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 2qf0_1_C DATA FIRST_RESID 41 DATA SEQUENCE DETPASYNLA VRRAAPAVVN VYNRGLNTXX XXQLEIRTLG SGVIXDQRGY DATA SEQUENCE IITNKHVIND ADQIIVALQD GRVFEALLVG SDSLTDLAVL KINATGGLPT DATA SEQUENCE IPINARRVPH IGDVVLAIGN PYNLGQTITQ GIISATGRIG LNPTGRQNFL DATA SEQUENCE QTDASINHGN SGGALVNSLG ELXGINTLSF DKSXXGETPE GIGFAIPFQL DATA SEQUENCE ATKIXDKLIR DG 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 41 D HA 0.000 nan 4.640 nan 0.000 0.175 41 D C 0.000 176.294 176.300 -0.010 0.000 2.045 41 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 41 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 42 E N 0.987 121.180 120.200 -0.011 0.000 2.383 42 E HA 0.493 4.843 4.350 0.000 0.000 0.264 42 E C -0.137 176.453 176.600 -0.018 0.000 1.050 42 E CA 0.082 56.473 56.400 -0.015 0.000 0.896 42 E CB 0.679 30.371 29.700 -0.014 0.000 0.982 42 E HN 0.300 nan 8.360 nan 0.000 0.424 43 T N 0.064 114.604 114.554 -0.023 0.000 2.856 43 T HA 0.662 5.012 4.350 0.000 0.000 0.283 43 T C -2.181 172.497 174.700 -0.038 0.000 1.008 43 T CA -2.043 60.040 62.100 -0.028 0.000 0.997 43 T CB 1.000 69.850 68.868 -0.030 0.000 0.992 43 T HN 0.102 nan 8.240 nan 0.000 0.454 44 P HA 0.466 nan 4.420 nan 0.000 0.269 44 P C -0.359 176.893 177.300 -0.081 0.000 1.209 44 P CA -0.540 62.529 63.100 -0.052 0.000 0.776 44 P CB 0.088 31.761 31.700 -0.044 0.000 0.876 45 A N 1.659 124.420 122.820 -0.097 0.000 2.511 45 A HA 0.463 4.783 4.320 0.000 0.000 0.242 45 A C 0.426 177.874 177.584 -0.228 0.000 1.069 45 A CA 0.458 52.398 52.037 -0.162 0.000 0.763 45 A CB -0.275 18.636 19.000 -0.149 0.000 1.001 45 A HN 0.510 nan 8.150 nan 0.000 0.498 46 S N 0.753 116.245 115.700 -0.346 0.000 2.547 46 S HA 0.564 5.034 4.470 0.000 0.000 0.270 46 S C -1.025 173.271 174.600 -0.508 0.000 1.150 46 S CA -0.483 57.504 58.200 -0.354 0.000 0.850 46 S CB 0.634 63.743 63.200 -0.152 0.000 1.118 46 S HN 0.562 nan 8.310 nan 0.000 0.461 47 Y N 2.520 122.820 120.300 0.000 0.000 2.720 47 Y HA 0.379 4.929 4.550 -0.000 0.000 0.268 47 Y C 1.950 177.850 175.900 -0.000 0.000 1.142 47 Y CA -0.429 57.671 58.100 -0.000 0.000 1.193 47 Y CB 0.249 38.709 38.460 -0.001 0.000 1.176 47 Y HN 0.730 nan 8.280 nan 0.000 0.542 48 N N 0.737 119.472 118.700 0.058 0.000 2.223 48 N HA -0.171 4.569 4.740 0.000 0.000 0.185 48 N C 1.884 177.421 175.510 0.045 0.000 1.016 48 N CA 0.901 53.979 53.050 0.046 0.000 0.863 48 N CB 0.099 38.594 38.487 0.013 0.000 0.983 48 N HN 0.434 nan 8.380 nan 0.000 0.429 49 L N 1.603 122.851 121.223 0.042 0.000 2.017 49 L HA -0.064 4.276 4.340 0.000 0.000 0.208 49 L C 2.393 179.289 176.870 0.044 0.000 1.073 49 L CA 1.897 56.759 54.840 0.036 0.000 0.745 49 L CB -0.948 41.130 42.059 0.031 0.000 0.894 49 L HN 0.168 nan 8.230 nan 0.000 0.432 50 A N -1.436 121.426 122.820 0.070 0.000 1.969 50 A HA -0.109 4.211 4.320 0.000 0.000 0.218 50 A C 2.231 179.838 177.584 0.039 0.000 1.169 50 A CA 1.771 53.840 52.037 0.053 0.000 0.635 50 A CB -0.952 18.088 19.000 0.068 0.000 0.810 50 A HN 0.315 nan 8.150 nan 0.000 0.445 51 V N -0.202 119.742 119.914 0.052 0.000 2.270 51 V HA -0.258 3.862 4.120 0.000 0.000 0.245 51 V C 2.571 178.681 176.094 0.027 0.000 1.043 51 V CA 2.248 64.571 62.300 0.038 0.000 1.014 51 V CB -0.818 31.033 31.823 0.046 0.000 0.645 51 V HN 0.524 nan 8.190 nan 0.000 0.447 52 R N -0.388 120.128 120.500 0.027 0.000 2.139 52 R HA -0.152 4.188 4.340 0.000 0.000 0.243 52 R C 2.503 178.812 176.300 0.016 0.000 1.145 52 R CA 1.618 57.730 56.100 0.020 0.000 0.976 52 R CB -0.260 30.050 30.300 0.018 0.000 0.866 52 R HN 0.492 nan 8.270 nan 0.000 0.449 53 R N -1.130 119.379 120.500 0.014 0.000 2.127 53 R HA 0.070 4.410 4.340 0.000 0.000 0.217 53 R C 1.861 178.163 176.300 0.003 0.000 1.074 53 R CA 1.138 57.242 56.100 0.008 0.000 0.991 53 R CB 0.167 30.469 30.300 0.004 0.000 0.895 53 R HN 0.168 nan 8.270 nan 0.000 0.450 54 A N 0.323 123.145 122.820 0.004 0.000 2.013 54 A HA 0.306 4.626 4.320 0.000 0.000 0.204 54 A C 2.121 179.708 177.584 0.005 0.000 1.262 54 A CA 0.518 52.554 52.037 -0.002 0.000 0.800 54 A CB -0.110 18.883 19.000 -0.012 0.000 0.909 54 A HN 0.236 nan 8.150 nan 0.000 0.472 55 A N 1.041 123.868 122.820 0.011 0.000 1.948 55 A HA -0.059 4.261 4.320 0.000 0.000 0.220 55 A C -0.013 177.582 177.584 0.020 0.000 1.177 55 A CA 2.079 54.125 52.037 0.015 0.000 0.636 55 A CB -1.712 17.299 19.000 0.019 0.000 0.815 55 A HN 0.414 nan 8.150 nan 0.000 0.449 56 P HA -0.090 nan 4.420 nan 0.000 0.221 56 P C 1.259 178.577 177.300 0.029 0.000 1.145 56 P CA 1.664 64.780 63.100 0.027 0.000 0.795 56 P CB -0.004 31.710 31.700 0.025 0.000 0.775 57 A N -1.463 121.370 122.820 0.022 0.000 2.238 57 A HA 0.121 4.441 4.320 0.000 0.000 0.210 57 A C 0.800 178.397 177.584 0.022 0.000 1.179 57 A CA 0.281 52.331 52.037 0.021 0.000 0.827 57 A CB -0.322 18.685 19.000 0.013 0.000 0.856 57 A HN -0.002 nan 8.150 nan 0.000 0.488 58 V N 1.567 121.493 119.914 0.020 0.000 2.432 58 V HA 0.429 4.549 4.120 0.000 0.000 0.275 58 V C 0.164 176.272 176.094 0.023 0.000 1.043 58 V CA -0.339 61.971 62.300 0.016 0.000 0.925 58 V CB 0.993 32.821 31.823 0.009 0.000 0.985 58 V HN 0.370 nan 8.190 nan 0.000 0.466 59 V N 2.368 122.294 119.914 0.020 0.000 2.960 59 V HA 0.701 4.821 4.120 0.000 0.000 0.315 59 V C -0.353 175.738 176.094 -0.005 0.000 1.087 59 V CA -1.102 61.216 62.300 0.030 0.000 0.982 59 V CB 2.268 34.125 31.823 0.057 0.000 1.039 59 V HN 0.721 nan 8.190 nan 0.000 0.437 60 N N 1.838 120.538 118.700 0.001 0.000 2.458 60 N HA 0.484 5.224 4.740 0.000 0.000 0.270 60 N C -0.655 174.750 175.510 -0.174 0.000 1.102 60 N CA -0.165 52.815 53.050 -0.117 0.000 0.967 60 N CB 1.577 40.028 38.487 -0.060 0.000 1.078 60 N HN 0.663 nan 8.380 nan 0.000 0.471 61 V N 3.617 123.351 119.914 -0.300 0.000 2.384 61 V HA 0.305 4.425 4.120 0.000 0.000 0.287 61 V C -0.812 175.060 176.094 -0.369 0.000 1.020 61 V CA -0.671 61.505 62.300 -0.206 0.000 0.850 61 V CB 0.013 31.768 31.823 -0.115 0.000 0.987 61 V HN 0.463 nan 8.190 nan 0.000 0.436 62 Y N 3.295 123.598 120.300 0.005 0.000 2.331 62 Y HA 0.442 4.992 4.550 0.000 0.000 0.338 62 Y C 0.517 176.417 175.900 0.000 0.000 0.992 62 Y CA -0.676 57.426 58.100 0.002 0.000 1.121 62 Y CB 1.237 39.700 38.460 0.006 0.000 1.184 62 Y HN 0.579 nan 8.280 nan 0.000 0.469 63 N N 4.198 122.966 118.700 0.113 0.000 2.426 63 N HA 0.348 5.088 4.740 0.000 0.000 0.275 63 N C -1.033 174.526 175.510 0.081 0.000 1.019 63 N CA -0.445 52.646 53.050 0.068 0.000 0.941 63 N CB 0.642 39.144 38.487 0.025 0.000 1.123 63 N HN 0.723 nan 8.380 nan 0.000 0.486 64 R N 1.731 122.270 120.500 0.064 0.000 2.686 64 R HA 0.625 4.965 4.340 0.000 0.000 0.286 64 R C -0.016 176.304 176.300 0.033 0.000 0.969 64 R CA -1.033 55.097 56.100 0.050 0.000 0.898 64 R CB 1.930 32.256 30.300 0.044 0.000 1.183 64 R HN 0.598 nan 8.270 nan 0.000 0.456 65 G N 0.720 109.537 108.800 0.027 0.000 2.788 65 G HA2 0.373 4.333 3.960 0.000 0.000 0.293 65 G HA3 0.373 4.333 3.960 0.000 0.000 0.293 65 G C 0.916 175.826 174.900 0.016 0.000 1.305 65 G CA -0.847 44.265 45.100 0.021 0.000 1.005 65 G HN 0.469 nan 8.290 nan 0.000 0.496 66 L N -0.190 121.041 121.223 0.013 0.000 2.021 66 L HA -0.219 4.121 4.340 0.000 0.000 0.215 66 L C 2.205 179.081 176.870 0.009 0.000 1.074 66 L CA 2.316 57.162 54.840 0.010 0.000 0.760 66 L CB -0.565 41.500 42.059 0.010 0.000 0.889 66 L HN 0.862 nan 8.230 nan 0.000 0.433 67 N N -2.068 116.638 118.700 0.010 0.000 2.405 67 N HA -0.277 4.463 4.740 0.000 0.000 0.218 67 N C 0.776 176.291 175.510 0.008 0.000 0.237 67 N CA 1.906 54.962 53.050 0.010 0.000 4.183 67 N CB -1.293 37.199 38.487 0.008 0.000 0.836 67 N HN 0.365 nan 8.380 nan 0.000 0.223 74 L N 1.935 123.157 121.223 -0.001 0.000 2.453 74 L HA 0.471 4.811 4.340 0.000 0.000 0.261 74 L C 0.165 177.036 176.870 0.002 0.000 1.179 74 L CA 0.061 54.903 54.840 0.003 0.000 0.813 74 L CB 0.814 42.875 42.059 0.004 0.000 1.110 74 L HN 0.152 nan 8.230 nan 0.000 0.466 75 E N 0.942 121.148 120.200 0.009 0.000 2.446 75 E HA 0.452 4.802 4.350 0.000 0.000 0.276 75 E C -1.236 175.381 176.600 0.029 0.000 0.969 75 E CA -0.940 55.467 56.400 0.013 0.000 0.800 75 E CB 2.494 32.203 29.700 0.014 0.000 1.341 75 E HN 0.364 nan 8.360 nan 0.000 0.460 76 I N 2.299 122.894 120.570 0.041 0.000 2.452 76 I HA 0.096 4.266 4.170 0.000 0.000 0.287 76 I C 1.366 177.521 176.117 0.064 0.000 1.079 76 I CA 0.359 61.706 61.300 0.078 0.000 1.387 76 I CB 0.299 38.371 38.000 0.121 0.000 1.404 76 I HN 0.371 nan 8.210 nan 0.000 0.522 77 R N 3.026 123.561 120.500 0.058 0.000 2.164 77 R HA 0.203 4.543 4.340 0.000 0.000 0.198 77 R C 0.006 176.325 176.300 0.033 0.000 1.028 77 R CA 0.607 56.731 56.100 0.039 0.000 1.083 77 R CB 0.437 30.755 30.300 0.030 0.000 1.026 77 R HN 0.553 nan 8.270 nan 0.000 0.514 78 T N 0.940 115.513 114.554 0.032 0.000 2.900 78 T HA 0.505 4.855 4.350 0.000 0.000 0.295 78 T C -1.285 173.411 174.700 -0.007 0.000 1.044 78 T CA -0.549 61.554 62.100 0.006 0.000 0.995 78 T CB 2.573 71.436 68.868 -0.008 0.000 1.072 78 T HN -0.027 nan 8.240 nan 0.000 0.473 79 L N 1.241 122.435 121.223 -0.048 0.000 2.370 79 L HA 0.919 5.260 4.340 0.000 0.000 0.266 79 L C -0.043 176.730 176.870 -0.161 0.000 1.002 79 L CA -0.080 54.684 54.840 -0.126 0.000 0.818 79 L CB 1.746 43.753 42.059 -0.088 0.000 1.325 79 L HN 0.899 nan 8.230 nan 0.000 0.418 80 G N 1.033 109.689 108.800 -0.239 0.000 2.570 80 G HA2 0.563 4.523 3.960 0.000 0.000 0.310 80 G HA3 0.563 4.523 3.960 0.000 0.000 0.310 80 G C -1.866 172.919 174.900 -0.192 0.000 1.266 80 G CA -0.386 44.602 45.100 -0.186 0.000 0.825 80 G HN 0.598 nan 8.290 nan 0.000 0.483 81 S N -1.939 113.685 115.700 -0.127 0.000 2.671 81 S HA 0.938 5.408 4.470 0.000 0.000 0.299 81 S C -0.133 174.430 174.600 -0.062 0.000 1.116 81 S CA -0.030 58.116 58.200 -0.091 0.000 0.912 81 S CB 1.921 65.086 63.200 -0.058 0.000 1.130 81 S HN 1.634 nan 8.310 nan 0.000 0.501 82 G N -0.148 108.631 108.800 -0.034 0.000 2.677 82 G HA2 0.592 4.552 3.960 0.000 0.000 0.291 82 G HA3 0.592 4.552 3.960 0.000 0.000 0.291 82 G C -2.033 172.870 174.900 0.005 0.000 1.435 82 G CA -0.466 44.627 45.100 -0.012 0.000 0.826 82 G HN 0.626 nan 8.290 nan 0.000 0.491 83 V N 1.548 121.472 119.914 0.017 0.000 2.487 83 V HA 0.450 4.570 4.120 0.000 0.000 0.298 83 V C 0.448 176.559 176.094 0.029 0.000 1.028 83 V CA -0.600 61.713 62.300 0.022 0.000 0.860 83 V CB 1.151 32.989 31.823 0.025 0.000 0.991 83 V HN 0.692 nan 8.190 nan 0.000 0.427 87 Q N 0.729 120.555 119.800 0.043 0.000 2.181 87 Q HA -0.085 4.255 4.340 0.000 0.000 0.205 87 Q C 1.425 177.422 176.000 -0.004 0.000 0.980 87 Q CA 1.295 57.106 55.803 0.014 0.000 0.862 87 Q CB -0.105 28.641 28.738 0.015 0.000 0.905 87 Q HN 0.463 nan 8.270 nan 0.000 0.429 88 R N -0.756 119.769 120.500 0.041 0.000 2.328 88 R HA -0.000 4.340 4.340 0.000 0.000 0.207 88 R C 1.110 177.299 176.300 -0.185 0.000 1.056 88 R CA 0.651 56.749 56.100 -0.003 0.000 1.016 88 R CB 0.044 30.443 30.300 0.165 0.000 0.872 88 R HN 0.372 nan 8.270 nan 0.000 0.471 89 G N -0.435 108.265 108.800 -0.167 0.000 2.134 89 G HA2 -0.267 3.693 3.960 0.000 0.000 0.209 89 G HA3 -0.267 3.693 3.960 0.000 0.000 0.209 89 G C -0.404 174.294 174.900 -0.337 0.000 0.993 89 G CA -0.626 44.304 45.100 -0.284 0.000 0.669 89 G HN 0.269 nan 8.290 nan 0.000 0.519 90 Y N 0.008 120.279 120.300 -0.049 0.000 2.335 90 Y HA 0.652 5.202 4.550 0.000 0.000 0.331 90 Y C 1.105 176.991 175.900 -0.024 0.000 1.094 90 Y CA -0.336 57.745 58.100 -0.032 0.000 1.253 90 Y CB 0.827 39.275 38.460 -0.020 0.000 1.203 90 Y HN 0.142 nan 8.280 nan 0.000 0.508 91 I N 4.793 125.427 120.570 0.105 0.000 2.545 91 I HA 0.373 4.543 4.170 0.000 0.000 0.292 91 I C -0.606 175.552 176.117 0.068 0.000 1.040 91 I CA -0.672 60.666 61.300 0.062 0.000 1.068 91 I CB 1.844 39.856 38.000 0.020 0.000 1.251 91 I HN 0.445 nan 8.210 nan 0.000 0.424 92 I N 4.043 124.646 120.570 0.055 0.000 2.488 92 I HA 0.523 4.693 4.170 0.000 0.000 0.299 92 I C 0.224 176.357 176.117 0.026 0.000 0.984 92 I CA -0.037 61.291 61.300 0.046 0.000 1.250 92 I CB 2.007 40.037 38.000 0.050 0.000 1.389 92 I HN 0.585 nan 8.210 nan 0.000 0.488 93 T N 3.526 118.089 114.554 0.016 0.000 2.693 93 T HA 0.266 4.616 4.350 0.000 0.000 0.304 93 T C -1.178 173.511 174.700 -0.017 0.000 1.471 93 T CA -0.719 61.374 62.100 -0.011 0.000 0.993 93 T CB 1.211 70.058 68.868 -0.036 0.000 1.554 93 T HN 0.654 nan 8.240 nan 0.000 0.496 94 N N 1.188 119.845 118.700 -0.071 0.000 2.530 94 N HA 0.279 5.019 4.740 0.000 0.000 0.277 94 N C 1.057 176.499 175.510 -0.113 0.000 1.168 94 N CA -0.539 52.464 53.050 -0.078 0.000 0.979 94 N CB 1.175 39.548 38.487 -0.189 0.000 1.141 94 N HN 0.531 nan 8.380 nan 0.000 0.459 95 K N 1.231 121.636 120.400 0.008 0.000 2.057 95 K HA -0.171 4.149 4.320 0.000 0.000 0.206 95 K C 1.776 178.382 176.600 0.009 0.000 1.050 95 K CA 1.158 57.458 56.287 0.023 0.000 0.935 95 K CB -0.054 32.488 32.500 0.070 0.000 0.715 95 K HN 0.682 nan 8.250 nan 0.000 0.439 96 H N -0.590 118.489 119.070 0.014 0.000 2.545 96 H HA -0.026 4.530 4.556 0.000 0.000 0.282 96 H C 1.620 176.948 175.328 -0.000 0.000 1.020 96 H CA 0.879 56.931 56.048 0.007 0.000 1.243 96 H CB -0.298 29.468 29.762 0.008 0.000 1.377 96 H HN 0.037 nan 8.280 nan 0.000 0.581 97 V N 1.695 121.352 119.914 -0.429 0.000 2.649 97 V HA -0.144 3.976 4.120 0.000 0.000 0.248 97 V C 2.068 178.089 176.094 -0.121 0.000 1.054 97 V CA 1.463 63.588 62.300 -0.291 0.000 1.073 97 V CB -0.304 31.333 31.823 -0.310 0.000 0.699 97 V HN 0.473 nan 8.190 nan 0.000 0.463 98 I N -2.852 117.667 120.570 -0.085 0.000 4.025 98 I HA 0.343 4.513 4.170 0.000 0.000 0.336 98 I C 0.389 176.502 176.117 -0.006 0.000 1.390 98 I CA -0.825 60.456 61.300 -0.032 0.000 1.099 98 I CB -0.868 37.119 38.000 -0.023 0.000 1.049 98 I HN -0.032 nan 8.210 nan 0.000 0.394 99 N N 2.941 121.642 118.700 0.002 0.000 2.454 99 N HA -0.022 4.718 4.740 0.000 0.000 0.260 99 N C -0.246 175.275 175.510 0.017 0.000 1.218 99 N CA 0.687 53.747 53.050 0.018 0.000 0.904 99 N CB 0.137 38.644 38.487 0.034 0.000 1.065 99 N HN 0.243 nan 8.380 nan 0.000 0.462 100 D N -0.829 119.582 120.400 0.017 0.000 2.699 100 D HA -0.184 4.456 4.640 0.000 0.000 0.239 100 D C -0.609 175.702 176.300 0.017 0.000 1.136 100 D CA 0.830 54.840 54.000 0.017 0.000 0.668 100 D CB -0.956 39.854 40.800 0.017 0.000 1.060 100 D HN 0.600 nan 8.370 nan 0.000 0.429 101 A N 0.080 122.910 122.820 0.017 0.000 2.303 101 A HA 0.513 4.833 4.320 0.000 0.000 0.317 101 A C 0.899 178.495 177.584 0.020 0.000 1.149 101 A CA -0.618 51.431 52.037 0.020 0.000 0.822 101 A CB 0.999 20.013 19.000 0.022 0.000 1.131 101 A HN 0.097 nan 8.150 nan 0.000 0.493 102 D N -0.310 120.103 120.400 0.021 0.000 2.366 102 D HA 0.070 4.710 4.640 0.000 0.000 0.205 102 D C 0.170 176.483 176.300 0.021 0.000 1.022 102 D CA 0.867 54.878 54.000 0.019 0.000 0.868 102 D CB 0.639 41.449 40.800 0.016 0.000 0.953 102 D HN 0.637 nan 8.370 nan 0.000 0.514 103 Q N 0.742 120.558 119.800 0.027 0.000 2.313 103 Q HA 0.333 4.673 4.340 0.000 0.000 0.260 103 Q C -1.841 174.186 176.000 0.045 0.000 0.972 103 Q CA -0.341 55.481 55.803 0.032 0.000 0.886 103 Q CB 1.824 30.579 28.738 0.027 0.000 1.373 103 Q HN -0.042 nan 8.270 nan 0.000 0.416 104 I N 5.124 125.723 120.570 0.048 0.000 2.339 104 I HA 0.436 4.606 4.170 0.000 0.000 0.290 104 I C -0.241 175.927 176.117 0.086 0.000 0.994 104 I CA -0.647 60.691 61.300 0.063 0.000 1.191 104 I CB 1.249 39.275 38.000 0.044 0.000 1.343 104 I HN 0.517 nan 8.210 nan 0.000 0.458 105 I N 6.539 127.187 120.570 0.129 0.000 2.441 105 I HA 0.436 4.606 4.170 0.000 0.000 0.295 105 I C -0.582 175.664 176.117 0.214 0.000 0.994 105 I CA -0.879 60.515 61.300 0.156 0.000 1.144 105 I CB 2.312 40.387 38.000 0.126 0.000 1.314 105 I HN 0.198 nan 8.210 nan 0.000 0.445 106 V N 5.287 125.319 119.914 0.197 0.000 2.487 106 V HA 0.639 4.759 4.120 0.000 0.000 0.298 106 V C -0.108 176.116 176.094 0.217 0.000 1.028 106 V CA -0.475 61.945 62.300 0.200 0.000 0.860 106 V CB 1.675 33.603 31.823 0.174 0.000 0.991 106 V HN 0.817 nan 8.190 nan 0.000 0.427 107 A N 5.920 128.867 122.820 0.212 0.000 2.304 107 A HA 0.876 5.196 4.320 0.000 0.000 0.314 107 A C -1.015 176.651 177.584 0.137 0.000 1.187 107 A CA -0.437 51.699 52.037 0.165 0.000 0.810 107 A CB 0.840 19.968 19.000 0.213 0.000 1.183 107 A HN 0.656 nan 8.150 nan 0.000 0.487 108 L N 1.324 122.620 121.223 0.122 0.000 2.399 108 L HA 0.338 4.678 4.340 0.000 0.000 0.265 108 L C 1.531 178.444 176.870 0.072 0.000 1.089 108 L CA -0.087 54.819 54.840 0.108 0.000 0.802 108 L CB 0.691 42.837 42.059 0.145 0.000 1.180 108 L HN 0.722 nan 8.230 nan 0.000 0.454 109 Q N 0.727 120.564 119.800 0.061 0.000 2.224 109 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 109 Q C 1.165 177.188 176.000 0.038 0.000 0.970 109 Q CA 1.271 57.102 55.803 0.046 0.000 0.865 109 Q CB -0.416 28.346 28.738 0.040 0.000 0.922 109 Q HN 0.836 nan 8.270 nan 0.000 0.445 110 D N -1.285 119.140 120.400 0.042 0.000 2.371 110 D HA 0.046 4.686 4.640 0.000 0.000 0.221 110 D C 1.157 177.467 176.300 0.016 0.000 0.986 110 D CA 1.025 55.044 54.000 0.031 0.000 0.899 110 D CB -0.056 40.768 40.800 0.040 0.000 0.902 110 D HN 0.276 nan 8.370 nan 0.000 0.530 111 G N -0.521 108.285 108.800 0.011 0.000 2.255 111 G HA2 -0.242 3.718 3.960 0.000 0.000 0.196 111 G HA3 -0.242 3.718 3.960 0.000 0.000 0.196 111 G C 0.255 175.118 174.900 -0.063 0.000 0.998 111 G CA -0.383 44.707 45.100 -0.017 0.000 0.656 111 G HN 0.358 nan 8.290 nan 0.000 0.490 112 R N 0.047 120.506 120.500 -0.069 0.000 2.539 112 R HA 0.572 4.912 4.340 0.000 0.000 0.275 112 R C -0.372 175.749 176.300 -0.298 0.000 1.077 112 R CA -0.046 55.913 56.100 -0.235 0.000 1.097 112 R CB 1.562 31.749 30.300 -0.189 0.000 1.018 112 R HN 0.102 nan 8.270 nan 0.000 0.483 113 V N 3.841 123.434 119.914 -0.535 0.000 2.709 113 V HA 0.528 4.649 4.120 0.000 0.000 0.308 113 V C -0.897 174.846 176.094 -0.586 0.000 1.062 113 V CA -0.717 61.377 62.300 -0.344 0.000 0.901 113 V CB 1.545 33.255 31.823 -0.188 0.000 1.003 113 V HN 0.554 nan 8.190 nan 0.000 0.425 114 F N 0.971 120.928 119.950 0.012 0.000 2.599 114 F HA 0.529 5.056 4.527 -0.000 0.000 0.311 114 F C 0.097 175.901 175.800 0.007 0.000 1.076 114 F CA -0.758 57.244 58.000 0.002 0.000 0.937 114 F CB 1.936 40.933 39.000 -0.006 0.000 1.282 114 F HN 0.481 nan 8.300 nan 0.000 0.460 115 E N 1.400 121.723 120.200 0.205 0.000 2.283 115 E HA 0.675 5.025 4.350 0.000 0.000 0.278 115 E C -1.183 175.478 176.600 0.102 0.000 1.027 115 E CA -0.523 55.945 56.400 0.114 0.000 0.843 115 E CB 1.199 30.942 29.700 0.073 0.000 1.062 115 E HN 0.711 nan 8.360 nan 0.000 0.401 116 A N 4.899 127.761 122.820 0.071 0.000 2.340 116 A HA 0.558 4.878 4.320 0.000 0.000 0.331 116 A C -0.939 176.655 177.584 0.016 0.000 1.140 116 A CA -0.744 51.312 52.037 0.032 0.000 0.801 116 A CB 0.783 19.804 19.000 0.034 0.000 1.234 116 A HN 0.670 nan 8.150 nan 0.000 0.469 117 L N 2.590 123.809 121.223 -0.007 0.000 2.295 117 L HA 0.348 4.688 4.340 0.000 0.000 0.285 117 L C -0.112 176.763 176.870 0.009 0.000 1.035 117 L CA -0.809 54.031 54.840 -0.000 0.000 0.806 117 L CB 1.468 43.521 42.059 -0.011 0.000 1.214 117 L HN 0.599 nan 8.230 nan 0.000 0.426 118 L N 4.478 125.712 121.223 0.018 0.000 2.385 118 L HA 0.101 4.441 4.340 0.000 0.000 0.281 118 L C 0.681 177.573 176.870 0.036 0.000 1.106 118 L CA 0.416 55.271 54.840 0.026 0.000 0.856 118 L CB 1.459 43.532 42.059 0.022 0.000 1.186 118 L HN 0.519 nan 8.230 nan 0.000 0.453 119 V N 5.246 125.194 119.914 0.056 0.000 2.788 119 V HA 0.288 4.408 4.120 0.000 0.000 0.251 119 V C 1.116 177.243 176.094 0.055 0.000 1.068 119 V CA 0.991 63.337 62.300 0.078 0.000 1.090 119 V CB -0.231 31.685 31.823 0.154 0.000 0.710 119 V HN 1.012 nan 8.190 nan 0.000 0.467 120 G N -0.549 108.277 108.800 0.044 0.000 2.358 120 G HA2 0.443 4.403 3.960 0.000 0.000 0.303 120 G HA3 0.443 4.403 3.960 0.000 0.000 0.303 120 G C -0.883 174.032 174.900 0.025 0.000 1.537 120 G CA 0.060 45.178 45.100 0.029 0.000 0.928 120 G HN 0.462 nan 8.290 nan 0.000 0.656 121 S N -0.964 114.748 115.700 0.019 0.000 2.697 121 S HA 0.869 5.339 4.470 0.000 0.000 0.289 121 S C -1.545 173.063 174.600 0.014 0.000 1.149 121 S CA -0.512 57.699 58.200 0.019 0.000 0.850 121 S CB 2.764 65.976 63.200 0.021 0.000 1.151 121 S HN 1.116 nan 8.310 nan 0.000 0.491 122 D N -0.836 119.574 120.400 0.016 0.000 2.616 122 D HA 0.501 5.141 4.640 0.000 0.000 0.238 122 D C 0.290 176.600 176.300 0.016 0.000 1.354 122 D CA -0.394 53.612 54.000 0.009 0.000 0.970 122 D CB 1.765 42.566 40.800 0.001 0.000 1.369 122 D HN 0.299 nan 8.370 nan 0.000 0.585 123 S N 2.540 118.248 115.700 0.013 0.000 2.383 123 S HA -0.087 4.383 4.470 0.000 0.000 0.227 123 S C 1.836 176.440 174.600 0.006 0.000 1.026 123 S CA 0.223 58.433 58.200 0.017 0.000 0.981 123 S CB -0.167 63.039 63.200 0.012 0.000 0.818 123 S HN 0.643 nan 8.310 nan 0.000 0.472 124 L N 1.609 122.825 121.223 -0.010 0.000 2.187 124 L HA -0.141 4.199 4.340 0.000 0.000 0.213 124 L C 2.059 178.905 176.870 -0.040 0.000 1.100 124 L CA 1.642 56.464 54.840 -0.030 0.000 0.765 124 L CB -0.267 41.769 42.059 -0.039 0.000 0.904 124 L HN 0.508 nan 8.230 nan 0.000 0.437 125 T N -6.346 108.195 114.554 -0.021 0.000 3.040 125 T HA 0.117 4.467 4.350 0.000 0.000 0.266 125 T C 0.692 175.416 174.700 0.041 0.000 1.005 125 T CA 0.323 62.411 62.100 -0.020 0.000 0.906 125 T CB 0.186 69.036 68.868 -0.030 0.000 1.082 125 T HN 0.315 nan 8.240 nan 0.000 0.531 126 D N 0.315 120.748 120.400 0.054 0.000 2.911 126 D HA -0.142 4.498 4.640 0.000 0.000 0.227 126 D C -0.608 175.753 176.300 0.102 0.000 1.164 126 D CA 0.495 54.556 54.000 0.102 0.000 0.782 126 D CB -1.732 39.162 40.800 0.157 0.000 1.094 126 D HN 0.595 nan 8.370 nan 0.000 0.425 127 L N -0.290 120.970 121.223 0.061 0.000 2.322 127 L HA 0.815 5.155 4.340 0.000 0.000 0.279 127 L C 0.544 177.434 176.870 0.034 0.000 1.036 127 L CA -0.385 54.484 54.840 0.049 0.000 0.807 127 L CB 1.685 43.767 42.059 0.039 0.000 1.226 127 L HN 0.160 nan 8.230 nan 0.000 0.433 128 A N 2.761 125.598 122.820 0.028 0.000 2.454 128 A HA 0.843 5.163 4.320 0.000 0.000 0.302 128 A C -1.279 176.325 177.584 0.032 0.000 1.079 128 A CA -0.500 51.552 52.037 0.024 0.000 0.731 128 A CB 2.048 21.055 19.000 0.012 0.000 1.299 128 A HN 0.354 nan 8.150 nan 0.000 0.413 129 V N 1.956 121.896 119.914 0.044 0.000 2.604 129 V HA 0.541 4.661 4.120 0.000 0.000 0.305 129 V C -0.381 175.761 176.094 0.081 0.000 1.043 129 V CA -0.317 62.028 62.300 0.075 0.000 0.888 129 V CB 1.379 33.259 31.823 0.095 0.000 0.995 129 V HN 0.777 nan 8.190 nan 0.000 0.429 130 L N 3.246 124.516 121.223 0.078 0.000 2.303 130 L HA 0.780 5.120 4.340 0.000 0.000 0.266 130 L C -0.621 176.246 176.870 -0.005 0.000 1.011 130 L CA -1.032 53.830 54.840 0.036 0.000 0.818 130 L CB 2.092 44.159 42.059 0.014 0.000 1.326 130 L HN 0.475 nan 8.230 nan 0.000 0.435 131 K N 2.170 122.520 120.400 -0.084 0.000 2.507 131 K HA 0.672 4.992 4.320 0.000 0.000 0.251 131 K C -1.289 175.185 176.600 -0.211 0.000 0.943 131 K CA -0.351 55.782 56.287 -0.256 0.000 0.794 131 K CB 1.463 33.795 32.500 -0.279 0.000 1.188 131 K HN 0.555 nan 8.250 nan 0.000 0.428 132 I N -0.248 120.151 120.570 -0.285 0.000 2.846 132 I HA 0.652 4.822 4.170 0.000 0.000 0.307 132 I C -1.098 174.810 176.117 -0.347 0.000 1.053 132 I CA -0.991 60.138 61.300 -0.284 0.000 1.050 132 I CB 2.530 40.306 38.000 -0.373 0.000 1.239 132 I HN 0.435 nan 8.210 nan 0.000 0.439 133 N N 3.215 121.728 118.700 -0.310 0.000 2.524 133 N HA 0.704 5.444 4.740 0.000 0.000 0.261 133 N C -0.960 174.387 175.510 -0.271 0.000 0.998 133 N CA -0.363 52.542 53.050 -0.241 0.000 0.915 133 N CB 2.029 40.451 38.487 -0.109 0.000 1.187 133 N HN 0.885 nan 8.380 nan 0.000 0.507 134 A N 0.443 123.067 122.820 -0.327 0.000 2.330 134 A HA 0.651 4.971 4.320 0.000 0.000 0.329 134 A C 1.168 178.732 177.584 -0.033 0.000 1.135 134 A CA -0.455 51.465 52.037 -0.196 0.000 0.817 134 A CB 0.607 19.396 19.000 -0.351 0.000 1.269 134 A HN 0.596 nan 8.150 nan 0.000 0.469 135 T N -0.789 113.802 114.554 0.061 0.000 2.904 135 T HA 0.288 4.638 4.350 0.000 0.000 0.243 135 T C 1.139 175.859 174.700 0.033 0.000 1.024 135 T CA 0.774 62.899 62.100 0.042 0.000 1.158 135 T CB -0.904 67.999 68.868 0.058 0.000 0.867 135 T HN 1.194 nan 8.240 nan 0.000 0.429 136 G N 1.098 109.934 108.800 0.060 0.000 2.483 136 G HA2 0.476 4.436 3.960 0.000 0.000 0.248 136 G HA3 0.476 4.436 3.960 0.000 0.000 0.248 136 G C 0.505 175.424 174.900 0.032 0.000 1.248 136 G CA -0.343 44.786 45.100 0.048 0.000 0.838 136 G HN 0.642 nan 8.290 nan 0.000 0.566 137 G N -0.066 108.746 108.800 0.020 0.000 2.287 137 G HA2 0.280 4.240 3.960 0.000 0.000 0.235 137 G HA3 0.280 4.240 3.960 0.000 0.000 0.235 137 G C 0.155 175.062 174.900 0.011 0.000 1.258 137 G CA -0.268 44.837 45.100 0.009 0.000 0.884 137 G HN 0.601 nan 8.290 nan 0.000 0.518 138 L N 4.681 125.898 121.223 -0.010 0.000 2.312 138 L HA 0.346 4.686 4.340 0.000 0.000 0.281 138 L C -1.532 175.341 176.870 0.004 0.000 1.070 138 L CA -1.883 52.951 54.840 -0.010 0.000 0.805 138 L CB 1.921 43.946 42.059 -0.057 0.000 1.174 138 L HN 0.411 nan 8.230 nan 0.000 0.434 139 P HA 0.166 nan 4.420 nan 0.000 0.276 139 P C -0.901 176.406 177.300 0.012 0.000 1.230 139 P CA -0.269 62.842 63.100 0.017 0.000 0.776 139 P CB 1.113 32.828 31.700 0.026 0.000 0.888 140 T N 0.947 115.506 114.554 0.010 0.000 2.932 140 T HA 0.489 4.839 4.350 0.000 0.000 0.289 140 T C 0.215 174.917 174.700 0.003 0.000 1.039 140 T CA -0.928 61.177 62.100 0.009 0.000 1.024 140 T CB 1.224 70.098 68.868 0.010 0.000 1.090 140 T HN 0.259 nan 8.240 nan 0.000 0.496 141 I N 2.431 123.001 120.570 0.001 0.000 2.441 141 I HA 0.349 4.519 4.170 0.000 0.000 0.287 141 I C -2.419 173.681 176.117 -0.028 0.000 1.049 141 I CA -2.302 58.991 61.300 -0.013 0.000 1.381 141 I CB 0.515 38.508 38.000 -0.012 0.000 1.409 141 I HN 0.435 nan 8.210 nan 0.000 0.523 142 P HA 0.282 nan 4.420 nan 0.000 0.267 142 P C -1.082 176.157 177.300 -0.101 0.000 1.205 142 P CA 0.291 63.358 63.100 -0.055 0.000 0.765 142 P CB 0.301 31.971 31.700 -0.051 0.000 0.828 143 I N 3.003 123.514 120.570 -0.097 0.000 2.499 143 I HA 0.289 4.459 4.170 0.000 0.000 0.288 143 I C -0.083 175.962 176.117 -0.120 0.000 1.048 143 I CA -0.641 60.566 61.300 -0.155 0.000 1.062 143 I CB 2.069 40.024 38.000 -0.074 0.000 1.238 143 I HN 0.199 nan 8.210 nan 0.000 0.426 144 N N 5.007 123.593 118.700 -0.190 0.000 2.800 144 N HA 0.362 5.102 4.740 0.000 0.000 0.240 144 N C 0.680 176.212 175.510 0.037 0.000 1.096 144 N CA -0.250 52.757 53.050 -0.070 0.000 0.877 144 N CB 1.617 40.061 38.487 -0.071 0.000 1.138 144 N HN 0.750 nan 8.380 nan 0.000 0.509 145 A N 3.331 126.228 122.820 0.129 0.000 2.042 145 A HA -0.164 4.156 4.320 0.000 0.000 0.222 145 A C 1.864 179.584 177.584 0.226 0.000 1.167 145 A CA 1.390 53.581 52.037 0.256 0.000 0.649 145 A CB -0.110 18.975 19.000 0.141 0.000 0.809 145 A HN 0.699 nan 8.150 nan 0.000 0.457 146 R N -1.669 118.917 120.500 0.142 0.000 2.334 146 R HA 0.116 4.456 4.340 0.000 0.000 0.216 146 R C 0.480 176.850 176.300 0.117 0.000 0.905 146 R CA -0.229 55.936 56.100 0.108 0.000 1.064 146 R CB 0.131 30.470 30.300 0.065 0.000 1.046 146 R HN 0.328 nan 8.270 nan 0.000 0.508 147 R N 1.036 121.627 120.500 0.152 0.000 2.389 147 R HA 0.147 4.487 4.340 0.000 0.000 0.295 147 R C -0.938 175.458 176.300 0.160 0.000 1.075 147 R CA 0.061 56.230 56.100 0.115 0.000 1.005 147 R CB 0.851 31.173 30.300 0.036 0.000 0.987 147 R HN -0.197 nan 8.270 nan 0.000 0.452 148 V N 8.284 128.223 119.914 0.041 0.000 2.357 148 V HA 0.375 4.495 4.120 0.000 0.000 0.284 148 V C -2.066 173.842 176.094 -0.310 0.000 1.018 148 V CA -2.038 60.209 62.300 -0.090 0.000 0.841 148 V CB 1.593 33.335 31.823 -0.134 0.000 0.991 148 V HN 0.850 nan 8.190 nan 0.000 0.437 149 P HA 0.258 nan 4.420 nan 0.000 0.268 149 P C -0.864 176.228 177.300 -0.347 0.000 1.204 149 P CA 0.194 63.201 63.100 -0.155 0.000 0.768 149 P CB 0.247 31.951 31.700 0.007 0.000 0.842 150 H N 0.681 119.779 119.070 0.047 0.000 2.622 150 H HA 0.427 4.983 4.556 0.000 0.000 0.363 150 H C 0.158 175.502 175.328 0.027 0.000 1.151 150 H CA -0.956 55.112 56.048 0.034 0.000 1.184 150 H CB 1.062 30.840 29.762 0.028 0.000 1.643 150 H HN 0.290 nan 8.280 nan 0.000 0.531 151 I N 2.060 122.724 120.570 0.156 0.000 2.668 151 I HA 0.052 4.222 4.170 0.000 0.000 0.285 151 I C 1.150 177.313 176.117 0.078 0.000 1.168 151 I CA 1.280 62.633 61.300 0.088 0.000 1.424 151 I CB 0.368 38.410 38.000 0.071 0.000 1.377 151 I HN 1.098 nan 8.210 nan 0.000 0.560 152 G N 4.021 112.851 108.800 0.049 0.000 2.195 152 G HA2 -0.200 3.760 3.960 0.000 0.000 0.224 152 G HA3 -0.200 3.760 3.960 0.000 0.000 0.224 152 G C -0.053 174.867 174.900 0.033 0.000 0.990 152 G CA -0.564 44.557 45.100 0.035 0.000 0.639 152 G HN 0.577 nan 8.290 nan 0.000 0.514 153 D N 0.900 121.328 120.400 0.046 0.000 2.389 153 D HA 0.415 5.055 4.640 0.000 0.000 0.247 153 D C 0.975 177.265 176.300 -0.016 0.000 1.128 153 D CA -0.016 54.004 54.000 0.033 0.000 0.884 153 D CB 1.673 42.503 40.800 0.050 0.000 1.194 153 D HN 0.167 nan 8.370 nan 0.000 0.441 154 V N 2.832 122.720 119.914 -0.044 0.000 2.637 154 V HA 0.242 4.362 4.120 0.000 0.000 0.296 154 V C 0.635 176.629 176.094 -0.167 0.000 1.046 154 V CA -0.117 62.103 62.300 -0.133 0.000 1.066 154 V CB 0.983 32.684 31.823 -0.203 0.000 0.968 154 V HN 0.390 nan 8.190 nan 0.000 0.483 155 V N 3.546 123.348 119.914 -0.186 0.000 3.078 155 V HA 0.722 4.842 4.120 0.000 0.000 0.311 155 V C -0.968 175.021 176.094 -0.175 0.000 1.138 155 V CA -1.001 61.207 62.300 -0.153 0.000 1.007 155 V CB 2.241 34.014 31.823 -0.084 0.000 1.045 155 V HN 0.592 nan 8.190 nan 0.000 0.432 156 L N 2.467 123.611 121.223 -0.131 0.000 2.362 156 L HA 0.885 5.225 4.340 0.000 0.000 0.275 156 L C 0.240 177.076 176.870 -0.057 0.000 0.998 156 L CA -0.819 53.962 54.840 -0.098 0.000 0.820 156 L CB 1.924 43.935 42.059 -0.081 0.000 1.270 156 L HN 0.994 nan 8.230 nan 0.000 0.415 157 A N 5.137 127.931 122.820 -0.044 0.000 2.274 157 A HA 0.793 5.113 4.320 0.000 0.000 0.309 157 A C -0.519 177.054 177.584 -0.018 0.000 1.226 157 A CA -0.330 51.690 52.037 -0.029 0.000 0.853 157 A CB 0.340 19.321 19.000 -0.032 0.000 1.146 157 A HN 0.668 nan 8.150 nan 0.000 0.518 158 I N 2.569 123.132 120.570 -0.012 0.000 2.418 158 I HA 0.657 4.827 4.170 0.000 0.000 0.287 158 I C 0.604 176.717 176.117 -0.007 0.000 1.008 158 I CA -0.145 61.152 61.300 -0.005 0.000 1.104 158 I CB 2.035 40.034 38.000 -0.002 0.000 1.264 158 I HN 0.828 nan 8.210 nan 0.000 0.438 159 G N 4.015 112.810 108.800 -0.008 0.000 2.561 159 G HA2 0.197 4.157 3.960 0.000 0.000 0.310 159 G HA3 0.197 4.157 3.960 0.000 0.000 0.310 159 G C -1.744 173.145 174.900 -0.018 0.000 1.292 159 G CA -0.493 44.596 45.100 -0.019 0.000 0.811 159 G HN 0.446 nan 8.290 nan 0.000 0.482 160 N N 1.578 120.255 118.700 -0.039 0.000 2.918 160 N HA 0.420 5.160 4.740 0.000 0.000 0.270 160 N C -2.559 172.925 175.510 -0.043 0.000 1.536 160 N CA -1.700 51.331 53.050 -0.031 0.000 0.877 160 N CB 1.560 40.014 38.487 -0.055 0.000 1.190 160 N HN 0.257 nan 8.380 nan 0.000 0.492 161 P HA 0.024 nan 4.420 nan 0.000 0.271 161 P C -0.418 176.890 177.300 0.013 0.000 1.216 161 P CA 0.323 63.363 63.100 -0.100 0.000 0.771 161 P CB 0.298 31.973 31.700 -0.042 0.000 0.864 162 Y N 0.511 120.839 120.300 0.048 0.000 4.236 162 Y HA -0.319 4.231 4.550 -0.000 0.000 0.220 162 Y C 1.263 177.193 175.900 0.050 0.000 1.115 162 Y CA 1.039 59.171 58.100 0.053 0.000 1.811 162 Y CB -2.847 35.639 38.460 0.044 0.000 1.581 162 Y HN 0.492 nan 8.280 nan 0.000 0.643 163 N N -0.488 118.284 118.700 0.121 0.000 2.721 163 N HA -0.235 4.505 4.740 0.000 0.000 0.249 163 N C 0.291 175.880 175.510 0.132 0.000 1.072 163 N CA 1.302 54.425 53.050 0.121 0.000 0.710 163 N CB -1.086 37.497 38.487 0.160 0.000 0.993 163 N HN 0.698 nan 8.380 nan 0.000 0.547 164 L N -1.313 119.985 121.223 0.125 0.000 2.492 164 L HA 0.315 4.655 4.340 0.000 0.000 0.223 164 L C 1.472 178.390 176.870 0.080 0.000 1.132 164 L CA 0.661 55.562 54.840 0.102 0.000 0.850 164 L CB -0.241 41.881 42.059 0.105 0.000 0.966 164 L HN 0.505 nan 8.230 nan 0.000 0.454 165 G N -0.342 108.505 108.800 0.078 0.000 2.406 165 G HA2 -0.147 3.813 3.960 0.000 0.000 0.680 165 G HA3 -0.147 3.813 3.960 0.000 0.000 0.680 165 G C -0.938 173.992 174.900 0.050 0.000 1.338 165 G CA -0.871 44.269 45.100 0.066 0.000 0.941 165 G HN -0.016 nan 8.290 nan 0.000 0.633 166 Q N -0.222 119.603 119.800 0.042 0.000 2.283 166 Q HA 0.416 4.756 4.340 0.000 0.000 0.301 166 Q C -0.185 175.832 176.000 0.029 0.000 1.063 166 Q CA 0.943 56.764 55.803 0.030 0.000 0.952 166 Q CB 0.224 28.979 28.738 0.029 0.000 1.166 166 Q HN 0.577 nan 8.270 nan 0.000 0.381 167 T N 4.777 119.345 114.554 0.023 0.000 2.893 167 T HA 0.588 4.938 4.350 0.000 0.000 0.293 167 T C -0.734 173.976 174.700 0.017 0.000 1.027 167 T CA -0.536 61.579 62.100 0.025 0.000 0.988 167 T CB 0.758 69.645 68.868 0.032 0.000 1.043 167 T HN 0.510 nan 8.240 nan 0.000 0.461 168 I N 3.244 123.825 120.570 0.019 0.000 2.418 168 I HA 0.410 4.580 4.170 0.000 0.000 0.287 168 I C 0.376 176.500 176.117 0.012 0.000 1.008 168 I CA -0.701 60.608 61.300 0.014 0.000 1.104 168 I CB 1.968 39.982 38.000 0.023 0.000 1.264 168 I HN 0.664 nan 8.210 nan 0.000 0.438 169 T N 2.270 116.822 114.554 -0.003 0.000 2.932 169 T HA 0.510 4.860 4.350 0.000 0.000 0.289 169 T C -0.660 174.022 174.700 -0.030 0.000 1.039 169 T CA -0.814 61.281 62.100 -0.008 0.000 1.024 169 T CB 2.524 71.384 68.868 -0.013 0.000 1.090 169 T HN 0.472 nan 8.240 nan 0.000 0.496 170 Q N 0.523 120.304 119.800 -0.031 0.000 2.365 170 Q HA 0.672 5.012 4.340 0.000 0.000 0.269 170 Q C -0.598 175.360 176.000 -0.070 0.000 1.061 170 Q CA -0.577 55.182 55.803 -0.073 0.000 0.816 170 Q CB 1.781 30.483 28.738 -0.060 0.000 1.325 170 Q HN 1.153 nan 8.270 nan 0.000 0.446 171 G N 2.459 111.198 108.800 -0.102 0.000 2.694 171 G HA2 0.622 4.582 3.960 0.000 0.000 0.246 171 G HA3 0.622 4.582 3.960 0.000 0.000 0.246 171 G C -1.122 173.723 174.900 -0.091 0.000 1.205 171 G CA -0.140 44.913 45.100 -0.078 0.000 0.891 171 G HN 0.750 nan 8.290 nan 0.000 0.515 172 I N -2.510 118.021 120.570 -0.066 0.000 3.279 172 I HA 0.683 4.853 4.170 0.000 0.000 0.315 172 I C -1.124 174.970 176.117 -0.039 0.000 1.187 172 I CA -1.464 59.805 61.300 -0.051 0.000 0.953 172 I CB 2.256 40.239 38.000 -0.029 0.000 1.279 172 I HN 0.394 nan 8.210 nan 0.000 0.465 173 I N 2.218 122.777 120.570 -0.018 0.000 2.352 173 I HA 0.181 4.351 4.170 0.000 0.000 0.290 173 I C 0.769 176.886 176.117 0.000 0.000 1.036 173 I CA 0.097 61.393 61.300 -0.005 0.000 1.336 173 I CB 1.626 39.637 38.000 0.018 0.000 1.407 173 I HN 0.671 nan 8.210 nan 0.000 0.497 174 S N 4.814 120.506 115.700 -0.013 0.000 2.478 174 S HA 0.330 4.800 4.470 0.000 0.000 0.222 174 S C 0.508 175.119 174.600 0.018 0.000 1.008 174 S CA 0.101 58.297 58.200 -0.007 0.000 0.928 174 S CB 0.309 63.489 63.200 -0.033 0.000 0.781 174 S HN 0.791 nan 8.310 nan 0.000 0.518 175 A N 0.828 123.667 122.820 0.032 0.000 2.599 175 A HA 0.561 4.881 4.320 0.000 0.000 0.294 175 A C -0.204 177.424 177.584 0.073 0.000 1.055 175 A CA -0.520 51.551 52.037 0.057 0.000 0.683 175 A CB 0.526 19.570 19.000 0.072 0.000 1.278 175 A HN 0.158 nan 8.150 nan 0.000 0.412 176 T N -1.043 113.553 114.554 0.070 0.000 3.313 176 T HA 0.612 4.962 4.350 0.000 0.000 0.263 176 T C 0.655 175.395 174.700 0.067 0.000 0.983 176 T CA 0.508 62.648 62.100 0.067 0.000 0.963 176 T CB -0.383 68.509 68.868 0.040 0.000 1.141 176 T HN 2.635 nan 8.240 nan 0.000 0.526 177 G N 1.240 110.097 108.800 0.095 0.000 2.423 177 G HA2 0.251 4.211 3.960 0.000 0.000 0.684 177 G HA3 0.251 4.211 3.960 0.000 0.000 0.684 177 G C -1.682 173.258 174.900 0.065 0.000 1.309 177 G CA -1.344 43.804 45.100 0.079 0.000 0.950 177 G HN 0.476 nan 8.290 nan 0.000 0.587 178 R N -0.366 120.162 120.500 0.046 0.000 2.744 178 R HA 0.592 4.932 4.340 0.000 0.000 0.279 178 R C 1.520 177.827 176.300 0.013 0.000 0.977 178 R CA -0.446 55.674 56.100 0.035 0.000 0.906 178 R CB 1.422 31.746 30.300 0.040 0.000 1.197 178 R HN 0.878 nan 8.270 nan 0.000 0.463 179 I N -1.948 118.629 120.570 0.011 0.000 2.731 179 I HA 0.292 4.462 4.170 0.000 0.000 0.260 179 I C 0.944 177.059 176.117 -0.003 0.000 1.138 179 I CA 0.469 61.769 61.300 0.001 0.000 1.461 179 I CB -0.018 37.984 38.000 0.003 0.000 1.128 179 I HN 0.428 nan 8.210 nan 0.000 0.438 180 G N 1.887 110.688 108.800 0.001 0.000 2.557 180 G HA2 0.583 4.543 3.960 0.000 0.000 0.302 180 G HA3 0.583 4.543 3.960 0.000 0.000 0.302 180 G C -0.484 174.413 174.900 -0.006 0.000 1.311 180 G CA -0.869 44.229 45.100 -0.003 0.000 1.030 180 G HN 0.155 nan 8.290 nan 0.000 0.509 181 L N 1.017 122.235 121.223 -0.009 0.000 2.410 181 L HA 0.255 4.595 4.340 0.000 0.000 0.273 181 L C 0.278 177.141 176.870 -0.011 0.000 1.152 181 L CA -0.319 54.513 54.840 -0.014 0.000 0.855 181 L CB 0.371 42.421 42.059 -0.015 0.000 1.129 181 L HN 0.824 nan 8.230 nan 0.000 0.463 182 N N 1.730 120.419 118.700 -0.018 0.000 2.647 182 N HA 0.488 5.228 4.740 0.000 0.000 0.266 182 N C -2.433 173.052 175.510 -0.042 0.000 1.373 182 N CA -1.540 51.499 53.050 -0.018 0.000 0.807 182 N CB 1.116 39.601 38.487 -0.004 0.000 1.513 182 N HN 0.063 nan 8.380 nan 0.000 0.505 183 P HA -0.134 nan 4.420 nan 0.000 0.222 183 P C 0.797 178.007 177.300 -0.151 0.000 1.142 183 P CA 1.325 64.369 63.100 -0.093 0.000 0.788 183 P CB -0.037 31.603 31.700 -0.099 0.000 0.767 184 T N -5.644 108.814 114.554 -0.160 0.000 3.081 184 T HA 0.220 4.570 4.350 0.000 0.000 0.255 184 T C 1.705 176.346 174.700 -0.098 0.000 1.113 184 T CA 0.640 62.614 62.100 -0.211 0.000 1.082 184 T CB -0.863 67.843 68.868 -0.270 0.000 0.939 184 T HN 0.203 nan 8.240 nan 0.000 0.506 185 G N 1.763 110.519 108.800 -0.073 0.000 2.189 185 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 185 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 185 G C 0.229 175.090 174.900 -0.065 0.000 0.975 185 G CA 0.355 45.419 45.100 -0.059 0.000 0.644 185 G HN 0.693 nan 8.290 nan 0.000 0.537 186 R N -1.217 119.247 120.500 -0.059 0.000 2.939 186 R HA 0.660 5.000 4.340 0.000 0.000 0.254 186 R C 0.431 176.685 176.300 -0.077 0.000 1.123 186 R CA -0.741 55.288 56.100 -0.117 0.000 1.020 186 R CB 0.654 30.792 30.300 -0.270 0.000 1.206 186 R HN 0.177 nan 8.270 nan 0.000 0.491 187 Q N 0.305 120.036 119.800 -0.115 0.000 2.179 187 Q HA 0.072 4.412 4.340 0.000 0.000 0.244 187 Q C 0.386 176.350 176.000 -0.059 0.000 0.808 187 Q CA 0.291 56.057 55.803 -0.062 0.000 0.955 187 Q CB 0.449 29.151 28.738 -0.060 0.000 1.141 187 Q HN 0.601 nan 8.270 nan 0.000 0.485 188 N N -0.573 118.048 118.700 -0.133 0.000 2.234 188 N HA 0.081 4.821 4.740 0.000 0.000 0.227 188 N C -0.440 175.048 175.510 -0.037 0.000 1.151 188 N CA -0.287 52.702 53.050 -0.102 0.000 0.865 188 N CB -0.107 38.290 38.487 -0.148 0.000 1.066 188 N HN -0.153 nan 8.380 nan 0.000 0.515 189 F N 1.225 121.180 119.950 0.008 0.000 2.429 189 F HA 0.342 4.869 4.527 -0.000 0.000 0.348 189 F C 0.957 176.827 175.800 0.117 0.000 1.109 189 F CA -0.856 57.183 58.000 0.066 0.000 1.232 189 F CB 0.697 39.739 39.000 0.071 0.000 1.157 189 F HN -0.091 nan 8.300 nan 0.000 0.564 190 L N 3.299 124.757 121.223 0.392 0.000 2.312 190 L HA 0.347 4.687 4.340 0.000 0.000 0.281 190 L C -0.150 176.838 176.870 0.195 0.000 1.070 190 L CA -0.457 54.516 54.840 0.222 0.000 0.805 190 L CB 1.367 43.519 42.059 0.155 0.000 1.174 190 L HN 0.554 nan 8.230 nan 0.000 0.434 191 Q N 2.015 121.870 119.800 0.092 0.000 2.312 191 Q HA 0.477 4.817 4.340 0.000 0.000 0.263 191 Q C -1.011 174.912 176.000 -0.129 0.000 0.995 191 Q CA -0.340 55.395 55.803 -0.113 0.000 0.853 191 Q CB 2.257 30.955 28.738 -0.067 0.000 1.300 191 Q HN 0.611 nan 8.270 nan 0.000 0.448 192 T N 0.525 114.948 114.554 -0.218 0.000 2.864 192 T HA 0.244 4.594 4.350 0.000 0.000 0.299 192 T C -0.875 173.730 174.700 -0.157 0.000 1.166 192 T CA -0.567 61.449 62.100 -0.139 0.000 1.007 192 T CB 1.139 69.947 68.868 -0.099 0.000 1.219 192 T HN 0.763 nan 8.240 nan 0.000 0.506 193 D N 1.221 121.558 120.400 -0.105 0.000 2.501 193 D HA 0.300 4.940 4.640 0.000 0.000 0.226 193 D C 0.419 176.673 176.300 -0.077 0.000 1.198 193 D CA -0.369 53.576 54.000 -0.092 0.000 0.830 193 D CB -0.072 40.689 40.800 -0.065 0.000 1.014 193 D HN 0.579 nan 8.370 nan 0.000 0.496 194 A N 0.429 123.200 122.820 -0.081 0.000 2.362 194 A HA 0.410 4.730 4.320 0.000 0.000 0.276 194 A C 0.555 178.101 177.584 -0.063 0.000 1.153 194 A CA -0.441 51.556 52.037 -0.066 0.000 0.813 194 A CB 0.304 19.264 19.000 -0.067 0.000 1.081 194 A HN 0.147 nan 8.150 nan 0.000 0.507 195 S N 2.215 117.887 115.700 -0.048 0.000 2.737 195 S HA 0.127 4.598 4.470 0.000 0.000 0.315 195 S C 0.108 174.682 174.600 -0.044 0.000 1.236 195 S CA 0.402 58.577 58.200 -0.043 0.000 1.093 195 S CB -0.429 62.757 63.200 -0.023 0.000 0.832 195 S HN 0.453 nan 8.310 nan 0.000 0.507 196 I N 4.668 125.204 120.570 -0.057 0.000 2.406 196 I HA 0.449 4.619 4.170 0.000 0.000 0.290 196 I C 0.252 176.318 176.117 -0.085 0.000 0.999 196 I CA -0.580 60.685 61.300 -0.059 0.000 1.124 196 I CB 1.519 39.487 38.000 -0.055 0.000 1.289 196 I HN 0.519 nan 8.210 nan 0.000 0.441 197 N N 3.446 122.079 118.700 -0.112 0.000 2.469 197 N HA 0.347 5.087 4.740 0.000 0.000 0.286 197 N C -0.583 174.755 175.510 -0.287 0.000 1.275 197 N CA -0.765 52.146 53.050 -0.231 0.000 0.790 197 N CB 1.275 39.661 38.487 -0.168 0.000 1.446 197 N HN 0.405 nan 8.380 nan 0.000 0.501 198 H N 0.203 119.054 119.070 -0.364 0.000 3.034 198 H HA 0.132 4.689 4.556 0.000 0.000 0.324 198 H C 1.394 176.491 175.328 -0.386 0.000 1.015 198 H CA 1.582 57.434 56.048 -0.327 0.000 1.429 198 H CB 0.210 29.775 29.762 -0.329 0.000 1.429 198 H HN 0.960 nan 8.280 nan 0.000 0.585 199 G N 3.098 111.850 108.800 -0.080 0.000 2.253 199 G HA2 -0.288 3.672 3.960 0.000 0.000 0.209 199 G HA3 -0.288 3.672 3.960 0.000 0.000 0.209 199 G C 1.220 176.068 174.900 -0.087 0.000 0.997 199 G CA 0.253 45.284 45.100 -0.114 0.000 0.640 199 G HN 0.579 nan 8.290 nan 0.000 0.496 200 N N 0.566 119.229 118.700 -0.063 0.000 2.376 200 N HA 0.214 4.954 4.740 0.000 0.000 0.177 200 N C 1.000 176.504 175.510 -0.009 0.000 1.024 200 N CA 0.658 53.686 53.050 -0.037 0.000 0.893 200 N CB 0.120 38.587 38.487 -0.034 0.000 0.980 200 N HN 0.309 nan 8.380 nan 0.000 0.439 201 S N -0.326 115.385 115.700 0.018 0.000 2.563 201 S HA 0.220 4.690 4.470 0.000 0.000 0.294 201 S C 1.331 175.921 174.600 -0.018 0.000 1.279 201 S CA 0.819 59.045 58.200 0.043 0.000 1.069 201 S CB 0.385 63.640 63.200 0.093 0.000 0.828 201 S HN 0.612 nan 8.310 nan 0.000 0.497 202 G N 2.439 111.245 108.800 0.011 0.000 2.195 202 G HA2 -0.183 3.777 3.960 0.000 0.000 0.246 202 G HA3 -0.183 3.777 3.960 0.000 0.000 0.246 202 G C 0.415 175.317 174.900 0.003 0.000 0.984 202 G CA -0.067 45.030 45.100 -0.006 0.000 0.633 202 G HN 1.102 nan 8.290 nan 0.000 0.525 203 G N -0.073 108.729 108.800 0.003 0.000 2.588 203 G HA2 0.746 4.706 3.960 0.000 0.000 0.281 203 G HA3 0.746 4.706 3.960 0.000 0.000 0.281 203 G C 0.309 175.219 174.900 0.016 0.000 1.236 203 G CA 0.440 45.541 45.100 0.003 0.000 0.969 203 G HN 1.510 nan 8.290 nan 0.000 0.504 204 A N -0.959 121.867 122.820 0.010 0.000 2.303 204 A HA 0.651 4.971 4.320 0.000 0.000 0.317 204 A C -0.890 176.696 177.584 0.003 0.000 1.149 204 A CA -0.457 51.586 52.037 0.011 0.000 0.822 204 A CB 1.389 20.390 19.000 0.001 0.000 1.131 204 A HN 0.758 nan 8.150 nan 0.000 0.493 205 L N 3.468 124.696 121.223 0.008 0.000 2.316 205 L HA 0.608 4.948 4.340 0.000 0.000 0.280 205 L C -0.233 176.626 176.870 -0.019 0.000 1.006 205 L CA -0.302 54.536 54.840 -0.004 0.000 0.836 205 L CB 1.442 43.510 42.059 0.016 0.000 1.221 205 L HN 0.734 nan 8.230 nan 0.000 0.418 206 V N 2.121 122.011 119.914 -0.040 0.000 3.103 206 V HA 0.781 4.901 4.120 0.000 0.000 0.318 206 V C -0.248 175.806 176.094 -0.067 0.000 1.114 206 V CA -0.741 61.525 62.300 -0.058 0.000 1.020 206 V CB 1.815 33.606 31.823 -0.053 0.000 1.085 206 V HN 0.853 nan 8.190 nan 0.000 0.446 207 N N 0.463 119.122 118.700 -0.068 0.000 2.538 207 N HA 0.275 5.015 4.740 0.000 0.000 0.292 207 N C 1.170 176.648 175.510 -0.054 0.000 1.262 207 N CA -0.059 52.953 53.050 -0.063 0.000 0.976 207 N CB 0.393 38.856 38.487 -0.041 0.000 1.161 207 N HN 0.943 nan 8.380 nan 0.000 0.598 208 S N -1.206 114.471 115.700 -0.038 0.000 2.500 208 S HA -0.062 4.408 4.470 0.000 0.000 0.239 208 S C 1.285 175.925 174.600 0.066 0.000 0.989 208 S CA 0.536 58.759 58.200 0.039 0.000 0.951 208 S CB -0.789 62.482 63.200 0.118 0.000 0.759 208 S HN 0.527 nan 8.310 nan 0.000 0.523 209 L N 0.042 121.278 121.223 0.023 0.000 2.554 209 L HA 0.386 4.726 4.340 0.000 0.000 0.225 209 L C 1.948 178.817 176.870 -0.001 0.000 1.104 209 L CA 0.371 55.220 54.840 0.016 0.000 0.866 209 L CB -0.455 41.605 42.059 0.002 0.000 1.047 209 L HN 0.561 nan 8.230 nan 0.000 0.468 210 G N 0.416 109.207 108.800 -0.015 0.000 2.176 210 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 210 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 210 G C -0.001 174.865 174.900 -0.058 0.000 0.986 210 G CA -0.373 44.712 45.100 -0.025 0.000 0.643 210 G HN 0.423 nan 8.290 nan 0.000 0.522 211 E N 0.211 120.361 120.200 -0.084 0.000 2.313 211 E HA 0.539 4.889 4.350 0.000 0.000 0.276 211 E C 0.715 177.194 176.600 -0.202 0.000 1.031 211 E CA -0.770 55.539 56.400 -0.152 0.000 0.857 211 E CB 1.730 31.327 29.700 -0.172 0.000 1.040 211 E HN 0.261 nan 8.360 nan 0.000 0.408 215 I N 1.942 122.589 120.570 0.129 0.000 2.339 215 I HA 0.310 4.480 4.170 0.000 0.000 0.290 215 I C -0.376 175.810 176.117 0.114 0.000 0.994 215 I CA -1.335 60.027 61.300 0.104 0.000 1.191 215 I CB 1.002 39.063 38.000 0.102 0.000 1.343 215 I HN 0.316 nan 8.210 nan 0.000 0.458 216 N N 4.920 123.669 118.700 0.082 0.000 2.492 216 N HA 0.217 4.957 4.740 0.000 0.000 0.260 216 N C 0.393 175.968 175.510 0.108 0.000 1.215 216 N CA 0.236 53.333 53.050 0.078 0.000 0.923 216 N CB 1.047 39.557 38.487 0.039 0.000 1.092 216 N HN 0.537 nan 8.380 nan 0.000 0.448 217 T N 0.571 115.197 114.554 0.120 0.000 2.855 217 T HA 0.440 4.790 4.350 0.000 0.000 0.275 217 T C 0.915 175.699 174.700 0.140 0.000 1.022 217 T CA -0.773 61.422 62.100 0.159 0.000 0.977 217 T CB 0.495 69.441 68.868 0.131 0.000 1.559 217 T HN 0.186 nan 8.240 nan 0.000 0.600 218 L N 2.029 123.325 121.223 0.122 0.000 2.483 218 L HA 0.242 4.582 4.340 0.000 0.000 0.275 218 L C 0.918 177.857 176.870 0.114 0.000 1.220 218 L CA -0.447 54.458 54.840 0.108 0.000 0.833 218 L CB 0.297 42.344 42.059 -0.020 0.000 1.102 218 L HN 0.747 nan 8.230 nan 0.000 0.490 219 S N 1.222 116.997 115.700 0.124 0.000 2.601 219 S HA 0.313 4.783 4.470 0.000 0.000 0.271 219 S C -0.452 174.280 174.600 0.220 0.000 1.305 219 S CA -0.733 57.537 58.200 0.117 0.000 1.022 219 S CB 1.134 64.334 63.200 -0.000 0.000 0.940 219 S HN 0.342 nan 8.310 nan 0.000 0.525 220 F N 2.356 122.346 119.950 0.066 0.000 2.434 220 F HA 0.329 4.856 4.527 -0.000 0.000 0.358 220 F C 0.302 176.121 175.800 0.032 0.000 1.136 220 F CA -1.533 56.520 58.000 0.089 0.000 1.157 220 F CB -0.208 38.895 39.000 0.170 0.000 1.167 220 F HN 0.659 nan 8.300 nan 0.000 0.539 221 D N 4.245 124.681 120.400 0.060 0.000 2.323 221 D HA 0.038 4.678 4.640 0.000 0.000 0.218 221 D C -0.080 176.091 176.300 -0.214 0.000 0.973 221 D CA 0.879 54.813 54.000 -0.110 0.000 0.890 221 D CB 0.475 41.289 40.800 0.023 0.000 1.011 221 D HN 0.420 nan 8.370 nan 0.000 0.499 222 K N 0.842 121.157 120.400 -0.142 0.000 2.443 222 K HA 0.334 4.654 4.320 0.000 0.000 0.252 222 K C -0.089 176.490 176.600 -0.034 0.000 0.933 222 K CA -0.409 55.813 56.287 -0.109 0.000 0.792 222 K CB 2.910 35.409 32.500 -0.003 0.000 1.185 222 K HN 0.020 nan 8.250 nan 0.000 0.425 227 E N 0.564 120.748 120.200 -0.026 0.000 2.409 227 E HA 0.318 4.668 4.350 0.000 0.000 0.257 227 E C 0.040 176.581 176.600 -0.098 0.000 1.150 227 E CA 0.259 56.630 56.400 -0.048 0.000 0.942 227 E CB 0.799 30.477 29.700 -0.038 0.000 0.979 227 E HN 0.196 nan 8.360 nan 0.000 0.447 228 T N 4.369 118.864 114.554 -0.099 0.000 2.811 228 T HA 0.211 4.561 4.350 0.000 0.000 0.309 228 T C -2.073 172.523 174.700 -0.172 0.000 1.005 228 T CA -1.327 60.693 62.100 -0.134 0.000 0.955 228 T CB 0.354 69.168 68.868 -0.090 0.000 0.970 228 T HN 0.303 nan 8.240 nan 0.000 0.496 229 P HA 0.198 nan 4.420 nan 0.000 0.268 229 P C -0.502 176.684 177.300 -0.190 0.000 1.205 229 P CA -0.244 62.678 63.100 -0.296 0.000 0.771 229 P CB 1.170 32.475 31.700 -0.658 0.000 0.858 230 E N 0.951 121.081 120.200 -0.116 0.000 2.199 230 E HA 0.436 4.786 4.350 0.000 0.000 0.265 230 E C 0.283 176.842 176.600 -0.067 0.000 0.882 230 E CA -0.735 55.615 56.400 -0.083 0.000 0.759 230 E CB 0.653 30.317 29.700 -0.060 0.000 1.148 230 E HN 0.741 nan 8.360 nan 0.000 0.412 231 G N 4.713 113.470 108.800 -0.071 0.000 2.295 231 G HA2 -0.238 3.722 3.960 0.000 0.000 0.287 231 G HA3 -0.238 3.722 3.960 0.000 0.000 0.287 231 G C -0.167 174.677 174.900 -0.094 0.000 1.055 231 G CA 0.452 45.508 45.100 -0.073 0.000 0.922 231 G HN 0.509 nan 8.290 nan 0.000 0.503 232 I N 0.784 121.291 120.570 -0.104 0.000 2.466 232 I HA 0.579 4.749 4.170 0.000 0.000 0.279 232 I C 0.700 176.635 176.117 -0.303 0.000 1.033 232 I CA -0.321 60.880 61.300 -0.165 0.000 1.123 232 I CB 1.602 39.629 38.000 0.044 0.000 1.237 232 I HN 0.254 nan 8.210 nan 0.000 0.460 233 G N 4.786 113.278 108.800 -0.512 0.000 2.569 233 G HA2 0.819 4.779 3.960 0.000 0.000 0.300 233 G HA3 0.819 4.779 3.960 0.000 0.000 0.300 233 G C -1.452 172.923 174.900 -0.874 0.000 1.269 233 G CA -0.374 44.418 45.100 -0.514 0.000 0.959 233 G HN 0.238 nan 8.290 nan 0.000 0.478 234 F N -0.328 119.531 119.950 -0.152 0.000 2.577 234 F HA 0.822 5.349 4.527 -0.000 0.000 0.318 234 F C 0.416 176.130 175.800 -0.143 0.000 1.065 234 F CA -0.746 57.097 58.000 -0.261 0.000 0.929 234 F CB 2.775 41.361 39.000 -0.691 0.000 1.237 234 F HN 0.723 nan 8.300 nan 0.000 0.468 235 A N 1.860 124.781 122.820 0.169 0.000 2.549 235 A HA 0.766 5.086 4.320 0.000 0.000 0.297 235 A C -1.584 176.219 177.584 0.366 0.000 1.061 235 A CA -0.656 51.507 52.037 0.209 0.000 0.690 235 A CB 1.190 20.270 19.000 0.134 0.000 1.287 235 A HN 0.534 nan 8.150 nan 0.000 0.402 236 I N 3.077 123.835 120.570 0.314 0.000 2.416 236 I HA 0.258 4.428 4.170 0.000 0.000 0.288 236 I C -1.965 174.251 176.117 0.164 0.000 1.051 236 I CA -2.088 59.361 61.300 0.249 0.000 1.375 236 I CB 0.513 38.613 38.000 0.167 0.000 1.407 236 I HN 0.390 nan 8.210 nan 0.000 0.516 237 P HA -0.047 nan 4.420 nan 0.000 0.265 237 P C 0.859 178.177 177.300 0.029 0.000 1.193 237 P CA -0.014 63.119 63.100 0.055 0.000 0.765 237 P CB 0.277 31.951 31.700 -0.044 0.000 0.823 238 F N 2.644 122.604 119.950 0.016 0.000 2.202 238 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 238 F C 2.364 178.162 175.800 -0.003 0.000 1.082 238 F CA 1.247 59.252 58.000 0.008 0.000 1.313 238 F CB -1.108 37.894 39.000 0.004 0.000 1.024 238 F HN 0.301 nan 8.300 nan 0.000 0.495 239 Q N 0.593 119.852 119.800 -0.902 0.000 2.084 239 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 239 Q C 2.146 178.001 176.000 -0.241 0.000 0.978 239 Q CA 1.903 57.340 55.803 -0.610 0.000 0.844 239 Q CB -0.306 28.055 28.738 -0.629 0.000 0.898 239 Q HN 0.580 nan 8.270 nan 0.000 0.426 240 L N 0.147 121.257 121.223 -0.189 0.000 2.217 240 L HA 0.077 4.417 4.340 0.000 0.000 0.211 240 L C 2.006 178.845 176.870 -0.051 0.000 1.107 240 L CA 1.815 56.591 54.840 -0.107 0.000 0.783 240 L CB -0.565 41.433 42.059 -0.102 0.000 0.919 240 L HN 0.250 nan 8.230 nan 0.000 0.442 241 A N -1.618 121.195 122.820 -0.012 0.000 1.930 241 A HA -0.090 4.230 4.320 0.000 0.000 0.215 241 A C 2.194 179.794 177.584 0.027 0.000 1.176 241 A CA 1.774 53.829 52.037 0.029 0.000 0.632 241 A CB -0.938 18.110 19.000 0.079 0.000 0.819 241 A HN 0.453 nan 8.150 nan 0.000 0.445 242 T N 0.390 114.965 114.554 0.035 0.000 2.708 242 T HA -0.132 4.218 4.350 0.000 0.000 0.266 242 T C 1.914 176.608 174.700 -0.009 0.000 1.037 242 T CA 1.744 63.863 62.100 0.030 0.000 1.146 242 T CB -0.208 68.696 68.868 0.059 0.000 0.865 242 T HN 0.541 nan 8.240 nan 0.000 0.435 243 K N 0.446 120.829 120.400 -0.028 0.000 1.987 243 K HA -0.065 4.255 4.320 0.000 0.000 0.216 243 K C 1.209 177.788 176.600 -0.036 0.000 1.051 243 K CA 0.814 57.077 56.287 -0.039 0.000 0.942 243 K CB -0.449 32.019 32.500 -0.053 0.000 0.722 243 K HN 0.196 nan 8.250 nan 0.000 0.444 247 K N 1.853 122.218 120.400 -0.059 0.000 1.965 247 K HA -0.014 4.306 4.320 0.000 0.000 0.214 247 K C 2.278 178.850 176.600 -0.046 0.000 1.046 247 K CA 0.963 57.222 56.287 -0.047 0.000 0.944 247 K CB -0.277 32.201 32.500 -0.036 0.000 0.726 247 K HN 0.013 nan 8.250 nan 0.000 0.441 248 L N 1.055 122.255 121.223 -0.039 0.000 2.103 248 L HA -0.273 4.067 4.340 0.000 0.000 0.215 248 L C 2.538 179.387 176.870 -0.035 0.000 1.080 248 L CA 1.427 56.252 54.840 -0.026 0.000 0.764 248 L CB -0.455 41.597 42.059 -0.012 0.000 0.890 248 L HN 0.377 nan 8.230 nan 0.000 0.435 249 I N -0.755 119.765 120.570 -0.083 0.000 2.179 249 I HA -0.283 3.887 4.170 0.000 0.000 0.242 249 I C 2.558 178.629 176.117 -0.078 0.000 1.088 249 I CA 1.406 62.629 61.300 -0.129 0.000 1.357 249 I CB -0.225 37.573 38.000 -0.338 0.000 1.051 249 I HN 0.223 nan 8.210 nan 0.000 0.409 250 R N -0.073 120.382 120.500 -0.074 0.000 2.246 250 R HA 0.018 4.358 4.340 0.000 0.000 0.199 250 R C 0.785 177.069 176.300 -0.026 0.000 0.984 250 R CA 0.597 56.669 56.100 -0.046 0.000 1.015 250 R CB 0.213 30.483 30.300 -0.050 0.000 0.930 250 R HN 0.435 nan 8.270 nan 0.000 0.475 251 D N -0.771 119.614 120.400 -0.025 0.000 3.028 251 D HA 0.073 4.713 4.640 0.000 0.000 0.205 251 D C 0.944 177.239 176.300 -0.008 0.000 1.489 251 D CA 0.163 54.154 54.000 -0.015 0.000 1.452 251 D CB -0.947 39.842 40.800 -0.018 0.000 1.052 251 D HN 0.068 nan 8.370 nan 0.000 0.221 252 G N 0.000 108.794 108.800 -0.010 0.000 5.446 252 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 252 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 252 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925