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 2qf3_1_A DATA FIRST_RESID 36 DATA SEQUENCE QFDSTDETPA SYNLAVRRAA PAVVNVYNRG LXXXXHNQLE IRTLGSGVIM DATA SEQUENCE DQRGYIITNK HVINDADQII VALQDGRVFE ALLVGSDSLT DLAVLKINAT DATA SEQUENCE GGLPTIPINA RRVPHIGDVV LAIGNPYNLG QTITQGIISA TGRXXXXXXX DATA SEQUENCE XXNFLQTDAS INHGNSGGAL VNSLGELMGI NTLSFXXXXX XXXPEGIGFA DATA SEQUENCE IPFQLATKIM DKLIRDGRVI R 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 176.073 176.000 0.121 0.000 1.003 36 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 36 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 37 F N 0.073 120.022 119.950 -0.003 0.000 2.693 37 F HA 0.800 5.336 4.527 0.014 0.000 0.309 37 F C -2.283 173.514 175.800 -0.004 0.000 1.129 37 F CA -1.006 56.992 58.000 -0.003 0.000 0.948 37 F CB 1.948 40.946 39.000 -0.004 0.000 1.315 37 F HN 0.093 nan 8.300 nan 0.000 0.447 38 D N 1.237 121.770 120.400 0.221 0.000 2.505 38 D HA 0.282 4.933 4.640 0.019 0.000 0.250 38 D C -0.120 176.327 176.300 0.244 0.000 1.164 38 D CA -0.121 53.942 54.000 0.104 0.000 0.870 38 D CB 1.977 42.799 40.800 0.036 0.000 1.160 38 D HN 0.715 nan 8.370 nan 0.000 0.549 39 S N 1.427 117.309 115.700 0.302 0.000 2.577 39 S HA 0.003 4.484 4.470 0.019 0.000 0.219 39 S C 1.525 176.192 174.600 0.111 0.000 0.962 39 S CA -0.164 58.173 58.200 0.228 0.000 0.921 39 S CB 0.198 63.578 63.200 0.299 0.000 0.789 39 S HN 0.365 nan 8.310 nan 0.000 0.497 40 T N 3.059 117.659 114.554 0.078 0.000 2.685 40 T HA -0.138 4.224 4.350 0.019 0.000 0.268 40 T C 1.011 175.730 174.700 0.032 0.000 1.034 40 T CA 1.985 64.110 62.100 0.042 0.000 1.149 40 T CB -0.394 68.488 68.868 0.024 0.000 0.860 40 T HN 0.534 nan 8.240 nan 0.000 0.449 41 D N 0.614 121.034 120.400 0.033 0.000 2.350 41 D HA 0.100 4.751 4.640 0.019 0.000 0.213 41 D C 0.757 177.067 176.300 0.017 0.000 1.031 41 D CA 0.161 54.174 54.000 0.021 0.000 0.861 41 D CB 0.108 40.919 40.800 0.018 0.000 0.926 41 D HN 0.566 nan 8.370 nan 0.000 0.520 42 E N 0.709 120.923 120.200 0.024 0.000 2.392 42 E HA 0.202 4.563 4.350 0.019 0.000 0.256 42 E C -0.168 176.433 176.600 0.001 0.000 1.145 42 E CA 0.319 56.724 56.400 0.009 0.000 0.929 42 E CB 0.770 30.476 29.700 0.009 0.000 0.998 42 E HN -0.172 nan 8.360 nan 0.000 0.442 43 T N 2.966 117.512 114.554 -0.014 0.000 2.770 43 T HA 0.331 4.693 4.350 0.019 0.000 0.283 43 T C -2.207 172.471 174.700 -0.036 0.000 0.988 43 T CA -1.444 60.643 62.100 -0.022 0.000 0.957 43 T CB 1.034 69.886 68.868 -0.027 0.000 0.930 43 T HN 0.256 nan 8.240 nan 0.000 0.443 44 P HA 0.406 nan 4.420 nan 0.000 0.268 44 P C -0.508 176.743 177.300 -0.082 0.000 1.204 44 P CA -0.513 62.558 63.100 -0.048 0.000 0.768 44 P CB 0.305 31.984 31.700 -0.036 0.000 0.842 45 A N 2.261 125.021 122.820 -0.100 0.000 2.511 45 A HA 0.441 4.773 4.320 0.019 0.000 0.242 45 A C 0.464 177.911 177.584 -0.229 0.000 1.069 45 A CA 0.521 52.461 52.037 -0.163 0.000 0.763 45 A CB -0.241 18.671 19.000 -0.147 0.000 1.001 45 A HN 0.508 nan 8.150 nan 0.000 0.498 46 S N 0.722 116.209 115.700 -0.356 0.000 2.552 46 S HA 0.546 5.028 4.470 0.019 0.000 0.272 46 S C -1.000 173.286 174.600 -0.523 0.000 1.150 46 S CA -0.496 57.487 58.200 -0.361 0.000 0.849 46 S CB 0.600 63.708 63.200 -0.154 0.000 1.113 46 S HN 0.556 nan 8.310 nan 0.000 0.458 47 Y N 2.666 122.964 120.300 -0.003 0.000 2.681 47 Y HA 0.371 4.927 4.550 0.010 0.000 0.267 47 Y C 1.999 177.896 175.900 -0.004 0.000 1.166 47 Y CA -0.416 57.681 58.100 -0.005 0.000 1.209 47 Y CB 0.164 38.620 38.460 -0.006 0.000 1.161 47 Y HN 0.723 nan 8.280 nan 0.000 0.534 48 N N 0.937 119.671 118.700 0.056 0.000 2.289 48 N HA -0.182 4.570 4.740 0.019 0.000 0.184 48 N C 1.868 177.404 175.510 0.042 0.000 1.016 48 N CA 0.987 54.064 53.050 0.045 0.000 0.872 48 N CB 0.085 38.581 38.487 0.014 0.000 0.973 48 N HN 0.457 nan 8.380 nan 0.000 0.433 49 L N 1.453 122.699 121.223 0.038 0.000 2.046 49 L HA -0.019 4.333 4.340 0.019 0.000 0.208 49 L C 2.395 179.289 176.870 0.040 0.000 1.077 49 L CA 1.884 56.743 54.840 0.032 0.000 0.747 49 L CB -0.983 41.092 42.059 0.025 0.000 0.896 49 L HN 0.159 nan 8.230 nan 0.000 0.432 50 A N -1.166 121.694 122.820 0.067 0.000 1.933 50 A HA -0.121 4.210 4.320 0.019 0.000 0.218 50 A C 2.248 179.851 177.584 0.033 0.000 1.175 50 A CA 1.867 53.933 52.037 0.048 0.000 0.628 50 A CB -1.049 17.989 19.000 0.064 0.000 0.814 50 A HN 0.320 nan 8.150 nan 0.000 0.444 51 V N 0.264 120.206 119.914 0.047 0.000 2.261 51 V HA -0.283 3.849 4.120 0.019 0.000 0.246 51 V C 2.633 178.741 176.094 0.022 0.000 1.047 51 V CA 2.257 64.577 62.300 0.033 0.000 1.015 51 V CB -0.845 31.003 31.823 0.042 0.000 0.642 51 V HN 0.545 nan 8.190 nan 0.000 0.446 52 R N -0.186 120.328 120.500 0.023 0.000 2.096 52 R HA -0.137 4.214 4.340 0.019 0.000 0.235 52 R C 2.499 178.806 176.300 0.012 0.000 1.127 52 R CA 1.431 57.541 56.100 0.017 0.000 0.968 52 R CB -0.378 29.931 30.300 0.016 0.000 0.861 52 R HN 0.486 nan 8.270 nan 0.000 0.440 53 R N 0.056 120.562 120.500 0.010 0.000 2.073 53 R HA -0.022 4.330 4.340 0.019 0.000 0.229 53 R C 2.163 178.462 176.300 -0.002 0.000 1.120 53 R CA 1.483 57.585 56.100 0.003 0.000 0.967 53 R CB -0.084 30.215 30.300 -0.001 0.000 0.862 53 R HN 0.200 nan 8.270 nan 0.000 0.436 54 A N 0.346 123.164 122.820 -0.004 0.000 1.942 54 A HA 0.250 4.581 4.320 0.019 0.000 0.209 54 A C 2.205 179.787 177.584 -0.003 0.000 1.214 54 A CA 0.620 52.651 52.037 -0.010 0.000 0.686 54 A CB -0.341 18.646 19.000 -0.021 0.000 0.871 54 A HN 0.285 nan 8.150 nan 0.000 0.460 55 A N 0.895 123.717 122.820 0.003 0.000 1.927 55 A HA -0.103 4.228 4.320 0.019 0.000 0.220 55 A C 0.056 177.646 177.584 0.011 0.000 1.185 55 A CA 2.179 54.221 52.037 0.007 0.000 0.639 55 A CB -1.778 17.230 19.000 0.013 0.000 0.820 55 A HN 0.426 nan 8.150 nan 0.000 0.451 56 P HA -0.091 nan 4.420 nan 0.000 0.219 56 P C 1.248 178.560 177.300 0.019 0.000 1.146 56 P CA 1.700 64.811 63.100 0.020 0.000 0.808 56 P CB -0.025 31.686 31.700 0.018 0.000 0.779 57 A N -1.415 121.411 122.820 0.010 0.000 2.251 57 A HA 0.136 4.467 4.320 0.019 0.000 0.209 57 A C 0.657 178.243 177.584 0.004 0.000 1.187 57 A CA 0.253 52.294 52.037 0.006 0.000 0.823 57 A CB -0.363 18.637 19.000 0.000 0.000 0.846 57 A HN 0.001 nan 8.150 nan 0.000 0.486 58 V N 1.645 121.562 119.914 0.005 0.000 2.370 58 V HA 0.410 4.541 4.120 0.019 0.000 0.279 58 V C 0.280 176.376 176.094 0.004 0.000 1.029 58 V CA -0.472 61.828 62.300 -0.001 0.000 0.870 58 V CB 0.976 32.796 31.823 -0.006 0.000 0.984 58 V HN 0.335 nan 8.190 nan 0.000 0.451 59 V N 2.730 122.642 119.914 -0.003 0.000 3.093 59 V HA 0.720 4.852 4.120 0.019 0.000 0.320 59 V C -0.238 175.832 176.094 -0.039 0.000 1.093 59 V CA -0.969 61.334 62.300 0.005 0.000 1.016 59 V CB 2.089 33.925 31.823 0.023 0.000 1.096 59 V HN 0.720 nan 8.190 nan 0.000 0.452 60 N N 1.085 119.758 118.700 -0.045 0.000 2.456 60 N HA 0.640 5.392 4.740 0.019 0.000 0.288 60 N C -0.821 174.502 175.510 -0.311 0.000 1.059 60 N CA -0.275 52.649 53.050 -0.210 0.000 0.946 60 N CB 1.643 40.021 38.487 -0.181 0.000 1.150 60 N HN 0.673 nan 8.380 nan 0.000 0.479 61 V N 2.971 122.619 119.914 -0.444 0.000 2.495 61 V HA 0.435 4.567 4.120 0.019 0.000 0.298 61 V C -1.081 174.730 176.094 -0.472 0.000 1.031 61 V CA -0.645 61.472 62.300 -0.304 0.000 0.871 61 V CB 0.615 32.344 31.823 -0.157 0.000 0.988 61 V HN 0.497 nan 8.190 nan 0.000 0.432 62 Y N 2.744 123.046 120.300 0.004 0.000 2.376 62 Y HA 0.468 5.029 4.550 0.017 0.000 0.340 62 Y C 0.266 176.164 175.900 -0.002 0.000 0.965 62 Y CA -0.887 57.213 58.100 0.000 0.000 1.078 62 Y CB 1.564 40.027 38.460 0.006 0.000 1.193 62 Y HN 0.578 nan 8.280 nan 0.000 0.452 63 N N 4.105 122.880 118.700 0.125 0.000 2.457 63 N HA 0.292 5.043 4.740 0.019 0.000 0.250 63 N C -1.002 174.551 175.510 0.072 0.000 0.982 63 N CA -0.411 52.681 53.050 0.070 0.000 0.941 63 N CB 0.498 39.004 38.487 0.032 0.000 1.120 63 N HN 0.730 nan 8.380 nan 0.000 0.505 64 R N 1.693 122.227 120.500 0.057 0.000 2.664 64 R HA 0.627 4.979 4.340 0.019 0.000 0.286 64 R C 0.083 176.389 176.300 0.009 0.000 0.967 64 R CA -1.049 55.070 56.100 0.031 0.000 0.933 64 R CB 1.816 32.129 30.300 0.022 0.000 1.146 64 R HN 0.531 nan 8.270 nan 0.000 0.468 65 G N 2.000 110.795 108.800 -0.007 0.000 2.482 65 G HA2 0.535 4.507 3.960 0.019 0.000 0.317 65 G HA3 0.535 4.507 3.960 0.019 0.000 0.317 65 G C -0.429 174.438 174.900 -0.055 0.000 1.241 65 G CA -0.709 44.376 45.100 -0.026 0.000 0.967 65 G HN 0.299 nan 8.290 nan 0.000 0.482 72 N N 2.310 121.106 118.700 0.160 0.000 2.309 72 N HA -0.098 4.653 4.740 0.019 0.000 0.182 72 N C 0.934 176.435 175.510 -0.014 0.000 1.018 72 N CA 0.323 53.426 53.050 0.088 0.000 0.876 72 N CB -0.201 38.371 38.487 0.142 0.000 0.972 72 N HN 0.500 nan 8.380 nan 0.000 0.434 73 Q N 0.452 120.244 119.800 -0.013 0.000 2.369 73 Q HA 0.106 4.457 4.340 0.019 0.000 0.295 73 Q C -0.595 175.377 176.000 -0.046 0.000 1.075 73 Q CA 0.062 55.852 55.803 -0.023 0.000 0.941 73 Q CB 0.608 29.337 28.738 -0.016 0.000 1.260 73 Q HN 0.315 nan 8.270 nan 0.000 0.417 74 L N 4.474 125.675 121.223 -0.037 0.000 2.257 74 L HA 0.288 4.640 4.340 0.019 0.000 0.290 74 L C -0.118 176.730 176.870 -0.036 0.000 1.044 74 L CA -0.199 54.618 54.840 -0.038 0.000 0.810 74 L CB 0.776 42.817 42.059 -0.029 0.000 1.193 74 L HN 0.708 nan 8.230 nan 0.000 0.425 75 E N 4.099 124.279 120.200 -0.034 0.000 2.299 75 E HA 0.514 4.876 4.350 0.019 0.000 0.265 75 E C -0.706 175.890 176.600 -0.007 0.000 0.911 75 E CA -1.011 55.374 56.400 -0.024 0.000 0.789 75 E CB 2.267 31.953 29.700 -0.023 0.000 1.246 75 E HN 0.370 nan 8.360 nan 0.000 0.427 76 I N 2.472 123.046 120.570 0.006 0.000 2.598 76 I HA 0.015 4.196 4.170 0.019 0.000 0.284 76 I C 1.462 177.602 176.117 0.038 0.000 1.140 76 I CA -0.160 61.167 61.300 0.045 0.000 1.420 76 I CB 0.385 38.434 38.000 0.082 0.000 1.387 76 I HN 0.465 nan 8.210 nan 0.000 0.553 77 R N 2.850 123.373 120.500 0.039 0.000 2.175 77 R HA 0.199 4.551 4.340 0.019 0.000 0.202 77 R C 0.619 176.935 176.300 0.027 0.000 1.018 77 R CA 0.562 56.676 56.100 0.024 0.000 1.029 77 R CB 0.468 30.778 30.300 0.016 0.000 0.959 77 R HN 0.702 nan 8.270 nan 0.000 0.480 78 T N -0.222 114.357 114.554 0.041 0.000 2.749 78 T HA 0.514 4.876 4.350 0.019 0.000 0.310 78 T C -2.027 172.692 174.700 0.031 0.000 1.496 78 T CA -0.706 61.411 62.100 0.028 0.000 1.006 78 T CB 1.024 69.902 68.868 0.016 0.000 1.457 78 T HN 0.015 nan 8.240 nan 0.000 0.497 79 L N -0.442 120.776 121.223 -0.008 0.000 2.491 79 L HA 1.118 5.469 4.340 0.019 0.000 0.254 79 L C 0.005 176.800 176.870 -0.125 0.000 1.048 79 L CA -0.443 54.347 54.840 -0.084 0.000 0.855 79 L CB 1.282 43.292 42.059 -0.082 0.000 1.466 79 L HN 1.015 nan 8.230 nan 0.000 0.409 80 G N -0.890 107.784 108.800 -0.210 0.000 2.588 80 G HA2 0.705 4.677 3.960 0.019 0.000 0.281 80 G HA3 0.705 4.677 3.960 0.019 0.000 0.281 80 G C -1.564 173.215 174.900 -0.202 0.000 1.223 80 G CA -0.037 44.961 45.100 -0.170 0.000 0.871 80 G HN 0.808 nan 8.290 nan 0.000 0.492 81 S N -1.958 113.656 115.700 -0.145 0.000 2.740 81 S HA 0.944 5.425 4.470 0.019 0.000 0.300 81 S C -0.168 174.379 174.600 -0.087 0.000 1.147 81 S CA -0.055 58.074 58.200 -0.118 0.000 0.871 81 S CB 1.839 64.990 63.200 -0.081 0.000 1.173 81 S HN 1.706 nan 8.310 nan 0.000 0.510 82 G N -0.383 108.381 108.800 -0.059 0.000 2.660 82 G HA2 0.600 4.572 3.960 0.019 0.000 0.290 82 G HA3 0.600 4.572 3.960 0.019 0.000 0.290 82 G C -2.126 172.763 174.900 -0.019 0.000 1.432 82 G CA -0.484 44.594 45.100 -0.036 0.000 0.807 82 G HN 0.631 nan 8.290 nan 0.000 0.485 83 V N 1.102 121.013 119.914 -0.005 0.000 2.483 83 V HA 0.368 4.500 4.120 0.019 0.000 0.297 83 V C 0.033 176.132 176.094 0.007 0.000 1.027 83 V CA -0.571 61.730 62.300 0.002 0.000 0.855 83 V CB 1.589 33.418 31.823 0.010 0.000 0.995 83 V HN 0.668 nan 8.190 nan 0.000 0.424 84 I N 6.076 126.646 120.570 0.000 0.000 2.494 84 I HA 0.057 4.239 4.170 0.019 0.000 0.289 84 I C 1.288 177.415 176.117 0.017 0.000 1.106 84 I CA 0.046 61.345 61.300 -0.002 0.000 1.369 84 I CB 0.860 38.849 38.000 -0.019 0.000 1.410 84 I HN 0.628 nan 8.210 nan 0.000 0.523 85 M N 3.961 123.586 119.600 0.042 0.000 2.388 85 M HA 0.062 4.553 4.480 0.019 0.000 0.265 85 M C 0.205 176.538 176.300 0.055 0.000 1.088 85 M CA 0.938 56.269 55.300 0.052 0.000 1.134 85 M CB -1.178 31.463 32.600 0.068 0.000 1.384 85 M HN 0.667 nan 8.290 nan 0.000 0.447 86 D N -2.568 117.873 120.400 0.069 0.000 2.665 86 D HA 0.126 4.777 4.640 0.019 0.000 0.287 86 D C 0.237 176.562 176.300 0.043 0.000 1.266 86 D CA -0.549 53.489 54.000 0.062 0.000 0.830 86 D CB 0.636 41.488 40.800 0.087 0.000 1.356 86 D HN -0.269 nan 8.370 nan 0.000 0.437 87 Q N -0.238 119.580 119.800 0.030 0.000 2.297 87 Q HA -0.076 4.275 4.340 0.019 0.000 0.208 87 Q C 1.426 177.416 176.000 -0.017 0.000 0.981 87 Q CA 1.148 56.953 55.803 0.004 0.000 0.876 87 Q CB -0.175 28.569 28.738 0.010 0.000 0.921 87 Q HN 0.514 nan 8.270 nan 0.000 0.446 88 R N -0.787 119.721 120.500 0.015 0.000 2.316 88 R HA 0.024 4.376 4.340 0.019 0.000 0.202 88 R C 1.137 177.299 176.300 -0.232 0.000 1.029 88 R CA 0.628 56.699 56.100 -0.049 0.000 1.018 88 R CB 0.081 30.436 30.300 0.091 0.000 0.888 88 R HN 0.304 nan 8.270 nan 0.000 0.471 89 G N 0.101 108.786 108.800 -0.192 0.000 2.130 89 G HA2 -0.286 3.686 3.960 0.019 0.000 0.216 89 G HA3 -0.286 3.686 3.960 0.019 0.000 0.216 89 G C -0.408 174.287 174.900 -0.340 0.000 0.999 89 G CA -0.529 44.398 45.100 -0.288 0.000 0.686 89 G HN 0.307 nan 8.290 nan 0.000 0.515 90 Y N -0.394 119.868 120.300 -0.065 0.000 2.316 90 Y HA 0.656 5.217 4.550 0.019 0.000 0.331 90 Y C 1.111 176.984 175.900 -0.045 0.000 1.083 90 Y CA -0.372 57.699 58.100 -0.048 0.000 1.206 90 Y CB 0.908 39.350 38.460 -0.030 0.000 1.195 90 Y HN 0.157 nan 8.280 nan 0.000 0.497 91 I N 4.689 125.319 120.570 0.099 0.000 2.545 91 I HA 0.360 4.541 4.170 0.019 0.000 0.292 91 I C -0.758 175.391 176.117 0.053 0.000 1.040 91 I CA -0.683 60.643 61.300 0.044 0.000 1.068 91 I CB 2.019 40.013 38.000 -0.010 0.000 1.251 91 I HN 0.440 nan 8.210 nan 0.000 0.424 92 I N 4.212 124.806 120.570 0.040 0.000 2.385 92 I HA 0.455 4.636 4.170 0.019 0.000 0.294 92 I C 0.216 176.340 176.117 0.012 0.000 0.988 92 I CA 0.094 61.414 61.300 0.033 0.000 1.265 92 I CB 1.959 39.983 38.000 0.040 0.000 1.388 92 I HN 0.586 nan 8.210 nan 0.000 0.480 93 T N 4.070 118.625 114.554 0.002 0.000 2.647 93 T HA 0.360 4.722 4.350 0.019 0.000 0.295 93 T C -1.059 173.623 174.700 -0.030 0.000 1.126 93 T CA -0.719 61.365 62.100 -0.027 0.000 1.040 93 T CB 1.296 70.133 68.868 -0.052 0.000 1.472 93 T HN 0.624 nan 8.240 nan 0.000 0.500 94 N N 0.990 119.637 118.700 -0.089 0.000 2.487 94 N HA 0.326 5.077 4.740 0.019 0.000 0.292 94 N C 0.949 176.394 175.510 -0.109 0.000 1.108 94 N CA -0.646 52.353 53.050 -0.085 0.000 0.956 94 N CB 1.522 39.895 38.487 -0.189 0.000 1.176 94 N HN 0.565 nan 8.380 nan 0.000 0.484 95 K N 1.446 121.845 120.400 -0.001 0.000 2.057 95 K HA -0.215 4.117 4.320 0.019 0.000 0.207 95 K C 1.880 178.488 176.600 0.014 0.000 1.049 95 K CA 1.330 57.627 56.287 0.016 0.000 0.931 95 K CB -0.116 32.419 32.500 0.060 0.000 0.714 95 K HN 0.708 nan 8.250 nan 0.000 0.440 96 H N -0.478 118.607 119.070 0.025 0.000 2.489 96 H HA -0.071 4.497 4.556 0.019 0.000 0.295 96 H C 1.750 177.087 175.328 0.015 0.000 1.082 96 H CA 1.271 57.331 56.048 0.021 0.000 1.295 96 H CB -0.438 29.339 29.762 0.025 0.000 1.380 96 H HN 0.071 nan 8.280 nan 0.000 0.548 97 V N 1.978 121.640 119.914 -0.420 0.000 2.453 97 V HA -0.187 3.945 4.120 0.019 0.000 0.247 97 V C 2.420 178.453 176.094 -0.102 0.000 1.048 97 V CA 1.656 63.791 62.300 -0.276 0.000 1.049 97 V CB -0.405 31.227 31.823 -0.320 0.000 0.672 97 V HN 0.523 nan 8.190 nan 0.000 0.457 98 I N -2.487 118.039 120.570 -0.073 0.000 3.883 98 I HA 0.273 4.455 4.170 0.019 0.000 0.326 98 I C 0.547 176.665 176.117 0.002 0.000 1.283 98 I CA -0.707 60.578 61.300 -0.024 0.000 1.161 98 I CB -1.006 36.983 38.000 -0.018 0.000 1.012 98 I HN 0.010 nan 8.210 nan 0.000 0.421 99 N N 3.296 122.004 118.700 0.013 0.000 2.357 99 N HA -0.085 4.666 4.740 0.019 0.000 0.257 99 N C 0.193 175.716 175.510 0.022 0.000 1.250 99 N CA 0.991 54.056 53.050 0.026 0.000 0.862 99 N CB -0.066 38.447 38.487 0.044 0.000 1.066 99 N HN 0.288 nan 8.380 nan 0.000 0.468 100 D N -1.652 118.759 120.400 0.020 0.000 2.911 100 D HA -0.205 4.447 4.640 0.019 0.000 0.227 100 D C -0.315 175.993 176.300 0.014 0.000 1.164 100 D CA 0.773 54.783 54.000 0.016 0.000 0.782 100 D CB -1.195 39.615 40.800 0.016 0.000 1.094 100 D HN 0.625 nan 8.370 nan 0.000 0.425 101 A N 0.398 123.227 122.820 0.015 0.000 2.440 101 A HA 0.193 4.525 4.320 0.019 0.000 0.251 101 A C 1.182 178.774 177.584 0.014 0.000 1.089 101 A CA 0.002 52.049 52.037 0.016 0.000 0.779 101 A CB 0.625 19.638 19.000 0.020 0.000 1.022 101 A HN -0.042 nan 8.150 nan 0.000 0.492 102 D N -0.127 120.279 120.400 0.010 0.000 2.271 102 D HA 0.032 4.684 4.640 0.019 0.000 0.206 102 D C 0.561 176.869 176.300 0.013 0.000 0.967 102 D CA 1.158 55.163 54.000 0.007 0.000 0.867 102 D CB 0.410 41.208 40.800 -0.003 0.000 0.960 102 D HN 0.710 nan 8.370 nan 0.000 0.509 103 Q N 0.276 120.087 119.800 0.018 0.000 2.309 103 Q HA 0.413 4.765 4.340 0.019 0.000 0.273 103 Q C -1.771 174.253 176.000 0.041 0.000 1.040 103 Q CA -0.472 55.347 55.803 0.026 0.000 0.834 103 Q CB 1.927 30.678 28.738 0.021 0.000 1.345 103 Q HN -0.064 nan 8.270 nan 0.000 0.414 104 I N 4.426 125.024 120.570 0.048 0.000 2.362 104 I HA 0.393 4.575 4.170 0.019 0.000 0.289 104 I C -0.525 175.646 176.117 0.090 0.000 0.994 104 I CA -0.816 60.522 61.300 0.063 0.000 1.158 104 I CB 1.362 39.388 38.000 0.043 0.000 1.315 104 I HN 0.500 nan 8.210 nan 0.000 0.451 105 I N 7.134 127.788 120.570 0.140 0.000 2.441 105 I HA 0.411 4.593 4.170 0.019 0.000 0.295 105 I C -0.140 176.125 176.117 0.246 0.000 0.994 105 I CA -0.775 60.636 61.300 0.185 0.000 1.144 105 I CB 1.939 40.044 38.000 0.175 0.000 1.314 105 I HN 0.129 nan 8.210 nan 0.000 0.445 106 V N 5.315 125.366 119.914 0.229 0.000 2.409 106 V HA 0.687 4.818 4.120 0.019 0.000 0.291 106 V C 0.167 176.431 176.094 0.282 0.000 1.020 106 V CA -0.631 61.798 62.300 0.215 0.000 0.848 106 V CB 1.690 33.603 31.823 0.150 0.000 0.990 106 V HN 0.871 nan 8.190 nan 0.000 0.430 107 A N 5.863 128.840 122.820 0.262 0.000 2.318 107 A HA 0.868 5.199 4.320 0.019 0.000 0.317 107 A C -0.989 176.700 177.584 0.176 0.000 1.159 107 A CA -0.456 51.723 52.037 0.236 0.000 0.799 107 A CB 0.842 20.026 19.000 0.307 0.000 1.194 107 A HN 0.656 nan 8.150 nan 0.000 0.479 108 L N 1.353 122.680 121.223 0.173 0.000 2.399 108 L HA 0.333 4.685 4.340 0.019 0.000 0.265 108 L C 1.470 178.396 176.870 0.092 0.000 1.089 108 L CA -0.005 54.916 54.840 0.135 0.000 0.802 108 L CB 0.813 42.977 42.059 0.176 0.000 1.180 108 L HN 0.720 nan 8.230 nan 0.000 0.454 109 Q N 0.759 120.601 119.800 0.069 0.000 2.291 109 Q HA -0.147 4.204 4.340 0.019 0.000 0.206 109 Q C 0.927 176.955 176.000 0.047 0.000 0.976 109 Q CA 1.025 56.860 55.803 0.053 0.000 0.875 109 Q CB -0.390 28.373 28.738 0.041 0.000 0.927 109 Q HN 0.801 nan 8.270 nan 0.000 0.450 110 D N -1.671 118.760 120.400 0.052 0.000 2.349 110 D HA 0.111 4.763 4.640 0.019 0.000 0.224 110 D C 1.135 177.453 176.300 0.030 0.000 1.029 110 D CA 0.786 54.810 54.000 0.041 0.000 0.879 110 D CB 0.083 40.910 40.800 0.045 0.000 0.906 110 D HN 0.209 nan 8.370 nan 0.000 0.528 111 G N -0.059 108.759 108.800 0.032 0.000 2.259 111 G HA2 -0.280 3.691 3.960 0.019 0.000 0.217 111 G HA3 -0.280 3.691 3.960 0.019 0.000 0.217 111 G C 0.345 175.229 174.900 -0.027 0.000 1.001 111 G CA -0.279 44.825 45.100 0.006 0.000 0.627 111 G HN 0.414 nan 8.290 nan 0.000 0.501 112 R N 0.387 120.871 120.500 -0.027 0.000 2.491 112 R HA 0.489 4.840 4.340 0.019 0.000 0.283 112 R C -0.184 176.003 176.300 -0.187 0.000 1.072 112 R CA 0.113 56.114 56.100 -0.164 0.000 1.048 112 R CB 1.334 31.562 30.300 -0.120 0.000 0.983 112 R HN 0.132 nan 8.270 nan 0.000 0.450 113 V N 4.398 124.079 119.914 -0.389 0.000 2.628 113 V HA 0.560 4.691 4.120 0.019 0.000 0.306 113 V C -0.672 175.157 176.094 -0.443 0.000 1.045 113 V CA -0.659 61.512 62.300 -0.215 0.000 0.905 113 V CB 1.457 33.206 31.823 -0.123 0.000 0.997 113 V HN 0.528 nan 8.190 nan 0.000 0.436 114 F N 0.937 120.900 119.950 0.022 0.000 2.626 114 F HA 0.534 5.072 4.527 0.017 0.000 0.311 114 F C -0.032 175.778 175.800 0.015 0.000 1.088 114 F CA -0.827 57.179 58.000 0.010 0.000 0.949 114 F CB 1.893 40.894 39.000 0.001 0.000 1.322 114 F HN 0.529 nan 8.300 nan 0.000 0.461 115 E N 1.501 121.831 120.200 0.217 0.000 2.197 115 E HA 0.718 5.079 4.350 0.019 0.000 0.281 115 E C -1.235 175.433 176.600 0.113 0.000 0.995 115 E CA -0.591 55.883 56.400 0.124 0.000 0.808 115 E CB 1.349 31.095 29.700 0.076 0.000 1.093 115 E HN 0.744 nan 8.360 nan 0.000 0.394 116 A N 4.161 127.026 122.820 0.075 0.000 2.320 116 A HA 0.534 4.865 4.320 0.019 0.000 0.334 116 A C -1.169 176.425 177.584 0.016 0.000 1.147 116 A CA -0.819 51.235 52.037 0.029 0.000 0.820 116 A CB 1.000 20.012 19.000 0.019 0.000 1.218 116 A HN 0.653 nan 8.150 nan 0.000 0.482 117 L N 1.881 123.100 121.223 -0.006 0.000 2.289 117 L HA 0.600 4.952 4.340 0.019 0.000 0.285 117 L C -0.582 176.295 176.870 0.012 0.000 1.049 117 L CA -0.571 54.271 54.840 0.002 0.000 0.804 117 L CB 1.290 43.344 42.059 -0.009 0.000 1.195 117 L HN 0.632 nan 8.230 nan 0.000 0.428 118 L N 6.103 127.339 121.223 0.021 0.000 2.325 118 L HA 0.240 4.591 4.340 0.019 0.000 0.284 118 L C 0.528 177.421 176.870 0.039 0.000 1.089 118 L CA 0.408 55.264 54.840 0.027 0.000 0.836 118 L CB 1.029 43.102 42.059 0.023 0.000 1.184 118 L HN 0.672 nan 8.230 nan 0.000 0.444 119 V N 4.727 124.677 119.914 0.060 0.000 2.407 119 V HA 0.331 4.462 4.120 0.019 0.000 0.245 119 V C 1.244 177.368 176.094 0.050 0.000 1.041 119 V CA 1.234 63.582 62.300 0.079 0.000 1.040 119 V CB -0.876 31.036 31.823 0.149 0.000 0.671 119 V HN 0.992 nan 8.190 nan 0.000 0.455 120 G N -1.016 107.808 108.800 0.039 0.000 2.356 120 G HA2 0.526 4.498 3.960 0.019 0.000 0.294 120 G HA3 0.526 4.498 3.960 0.019 0.000 0.294 120 G C -1.134 173.779 174.900 0.022 0.000 1.423 120 G CA 0.222 45.337 45.100 0.025 0.000 0.806 120 G HN 0.577 nan 8.290 nan 0.000 0.527 121 S N -1.097 114.614 115.700 0.017 0.000 2.596 121 S HA 0.789 5.271 4.470 0.019 0.000 0.270 121 S C -2.095 172.514 174.600 0.016 0.000 1.155 121 S CA -0.614 57.597 58.200 0.019 0.000 0.827 121 S CB 2.616 65.829 63.200 0.022 0.000 1.130 121 S HN 1.008 nan 8.310 nan 0.000 0.467 122 D N -0.298 120.114 120.400 0.020 0.000 2.602 122 D HA 0.543 5.195 4.640 0.019 0.000 0.245 122 D C 0.558 176.874 176.300 0.027 0.000 1.325 122 D CA -0.419 53.590 54.000 0.016 0.000 0.952 122 D CB 1.860 42.663 40.800 0.006 0.000 1.317 122 D HN 0.326 nan 8.370 nan 0.000 0.577 123 S N 2.506 118.221 115.700 0.025 0.000 2.368 123 S HA -0.116 4.365 4.470 0.019 0.000 0.225 123 S C 1.958 176.576 174.600 0.030 0.000 1.030 123 S CA 0.709 58.929 58.200 0.033 0.000 0.999 123 S CB -0.165 63.049 63.200 0.025 0.000 0.844 123 S HN 0.594 nan 8.310 nan 0.000 0.459 124 L N 1.242 122.471 121.223 0.011 0.000 2.042 124 L HA -0.127 4.224 4.340 0.019 0.000 0.210 124 L C 2.599 179.466 176.870 -0.005 0.000 1.076 124 L CA 1.634 56.471 54.840 -0.004 0.000 0.749 124 L CB -1.145 40.900 42.059 -0.022 0.000 0.893 124 L HN 0.485 nan 8.230 nan 0.000 0.432 125 T N -5.694 108.862 114.554 0.005 0.000 3.069 125 T HA 0.054 4.416 4.350 0.019 0.000 0.252 125 T C 0.723 175.476 174.700 0.089 0.000 1.053 125 T CA 0.236 62.344 62.100 0.013 0.000 0.964 125 T CB 0.103 68.966 68.868 -0.008 0.000 1.005 125 T HN 0.256 nan 8.240 nan 0.000 0.532 126 D N 0.340 120.796 120.400 0.093 0.000 2.772 126 D HA -0.147 4.505 4.640 0.019 0.000 0.233 126 D C -0.587 175.784 176.300 0.119 0.000 1.143 126 D CA 0.420 54.501 54.000 0.135 0.000 0.700 126 D CB -1.813 39.111 40.800 0.205 0.000 1.076 126 D HN 0.590 nan 8.370 nan 0.000 0.430 127 L N -0.575 120.693 121.223 0.074 0.000 2.334 127 L HA 0.859 5.211 4.340 0.019 0.000 0.272 127 L C 0.460 177.350 176.870 0.033 0.000 1.020 127 L CA -0.454 54.418 54.840 0.053 0.000 0.812 127 L CB 1.831 43.916 42.059 0.044 0.000 1.264 127 L HN 0.163 nan 8.230 nan 0.000 0.439 128 A N 2.068 124.902 122.820 0.023 0.000 2.539 128 A HA 0.807 5.139 4.320 0.019 0.000 0.296 128 A C -1.480 176.119 177.584 0.025 0.000 1.073 128 A CA -0.466 51.582 52.037 0.019 0.000 0.700 128 A CB 2.027 21.032 19.000 0.008 0.000 1.296 128 A HN 0.327 nan 8.150 nan 0.000 0.405 129 V N 2.211 122.147 119.914 0.036 0.000 2.495 129 V HA 0.556 4.688 4.120 0.019 0.000 0.298 129 V C -0.383 175.756 176.094 0.075 0.000 1.031 129 V CA -0.308 62.031 62.300 0.065 0.000 0.871 129 V CB 1.335 33.204 31.823 0.077 0.000 0.988 129 V HN 0.772 nan 8.190 nan 0.000 0.432 130 L N 3.741 125.006 121.223 0.071 0.000 2.319 130 L HA 0.756 5.108 4.340 0.019 0.000 0.267 130 L C -0.287 176.587 176.870 0.005 0.000 1.011 130 L CA -0.890 53.970 54.840 0.033 0.000 0.818 130 L CB 1.908 43.968 42.059 0.000 0.000 1.316 130 L HN 0.375 nan 8.230 nan 0.000 0.432 131 K N 2.813 123.169 120.400 -0.073 0.000 2.397 131 K HA 0.606 4.938 4.320 0.019 0.000 0.253 131 K C -1.279 175.189 176.600 -0.221 0.000 0.932 131 K CA -0.465 55.676 56.287 -0.243 0.000 0.795 131 K CB 2.033 34.372 32.500 -0.268 0.000 1.159 131 K HN 0.642 nan 8.250 nan 0.000 0.424 132 I N 0.361 120.744 120.570 -0.311 0.000 2.646 132 I HA 0.489 4.671 4.170 0.019 0.000 0.299 132 I C -0.172 175.734 176.117 -0.352 0.000 1.036 132 I CA -0.854 60.244 61.300 -0.338 0.000 1.074 132 I CB 2.012 39.665 38.000 -0.579 0.000 1.258 132 I HN 0.317 nan 8.210 nan 0.000 0.430 133 N N 4.732 123.302 118.700 -0.217 0.000 2.678 133 N HA 0.483 5.234 4.740 0.019 0.000 0.231 133 N C -0.926 174.556 175.510 -0.046 0.000 1.038 133 N CA -0.099 52.877 53.050 -0.124 0.000 0.932 133 N CB 1.425 39.893 38.487 -0.031 0.000 1.176 133 N HN 0.902 nan 8.380 nan 0.000 0.511 134 A N 2.557 125.296 122.820 -0.135 0.000 2.303 134 A HA 0.493 4.824 4.320 0.019 0.000 0.317 134 A C 0.985 178.612 177.584 0.072 0.000 1.149 134 A CA -0.437 51.632 52.037 0.053 0.000 0.822 134 A CB 0.915 19.859 19.000 -0.094 0.000 1.131 134 A HN 0.598 nan 8.150 nan 0.000 0.493 135 T N 1.490 116.122 114.554 0.130 0.000 2.925 135 T HA 0.082 4.443 4.350 0.019 0.000 0.245 135 T C 1.648 176.381 174.700 0.056 0.000 1.025 135 T CA 1.310 63.453 62.100 0.073 0.000 1.149 135 T CB -0.166 68.743 68.868 0.068 0.000 0.866 135 T HN 0.839 nan 8.240 nan 0.000 0.437 136 G N 0.634 109.477 108.800 0.072 0.000 3.262 136 G HA2 0.471 4.442 3.960 0.019 0.000 0.228 136 G HA3 0.471 4.442 3.960 0.019 0.000 0.228 136 G C 0.570 175.496 174.900 0.043 0.000 1.197 136 G CA 0.133 45.264 45.100 0.051 0.000 0.819 136 G HN 0.792 nan 8.290 nan 0.000 0.531 137 G N -0.756 108.065 108.800 0.035 0.000 2.712 137 G HA2 -0.053 3.918 3.960 0.019 0.000 0.686 137 G HA3 -0.053 3.918 3.960 0.019 0.000 0.686 137 G C -0.828 174.087 174.900 0.025 0.000 1.181 137 G CA -0.819 44.294 45.100 0.021 0.000 0.762 137 G HN 0.547 nan 8.290 nan 0.000 0.641 138 L N 2.871 124.097 121.223 0.004 0.000 2.381 138 L HA 0.640 4.991 4.340 0.019 0.000 0.268 138 L C -1.812 175.060 176.870 0.004 0.000 0.997 138 L CA -2.140 52.699 54.840 -0.002 0.000 0.818 138 L CB 2.791 44.820 42.059 -0.050 0.000 1.310 138 L HN 0.522 nan 8.230 nan 0.000 0.416 139 P HA 0.194 nan 4.420 nan 0.000 0.278 139 P C -0.926 176.376 177.300 0.003 0.000 1.238 139 P CA -0.217 62.890 63.100 0.011 0.000 0.794 139 P CB 1.234 32.945 31.700 0.019 0.000 0.955 140 T N -0.132 114.424 114.554 0.003 0.000 2.887 140 T HA 0.477 4.838 4.350 0.019 0.000 0.288 140 T C 0.044 174.743 174.700 -0.003 0.000 1.021 140 T CA -0.969 61.132 62.100 0.002 0.000 1.000 140 T CB 1.073 69.945 68.868 0.006 0.000 1.034 140 T HN 0.207 nan 8.240 nan 0.000 0.467 141 I N 2.998 123.565 120.570 -0.005 0.000 2.588 141 I HA 0.343 4.524 4.170 0.019 0.000 0.283 141 I C -2.306 173.792 176.117 -0.030 0.000 1.119 141 I CA -1.995 59.295 61.300 -0.018 0.000 1.419 141 I CB 0.437 38.425 38.000 -0.019 0.000 1.394 141 I HN 0.510 nan 8.210 nan 0.000 0.562 142 P HA 0.313 nan 4.420 nan 0.000 0.271 142 P C -1.092 176.146 177.300 -0.104 0.000 1.220 142 P CA 0.228 63.293 63.100 -0.058 0.000 0.768 142 P CB 0.335 32.001 31.700 -0.057 0.000 0.848 143 I N 2.899 123.413 120.570 -0.093 0.000 2.478 143 I HA 0.283 4.465 4.170 0.019 0.000 0.287 143 I C -0.094 175.963 176.117 -0.100 0.000 1.042 143 I CA -0.697 60.517 61.300 -0.144 0.000 1.067 143 I CB 1.915 39.890 38.000 -0.040 0.000 1.233 143 I HN 0.212 nan 8.210 nan 0.000 0.431 144 N N 5.152 123.752 118.700 -0.166 0.000 2.546 144 N HA 0.353 5.104 4.740 0.019 0.000 0.238 144 N C 0.607 176.149 175.510 0.053 0.000 0.984 144 N CA -0.242 52.773 53.050 -0.057 0.000 0.935 144 N CB 1.867 40.310 38.487 -0.073 0.000 1.122 144 N HN 0.753 nan 8.380 nan 0.000 0.510 145 A N 4.113 127.008 122.820 0.125 0.000 2.076 145 A HA -0.091 4.240 4.320 0.019 0.000 0.220 145 A C 1.850 179.546 177.584 0.187 0.000 1.160 145 A CA 1.137 53.304 52.037 0.218 0.000 0.653 145 A CB -0.061 19.014 19.000 0.125 0.000 0.801 145 A HN 0.735 nan 8.150 nan 0.000 0.455 146 R N -1.532 119.042 120.500 0.123 0.000 2.317 146 R HA 0.125 4.477 4.340 0.019 0.000 0.208 146 R C 0.571 176.933 176.300 0.103 0.000 0.914 146 R CA -0.146 56.010 56.100 0.094 0.000 1.060 146 R CB 0.103 30.438 30.300 0.059 0.000 1.015 146 R HN 0.305 nan 8.270 nan 0.000 0.498 147 R N 0.755 121.334 120.500 0.131 0.000 2.410 147 R HA 0.262 4.614 4.340 0.019 0.000 0.288 147 R C -1.056 175.337 176.300 0.155 0.000 1.051 147 R CA -0.095 56.061 56.100 0.093 0.000 1.021 147 R CB 1.118 31.426 30.300 0.013 0.000 1.032 147 R HN -0.201 nan 8.270 nan 0.000 0.481 148 V N 6.920 126.845 119.914 0.019 0.000 2.588 148 V HA 0.468 4.599 4.120 0.019 0.000 0.304 148 V C -2.099 173.831 176.094 -0.273 0.000 1.042 148 V CA -1.890 60.368 62.300 -0.069 0.000 0.877 148 V CB 2.030 33.766 31.823 -0.145 0.000 0.996 148 V HN 0.906 nan 8.190 nan 0.000 0.425 149 P HA 0.265 nan 4.420 nan 0.000 0.271 149 P C -1.037 176.081 177.300 -0.302 0.000 1.216 149 P CA 0.045 63.058 63.100 -0.146 0.000 0.776 149 P CB 0.603 32.301 31.700 -0.004 0.000 0.881 150 H N 0.395 119.487 119.070 0.036 0.000 2.622 150 H HA 0.427 4.994 4.556 0.019 0.000 0.363 150 H C 0.355 175.692 175.328 0.016 0.000 1.151 150 H CA -1.089 54.974 56.048 0.026 0.000 1.184 150 H CB 1.293 31.067 29.762 0.020 0.000 1.643 150 H HN 0.283 nan 8.280 nan 0.000 0.531 151 I N 2.112 122.774 120.570 0.154 0.000 2.683 151 I HA -0.016 4.165 4.170 0.019 0.000 0.286 151 I C 1.247 177.402 176.117 0.063 0.000 1.175 151 I CA 1.464 62.811 61.300 0.078 0.000 1.429 151 I CB 0.305 38.340 38.000 0.058 0.000 1.371 151 I HN 1.095 nan 8.210 nan 0.000 0.569 152 G N 4.001 112.821 108.800 0.034 0.000 2.232 152 G HA2 -0.213 3.759 3.960 0.019 0.000 0.226 152 G HA3 -0.213 3.759 3.960 0.019 0.000 0.226 152 G C 0.020 174.934 174.900 0.023 0.000 0.996 152 G CA -0.462 44.652 45.100 0.023 0.000 0.626 152 G HN 0.579 nan 8.290 nan 0.000 0.509 153 D N 0.887 121.309 120.400 0.037 0.000 2.443 153 D HA 0.395 5.046 4.640 0.019 0.000 0.239 153 D C 0.918 177.203 176.300 -0.024 0.000 1.136 153 D CA 0.016 54.029 54.000 0.022 0.000 0.879 153 D CB 1.550 42.368 40.800 0.029 0.000 1.195 153 D HN 0.192 nan 8.370 nan 0.000 0.443 154 V N 2.590 122.476 119.914 -0.047 0.000 2.637 154 V HA 0.253 4.385 4.120 0.019 0.000 0.296 154 V C 0.526 176.520 176.094 -0.167 0.000 1.046 154 V CA -0.149 62.072 62.300 -0.132 0.000 1.066 154 V CB 1.091 32.800 31.823 -0.191 0.000 0.968 154 V HN 0.389 nan 8.190 nan 0.000 0.483 155 V N 3.824 123.626 119.914 -0.188 0.000 3.007 155 V HA 0.707 4.839 4.120 0.019 0.000 0.311 155 V C -0.917 175.064 176.094 -0.189 0.000 1.120 155 V CA -0.986 61.217 62.300 -0.161 0.000 0.980 155 V CB 2.185 33.950 31.823 -0.097 0.000 1.033 155 V HN 0.588 nan 8.190 nan 0.000 0.429 156 L N 2.622 123.754 121.223 -0.151 0.000 2.362 156 L HA 0.888 5.239 4.340 0.019 0.000 0.275 156 L C 0.289 177.114 176.870 -0.075 0.000 0.998 156 L CA -0.814 53.954 54.840 -0.120 0.000 0.820 156 L CB 1.902 43.901 42.059 -0.101 0.000 1.270 156 L HN 0.982 nan 8.230 nan 0.000 0.415 157 A N 5.026 127.809 122.820 -0.061 0.000 2.301 157 A HA 0.816 5.148 4.320 0.019 0.000 0.312 157 A C -0.512 177.053 177.584 -0.032 0.000 1.182 157 A CA -0.351 51.659 52.037 -0.045 0.000 0.826 157 A CB 0.440 19.411 19.000 -0.048 0.000 1.134 157 A HN 0.672 nan 8.150 nan 0.000 0.501 158 I N 2.288 122.842 120.570 -0.027 0.000 2.447 158 I HA 0.658 4.839 4.170 0.019 0.000 0.287 158 I C 0.521 176.624 176.117 -0.023 0.000 1.023 158 I CA -0.200 61.088 61.300 -0.019 0.000 1.083 158 I CB 2.055 40.045 38.000 -0.016 0.000 1.245 158 I HN 0.848 nan 8.210 nan 0.000 0.434 159 G N 3.937 112.723 108.800 -0.023 0.000 2.490 159 G HA2 0.187 4.159 3.960 0.019 0.000 0.308 159 G HA3 0.187 4.159 3.960 0.019 0.000 0.308 159 G C -1.690 173.191 174.900 -0.033 0.000 1.286 159 G CA -0.462 44.617 45.100 -0.036 0.000 0.825 159 G HN 0.446 nan 8.290 nan 0.000 0.479 160 N N 1.585 120.253 118.700 -0.052 0.000 2.818 160 N HA 0.401 5.152 4.740 0.019 0.000 0.301 160 N C -2.523 172.959 175.510 -0.045 0.000 1.821 160 N CA -1.687 51.340 53.050 -0.038 0.000 0.930 160 N CB 1.300 39.745 38.487 -0.070 0.000 1.263 160 N HN 0.261 nan 8.380 nan 0.000 0.487 161 P HA -0.015 nan 4.420 nan 0.000 0.267 161 P C -0.410 176.885 177.300 -0.009 0.000 1.205 161 P CA 0.407 63.438 63.100 -0.115 0.000 0.765 161 P CB 0.195 31.869 31.700 -0.044 0.000 0.828 162 Y N 0.662 120.996 120.300 0.057 0.000 3.978 162 Y HA -0.320 4.239 4.550 0.015 0.000 0.219 162 Y C 1.328 177.261 175.900 0.054 0.000 1.153 162 Y CA 1.025 59.160 58.100 0.058 0.000 1.718 162 Y CB -2.822 35.668 38.460 0.050 0.000 1.541 162 Y HN 0.487 nan 8.280 nan 0.000 0.640 163 N N -0.614 118.162 118.700 0.125 0.000 2.714 163 N HA -0.247 4.505 4.740 0.019 0.000 0.250 163 N C 0.517 176.104 175.510 0.129 0.000 1.117 163 N CA 1.316 54.443 53.050 0.129 0.000 0.719 163 N CB -1.097 37.485 38.487 0.158 0.000 1.081 163 N HN 0.707 nan 8.380 nan 0.000 0.557 164 L N -1.324 119.977 121.223 0.130 0.000 2.362 164 L HA 0.151 4.503 4.340 0.019 0.000 0.219 164 L C 1.536 178.455 176.870 0.081 0.000 1.134 164 L CA 0.824 55.728 54.840 0.107 0.000 0.807 164 L CB -0.627 41.501 42.059 0.115 0.000 0.927 164 L HN 0.539 nan 8.230 nan 0.000 0.447 165 G N -0.394 108.453 108.800 0.078 0.000 2.497 165 G HA2 -0.187 3.784 3.960 0.019 0.000 0.686 165 G HA3 -0.187 3.784 3.960 0.019 0.000 0.686 165 G C -0.711 174.218 174.900 0.048 0.000 1.288 165 G CA -0.787 44.353 45.100 0.067 0.000 0.899 165 G HN 0.071 nan 8.290 nan 0.000 0.608 166 Q N -0.220 119.603 119.800 0.039 0.000 2.304 166 Q HA 0.387 4.738 4.340 0.019 0.000 0.315 166 Q C -0.172 175.844 176.000 0.026 0.000 1.075 166 Q CA 1.135 56.953 55.803 0.025 0.000 0.988 166 Q CB 0.138 28.890 28.738 0.023 0.000 1.146 166 Q HN 0.597 nan 8.270 nan 0.000 0.383 167 T N 5.278 119.843 114.554 0.019 0.000 2.881 167 T HA 0.476 4.837 4.350 0.019 0.000 0.290 167 T C -0.799 173.909 174.700 0.013 0.000 1.000 167 T CA -0.660 61.453 62.100 0.023 0.000 0.978 167 T CB 0.776 69.662 68.868 0.031 0.000 0.997 167 T HN 0.409 nan 8.240 nan 0.000 0.443 168 I N 4.158 124.738 120.570 0.016 0.000 2.354 168 I HA 0.460 4.642 4.170 0.019 0.000 0.292 168 I C 0.747 176.869 176.117 0.008 0.000 0.989 168 I CA -0.713 60.593 61.300 0.010 0.000 1.188 168 I CB 0.933 38.946 38.000 0.021 0.000 1.342 168 I HN 0.731 nan 8.210 nan 0.000 0.457 169 T N 3.176 117.724 114.554 -0.009 0.000 2.907 169 T HA 0.556 4.917 4.350 0.019 0.000 0.292 169 T C -0.545 174.129 174.700 -0.042 0.000 1.043 169 T CA -0.843 61.249 62.100 -0.014 0.000 1.003 169 T CB 2.950 71.808 68.868 -0.016 0.000 1.084 169 T HN 0.553 nan 8.240 nan 0.000 0.483 170 Q N 0.783 120.556 119.800 -0.045 0.000 2.342 170 Q HA 0.680 5.032 4.340 0.019 0.000 0.267 170 Q C -0.591 175.356 176.000 -0.088 0.000 1.038 170 Q CA -0.566 55.178 55.803 -0.098 0.000 0.832 170 Q CB 1.795 30.472 28.738 -0.103 0.000 1.323 170 Q HN 1.141 nan 8.270 nan 0.000 0.448 171 G N 2.563 111.293 108.800 -0.118 0.000 2.793 171 G HA2 0.600 4.571 3.960 0.019 0.000 0.248 171 G HA3 0.600 4.571 3.960 0.019 0.000 0.248 171 G C -1.072 173.767 174.900 -0.102 0.000 1.198 171 G CA -0.245 44.801 45.100 -0.090 0.000 0.865 171 G HN 0.725 nan 8.290 nan 0.000 0.534 172 I N -2.265 118.258 120.570 -0.078 0.000 3.174 172 I HA 0.666 4.848 4.170 0.019 0.000 0.313 172 I C -0.941 175.144 176.117 -0.054 0.000 1.155 172 I CA -1.436 59.826 61.300 -0.064 0.000 0.977 172 I CB 2.326 40.302 38.000 -0.040 0.000 1.248 172 I HN 0.363 nan 8.210 nan 0.000 0.453 173 I N 2.390 122.940 120.570 -0.033 0.000 2.436 173 I HA 0.085 4.266 4.170 0.019 0.000 0.289 173 I C 1.017 177.123 176.117 -0.017 0.000 1.083 173 I CA 0.437 61.725 61.300 -0.019 0.000 1.372 173 I CB 1.339 39.342 38.000 0.006 0.000 1.408 173 I HN 0.651 nan 8.210 nan 0.000 0.516 174 S N 4.782 120.460 115.700 -0.037 0.000 2.425 174 S HA 0.277 4.759 4.470 0.019 0.000 0.225 174 S C 0.534 175.125 174.600 -0.014 0.000 1.024 174 S CA 0.562 58.738 58.200 -0.040 0.000 0.951 174 S CB 0.196 63.346 63.200 -0.083 0.000 0.796 174 S HN 0.810 nan 8.310 nan 0.000 0.498 175 A N 0.376 123.200 122.820 0.006 0.000 2.586 175 A HA 0.608 4.939 4.320 0.019 0.000 0.291 175 A C -0.459 177.164 177.584 0.064 0.000 1.062 175 A CA -0.605 51.453 52.037 0.035 0.000 0.666 175 A CB 0.551 19.575 19.000 0.040 0.000 1.281 175 A HN 0.219 nan 8.150 nan 0.000 0.421 176 T N -2.577 112.019 114.554 0.071 0.000 2.858 176 T HA 0.789 5.150 4.350 0.019 0.000 0.285 176 T C 1.113 175.860 174.700 0.078 0.000 1.052 176 T CA 0.289 62.438 62.100 0.082 0.000 1.009 176 T CB 1.144 70.047 68.868 0.059 0.000 1.241 176 T HN 2.671 nan 8.240 nan 0.000 0.542 177 G N 0.731 109.570 108.800 0.065 0.000 2.458 177 G HA2 -0.287 3.684 3.960 0.019 0.000 0.237 177 G HA3 -0.287 3.684 3.960 0.019 0.000 0.237 177 G C 0.643 175.571 174.900 0.047 0.000 1.113 177 G CA 0.235 45.357 45.100 0.037 0.000 0.655 177 G HN 0.887 nan 8.290 nan 0.000 0.513 189 F N -0.114 119.849 119.950 0.022 0.000 2.579 189 F HA 0.634 5.173 4.527 0.020 0.000 0.324 189 F C 0.268 176.139 175.800 0.118 0.000 1.058 189 F CA -0.821 57.227 58.000 0.081 0.000 0.944 189 F CB 1.506 40.577 39.000 0.119 0.000 1.245 189 F HN 0.347 nan 8.300 nan 0.000 0.477 190 L N 1.437 122.888 121.223 0.379 0.000 2.343 190 L HA 0.501 4.853 4.340 0.019 0.000 0.275 190 L C -0.402 176.598 176.870 0.216 0.000 1.056 190 L CA -0.671 54.300 54.840 0.219 0.000 0.804 190 L CB 1.641 43.788 42.059 0.147 0.000 1.203 190 L HN 0.553 nan 8.230 nan 0.000 0.440 191 Q N 1.098 120.953 119.800 0.091 0.000 2.345 191 Q HA 0.546 4.897 4.340 0.019 0.000 0.268 191 Q C -1.164 174.747 176.000 -0.149 0.000 1.054 191 Q CA -0.389 55.340 55.803 -0.123 0.000 0.835 191 Q CB 2.439 31.099 28.738 -0.131 0.000 1.339 191 Q HN 0.636 nan 8.270 nan 0.000 0.447 192 T N 0.545 114.954 114.554 -0.241 0.000 2.894 192 T HA 0.218 4.580 4.350 0.019 0.000 0.309 192 T C -0.975 173.619 174.700 -0.178 0.000 1.208 192 T CA -0.558 61.446 62.100 -0.159 0.000 1.016 192 T CB 1.060 69.861 68.868 -0.112 0.000 1.192 192 T HN 0.763 nan 8.240 nan 0.000 0.491 193 D N 1.659 121.985 120.400 -0.125 0.000 2.368 193 D HA 0.292 4.943 4.640 0.019 0.000 0.218 193 D C 0.707 176.956 176.300 -0.086 0.000 1.112 193 D CA -0.311 53.625 54.000 -0.108 0.000 0.834 193 D CB -0.155 40.596 40.800 -0.081 0.000 0.953 193 D HN 0.622 nan 8.370 nan 0.000 0.505 194 A N 0.548 123.314 122.820 -0.090 0.000 2.491 194 A HA 0.329 4.660 4.320 0.019 0.000 0.261 194 A C 0.608 178.151 177.584 -0.068 0.000 1.101 194 A CA -0.340 51.652 52.037 -0.075 0.000 0.772 194 A CB 0.048 18.999 19.000 -0.081 0.000 1.043 194 A HN 0.151 nan 8.150 nan 0.000 0.501 195 S N 2.277 117.948 115.700 -0.048 0.000 2.596 195 S HA 0.197 4.678 4.470 0.019 0.000 0.298 195 S C 0.137 174.711 174.600 -0.043 0.000 1.255 195 S CA 0.299 58.477 58.200 -0.038 0.000 1.083 195 S CB -0.270 62.923 63.200 -0.012 0.000 0.837 195 S HN 0.474 nan 8.310 nan 0.000 0.499 196 I N 4.216 124.751 120.570 -0.059 0.000 2.569 196 I HA 0.511 4.692 4.170 0.019 0.000 0.296 196 I C 0.214 176.271 176.117 -0.099 0.000 1.028 196 I CA -0.634 60.620 61.300 -0.077 0.000 1.082 196 I CB 1.860 39.805 38.000 -0.091 0.000 1.264 196 I HN 0.555 nan 8.210 nan 0.000 0.429 197 N N 2.521 121.136 118.700 -0.141 0.000 2.774 197 N HA 0.296 5.048 4.740 0.019 0.000 0.264 197 N C -0.750 174.552 175.510 -0.348 0.000 1.415 197 N CA -0.735 52.168 53.050 -0.245 0.000 0.815 197 N CB 1.388 39.756 38.487 -0.198 0.000 1.514 197 N HN 0.442 nan 8.380 nan 0.000 0.523 198 H N 0.325 119.174 119.070 -0.368 0.000 3.125 198 H HA 0.100 4.667 4.556 0.019 0.000 0.310 198 H C 1.301 176.405 175.328 -0.374 0.000 0.980 198 H CA 2.055 57.916 56.048 -0.312 0.000 1.422 198 H CB 0.336 29.930 29.762 -0.280 0.000 1.432 198 H HN 0.971 nan 8.280 nan 0.000 0.577 199 G N 3.437 112.189 108.800 -0.080 0.000 2.253 199 G HA2 -0.278 3.694 3.960 0.019 0.000 0.209 199 G HA3 -0.278 3.694 3.960 0.019 0.000 0.209 199 G C 1.186 176.027 174.900 -0.099 0.000 0.997 199 G CA 0.202 45.236 45.100 -0.109 0.000 0.640 199 G HN 0.554 nan 8.290 nan 0.000 0.496 200 N N 0.720 119.365 118.700 -0.093 0.000 2.424 200 N HA 0.248 5.000 4.740 0.019 0.000 0.178 200 N C 0.924 176.408 175.510 -0.043 0.000 1.060 200 N CA 0.708 53.717 53.050 -0.069 0.000 0.901 200 N CB 0.219 38.663 38.487 -0.071 0.000 0.979 200 N HN 0.318 nan 8.380 nan 0.000 0.451 201 S N -0.317 115.371 115.700 -0.019 0.000 2.544 201 S HA 0.294 4.776 4.470 0.019 0.000 0.290 201 S C 1.343 175.913 174.600 -0.050 0.000 1.276 201 S CA 0.714 58.920 58.200 0.009 0.000 1.075 201 S CB 0.447 63.697 63.200 0.085 0.000 0.849 201 S HN 0.589 nan 8.310 nan 0.000 0.494 202 G N 2.428 111.216 108.800 -0.020 0.000 2.195 202 G HA2 -0.169 3.802 3.960 0.019 0.000 0.246 202 G HA3 -0.169 3.802 3.960 0.019 0.000 0.246 202 G C 0.402 175.290 174.900 -0.020 0.000 0.984 202 G CA -0.135 44.947 45.100 -0.030 0.000 0.633 202 G HN 1.083 nan 8.290 nan 0.000 0.525 203 G N -0.100 108.687 108.800 -0.021 0.000 2.543 203 G HA2 0.770 4.741 3.960 0.019 0.000 0.290 203 G HA3 0.770 4.741 3.960 0.019 0.000 0.290 203 G C 0.333 175.230 174.900 -0.005 0.000 1.310 203 G CA 0.383 45.471 45.100 -0.020 0.000 1.025 203 G HN 1.497 nan 8.290 nan 0.000 0.502 204 A N -1.135 121.679 122.820 -0.010 0.000 2.303 204 A HA 0.647 4.978 4.320 0.019 0.000 0.317 204 A C -0.920 176.655 177.584 -0.015 0.000 1.149 204 A CA -0.436 51.596 52.037 -0.008 0.000 0.822 204 A CB 1.379 20.370 19.000 -0.016 0.000 1.131 204 A HN 0.796 nan 8.150 nan 0.000 0.493 205 L N 3.319 124.536 121.223 -0.011 0.000 2.319 205 L HA 0.633 4.985 4.340 0.019 0.000 0.281 205 L C -0.294 176.551 176.870 -0.042 0.000 1.005 205 L CA -0.338 54.488 54.840 -0.024 0.000 0.828 205 L CB 1.440 43.497 42.059 -0.004 0.000 1.227 205 L HN 0.752 nan 8.230 nan 0.000 0.415 206 V N 2.333 122.210 119.914 -0.061 0.000 2.960 206 V HA 0.771 4.902 4.120 0.019 0.000 0.315 206 V C -0.238 175.804 176.094 -0.086 0.000 1.087 206 V CA -0.766 61.487 62.300 -0.079 0.000 0.982 206 V CB 1.764 33.545 31.823 -0.071 0.000 1.039 206 V HN 0.879 nan 8.190 nan 0.000 0.437 207 N N 1.029 119.677 118.700 -0.087 0.000 2.418 207 N HA 0.237 4.988 4.740 0.019 0.000 0.283 207 N C 1.151 176.625 175.510 -0.061 0.000 1.267 207 N CA -0.022 52.981 53.050 -0.078 0.000 0.975 207 N CB 0.312 38.764 38.487 -0.059 0.000 1.167 207 N HN 0.966 nan 8.380 nan 0.000 0.581 208 S N -1.396 114.282 115.700 -0.036 0.000 2.537 208 S HA -0.030 4.452 4.470 0.019 0.000 0.240 208 S C 1.228 175.869 174.600 0.068 0.000 0.981 208 S CA 0.398 58.627 58.200 0.049 0.000 0.948 208 S CB -0.787 62.504 63.200 0.150 0.000 0.759 208 S HN 0.532 nan 8.310 nan 0.000 0.531 209 L N 0.160 121.394 121.223 0.018 0.000 2.640 209 L HA 0.414 4.765 4.340 0.019 0.000 0.230 209 L C 1.830 178.695 176.870 -0.008 0.000 1.123 209 L CA 0.272 55.118 54.840 0.011 0.000 0.900 209 L CB -0.333 41.723 42.059 -0.004 0.000 1.146 209 L HN 0.523 nan 8.230 nan 0.000 0.484 210 G N 0.460 109.247 108.800 -0.021 0.000 2.176 210 G HA2 -0.251 3.720 3.960 0.019 0.000 0.253 210 G HA3 -0.251 3.720 3.960 0.019 0.000 0.253 210 G C 0.072 174.930 174.900 -0.071 0.000 0.979 210 G CA -0.207 44.873 45.100 -0.034 0.000 0.641 210 G HN 0.445 nan 8.290 nan 0.000 0.530 211 E N -0.078 120.064 120.200 -0.097 0.000 2.338 211 E HA 0.450 4.812 4.350 0.019 0.000 0.272 211 E C 0.419 176.884 176.600 -0.226 0.000 1.029 211 E CA -0.780 55.519 56.400 -0.169 0.000 0.872 211 E CB 1.331 30.919 29.700 -0.187 0.000 1.015 211 E HN 0.251 nan 8.360 nan 0.000 0.417 212 L N 3.772 124.819 121.223 -0.293 0.000 2.513 212 L HA -0.053 4.299 4.340 0.019 0.000 0.272 212 L C 0.430 177.032 176.870 -0.446 0.000 1.187 212 L CA 0.745 55.414 54.840 -0.285 0.000 0.895 212 L CB 0.398 42.322 42.059 -0.224 0.000 1.147 212 L HN 0.729 nan 8.230 nan 0.000 0.483 213 M N 3.377 122.873 119.600 -0.174 0.000 2.571 213 M HA 0.428 4.919 4.480 0.019 0.000 0.259 213 M C 0.712 177.125 176.300 0.187 0.000 1.205 213 M CA 0.616 55.907 55.300 -0.014 0.000 1.138 213 M CB -0.062 32.535 32.600 -0.004 0.000 1.329 213 M HN 0.715 nan 8.290 nan 0.000 0.503 214 G N 0.065 108.935 108.800 0.116 0.000 2.441 214 G HA2 0.481 4.452 3.960 0.019 0.000 0.294 214 G HA3 0.481 4.452 3.960 0.019 0.000 0.294 214 G C -1.708 173.255 174.900 0.105 0.000 1.393 214 G CA -0.624 44.570 45.100 0.157 0.000 0.796 214 G HN -0.027 nan 8.290 nan 0.000 0.494 215 I N 2.181 122.823 120.570 0.119 0.000 2.382 215 I HA 0.281 4.462 4.170 0.019 0.000 0.285 215 I C -0.401 175.770 176.117 0.090 0.000 1.007 215 I CA -1.207 60.147 61.300 0.090 0.000 1.142 215 I CB 0.896 38.953 38.000 0.096 0.000 1.289 215 I HN 0.321 nan 8.210 nan 0.000 0.453 216 N N 4.552 123.282 118.700 0.050 0.000 2.412 216 N HA 0.126 4.878 4.740 0.019 0.000 0.254 216 N C 0.757 176.297 175.510 0.051 0.000 1.232 216 N CA 0.453 53.522 53.050 0.032 0.000 0.880 216 N CB 1.305 39.791 38.487 -0.002 0.000 1.076 216 N HN 0.569 nan 8.380 nan 0.000 0.458 217 T N 0.226 114.804 114.554 0.041 0.000 3.545 217 T HA 0.146 4.508 4.350 0.019 0.000 0.274 217 T C -0.116 174.610 174.700 0.044 0.000 0.989 217 T CA -0.043 62.106 62.100 0.081 0.000 1.129 217 T CB 0.270 69.192 68.868 0.090 0.000 1.165 217 T HN 0.222 nan 8.240 nan 0.000 0.436 218 L N 1.376 122.582 121.223 -0.029 0.000 2.342 218 L HA 0.796 5.147 4.340 0.019 0.000 0.271 218 L C -0.861 176.053 176.870 0.073 0.000 1.008 218 L CA -0.440 54.402 54.840 0.003 0.000 0.818 218 L CB 2.213 44.236 42.059 -0.059 0.000 1.296 218 L HN 0.118 nan 8.230 nan 0.000 0.427 219 S N 2.844 118.566 115.700 0.037 0.000 2.659 219 S HA 0.475 4.957 4.470 0.019 0.000 0.312 219 S C -0.397 174.263 174.600 0.101 0.000 1.114 219 S CA -0.520 57.688 58.200 0.013 0.000 1.063 219 S CB 0.153 63.288 63.200 -0.108 0.000 0.996 219 S HN 0.416 nan 8.310 nan 0.000 0.478 230 E N 0.648 120.877 120.200 0.049 0.000 2.248 230 E HA 0.498 4.859 4.350 0.019 0.000 0.267 230 E C 0.411 177.008 176.600 -0.005 0.000 0.877 230 E CA -0.073 56.338 56.400 0.018 0.000 0.759 230 E CB 1.277 30.984 29.700 0.012 0.000 1.182 230 E HN 0.845 nan 8.360 nan 0.000 0.418 231 G N 4.460 113.244 108.800 -0.026 0.000 2.198 231 G HA2 -0.227 3.745 3.960 0.019 0.000 0.260 231 G HA3 -0.227 3.745 3.960 0.019 0.000 0.260 231 G C -0.020 174.814 174.900 -0.109 0.000 1.025 231 G CA 0.416 45.480 45.100 -0.060 0.000 0.769 231 G HN 0.506 nan 8.290 nan 0.000 0.507 232 I N 1.031 121.534 120.570 -0.111 0.000 2.437 232 I HA 0.571 4.753 4.170 0.019 0.000 0.279 232 I C 0.714 176.636 176.117 -0.325 0.000 1.028 232 I CA -0.262 60.898 61.300 -0.233 0.000 1.142 232 I CB 1.321 39.250 38.000 -0.118 0.000 1.266 232 I HN 0.201 nan 8.210 nan 0.000 0.461 233 G N 5.151 113.635 108.800 -0.528 0.000 2.574 233 G HA2 0.803 4.774 3.960 0.019 0.000 0.299 233 G HA3 0.803 4.774 3.960 0.019 0.000 0.299 233 G C -1.504 172.927 174.900 -0.782 0.000 1.298 233 G CA -0.387 44.430 45.100 -0.472 0.000 0.952 233 G HN 0.273 nan 8.290 nan 0.000 0.477 234 F N -0.115 119.733 119.950 -0.170 0.000 2.563 234 F HA 0.783 5.323 4.527 0.021 0.000 0.316 234 F C 0.440 176.109 175.800 -0.219 0.000 1.076 234 F CA -0.752 57.091 58.000 -0.261 0.000 0.921 234 F CB 2.815 41.451 39.000 -0.606 0.000 1.209 234 F HN 0.701 nan 8.300 nan 0.000 0.462 235 A N 2.251 125.135 122.820 0.107 0.000 2.435 235 A HA 0.824 5.155 4.320 0.019 0.000 0.304 235 A C -1.091 176.726 177.584 0.388 0.000 1.064 235 A CA -0.719 51.416 52.037 0.162 0.000 0.727 235 A CB 1.077 20.143 19.000 0.111 0.000 1.284 235 A HN 0.721 nan 8.150 nan 0.000 0.415 236 I N 2.507 123.304 120.570 0.378 0.000 2.416 236 I HA 0.246 4.428 4.170 0.019 0.000 0.288 236 I C -2.079 174.159 176.117 0.202 0.000 1.051 236 I CA -1.802 59.709 61.300 0.352 0.000 1.375 236 I CB 1.431 39.586 38.000 0.258 0.000 1.407 236 I HN 0.381 nan 8.210 nan 0.000 0.516 237 P HA -0.099 nan 4.420 nan 0.000 0.265 237 P C 0.551 177.906 177.300 0.091 0.000 1.187 237 P CA 0.068 63.229 63.100 0.103 0.000 0.766 237 P CB 0.261 31.961 31.700 -0.001 0.000 0.820 238 F N 2.056 122.013 119.950 0.012 0.000 2.269 238 F HA -0.216 4.324 4.527 0.021 0.000 0.301 238 F C 1.580 177.376 175.800 -0.006 0.000 1.082 238 F CA 1.072 59.075 58.000 0.004 0.000 1.360 238 F CB -1.121 37.878 39.000 -0.002 0.000 1.041 238 F HN 0.181 nan 8.300 nan 0.000 0.512 239 Q N 1.040 120.331 119.800 -0.848 0.000 2.079 239 Q HA -0.104 4.248 4.340 0.019 0.000 0.200 239 Q C 2.162 177.998 176.000 -0.274 0.000 0.974 239 Q CA 1.767 57.178 55.803 -0.653 0.000 0.840 239 Q CB -0.703 27.649 28.738 -0.642 0.000 0.898 239 Q HN 0.542 nan 8.270 nan 0.000 0.430 240 L N 0.474 121.578 121.223 -0.198 0.000 2.027 240 L HA -0.042 4.310 4.340 0.019 0.000 0.206 240 L C 2.066 178.897 176.870 -0.065 0.000 1.074 240 L CA 2.095 56.865 54.840 -0.116 0.000 0.745 240 L CB -1.046 40.951 42.059 -0.104 0.000 0.898 240 L HN 0.182 nan 8.230 nan 0.000 0.433 241 A N -1.552 121.255 122.820 -0.022 0.000 1.908 241 A HA -0.217 4.114 4.320 0.019 0.000 0.218 241 A C 2.285 179.876 177.584 0.011 0.000 1.181 241 A CA 2.361 54.410 52.037 0.020 0.000 0.627 241 A CB -1.261 17.784 19.000 0.074 0.000 0.818 241 A HN 0.512 nan 8.150 nan 0.000 0.445 242 T N -0.553 114.007 114.554 0.010 0.000 2.746 242 T HA -0.139 4.222 4.350 0.019 0.000 0.267 242 T C 1.986 176.668 174.700 -0.030 0.000 1.039 242 T CA 1.722 63.827 62.100 0.009 0.000 1.142 242 T CB -0.163 68.722 68.868 0.029 0.000 0.866 242 T HN 0.649 nan 8.240 nan 0.000 0.444 243 K N 0.610 120.978 120.400 -0.053 0.000 2.026 243 K HA -0.073 4.259 4.320 0.019 0.000 0.208 243 K C 2.144 178.714 176.600 -0.050 0.000 1.048 243 K CA 1.139 57.391 56.287 -0.059 0.000 0.929 243 K CB -0.173 32.283 32.500 -0.073 0.000 0.713 243 K HN 0.145 nan 8.250 nan 0.000 0.439 244 I N 1.759 122.304 120.570 -0.043 0.000 2.226 244 I HA -0.297 3.885 4.170 0.019 0.000 0.245 244 I C 2.538 178.634 176.117 -0.035 0.000 1.100 244 I CA 1.400 62.679 61.300 -0.035 0.000 1.374 244 I CB -1.027 36.960 38.000 -0.023 0.000 1.057 244 I HN 0.471 nan 8.210 nan 0.000 0.413 245 M N 0.792 120.372 119.600 -0.032 0.000 2.065 245 M HA -0.273 4.218 4.480 0.019 0.000 0.259 245 M C 1.795 178.040 176.300 -0.092 0.000 1.069 245 M CA 2.087 57.359 55.300 -0.047 0.000 1.110 245 M CB -0.282 32.298 32.600 -0.034 0.000 1.328 245 M HN 0.111 nan 8.290 nan 0.000 0.405 246 D N 0.555 120.901 120.400 -0.090 0.000 2.149 246 D HA -0.162 4.489 4.640 0.019 0.000 0.198 246 D C 1.924 178.168 176.300 -0.093 0.000 0.990 246 D CA 1.407 55.342 54.000 -0.109 0.000 0.839 246 D CB -0.301 40.450 40.800 -0.082 0.000 0.948 246 D HN 0.500 nan 8.370 nan 0.000 0.460 247 K N 0.167 120.526 120.400 -0.068 0.000 2.057 247 K HA -0.012 4.320 4.320 0.019 0.000 0.206 247 K C 2.349 178.918 176.600 -0.052 0.000 1.050 247 K CA 0.437 56.691 56.287 -0.054 0.000 0.935 247 K CB -0.082 32.392 32.500 -0.043 0.000 0.715 247 K HN 0.156 nan 8.250 nan 0.000 0.439 248 L N 0.841 122.033 121.223 -0.051 0.000 2.083 248 L HA -0.168 4.184 4.340 0.019 0.000 0.209 248 L C 2.345 179.185 176.870 -0.050 0.000 1.083 248 L CA 1.069 55.887 54.840 -0.037 0.000 0.752 248 L CB -0.356 41.690 42.059 -0.022 0.000 0.899 248 L HN 0.178 nan 8.230 nan 0.000 0.433 249 I N -0.646 119.859 120.570 -0.107 0.000 2.202 249 I HA -0.284 3.898 4.170 0.019 0.000 0.242 249 I C 2.864 178.925 176.117 -0.093 0.000 1.091 249 I CA 1.158 62.365 61.300 -0.155 0.000 1.368 249 I CB -0.309 37.462 38.000 -0.382 0.000 1.058 249 I HN 0.243 nan 8.210 nan 0.000 0.410 250 R N 0.818 121.266 120.500 -0.088 0.000 2.066 250 R HA -0.162 4.190 4.340 0.019 0.000 0.232 250 R C 1.293 177.574 176.300 -0.033 0.000 1.131 250 R CA 1.980 58.046 56.100 -0.056 0.000 0.955 250 R CB 0.034 30.301 30.300 -0.056 0.000 0.851 250 R HN 0.309 nan 8.270 nan 0.000 0.432 251 D N -2.188 118.194 120.400 -0.030 0.000 2.423 251 D HA 0.158 4.810 4.640 0.019 0.000 0.208 251 D C 1.013 177.307 176.300 -0.011 0.000 1.068 251 D CA 0.925 54.914 54.000 -0.019 0.000 0.860 251 D CB 0.999 41.787 40.800 -0.020 0.000 0.992 251 D HN 0.496 nan 8.370 nan 0.000 0.504 252 G N 1.787 110.580 108.800 -0.011 0.000 2.179 252 G HA2 -0.297 3.674 3.960 0.019 0.000 0.260 252 G HA3 -0.297 3.674 3.960 0.019 0.000 0.260 252 G C 0.422 175.321 174.900 -0.001 0.000 0.977 252 G CA 0.541 45.641 45.100 0.000 0.000 0.641 252 G HN 0.560 nan 8.290 nan 0.000 0.533 253 R N -2.155 118.340 120.500 -0.007 0.000 2.741 253 R HA 0.604 4.956 4.340 0.019 0.000 0.276 253 R C -1.501 174.791 176.300 -0.013 0.000 1.028 253 R CA -0.841 55.255 56.100 -0.006 0.000 0.865 253 R CB 0.929 31.227 30.300 -0.004 0.000 1.268 253 R HN 0.360 nan 8.270 nan 0.000 0.475 254 V N 2.458 122.364 119.914 -0.013 0.000 2.348 254 V HA 0.330 4.462 4.120 0.019 0.000 0.270 254 V C 0.379 176.463 176.094 -0.018 0.000 1.037 254 V CA -0.559 61.730 62.300 -0.019 0.000 0.872 254 V CB 0.977 32.787 31.823 -0.021 0.000 1.002 254 V HN 0.498 nan 8.190 nan 0.000 0.464 255 I N 6.614 127.172 120.570 -0.020 0.000 2.452 255 I HA 0.323 4.505 4.170 0.019 0.000 0.287 255 I C 0.775 176.879 176.117 -0.021 0.000 1.079 255 I CA 0.353 61.642 61.300 -0.018 0.000 1.387 255 I CB 0.249 38.238 38.000 -0.018 0.000 1.404 255 I HN 0.582 nan 8.210 nan 0.000 0.522 256 R N 0.000 120.488 120.500 -0.019 0.000 2.786 256 R HA 0.000 4.351 4.340 0.019 0.000 0.208 256 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 256 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 256 R HN 0.000 nan 8.270 nan 0.000 0.535