0.000 0.789 45 P CB 0.479 32.331 31.700 0.254 0.000 0.951 46 E N 1.025 121.316 120.200 0.152 0.000 2.265 46 E HA 0.187 4.537 4.350 0.000 0.000 0.262 46 E C -1.580 175.127 176.600 0.179 0.000 0.889 46 E CA -0.784 55.707 56.400 0.151 0.000 0.789 46 E CB 0.732 30.476 29.700 0.073 0.000 1.221 46 E HN 0.330 nan 8.360 nan 0.000 0.414 47 W N 6.841 128.187 121.300 0.076 0.000 2.303 47 W HA 0.184 4.844 4.660 0.000 0.000 0.318 47 W C -0.237 176.335 176.519 0.088 0.000 1.362 47 W CA -0.053 57.344 57.345 0.086 0.000 1.234 47 W CB 0.565 30.131 29.460 0.177 0.000 1.248 47 W HN 0.690 nan 8.180 nan 0.000 0.546 48 L N 5.108 125.975 121.223 -0.594 0.000 2.189 48 L HA 0.508 4.848 4.340 0.000 0.000 0.199 48 L C 1.366 177.661 176.870 -0.959 0.000 1.074 48 L CA 0.723 55.244 54.840 -0.532 0.000 0.783 48 L CB -0.826 41.155 42.059 -0.130 0.000 0.955 48 L HN 0.625 nan 8.230 nan 0.000 0.460 49 G N -0.723 107.299 108.800 -1.297 0.000 2.320 49 G HA2 0.402 4.363 3.960 0.000 0.000 0.296 49 G HA3 0.402 4.363 3.960 0.000 0.000 0.296 49 G C -2.023 172.688 174.900 -0.316 0.000 1.306 49 G CA -0.373 44.061 45.100 -1.110 0.000 0.836 49 G HN -0.009 nan 8.290 nan 0.000 0.517 50 F N -1.511 118.437 119.950 -0.004 0.000 2.686 50 F HA 0.871 5.398 4.527 0.000 0.000 0.311 50 F C -1.353 174.473 175.800 0.043 0.000 1.128 50 F CA -2.018 56.082 58.000 0.167 0.000 0.946 50 F CB 1.564 40.819 39.000 0.426 0.000 1.336 50 F HN 0.602 nan 8.300 nan 0.000 0.457 51 I N 2.769 123.601 120.570 0.437 0.000 2.436 51 I HA 0.490 4.660 4.170 0.000 0.000 0.289 51 I C -0.001 176.152 176.117 0.061 0.000 1.010 51 I CA -0.697 60.743 61.300 0.235 0.000 1.098 51 I CB 1.442 39.556 38.000 0.191 0.000 1.266 51 I HN 0.712 nan 8.210 nan 0.000 0.434 52 R N 4.563 124.982 120.500 -0.136 0.000 2.954 52 R HA 0.126 4.466 4.340 0.000 0.000 0.276 52 R C 0.065 176.134 176.300 -0.386 0.000 1.218 52 R CA -0.551 55.096 56.100 -0.755 0.000 1.149 52 R CB 0.173 30.061 30.300 -0.686 0.000 1.112 52 R HN 0.609 nan 8.270 nan 0.000 0.577 53 D N 0.446 120.594 120.400 -0.420 0.000 2.174 53 D HA -0.097 4.543 4.640 0.000 0.000 0.245 53 D C 1.177 177.266 176.300 -0.351 0.000 1.301 53 D CA 0.652 54.578 54.000 -0.123 0.000 0.959 53 D CB 0.387 41.157 40.800 -0.050 0.000 1.231 53 D HN 0.343 nan 8.370 nan 0.000 0.535 54 K N -0.545 119.611 120.400 -0.406 0.000 2.335 54 K HA 0.202 4.522 4.320 0.000 0.000 0.195 54 K C 1.412 177.677 176.600 -0.557 0.000 1.058 54 K CA 0.887 56.617 56.287 -0.928 0.000 0.988 54 K CB -0.082 32.268 32.500 -0.250 0.000 0.880 54 K HN 0.221 nan 8.250 nan 0.000 0.513 55 A N 1.378 124.026 122.820 -0.287 0.000 1.929 55 A HA 0.012 4.332 4.320 0.000 0.000 0.216 55 A C 1.690 179.178 177.584 -0.160 0.000 1.176 55 A CA 1.052 52.984 52.037 -0.175 0.000 0.628 55 A CB -0.308 18.630 19.000 -0.104 0.000 0.816 55 A HN 0.177 nan 8.150 nan 0.000 0.444 56 K N -1.090 119.206 120.400 -0.174 0.000 2.444 56 K HA 0.148 4.468 4.320 0.000 0.000 0.193 56 K C 0.955 177.466 176.600 -0.148 0.000 1.024 56 K CA 0.705 56.920 56.287 -0.119 0.000 1.077 56 K CB 0.061 32.506 32.500 -0.092 0.000 0.833 56 K HN 0.732 nan 8.250 nan 0.000 0.517 57 G N 1.080 109.720 108.800 -0.266 0.000 2.141 57 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 57 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 57 G C -0.186 174.643 174.900 -0.118 0.000 0.982 57 G CA -0.061 44.906 45.100 -0.222 0.000 0.662 57 G HN 0.236 nan 8.290 nan 0.000 0.527 58 Y N -1.010 119.269 120.300 -0.034 0.000 3.589 58 Y HA -0.264 4.286 4.550 0.000 0.000 0.218 58 Y C 1.624 177.519 175.900 -0.008 0.000 1.234 58 Y CA 1.561 59.646 58.100 -0.024 0.000 1.576 58 Y CB -2.782 35.692 38.460 0.023 0.000 1.487 58 Y HN 1.158 nan 8.280 nan 0.000 0.616 59 T N -2.195 112.404 114.554 0.076 0.000 2.816 59 T HA 0.707 5.057 4.350 0.000 0.000 0.282 59 T C 0.561 175.289 174.700 0.047 0.000 0.993 59 T CA -0.035 62.104 62.100 0.065 0.000 0.994 59 T CB 2.385 71.278 68.868 0.041 0.000 1.025 59 T HN 0.537 nan 8.240 nan 0.000 0.529 60 T N -0.834 113.706 114.554 -0.023 0.000 2.900 60 T HA 0.674 5.024 4.350 0.000 0.000 0.295 60 T C -1.269 173.172 174.700 -0.433 0.000 1.044 60 T CA -1.003 60.967 62.100 -0.216 0.000 0.995 60 T CB 2.004 70.683 68.868 -0.315 0.000 1.072 60 T HN 0.659 nan 8.240 nan 0.000 0.473 61 E N 1.338 121.111 120.200 -0.712 0.000 2.288 61 E HA 0.525 4.875 4.350 0.000 0.000 0.268 61 E C -1.463 174.664 176.600 -0.788 0.000 0.885 61 E CA -0.631 55.400 56.400 -0.616 0.000 0.767 61 E CB 2.212 31.612 29.700 -0.500 0.000 1.220 61 E HN 0.758 nan 8.360 nan 0.000 0.427 62 Y N -0.036 120.193 120.300 -0.118 0.000 2.545 62 Y HA 0.243 4.793 4.550 0.000 0.000 0.348 62 Y C 0.521 176.381 175.900 -0.066 0.000 1.002 62 Y CA -1.160 56.825 58.100 -0.192 0.000 1.039 62 Y CB 1.365 39.750 38.460 -0.125 0.000 1.271 62 Y HN 0.327 nan 8.280 nan 0.000 0.467 63 N N 3.011 121.721 118.700 0.017 0.000 2.468 63 N HA 0.095 4.835 4.740 0.000 0.000 0.265 63 N C -2.078 173.480 175.510 0.079 0.000 1.199 63 N CA -1.617 51.526 53.050 0.155 0.000 0.928 63 N CB 1.294 39.835 38.487 0.090 0.000 1.059 63 N HN 0.334 nan 8.380 nan 0.000 0.467 64 P HA -0.143 nan 4.420 nan 0.000 0.219 64 P C 1.230 178.532 177.300 0.004 0.000 1.146 64 P CA 1.254 64.385 63.100 0.053 0.000 0.808 64 P CB 0.123 31.862 31.700 0.064 0.000 0.779 65 S N -1.205 114.495 115.700 -0.001 0.000 2.419 65 S HA -0.148 4.322 4.470 0.000 0.000 0.235 65 S C 1.762 176.294 174.600 -0.114 0.000 1.019 65 S CA 1.758 59.936 58.200 -0.037 0.000 0.982 65 S CB -1.570 61.617 63.200 -0.022 0.000 0.789 65 S HN 0.200 nan 8.310 nan 0.000 0.490 66 V N -2.071 117.725 119.914 -0.197 0.000 3.359 66 V HA 0.392 4.512 4.120 0.000 0.000 0.245 66 V C 0.776 176.717 176.094 -0.255 0.000 1.247 66 V CA -0.073 62.004 62.300 -0.372 0.000 1.145 66 V CB -1.095 30.195 31.823 -0.889 0.000 0.906 66 V HN 0.365 nan 8.190 nan 0.000 0.464 67 K N 1.283 121.577 120.400 -0.176 0.000 2.558 67 K HA 0.044 4.364 4.320 0.000 0.000 0.269 67 K C 1.257 177.791 176.600 -0.111 0.000 0.999 67 K CA 1.814 58.016 56.287 -0.142 0.000 1.103 67 K CB -0.369 32.122 32.500 -0.015 0.000 0.800 67 K HN 1.109 nan 8.250 nan 0.000 0.475 68 G N 3.677 112.387 108.800 -0.150 0.000 2.399 68 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 68 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 68 G C 0.964 175.828 174.900 -0.059 0.000 1.096 68 G CA 0.343 45.393 45.100 -0.083 0.000 0.650 68 G HN 0.672 nan 8.290 nan 0.000 0.512 69 R N -0.578 119.933 120.500 0.019 0.000 2.189 69 R HA 0.356 4.697 4.340 0.000 0.000 0.203 69 R C 0.207 176.639 176.300 0.220 0.000 1.012 69 R CA 0.590 56.783 56.100 0.155 0.000 1.015 69 R CB 0.129 30.625 30.300 0.327 0.000 0.938 69 R HN 0.315 nan 8.270 nan 0.000 0.472 70 F N 0.154 119.934 119.950 -0.285 0.000 2.492 70 F HA 0.422 4.949 4.527 0.000 0.000 0.327 70 F C 0.323 175.817 175.800 -0.511 0.000 1.079 70 F CA -0.913 56.903 58.000 -0.307 0.000 0.967 70 F CB 1.990 40.858 39.000 -0.220 0.000 1.169 70 F HN -0.319 nan 8.300 nan 0.000 0.472 71 T N 3.385 117.859 114.554 -0.133 0.000 2.903 71 T HA 0.722 5.072 4.350 0.000 0.000 0.299 71 T C -0.880 173.933 174.700 0.188 0.000 1.093 71 T CA -0.503 61.582 62.100 -0.025 0.000 1.002 71 T CB 1.957 70.811 68.868 -0.023 0.000 1.127 71 T HN 0.310 nan 8.240 nan 0.000 0.488 72 I N 2.256 123.061 120.570 0.393 0.000 2.608 72 I HA 0.640 4.811 4.170 0.000 0.000 0.295 72 I C -0.244 176.042 176.117 0.281 0.000 1.049 72 I CA -0.502 60.996 61.300 0.329 0.000 1.063 72 I CB 2.159 40.403 38.000 0.405 0.000 1.248 72 I HN 0.781 nan 8.210 nan 0.000 0.424 73 S N 5.174 121.052 115.700 0.296 0.000 2.579 73 S HA 0.757 5.227 4.470 0.000 0.000 0.272 73 S C -0.871 173.925 174.600 0.326 0.000 1.141 73 S CA -1.140 57.221 58.200 0.267 0.000 0.843 73 S CB 2.345 65.675 63.200 0.217 0.000 1.122 73 S HN 0.604 nan 8.310 nan 0.000 0.468 74 R N 0.038 120.672 120.500 0.222 0.000 2.923 74 R HA 0.685 5.025 4.340 0.000 0.000 0.252 74 R C -1.249 175.170 176.300 0.198 0.000 1.130 74 R CA -0.901 55.334 56.100 0.226 0.000 1.043 74 R CB 0.758 31.130 30.300 0.120 0.000 1.205 74 R HN 0.727 nan 8.270 nan 0.000 0.495 75 D N 0.182 120.682 120.400 0.166 0.000 2.945 75 D HA 0.090 4.730 4.640 0.000 0.000 0.340 75 D C -0.262 176.044 176.300 0.011 0.000 1.240 75 D CA -0.101 53.961 54.000 0.104 0.000 0.749 75 D CB 0.123 41.040 40.800 0.195 0.000 1.217 75 D HN 0.434 nan 8.370 nan 0.000 0.514 76 N N -0.122 118.596 118.700 0.029 0.000 2.242 76 N HA -0.218 4.522 4.740 0.000 0.000 0.193 76 N C 1.559 177.072 175.510 0.005 0.000 1.000 76 N CA 1.281 54.376 53.050 0.074 0.000 0.885 76 N CB -0.210 38.294 38.487 0.028 0.000 0.988 76 N HN 0.323 nan 8.380 nan 0.000 0.444 77 T N 0.862 115.406 114.554 -0.017 0.000 2.915 77 T HA -0.105 4.245 4.350 0.000 0.000 0.269 77 T C 1.132 175.793 174.700 -0.065 0.000 1.071 77 T CA 1.062 63.148 62.100 -0.024 0.000 1.132 77 T CB 0.062 68.925 68.868 -0.009 0.000 0.878 77 T HN 0.579 nan 8.240 nan 0.000 0.479 78 Q N -0.084 119.646 119.800 -0.117 0.000 2.088 78 Q HA 0.325 4.665 4.340 0.000 0.000 0.270 78 Q C -0.468 175.322 176.000 -0.349 0.000 0.854 78 Q CA -0.554 55.146 55.803 -0.171 0.000 1.104 78 Q CB -0.339 28.338 28.738 -0.103 0.000 1.251 78 Q HN 0.167 nan 8.270 nan 0.000 0.436 79 N N 1.467 119.823 118.700 -0.573 0.000 2.686 79 N HA -0.168 4.572 4.740 0.000 0.000 0.261 79 N C -1.115 173.589 175.510 -1.343 0.000 1.001 79 N CA 1.274 53.494 53.050 -1.383 0.000 0.764 79 N CB -0.486 37.443 38.487 -0.929 0.000 0.898 79 N HN 0.491 nan 8.380 nan 0.000 0.544 80 M N -0.027 119.036 119.600 -0.895 0.000 2.602 80 M HA 0.604 5.084 4.480 0.000 0.000 0.312 80 M C -0.211 175.961 176.300 -0.214 0.000 1.181 80 M CA -0.837 54.150 55.300 -0.522 0.000 0.910 80 M CB 1.953 34.279 32.600 -0.456 0.000 1.723 80 M HN 0.173 nan 8.290 nan 0.000 0.459 81 L N 1.526 122.660 121.223 -0.148 0.000 2.371 81 L HA 0.751 5.091 4.340 0.000 0.000 0.262 81 L C -2.051 174.735 176.870 -0.139 0.000 1.006 81 L CA -0.270 54.654 54.840 0.139 0.000 0.818 81 L CB 2.284 44.587 42.059 0.406 0.000 1.354 81 L HN 0.585 nan 8.230 nan 0.000 0.415 82 Y N 3.203 123.732 120.300 0.382 0.000 2.553 82 Y HA 0.711 5.261 4.550 0.000 0.000 0.347 82 Y C -1.157 174.717 175.900 -0.044 0.000 1.019 82 Y CA -0.850 57.347 58.100 0.161 0.000 1.032 82 Y CB 2.080 40.564 38.460 0.040 0.000 1.284 82 Y HN 0.543 nan 8.280 nan 0.000 0.466 83 L N 2.793 123.819 121.223 -0.328 0.000 2.376 83 L HA 0.603 4.943 4.340 0.000 0.000 0.275 83 L C -1.208 175.412 176.870 -0.417 0.000 0.987 83 L CA -0.730 53.722 54.840 -0.646 0.000 0.828 83 L CB 1.733 42.879 42.059 -1.521 0.000 1.249 83 L HN 0.686 nan 8.230 nan 0.000 0.409 84 Q N 5.091 124.712 119.800 -0.299 0.000 2.347 84 Q HA 0.658 4.998 4.340 0.000 0.000 0.262 84 Q C -1.528 174.195 176.000 -0.461 0.000 0.980 84 Q CA -0.006 55.614 55.803 -0.304 0.000 0.867 84 Q CB 1.286 29.912 28.738 -0.187 0.000 1.242 84 Q HN 0.765 nan 8.270 nan 0.000 0.453 85 M N 3.408 122.646 119.600 -0.604 0.000 2.364 85 M HA 0.537 5.017 4.480 0.000 0.000 0.334 85 M C -0.660 175.333 176.300 -0.511 0.000 1.107 85 M CA -0.698 54.044 55.300 -0.931 0.000 0.988 85 M CB 1.712 33.593 32.600 -1.198 0.000 1.673 85 M HN 0.537 nan 8.290 nan 0.000 0.441 86 N N 0.403 118.878 118.700 -0.375 0.000 2.312 86 N HA 0.416 5.156 4.740 0.000 0.000 0.296 86 N C -0.749 174.706 175.510 -0.092 0.000 1.193 86 N CA -0.266 52.674 53.050 -0.184 0.000 0.773 86 N CB 1.959 40.372 38.487 -0.123 0.000 1.435 86 N HN 0.703 nan 8.380 nan 0.000 0.484 87 T N 0.138 114.653 114.554 -0.064 0.000 3.882 87 T HA -0.179 4.171 4.350 0.000 0.000 0.366 87 T C 0.354 175.056 174.700 0.004 0.000 0.760 87 T CA 0.344 62.431 62.100 -0.021 0.000 1.931 87 T CB -1.788 67.082 68.868 0.004 0.000 1.807 87 T HN 0.358 nan 8.240 nan 0.000 0.790 88 L N 0.570 121.774 121.223 -0.031 0.000 2.540 88 L HA 0.212 4.553 4.340 0.000 0.000 0.276 88 L C 1.114 178.002 176.870 0.031 0.000 1.212 88 L CA 0.452 55.290 54.840 -0.003 0.000 0.893 88 L CB 0.287 42.314 42.059 -0.053 0.000 1.138 88 L HN 0.355 nan 8.230 nan 0.000 0.491 89 R N 1.916 122.458 120.500 0.070 0.000 2.893 89 R HA 0.570 4.910 4.340 0.000 0.000 0.245 89 R C 0.848 177.192 176.300 0.074 0.000 1.192 89 R CA 0.041 56.179 56.100 0.064 0.000 1.077 89 R CB 1.357 31.700 30.300 0.072 0.000 1.253 89 R HN 0.659 nan 8.270 nan 0.000 0.505 90 A N 0.810 123.670 122.820 0.066 0.000 1.930 90 A HA -0.107 4.213 4.320 0.000 0.000 0.217 90 A C 1.310 178.949 177.584 0.091 0.000 1.175 90 A CA 1.437 53.518 52.037 0.074 0.000 0.627 90 A CB -0.426 18.610 19.000 0.060 0.000 0.815 90 A HN 0.764 nan 8.150 nan 0.000 0.443 91 E N 0.989 121.242 120.200 0.088 0.000 2.516 91 E HA -0.026 4.324 4.350 0.000 0.000 0.199 91 E C 0.430 177.106 176.600 0.127 0.000 1.069 91 E CA 0.606 57.061 56.400 0.093 0.000 0.876 91 E CB -0.154 29.589 29.700 0.071 0.000 0.843 91 E HN 0.529 nan 8.360 nan 0.000 0.530 92 D N 0.370 120.868 120.400 0.164 0.000 2.340 92 D HA -0.009 4.631 4.640 0.000 0.000 0.220 92 D C -0.163 176.318 176.300 0.302 0.000 1.039 92 D CA 0.348 54.506 54.000 0.265 0.000 0.866 92 D CB 0.140 41.116 40.800 0.294 0.000 0.913 92 D HN 0.047 nan 8.370 nan 0.000 0.523 93 T N 1.579 116.255 114.554 0.203 0.000 2.784 93 T HA 0.436 4.786 4.350 0.000 0.000 0.291 93 T C 0.275 175.101 174.700 0.210 0.000 0.942 93 T CA -0.028 62.188 62.100 0.194 0.000 1.161 93 T CB 0.958 69.912 68.868 0.144 0.000 0.885 93 T HN 0.146 nan 8.240 nan 0.000 0.534 94 A N 3.341 126.334 122.820 0.287 0.000 2.456 94 A HA 0.652 4.972 4.320 0.000 0.000 0.294 94 A C -0.468 177.249 177.584 0.222 0.000 1.057 94 A CA -1.049 51.099 52.037 0.185 0.000 0.623 94 A CB 0.685 19.697 19.000 0.019 0.000 1.338 94 A HN 0.529 nan 8.150 nan 0.000 0.464 95 T N 1.148 115.725 114.554 0.039 0.000 2.799 95 T HA 0.610 4.961 4.350 0.000 0.000 0.286 95 T C -1.382 173.216 174.700 -0.171 0.000 0.973 95 T CA 0.415 62.488 62.100 -0.045 0.000 1.035 95 T CB 0.152 68.892 68.868 -0.213 0.000 0.932 95 T HN 0.338 nan 8.240 nan 0.000 0.469 96 Y N 2.049 122.233 120.300 -0.192 0.000 2.352 96 Y HA 0.536 5.086 4.550 0.000 0.000 0.339 96 Y C -0.527 175.353 175.900 -0.033 0.000 0.992 96 Y CA -1.276 56.825 58.100 0.002 0.000 1.100 96 Y CB 1.047 39.593 38.460 0.143 0.000 1.192 96 Y HN 0.577 nan 8.280 nan 0.000 0.458 97 Y N 1.434 121.950 120.300 0.360 0.000 2.462 97 Y HA 0.561 5.111 4.550 0.000 0.000 0.346 97 Y C 0.010 175.825 175.900 -0.141 0.000 0.976 97 Y CA -1.481 56.727 58.100 0.180 0.000 1.044 97 Y CB 1.381 39.973 38.460 0.220 0.000 1.230 97 Y HN 0.712 nan 8.280 nan 0.000 0.455 98 c N 0.628 119.058 118.600 -0.284 0.000 2.365 98 c HA 1.001 5.571 4.570 0.000 0.000 0.349 98 c C 0.016 173.813 174.090 -0.489 0.000 1.191 98 c CA -0.784 55.008 56.329 -0.896 0.000 2.114 98 c CB 0.274 42.053 42.510 -1.218 0.000 2.367 98 c HN 1.021 nan 8.230 nan 0.000 0.530 99 A N 2.777 125.255 122.820 -0.570 0.000 2.429 99 A HA 0.691 5.011 4.320 0.000 0.000 0.289 99 A C -0.276 177.117 177.584 -0.318 0.000 1.043 99 A CA -0.528 51.175 52.037 -0.557 0.000 0.722 99 A CB 0.706 18.988 19.000 -1.196 0.000 1.243 99 A HN 1.058 nan 8.150 nan 0.000 0.415 100 R N 1.312 121.664 120.500 -0.246 0.000 2.679 100 R HA 0.076 4.416 4.340 0.000 0.000 0.268 100 R C 0.925 177.170 176.300 -0.092 0.000 1.044 100 R CA 0.513 56.472 56.100 -0.235 0.000 1.105 100 R CB 0.541 30.513 30.300 -0.547 0.000 0.989 100 R HN 0.890 nan 8.270 nan 0.000 0.447 101 E N 2.234 122.439 120.200 0.008 0.000 2.014 101 E HA 0.088 4.438 4.350 0.000 0.000 0.190 101 E C 0.290 176.891 176.600 0.002 0.000 0.980 101 E CA 1.612 58.038 56.400 0.043 0.000 0.807 101 E CB -0.099 29.616 29.700 0.025 0.000 0.770 101 E HN 0.892 nan 8.360 nan 0.000 0.451 102 G N -1.198 107.689 108.800 0.144 0.000 2.603 102 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 102 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 102 G C -1.231 173.816 174.900 0.245 0.000 1.286 102 G CA -0.258 44.948 45.100 0.177 0.000 0.871 102 G HN 0.441 nan 8.290 nan 0.000 0.568 103 H N 0.419 119.593 119.070 0.174 0.000 2.495 103 H HA 0.579 5.135 4.556 0.000 0.000 0.348 103 H C 1.338 176.670 175.328 0.007 0.000 1.113 103 H CA 0.071 56.132 56.048 0.022 0.000 1.195 103 H CB 1.894 31.663 29.762 0.013 0.000 1.521 103 H HN 1.652 nan 8.280 nan 0.000 0.509 104 T N 0.376 114.975 114.554 0.076 0.000 13.483 104 T HA -0.425 3.925 4.350 0.000 0.000 0.419 104 T C 1.171 175.871 174.700 -0.001 0.000 1.441 104 T CA 0.754 62.866 62.100 0.020 0.000 2.353 104 T CB -1.606 67.282 68.868 0.034 0.000 2.796 104 T HN 0.884 nan 8.240 nan 0.000 0.552 105 A N 3.588 126.418 122.820 0.017 0.000 2.535 105 A HA 0.647 4.967 4.320 0.000 0.000 0.290 105 A C 0.705 178.275 177.584 -0.024 0.000 1.270 105 A CA 0.900 52.933 52.037 -0.007 0.000 0.937 105 A CB -1.582 17.426 19.000 0.013 0.000 1.096 105 A HN 2.136 nan 8.150 nan 0.000 0.534 106 A N 3.677 126.452 122.820 -0.075 0.000 2.549 106 A HA 0.737 5.057 4.320 0.000 0.000 0.291 106 A C -3.033 174.412 177.584 -0.231 0.000 1.034 106 A CA -0.897 51.057 52.037 -0.139 0.000 0.655 106 A CB 0.409 19.338 19.000 -0.118 0.000 1.299 106 A HN 0.661 nan 8.150 nan 0.000 0.427 107 P HA 0.667 nan 4.420 nan 0.000 0.279 107 P C -0.711 176.264 177.300 -0.541 0.000 1.252 107 P CA 0.065 62.804 63.100 -0.601 0.000 0.811 107 P CB 0.087 31.153 31.700 -1.057 0.000 1.035 108 F N -0.229 119.653 119.950 -0.114 0.000 2.890 108 F HA -0.146 4.381 4.527 0.000 0.000 0.333 108 F C 1.154 176.952 175.800 -0.004 0.000 1.012 108 F CA 0.375 58.258 58.000 -0.195 0.000 1.090 108 F CB -3.068 35.805 39.000 -0.212 0.000 1.281 108 F HN 0.428 nan 8.300 nan 0.000 0.786 109 D N -0.960 119.490 120.400 0.084 0.000 2.269 109 D HA -0.107 4.533 4.640 0.000 0.000 0.208 109 D C 0.226 176.427 176.300 -0.164 0.000 0.963 109 D CA 1.298 55.299 54.000 0.002 0.000 0.864 109 D CB 0.014 40.841 40.800 0.045 0.000 0.936 109 D HN 0.449 nan 8.370 nan 0.000 0.505 110 Y N -1.137 119.165 120.300 0.004 0.000 2.396 110 Y HA 0.369 4.919 4.550 0.000 0.000 0.332 110 Y C -0.737 175.201 175.900 0.063 0.000 1.034 110 Y CA -1.314 56.811 58.100 0.042 0.000 1.057 110 Y CB 1.158 39.517 38.460 -0.168 0.000 1.220 110 Y HN -0.214 nan 8.280 nan 0.000 0.440 111 W N 1.108 122.399 121.300 -0.016 0.000 2.578 111 W HA 0.776 5.436 4.660 0.000 0.000 0.364 111 W C 0.471 177.002 176.519 0.021 0.000 1.144 111 W CA -1.103 56.209 57.345 -0.054 0.000 1.242 111 W CB 0.925 30.277 29.460 -0.180 0.000 1.382 111 W HN 0.650 nan 8.180 nan 0.000 0.625 112 G N -0.427 108.569 108.800 0.326 0.000 2.552 112 G HA2 0.305 4.265 3.960 0.000 0.000 0.318 112 G HA3 0.305 4.265 3.960 0.000 0.000 0.318 112 G C -0.105 175.011 174.900 0.359 0.000 1.240 112 G CA -0.514 44.744 45.100 0.264 0.000 1.002 112 G HN 0.530 nan 8.290 nan 0.000 0.493 113 Q N -0.834 119.121 119.800 0.259 0.000 2.378 113 Q HA 0.281 4.621 4.340 0.000 0.000 0.205 113 Q C 1.224 177.388 176.000 0.274 0.000 0.954 113 Q CA 0.710 56.663 55.803 0.251 0.000 0.901 113 Q CB 0.184 29.007 28.738 0.143 0.000 0.981 113 Q HN 1.045 nan 8.270 nan 0.000 0.483 114 G N 0.228 109.153 108.800 0.209 0.000 2.707 114 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 114 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 114 G C -0.807 174.079 174.900 -0.023 0.000 1.315 114 G CA -0.528 44.515 45.100 -0.095 0.000 0.832 114 G HN 0.581 nan 8.290 nan 0.000 0.573 115 V N -2.193 117.696 119.914 -0.041 0.000 2.817 115 V HA 0.836 4.956 4.120 0.000 0.000 0.303 115 V C 0.006 176.117 176.094 0.028 0.000 1.151 115 V CA -0.492 61.816 62.300 0.014 0.000 0.929 115 V CB 1.747 33.596 31.823 0.043 0.000 1.030 115 V HN 1.537 nan 8.190 nan 0.000 0.427 116 M N 4.141 123.751 119.600 0.017 0.000 2.216 116 M HA 0.735 5.215 4.480 0.000 0.000 0.356 116 M C -1.356 174.959 176.300 0.025 0.000 1.205 116 M CA -0.413 54.913 55.300 0.045 0.000 1.122 116 M CB 1.561 34.176 32.600 0.024 0.000 1.571 116 M HN 0.718 nan 8.290 nan 0.000 0.464 117 V N 4.229 124.177 119.914 0.056 0.000 2.444 117 V HA 0.447 4.567 4.120 0.000 0.000 0.294 117 V C -0.609 175.512 176.094 0.045 0.000 1.022 117 V CA -0.443 61.844 62.300 -0.022 0.000 0.850 117 V CB 2.132 33.830 31.823 -0.209 0.000 0.992 117 V HN 0.926 nan 8.190 nan 0.000 0.426 118 T N 4.805 119.374 114.554 0.026 0.000 2.786 118 T HA 0.549 4.899 4.350 0.000 0.000 0.283 118 T C -0.454 174.292 174.700 0.077 0.000 0.992 118 T CA -0.423 61.716 62.100 0.065 0.000 0.954 118 T CB 1.559 70.450 68.868 0.037 0.000 0.934 118 T HN 0.286 nan 8.240 nan 0.000 0.440 119 V N 3.271 123.243 119.914 0.097 0.000 2.334 119 V HA 0.794 4.914 4.120 0.000 0.000 0.281 119 V C -0.012 176.145 176.094 0.105 0.000 1.016 119 V CA -0.356 61.992 62.300 0.080 0.000 0.832 119 V CB 0.990 32.850 31.823 0.062 0.000 0.999 119 V HN 0.986 nan 8.190 nan 0.000 0.439 120 S N 3.062 118.826 115.700 0.106 0.000 2.597 120 S HA 0.313 4.784 4.470 0.000 0.000 0.274 120 S C 0.319 174.945 174.600 0.042 0.000 1.132 120 S CA 0.109 58.362 58.200 0.088 0.000 0.835 120 S CB 1.949 65.249 63.200 0.167 0.000 1.092 120 S HN 0.930 nan 8.310 nan 0.000 0.457 121 S N 1.642 117.333 115.700 -0.014 0.000 2.622 121 S HA 0.614 5.084 4.470 0.000 0.000 0.236 121 S C 0.687 175.227 174.600 -0.100 0.000 0.956 121 S CA 0.064 58.241 58.200 -0.038 0.000 0.971 121 S CB -0.174 63.005 63.200 -0.037 0.000 0.782 121 S HN 1.113 nan 8.310 nan 0.000 0.468 122 A N 1.683 124.389 122.820 -0.190 0.000 2.240 122 A HA 0.659 4.979 4.320 0.000 0.000 0.292 122 A C 0.164 177.598 177.584 -0.250 0.000 1.121 122 A CA -0.921 50.892 52.037 -0.373 0.000 0.851 122 A CB 0.466 18.931 19.000 -0.892 0.000 1.167 122 A HN 0.658 nan 8.150 nan 0.000 0.503 123 Q N -0.720 118.938 119.800 -0.238 0.000 2.348 123 Q HA 0.548 4.888 4.340 0.000 0.000 0.271 123 Q C -1.037 175.038 176.000 0.126 0.000 1.067 123 Q CA -0.786 54.999 55.803 -0.030 0.000 0.839 123 Q CB 0.922 29.649 28.738 -0.019 0.000 1.354 123 Q HN 0.436 nan 8.270 nan 0.000 0.447 124 T N 2.673 117.354 114.554 0.212 0.000 2.736 124 T HA 0.083 4.433 4.350 0.000 0.000 0.275 124 T C -0.293 174.547 174.700 0.233 0.000 0.962 124 T CA 0.656 62.921 62.100 0.276 0.000 1.214 124 T CB -0.398 68.564 68.868 0.158 0.000 0.904 124 T HN 0.578 nan 8.240 nan 0.000 0.529 125 T N 2.138 116.882 114.554 0.317 0.000 2.841 125 T HA 0.661 5.011 4.350 0.000 0.000 0.285 125 T C 0.104 174.965 174.700 0.268 0.000 0.991 125 T CA -0.805 61.431 62.100 0.228 0.000 0.966 125 T CB 1.009 69.961 68.868 0.140 0.000 0.962 125 T HN 0.629 nan 8.240 nan 0.000 0.438 126 A N 6.404 129.346 122.820 0.203 0.000 2.406 126 A HA 0.660 4.980 4.320 0.000 0.000 0.243 126 A C -2.143 175.466 177.584 0.043 0.000 1.082 126 A CA -1.106 51.021 52.037 0.149 0.000 0.786 126 A CB -0.216 18.857 19.000 0.122 0.000 1.029 126 A HN 0.779 nan 8.150 nan 0.000 0.495 127 P HA 0.314 nan 4.420 nan 0.000 0.281 127 P C -0.725 176.529 177.300 -0.077 0.000 1.264 127 P CA -0.367 62.716 63.100 -0.028 0.000 0.824 127 P CB 1.380 32.997 31.700 -0.138 0.000 1.092 128 S N 0.067 115.700 115.700 -0.111 0.000 2.451 128 S HA 0.427 4.898 4.470 0.000 0.000 0.301 128 S C -0.219 174.083 174.600 -0.496 0.000 1.116 128 S CA -0.584 57.445 58.200 -0.285 0.000 1.093 128 S CB 0.870 63.929 63.200 -0.235 0.000 1.017 128 S HN 0.210 nan 8.310 nan 0.000 0.482 129 V N 4.364 123.938 119.914 -0.567 0.000 2.409 129 V HA 0.461 4.581 4.120 0.000 0.000 0.291 129 V C -1.487 174.284 176.094 -0.539 0.000 1.020 129 V CA -0.638 61.385 62.300 -0.461 0.000 0.848 129 V CB 0.765 32.444 31.823 -0.240 0.000 0.990 129 V HN 0.802 nan 8.190 nan 0.000 0.430 130 Y N 6.053 126.369 120.300 0.026 0.000 2.393 130 Y HA 0.584 5.134 4.550 0.000 0.000 0.341 130 Y C -2.141 173.790 175.900 0.052 0.000 0.988 130 Y CA -3.125 54.998 58.100 0.038 0.000 1.078 130 Y CB 1.864 40.349 38.460 0.042 0.000 1.203 130 Y HN 0.411 nan 8.280 nan 0.000 0.453 131 P HA 0.284 nan 4.420 nan 0.000 0.276 131 P C -1.017 176.389 177.300 0.176 0.000 1.244 131 P CA -0.234 62.972 63.100 0.178 0.000 0.801 131 P CB 1.681 33.481 31.700 0.166 0.000 1.006 132 L N 1.332 122.651 121.223 0.159 0.000 2.442 132 L HA 0.568 4.908 4.340 0.000 0.000 0.261 132 L C 0.072 176.978 176.870 0.060 0.000 1.000 132 L CA -0.579 54.327 54.840 0.109 0.000 0.882 132 L CB 1.426 43.548 42.059 0.105 0.000 1.207 132 L HN 0.384 nan 8.230 nan 0.000 0.443 133 A N 4.062 126.928 122.820 0.077 0.000 2.340 133 A HA 0.931 5.251 4.320 0.000 0.000 0.331 133 A C -2.350 175.277 177.584 0.070 0.000 1.140 133 A CA -1.385 50.696 52.037 0.073 0.000 0.801 133 A CB 0.592 19.717 19.000 0.208 0.000 1.234 133 A HN 0.443 nan 8.150 nan 0.000 0.469 134 P HA 0.171 nan 4.420 nan 0.000 0.262 134 P C 0.466 177.819 177.300 0.089 0.000 1.182 134 P CA 0.514 63.650 63.100 0.061 0.000 0.761 134 P CB 0.669 32.413 31.700 0.073 0.000 0.795 135 G N 1.260 110.095 108.800 0.058 0.000 2.882 135 G HA2 0.124 4.085 3.960 0.000 0.000 0.164 135 G HA3 0.124 4.085 3.960 0.000 0.000 0.164 135 G C -0.509 174.420 174.900 0.048 0.000 1.429 135 G CA -0.552 44.580 45.100 0.055 0.000 1.059 135 G HN 0.616 nan 8.290 nan 0.000 0.581 136 C N 1.330 120.650 119.300 0.034 0.000 2.429 136 C HA 0.366 4.826 4.460 0.000 0.000 0.418 136 C C 1.792 176.797 174.990 0.024 0.000 1.395 136 C CA 0.590 59.624 59.018 0.026 0.000 1.391 136 C CB -1.950 25.801 27.740 0.018 0.000 2.482 136 C HN 1.479 nan 8.230 nan 0.000 0.623 137 G N 3.565 112.382 108.800 0.028 0.000 2.203 137 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 137 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 137 G C -0.244 174.672 174.900 0.026 0.000 1.012 137 G CA 0.592 45.707 45.100 0.025 0.000 0.749 137 G HN 0.818 nan 8.290 nan 0.000 0.512 138 D N 0.232 120.652 120.400 0.033 0.000 2.325 138 D HA 0.471 5.111 4.640 0.000 0.000 0.251 138 D C 2.038 178.361 176.300 0.038 0.000 1.196 138 D CA 0.805 54.824 54.000 0.031 0.000 0.866 138 D CB 0.581 41.399 40.800 0.031 0.000 1.101 138 D HN 0.309 nan 8.370 nan 0.000 0.476 139 T N 1.354 115.926 114.554 0.030 0.000 2.450 139 T HA -0.270 4.080 4.350 0.000 0.000 0.250 139 T C 0.816 175.542 174.700 0.044 0.000 1.264 139 T CA 1.885 64.004 62.100 0.032 0.000 1.191 139 T CB -1.580 67.302 68.868 0.023 0.000 0.862 139 T HN 1.248 nan 8.240 nan 0.000 0.411 140 T N -1.646 112.930 114.554 0.038 0.000 0.541 140 T HA -0.093 4.257 4.350 0.000 0.000 0.774 140 T C -0.061 174.665 174.700 0.043 0.000 0.992 140 T CA 0.108 62.233 62.100 0.042 0.000 4.077 140 T CB -1.701 67.210 68.868 0.071 0.000 2.303 140 T HN 0.802 nan 8.240 nan 0.000 0.398 141 S N 1.389 117.108 115.700 0.032 0.000 2.598 141 S HA 0.641 5.112 4.470 0.000 0.000 0.267 141 S C 2.047 176.675 174.600 0.046 0.000 1.189 141 S CA -0.117 58.102 58.200 0.031 0.000 1.010 141 S CB 0.838 64.049 63.200 0.018 0.000 1.084 141 S HN 1.630 nan 8.310 nan 0.000 0.541 142 S N 0.210 115.934 115.700 0.039 0.000 2.428 142 S HA -0.033 4.437 4.470 0.000 0.000 0.230 142 S C 0.875 175.507 174.600 0.054 0.000 1.014 142 S CA 0.924 59.154 58.200 0.050 0.000 0.957 142 S CB -0.723 62.499 63.200 0.036 0.000 0.784 142 S HN 0.801 nan 8.310 nan 0.000 0.499 143 T N 0.638 115.209 114.554 0.028 0.000 2.767 143 T HA 0.674 5.024 4.350 0.000 0.000 0.284 143 T C -0.621 174.071 174.700 -0.014 0.000 0.973 143 T CA -0.746 61.359 62.100 0.009 0.000 0.996 143 T CB 1.350 70.212 68.868 -0.009 0.000 0.927 143 T HN 0.040 nan 8.240 nan 0.000 0.456 144 V N 4.465 124.352 119.914 -0.045 0.000 2.459 144 V HA 0.608 4.728 4.120 0.000 0.000 0.295 144 V C 0.889 176.854 176.094 -0.216 0.000 1.029 144 V CA -0.772 61.456 62.300 -0.120 0.000 0.874 144 V CB 1.811 33.526 31.823 -0.181 0.000 0.985 144 V HN 1.166 nan 8.190 nan 0.000 0.438 145 T N 5.476 119.918 114.554 -0.186 0.000 2.845 145 T HA 0.752 5.102 4.350 0.000 0.000 0.288 145 T C -0.649 173.880 174.700 -0.285 0.000 0.980 145 T CA -0.307 61.665 62.100 -0.214 0.000 1.071 145 T CB 0.569 69.367 68.868 -0.117 0.000 0.941 145 T HN 0.385 nan 8.240 nan 0.000 0.487 146 L N 2.500 123.505 121.223 -0.364 0.000 2.256 146 L HA 0.951 5.291 4.340 0.000 0.000 0.261 146 L C 0.722 177.474 176.870 -0.196 0.000 1.022 146 L CA -1.173 53.464 54.840 -0.339 0.000 0.828 146 L CB 2.228 43.985 42.059 -0.504 0.000 1.374 146 L HN 0.983 nan 8.230 nan 0.000 0.436 147 G N -1.091 107.732 108.800 0.037 0.000 2.663 147 G HA2 0.590 4.550 3.960 0.000 0.000 0.299 147 G HA3 0.590 4.550 3.960 0.000 0.000 0.299 147 G C -2.254 172.920 174.900 0.456 0.000 1.372 147 G CA -0.342 44.926 45.100 0.280 0.000 0.781 147 G HN 0.581 nan 8.290 nan 0.000 0.491 148 c N -0.377 118.466 118.600 0.405 0.000 2.608 148 c HA 0.621 5.191 4.570 0.000 0.000 0.325 148 c C -0.716 173.477 174.090 0.172 0.000 1.147 148 c CA -0.614 55.843 56.329 0.213 0.000 1.359 148 c CB 0.764 43.279 42.510 0.009 0.000 1.912 148 c HN 0.789 nan 8.230 nan 0.000 0.466 149 L N 4.964 126.280 121.223 0.155 0.000 2.264 149 L HA 0.721 5.061 4.340 0.000 0.000 0.289 149 L C -0.585 176.338 176.870 0.087 0.000 1.044 149 L CA 0.226 55.165 54.840 0.164 0.000 0.807 149 L CB 1.149 43.360 42.059 0.254 0.000 1.192 149 L HN 0.495 nan 8.230 nan 0.000 0.425 150 V N 6.015 125.986 119.914 0.096 0.000 2.313 150 V HA 0.468 4.588 4.120 0.000 0.000 0.278 150 V C -0.022 176.179 176.094 0.179 0.000 1.017 150 V CA -0.670 61.663 62.300 0.055 0.000 0.823 150 V CB 0.998 32.825 31.823 0.007 0.000 1.010 150 V HN 0.772 nan 8.190 nan 0.000 0.443 151 K N 3.175 123.646 120.400 0.119 0.000 2.259 151 K HA 0.672 4.992 4.320 0.000 0.000 0.249 151 K C 0.535 177.220 176.600 0.142 0.000 0.942 151 K CA -0.036 56.348 56.287 0.160 0.000 0.816 151 K CB 1.813 34.428 32.500 0.191 0.000 1.155 151 K HN 0.935 nan 8.250 nan 0.000 0.428 152 G N 3.561 112.419 108.800 0.096 0.000 2.342 152 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 152 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 152 G C -0.976 173.982 174.900 0.097 0.000 0.922 152 G CA 1.063 46.192 45.100 0.048 0.000 1.342 152 G HN 0.617 nan 8.290 nan 0.000 0.430 153 Y N -0.482 119.844 120.300 0.044 0.000 2.581 153 Y HA 0.889 5.439 4.550 0.000 0.000 0.345 153 Y C -0.829 175.188 175.900 0.195 0.000 1.036 153 Y CA -3.394 54.700 58.100 -0.010 0.000 1.042 153 Y CB 1.543 39.841 38.460 -0.270 0.000 1.289 153 Y HN 0.755 nan 8.280 nan 0.000 0.471 154 F N 3.394 123.505 119.950 0.268 0.000 2.669 154 F HA 0.650 5.177 4.527 0.000 0.000 0.315 154 F C -3.161 172.907 175.800 0.447 0.000 1.109 154 F CA -1.730 56.441 58.000 0.284 0.000 1.028 154 F CB 2.237 41.247 39.000 0.016 0.000 1.287 154 F HN 0.499 nan 8.300 nan 0.000 0.452 155 P HA 0.293 nan 4.420 nan 0.000 0.314 155 P C -1.007 176.388 177.300 0.158 0.000 1.306 155 P CA -0.289 62.329 63.100 -0.803 0.000 0.782 155 P CB 1.368 32.434 31.700 -1.058 0.000 1.337 156 E N 0.138 120.426 120.200 0.148 0.000 2.409 156 E HA 0.165 4.515 4.350 0.000 0.000 0.257 156 E C -1.715 174.940 176.600 0.093 0.000 1.150 156 E CA -0.689 55.820 56.400 0.182 0.000 0.942 156 E CB -0.322 29.336 29.700 -0.070 0.000 0.979 156 E HN 0.469 nan 8.360 nan 0.000 0.447 157 P HA 0.359 nan 4.420 nan 0.000 0.321 157 P C -1.012 176.309 177.300 0.036 0.000 1.277 157 P CA -0.539 62.601 63.100 0.067 0.000 0.839 157 P CB 1.337 33.037 31.700 -0.000 0.000 1.352 158 V N -4.860 114.984 119.914 -0.117 0.000 3.074 158 V HA 0.826 4.946 4.120 0.000 0.000 0.314 158 V C -0.663 175.351 176.094 -0.134 0.000 1.117 158 V CA -0.587 61.576 62.300 -0.228 0.000 1.014 158 V CB 1.407 32.869 31.823 -0.601 0.000 1.057 158 V HN 0.517 nan 8.190 nan 0.000 0.438 159 T N 1.747 116.224 114.554 -0.128 0.000 2.840 159 T HA 0.685 5.035 4.350 0.000 0.000 0.287 159 T C -0.763 173.862 174.700 -0.125 0.000 0.991 159 T CA -0.293 61.749 62.100 -0.097 0.000 0.964 159 T CB 1.375 70.199 68.868 -0.074 0.000 0.954 159 T HN 0.764 nan 8.240 nan 0.000 0.438 160 V N 4.215 124.063 119.914 -0.111 0.000 2.495 160 V HA 0.818 4.938 4.120 0.000 0.000 0.298 160 V C 0.247 176.245 176.094 -0.159 0.000 1.031 160 V CA -0.780 61.415 62.300 -0.174 0.000 0.871 160 V CB 1.831 33.569 31.823 -0.141 0.000 0.988 160 V HN 1.086 nan 8.190 nan 0.000 0.432 161 T N -0.021 114.373 114.554 -0.266 0.000 2.864 161 T HA 0.719 5.069 4.350 0.000 0.000 0.299 161 T C -1.549 172.965 174.700 -0.310 0.000 1.166 161 T CA -0.754 61.255 62.100 -0.150 0.000 1.007 161 T CB 1.798 70.625 68.868 -0.068 0.000 1.219 161 T HN 0.443 nan 8.240 nan 0.000 0.506 162 W N 0.536 121.824 121.300 -0.020 0.000 2.632 162 W HA 0.584 5.244 4.660 0.000 0.000 0.328 162 W C 0.145 176.661 176.519 -0.005 0.000 1.044 162 W CA -0.361 56.976 57.345 -0.013 0.000 1.225 162 W CB 0.849 30.297 29.460 -0.020 0.000 1.396 162 W HN 0.847 nan 8.180 nan 0.000 0.499 163 N N 1.597 120.417 118.700 0.199 0.000 2.716 163 N HA -0.245 4.495 4.740 0.000 0.000 0.250 163 N C 0.027 175.584 175.510 0.077 0.000 1.033 163 N CA 1.584 54.712 53.050 0.131 0.000 0.727 163 N CB -1.419 37.158 38.487 0.149 0.000 0.950 163 N HN 0.484 nan 8.380 nan 0.000 0.541 164 S N -2.285 113.438 115.700 0.039 0.000 3.550 164 S HA -0.117 4.353 4.470 0.000 0.000 0.372 164 S C 1.525 176.143 174.600 0.029 0.000 0.966 164 S CA 1.650 59.858 58.200 0.014 0.000 1.229 164 S CB -1.586 61.620 63.200 0.010 0.000 0.917 164 S HN 1.435 nan 8.310 nan 0.000 0.496 165 G N 0.212 109.042 108.800 0.050 0.000 2.304 165 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 165 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 165 G C 1.132 176.066 174.900 0.056 0.000 1.014 165 G CA 1.022 46.154 45.100 0.052 0.000 0.619 165 G HN 1.813 nan 8.290 nan 0.000 0.525 166 A N -0.610 122.244 122.820 0.056 0.000 1.986 166 A HA 0.276 4.596 4.320 0.000 0.000 0.220 166 A C 1.554 179.169 177.584 0.053 0.000 1.171 166 A CA 2.073 54.140 52.037 0.050 0.000 0.640 166 A CB -0.094 18.937 19.000 0.051 0.000 0.811 166 A HN 1.513 nan 8.150 nan 0.000 0.451 167 L N 0.404 121.674 121.223 0.079 0.000 2.445 167 L HA 0.438 4.779 4.340 0.000 0.000 0.252 167 L C 0.654 177.559 176.870 0.059 0.000 1.105 167 L CA 0.571 55.447 54.840 0.059 0.000 0.943 167 L CB 0.937 43.042 42.059 0.077 0.000 1.277 167 L HN 0.160 nan 8.230 nan 0.000 0.465 168 S N -0.158 115.556 115.700 0.024 0.000 2.575 168 S HA 0.118 4.588 4.470 0.000 0.000 0.237 168 S C 1.259 175.830 174.600 -0.049 0.000 0.975 168 S CA 0.033 58.239 58.200 0.010 0.000 0.960 168 S CB -0.293 62.916 63.200 0.015 0.000 0.822 168 S HN 0.715 nan 8.310 nan 0.000 0.472 169 S N 2.402 118.063 115.700 -0.065 0.000 2.216 169 S HA -0.168 4.302 4.470 0.000 0.000 0.307 169 S C 0.406 174.919 174.600 -0.145 0.000 1.377 169 S CA 0.990 59.136 58.200 -0.090 0.000 2.456 169 S CB -1.206 61.943 63.200 -0.085 0.000 0.574 169 S HN 0.450 nan 8.310 nan 0.000 0.352 170 D N 0.890 121.185 120.400 -0.176 0.000 2.435 170 D HA 0.460 5.100 4.640 0.000 0.000 0.230 170 D C -1.215 174.875 176.300 -0.351 0.000 1.215 170 D CA -0.105 53.746 54.000 -0.248 0.000 0.947 170 D CB -0.006 40.693 40.800 -0.167 0.000 1.048 170 D HN 0.339 nan 8.370 nan 0.000 0.512 171 V N 4.291 123.961 119.914 -0.406 0.000 2.540 171 V HA 0.401 4.521 4.120 0.000 0.000 0.302 171 V C -0.611 175.205 176.094 -0.464 0.000 1.035 171 V CA -0.805 61.283 62.300 -0.353 0.000 0.873 171 V CB 1.830 33.566 31.823 -0.145 0.000 0.992 171 V HN 0.514 nan 8.190 nan 0.000 0.428 172 H N 1.281 120.265 119.070 -0.143 0.000 2.906 172 H HA 0.515 5.071 4.556 0.000 0.000 0.324 172 H C -0.481 174.627 175.328 -0.367 0.000 0.973 172 H CA -0.375 55.482 56.048 -0.318 0.000 1.321 172 H CB 1.636 31.126 29.762 -0.454 0.000 1.535 172 H HN 0.593 nan 8.280 nan 0.000 0.518 173 T N 4.573 119.003 114.554 -0.208 0.000 2.770 173 T HA 0.261 4.612 4.350 0.000 0.000 0.297 173 T C -0.245 174.321 174.700 -0.224 0.000 0.997 173 T CA -0.609 61.441 62.100 -0.084 0.000 0.949 173 T CB -0.011 68.866 68.868 0.015 0.000 0.941 173 T HN 0.227 nan 8.240 nan 0.000 0.457 174 F N 4.878 124.888 119.950 0.101 0.000 2.389 174 F HA 0.361 4.888 4.527 0.000 0.000 0.337 174 F C -1.329 174.504 175.800 0.055 0.000 1.112 174 F CA -2.351 55.691 58.000 0.069 0.000 1.192 174 F CB 0.229 39.264 39.000 0.060 0.000 1.185 174 F HN 0.333 nan 8.300 nan 0.000 0.552 175 P HA 0.101 nan 4.420 nan 0.000 0.267 175 P C -0.657 176.707 177.300 0.107 0.000 1.200 175 P CA -0.247 62.914 63.100 0.102 0.000 0.772 175 P CB 0.615 32.360 31.700 0.076 0.000 0.855 176 A N 2.753 125.595 122.820 0.036 0.000 2.366 176 A HA 0.426 4.746 4.320 0.000 0.000 0.250 176 A C -0.105 177.508 177.584 0.049 0.000 1.099 176 A CA -0.135 51.915 52.037 0.022 0.000 0.794 176 A CB 0.154 19.054 19.000 -0.167 0.000 1.056 176 A HN 0.405 nan 8.150 nan 0.000 0.499 177 V N 0.699 120.690 119.914 0.127 0.000 2.808 177 V HA 0.273 4.393 4.120 0.000 0.000 0.308 177 V C -0.505 175.736 176.094 0.245 0.000 1.099 177 V CA -0.390 62.006 62.300 0.160 0.000 0.920 177 V CB 1.865 33.748 31.823 0.101 0.000 1.014 177 V HN 0.731 nan 8.190 nan 0.000 0.425 178 L N 4.331 125.688 121.223 0.224 0.000 2.334 178 L HA 0.428 4.768 4.340 0.000 0.000 0.286 178 L C 0.280 177.165 176.870 0.024 0.000 1.108 178 L CA 0.253 55.153 54.840 0.100 0.000 0.875 178 L CB 0.620 42.729 42.059 0.083 0.000 1.246 178 L HN 0.715 nan 8.230 nan 0.000 0.439 179 Q N 3.282 123.078 119.800 -0.007 0.000 2.400 179 Q HA 0.210 4.550 4.340 0.000 0.000 0.255 179 Q C -0.247 175.726 176.000 -0.045 0.000 1.008 179 Q CA -0.424 55.371 55.803 -0.013 0.000 0.841 179 Q CB 1.015 29.754 28.738 0.002 0.000 1.220 179 Q HN 0.653 nan 8.270 nan 0.000 0.474 180 S N 3.429 119.102 115.700 -0.045 0.000 3.484 180 S HA -0.216 4.254 4.470 0.000 0.000 0.384 180 S C 0.874 175.411 174.600 -0.104 0.000 0.932 180 S CA 0.767 58.931 58.200 -0.062 0.000 1.293 180 S CB -1.770 61.402 63.200 -0.048 0.000 0.919 180 S HN 1.345 nan 8.310 nan 0.000 0.540 181 G N -0.597 108.122 108.800 -0.134 0.000 2.196 181 G HA2 -0.315 3.645 3.960 0.000 0.000 0.268 181 G HA3 -0.315 3.645 3.960 0.000 0.000 0.268 181 G C -0.030 174.704 174.900 -0.275 0.000 0.975 181 G CA 0.777 45.749 45.100 -0.213 0.000 0.648 181 G HN 0.777 nan 8.290 nan 0.000 0.538 182 L N -1.007 120.081 121.223 -0.224 0.000 2.388 182 L HA 0.625 4.965 4.340 0.000 0.000 0.264 182 L C -0.264 176.437 176.870 -0.281 0.000 0.998 182 L CA -1.567 53.139 54.840 -0.223 0.000 0.817 182 L CB 1.558 43.545 42.059 -0.120 0.000 1.338 182 L HN -0.010 nan 8.230 nan 0.000 0.414 183 Y N 0.617 120.729 120.300 -0.313 0.000 2.299 183 Y HA 0.424 4.974 4.550 0.000 0.000 0.326 183 Y C 0.412 175.972 175.900 -0.567 0.000 1.164 183 Y CA -0.557 57.200 58.100 -0.573 0.000 1.234 183 Y CB 1.583 39.395 38.460 -1.081 0.000 1.219 183 Y HN 0.368 nan 8.280 nan 0.000 0.497 184 T N 5.421 119.963 114.554 -0.020 0.000 2.861 184 T HA 0.669 5.019 4.350 0.000 0.000 0.287 184 T C -1.283 173.530 174.700 0.188 0.000 1.003 184 T CA -0.642 61.519 62.100 0.101 0.000 0.977 184 T CB 1.079 69.999 68.868 0.087 0.000 0.996 184 T HN 0.453 nan 8.240 nan 0.000 0.448 185 L N 0.446 121.831 121.223 0.269 0.000 2.479 185 L HA 0.980 5.320 4.340 0.000 0.000 0.255 185 L C -0.817 176.180 176.870 0.211 0.000 1.026 185 L CA -0.475 54.509 54.840 0.239 0.000 0.842 185 L CB 1.788 44.008 42.059 0.268 0.000 1.444 185 L HN 0.496 nan 8.230 nan 0.000 0.409 186 T N 0.811 115.512 114.554 0.246 0.000 2.893 186 T HA 0.771 5.121 4.350 0.000 0.000 0.291 186 T C -1.263 173.706 174.700 0.449 0.000 1.028 186 T CA -0.364 61.903 62.100 0.278 0.000 0.995 186 T CB 1.398 70.352 68.868 0.143 0.000 1.051 186 T HN 0.906 nan 8.240 nan 0.000 0.470 187 S N 1.737 117.692 115.700 0.425 0.000 2.575 187 S HA 0.722 5.192 4.470 0.000 0.000 0.278 187 S C -0.740 174.181 174.600 0.534 0.000 1.139 187 S CA -0.633 57.862 58.200 0.493 0.000 0.954 187 S CB 0.980 64.447 63.200 0.445 0.000 1.054 187 S HN 0.844 nan 8.310 nan 0.000 0.483 188 S N 2.905 118.838 115.700 0.389 0.000 2.607 188 S HA 0.919 5.389 4.470 0.000 0.000 0.303 188 S C -0.646 173.774 174.600 -0.299 0.000 1.086 188 S CA -0.686 57.576 58.200 0.103 0.000 0.995 188 S CB 1.561 64.884 63.200 0.205 0.000 1.084 188 S HN 1.215 nan 8.310 nan 0.000 0.507 189 V N 0.166 119.693 119.914 -0.644 0.000 3.206 189 V HA 0.795 4.915 4.120 0.000 0.000 0.305 189 V C -1.164 174.625 176.094 -0.509 0.000 1.257 189 V CA -0.250 61.561 62.300 -0.815 0.000 1.057 189 V CB 2.191 33.029 31.823 -1.642 0.000 1.075 189 V HN 1.128 nan 8.190 nan 0.000 0.443 190 T N 2.501 116.828 114.554 -0.378 0.000 2.876 190 T HA 0.705 5.055 4.350 0.000 0.000 0.289 190 T C -1.237 173.344 174.700 -0.199 0.000 1.014 190 T CA -0.185 61.766 62.100 -0.247 0.000 0.986 190 T CB 1.361 70.136 68.868 -0.155 0.000 1.021 190 T HN 1.024 nan 8.240 nan 0.000 0.458 191 S N 2.105 117.714 115.700 -0.152 0.000 2.614 191 S HA 0.609 5.079 4.470 0.000 0.000 0.275 191 S C -0.703 173.908 174.600 0.019 0.000 1.161 191 S CA -0.613 57.553 58.200 -0.057 0.000 0.969 191 S CB 1.148 64.333 63.200 -0.025 0.000 1.059 191 S HN 0.588 nan 8.310 nan 0.000 0.482 192 S N 2.249 117.971 115.700 0.036 0.000 2.672 192 S HA 0.590 5.060 4.470 0.000 0.000 0.276 192 S C 0.331 174.989 174.600 0.097 0.000 1.207 192 S CA 0.257 58.492 58.200 0.059 0.000 1.002 192 S CB 1.152 64.372 63.200 0.033 0.000 0.998 192 S HN 1.897 nan 8.310 nan 0.000 0.542 193 T N -1.565 113.051 114.554 0.105 0.000 4.131 193 T HA -0.217 4.133 4.350 0.000 0.000 0.347 193 T C 0.625 175.443 174.700 0.196 0.000 0.755 193 T CA 1.266 63.428 62.100 0.105 0.000 1.936 193 T CB -2.588 66.323 68.868 0.073 0.000 1.861 193 T HN 0.843 nan 8.240 nan 0.000 0.863 194 W N 1.758 123.057 121.300 -0.001 0.000 2.104 194 W HA -0.179 4.481 4.660 0.000 0.000 0.318 194 W C -1.242 175.285 176.519 0.012 0.000 1.192 194 W CA 1.885 59.231 57.345 0.002 0.000 1.077 194 W CB -1.271 28.190 29.460 0.001 0.000 1.131 194 W HN 0.419 nan 8.180 nan 0.000 0.483 195 P HA -0.217 nan 4.420 nan 0.000 0.214 195 P C 1.705 178.756 177.300 -0.416 0.000 1.163 195 P CA 3.163 65.661 63.100 -1.003 0.000 0.889 195 P CB -0.560 30.631 31.700 -0.849 0.000 0.790 196 S N -2.079 113.505 115.700 -0.193 0.000 2.727 196 S HA -0.021 4.449 4.470 0.000 0.000 0.226 196 S C 1.761 176.344 174.600 -0.027 0.000 0.963 196 S CA 0.413 58.554 58.200 -0.100 0.000 0.950 196 S CB -0.476 62.686 63.200 -0.063 0.000 0.779 196 S HN 0.025 nan 8.310 nan 0.000 0.532 197 Q N 1.144 120.958 119.800 0.024 0.000 2.471 197 Q HA 0.284 4.624 4.340 0.000 0.000 0.241 197 Q C -0.338 175.727 176.000 0.109 0.000 0.886 197 Q CA 0.939 56.789 55.803 0.079 0.000 0.953 197 Q CB 0.437 29.243 28.738 0.114 0.000 1.108 197 Q HN 0.465 nan 8.270 nan 0.000 0.575 198 T N -0.885 113.777 114.554 0.180 0.000 0.679 198 T HA -0.009 4.341 4.350 0.000 0.000 0.761 198 T C -1.608 173.244 174.700 0.253 0.000 0.989 198 T CA 0.277 62.499 62.100 0.204 0.000 4.013 198 T CB -0.864 68.073 68.868 0.116 0.000 2.270 198 T HN 0.051 nan 8.240 nan 0.000 0.397 199 V N 4.904 125.017 119.914 0.332 0.000 2.638 199 V HA 0.835 4.955 4.120 0.000 0.000 0.306 199 V C 0.094 176.374 176.094 0.310 0.000 1.052 199 V CA -0.494 61.994 62.300 0.314 0.000 0.885 199 V CB 2.673 34.659 31.823 0.272 0.000 0.999 199 V HN 1.017 nan 8.190 nan 0.000 0.424 200 T N 3.101 117.823 114.554 0.280 0.000 2.916 200 T HA 0.420 4.770 4.350 0.000 0.000 0.298 200 T C -0.456 174.229 174.700 -0.024 0.000 1.031 200 T CA -0.487 61.696 62.100 0.137 0.000 0.993 200 T CB 1.392 70.302 68.868 0.069 0.000 1.045 200 T HN 0.982 nan 8.240 nan 0.000 0.454 201 c N 2.823 121.228 118.600 -0.326 0.000 2.366 201 c HA 0.766 5.336 4.570 0.000 0.000 0.345 201 c C -0.277 173.540 174.090 -0.454 0.000 1.209 201 c CA -0.949 54.868 56.329 -0.853 0.000 2.050 201 c CB 0.073 41.695 42.510 -1.481 0.000 2.359 201 c HN 0.795 nan 8.230 nan 0.000 0.527 202 N N 2.544 120.985 118.700 -0.432 0.000 2.479 202 N HA 0.520 5.260 4.740 0.000 0.000 0.261 202 N C -1.037 174.318 175.510 -0.258 0.000 0.979 202 N CA -0.186 52.712 53.050 -0.253 0.000 0.930 202 N CB 2.010 40.394 38.487 -0.172 0.000 1.172 202 N HN 0.660 nan 8.380 nan 0.000 0.499 203 V N 0.717 120.503 119.914 -0.213 0.000 2.667 203 V HA 0.891 5.011 4.120 0.000 0.000 0.308 203 V C -0.049 175.960 176.094 -0.141 0.000 1.048 203 V CA -0.803 61.379 62.300 -0.195 0.000 0.928 203 V CB 1.621 33.322 31.823 -0.205 0.000 1.004 203 V HN 0.781 nan 8.190 nan 0.000 0.444 204 A N 2.163 124.907 122.820 -0.126 0.000 2.488 204 A HA 0.690 5.011 4.320 0.000 0.000 0.298 204 A C -1.182 176.379 177.584 -0.039 0.000 1.044 204 A CA -0.495 51.498 52.037 -0.073 0.000 0.693 204 A CB 1.347 20.309 19.000 -0.064 0.000 1.272 204 A HN 0.994 nan 8.150 nan 0.000 0.402 205 H N 3.914 122.901 119.070 -0.137 0.000 2.800 205 H HA 0.353 4.909 4.556 0.000 0.000 0.322 205 H C -2.384 172.900 175.328 -0.073 0.000 0.979 205 H CA -2.103 53.864 56.048 -0.134 0.000 1.277 205 H CB 2.262 31.947 29.762 -0.127 0.000 1.484 205 H HN 0.375 nan 8.280 nan 0.000 0.512 206 P HA -0.029 nan 4.420 nan 0.000 0.217 206 P C 1.216 178.354 177.300 -0.270 0.000 1.154 206 P CA 1.141 64.139 63.100 -0.170 0.000 0.841 206 P CB 0.172 31.799 31.700 -0.121 0.000 0.788 207 A N -0.078 122.445 122.820 -0.495 0.000 2.285 207 A HA -0.104 4.216 4.320 0.000 0.000 0.214 207 A C 1.605 179.027 177.584 -0.271 0.000 1.188 207 A CA 1.931 53.729 52.037 -0.397 0.000 0.707 207 A CB -1.307 17.430 19.000 -0.438 0.000 0.771 207 A HN 0.359 nan 8.150 nan 0.000 0.488 208 S N -2.454 113.113 115.700 -0.222 0.000 2.904 208 S HA 0.208 4.678 4.470 0.000 0.000 0.260 208 S C 0.505 175.101 174.600 -0.007 0.000 1.000 208 S CA 0.846 59.033 58.200 -0.022 0.000 1.274 208 S CB -1.003 62.288 63.200 0.151 0.000 1.196 208 S HN 1.748 nan 8.310 nan 0.000 0.678 209 S N 0.209 115.883 115.700 -0.044 0.000 3.549 209 S HA -0.177 4.293 4.470 0.000 0.000 0.366 209 S C 0.054 174.651 174.600 -0.004 0.000 1.012 209 S CA 0.948 59.133 58.200 -0.026 0.000 1.141 209 S CB -2.887 60.300 63.200 -0.022 0.000 0.910 209 S HN 0.686 nan 8.310 nan 0.000 0.471 210 T N 2.596 117.160 114.554 0.016 0.000 2.799 210 T HA 0.571 4.921 4.350 0.000 0.000 0.286 210 T C 0.054 174.749 174.700 -0.008 0.000 0.973 210 T CA -0.665 61.446 62.100 0.019 0.000 1.035 210 T CB 1.175 70.075 68.868 0.054 0.000 0.932 210 T HN 0.665 nan 8.240 nan 0.000 0.469 211 K N 1.900 122.285 120.400 -0.025 0.000 2.690 211 K HA 0.619 4.939 4.320 0.000 0.000 0.243 211 K C -1.500 175.070 176.600 -0.051 0.000 0.982 211 K CA -0.839 55.423 56.287 -0.043 0.000 0.955 211 K CB 1.224 33.702 32.500 -0.037 0.000 1.185 211 K HN 0.250 nan 8.250 nan 0.000 0.467 212 V N 1.615 121.485 119.914 -0.074 0.000 2.581 212 V HA 0.319 4.439 4.120 0.000 0.000 0.303 212 V C -0.658 175.379 176.094 -0.095 0.000 1.041 212 V CA -0.758 61.495 62.300 -0.079 0.000 0.907 212 V CB 1.839 33.605 31.823 -0.095 0.000 0.994 212 V HN 0.707 nan 8.190 nan 0.000 0.442 213 D N 3.232 123.588 120.400 -0.073 0.000 2.432 213 D HA 0.257 4.897 4.640 0.000 0.000 0.265 213 D C -0.239 176.028 176.300 -0.055 0.000 1.160 213 D CA -0.477 53.479 54.000 -0.074 0.000 0.911 213 D CB 1.247 42.020 40.800 -0.045 0.000 1.052 213 D HN 0.217 nan 8.370 nan 0.000 0.508 214 K N 1.628 121.982 120.400 -0.077 0.000 2.276 214 K HA 0.189 4.509 4.320 0.000 0.000 0.285 214 K C 0.186 176.792 176.600 0.010 0.000 1.062 214 K CA -0.328 55.940 56.287 -0.032 0.000 0.918 214 K CB 1.676 34.150 32.500 -0.043 0.000 1.055 214 K HN 0.226 nan 8.250 nan 0.000 0.477 215 K N 2.051 122.485 120.400 0.057 0.000 2.144 215 K HA 0.311 4.631 4.320 0.000 0.000 0.270 215 K C -0.381 176.319 176.600 0.166 0.000 1.005 215 K CA -0.628 55.727 56.287 0.112 0.000 0.932 215 K CB 0.963 33.524 32.500 0.102 0.000 1.021 215 K HN 0.187 nan 8.250 nan 0.000 0.462 216 V N 0.000 120.065 119.914 0.251 0.000 2.409 216 V HA 0.000 4.120 4.120 0.000 0.000 0.244 216 V CA 0.000 62.486 62.300 0.310 0.000 1.235 216 V CB 0.000 31.983 31.823 0.266 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556