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 1z7q_1_L DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQG GIIVAVDSRA TAGNWVASQT VKRVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTRKEGP TIYYVDSDGT RLKGDIFCVG SGQTFAYGVL DSNYKWDLSV DATA SEQUENCE EDALYLGKRS ILAAAHRDAY SGGSVNLYHV TEDGWIYHGN HDVGELFWKV DATA SEQUENCE KEEEGSFNNV IG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.751 174.700 0.086 0.000 1.109 1 T CA 0.000 62.146 62.100 0.076 0.000 1.349 1 T CB 0.000 68.901 68.868 0.056 0.000 0.612 2 T N 2.839 117.435 114.554 0.070 0.000 3.078 2 T HA 0.646 4.996 4.350 -0.000 0.000 0.328 2 T C -0.254 174.476 174.700 0.050 0.000 0.987 2 T CA -0.698 61.446 62.100 0.072 0.000 1.049 2 T CB 1.074 69.989 68.868 0.078 0.000 1.011 2 T HN 0.881 nan 8.240 nan 0.000 0.463 3 T N 2.506 117.089 114.554 0.048 0.000 2.887 3 T HA 0.886 5.235 4.350 -0.000 0.000 0.288 3 T C -0.752 173.970 174.700 0.037 0.000 1.021 3 T CA -0.903 61.220 62.100 0.038 0.000 1.000 3 T CB 1.676 70.564 68.868 0.034 0.000 1.034 3 T HN 0.493 nan 8.240 nan 0.000 0.467 4 L N -0.626 120.619 121.223 0.037 0.000 2.671 4 L HA 1.010 5.350 4.340 -0.000 0.000 0.259 4 L C -1.683 175.228 176.870 0.068 0.000 1.021 4 L CA -1.189 53.682 54.840 0.053 0.000 0.871 4 L CB 1.032 43.099 42.059 0.014 0.000 1.472 4 L HN 1.287 nan 8.230 nan 0.000 0.410 5 A N 1.554 124.449 122.820 0.125 0.000 2.604 5 A HA 0.940 5.260 4.320 -0.000 0.000 0.295 5 A C -1.617 176.092 177.584 0.208 0.000 1.067 5 A CA -0.225 51.856 52.037 0.074 0.000 0.683 5 A CB 1.732 20.785 19.000 0.088 0.000 1.281 5 A HN 1.597 nan 8.150 nan 0.000 0.407 6 F N -1.226 118.792 119.950 0.112 0.000 2.693 6 F HA 0.834 5.361 4.527 -0.000 0.000 0.309 6 F C -0.701 175.245 175.800 0.243 0.000 1.129 6 F CA -0.972 57.099 58.000 0.119 0.000 0.948 6 F CB 0.988 40.012 39.000 0.040 0.000 1.315 6 F HN 0.651 nan 8.300 nan 0.000 0.447 7 R N 1.304 122.140 120.500 0.559 0.000 2.549 7 R HA 0.839 5.179 4.340 -0.000 0.000 0.267 7 R C -1.348 175.399 176.300 0.745 0.000 1.045 7 R CA -0.389 56.028 56.100 0.529 0.000 1.115 7 R CB 1.389 31.962 30.300 0.455 0.000 1.121 7 R HN 0.780 nan 8.270 nan 0.000 0.543 8 F N -2.572 117.281 119.950 -0.162 0.000 3.032 8 F HA 0.066 4.593 4.527 -0.000 0.000 0.331 8 F C 0.549 175.588 175.800 -1.268 0.000 1.125 8 F CA -1.080 56.395 58.000 -0.875 0.000 0.873 8 F CB 0.611 39.419 39.000 -0.319 0.000 1.374 8 F HN 0.426 nan 8.300 nan 0.000 0.452 9 Q N 1.256 119.972 119.800 -1.806 0.000 2.118 9 Q HA -0.142 4.198 4.340 -0.000 0.000 0.211 9 Q C 1.637 177.112 176.000 -0.875 0.000 0.998 9 Q CA 3.015 58.168 55.803 -1.082 0.000 0.872 9 Q CB -0.883 27.500 28.738 -0.591 0.000 0.925 9 Q HN 1.130 nan 8.270 nan 0.000 0.414 10 G N -0.983 106.912 108.800 -1.508 0.000 2.534 10 G HA2 0.239 4.199 3.960 -0.000 0.000 0.217 10 G HA3 0.239 4.199 3.960 -0.000 0.000 0.217 10 G C 0.784 175.317 174.900 -0.611 0.000 1.128 10 G CA 0.878 45.379 45.100 -0.999 0.000 0.784 10 G HN 0.811 nan 8.290 nan 0.000 0.542 11 G N -0.583 107.685 108.800 -0.887 0.000 2.246 11 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.196 11 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.196 11 G C -0.679 174.230 174.900 0.016 0.000 1.180 11 G CA -0.329 44.685 45.100 -0.142 0.000 1.291 11 G HN 0.415 nan 8.290 nan 0.000 0.508 12 I N 1.265 121.999 120.570 0.273 0.000 2.646 12 I HA 0.615 4.785 4.170 -0.000 0.000 0.299 12 I C -0.678 175.548 176.117 0.180 0.000 1.036 12 I CA -1.049 60.392 61.300 0.235 0.000 1.074 12 I CB 1.998 40.103 38.000 0.175 0.000 1.258 12 I HN 0.263 nan 8.210 nan 0.000 0.430 13 I N 5.216 125.659 120.570 -0.213 0.000 2.436 13 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 13 I C -0.402 175.506 176.117 -0.349 0.000 1.010 13 I CA -0.643 60.412 61.300 -0.409 0.000 1.098 13 I CB 1.910 39.323 38.000 -0.979 0.000 1.266 13 I HN 0.138 nan 8.210 nan 0.000 0.434 14 V N 5.255 125.101 119.914 -0.114 0.000 2.555 14 V HA 0.886 5.006 4.120 -0.000 0.000 0.302 14 V C 0.041 176.140 176.094 0.009 0.000 1.038 14 V CA -0.589 61.685 62.300 -0.044 0.000 0.887 14 V CB 1.797 33.609 31.823 -0.018 0.000 0.991 14 V HN 0.872 nan 8.190 nan 0.000 0.434 15 A N 4.210 127.034 122.820 0.006 0.000 2.455 15 A HA 0.973 5.293 4.320 -0.000 0.000 0.300 15 A C -0.886 176.718 177.584 0.032 0.000 1.040 15 A CA -0.465 51.585 52.037 0.021 0.000 0.697 15 A CB 2.107 21.098 19.000 -0.016 0.000 1.265 15 A HN 1.600 nan 8.150 nan 0.000 0.407 16 V N -0.443 119.499 119.914 0.047 0.000 3.181 16 V HA 0.813 4.933 4.120 -0.000 0.000 0.308 16 V C -0.521 175.597 176.094 0.040 0.000 1.214 16 V CA -0.459 61.867 62.300 0.043 0.000 1.053 16 V CB 1.838 33.690 31.823 0.049 0.000 1.069 16 V HN 1.033 nan 8.190 nan 0.000 0.441 17 D N 0.904 121.326 120.400 0.037 0.000 2.509 17 D HA 0.473 5.113 4.640 -0.000 0.000 0.275 17 D C 0.492 176.814 176.300 0.036 0.000 1.189 17 D CA 0.317 54.336 54.000 0.031 0.000 1.098 17 D CB 1.552 42.366 40.800 0.024 0.000 1.177 17 D HN 1.297 nan 8.370 nan 0.000 0.599 18 S N -2.277 113.438 115.700 0.025 0.000 3.051 18 S HA 0.129 4.599 4.470 -0.000 0.000 0.250 18 S C 0.197 174.798 174.600 0.002 0.000 0.906 18 S CA -0.719 57.493 58.200 0.021 0.000 1.234 18 S CB 0.014 63.232 63.200 0.030 0.000 1.175 18 S HN 0.541 nan 8.310 nan 0.000 0.635 19 R N 1.527 122.027 120.500 0.000 0.000 2.349 19 R HA 0.768 5.108 4.340 -0.000 0.000 0.299 19 R C -0.666 175.631 176.300 -0.005 0.000 1.027 19 R CA 0.136 56.227 56.100 -0.015 0.000 0.958 19 R CB 0.962 31.255 30.300 -0.012 0.000 1.047 19 R HN 0.379 nan 8.270 nan 0.000 0.468 20 A N 2.638 125.438 122.820 -0.033 0.000 2.393 20 A HA 0.522 4.842 4.320 -0.000 0.000 0.306 20 A C -0.993 176.558 177.584 -0.055 0.000 1.050 20 A CA -0.590 51.431 52.037 -0.027 0.000 0.724 20 A CB 2.056 21.036 19.000 -0.034 0.000 1.248 20 A HN 0.705 nan 8.150 nan 0.000 0.424 21 T N 0.286 114.834 114.554 -0.009 0.000 2.912 21 T HA 0.673 5.023 4.350 -0.000 0.000 0.299 21 T C -0.840 173.892 174.700 0.053 0.000 1.052 21 T CA 0.201 62.301 62.100 0.000 0.000 0.996 21 T CB 1.357 70.304 68.868 0.133 0.000 1.070 21 T HN 1.796 nan 8.240 nan 0.000 0.465 22 A N 3.139 126.031 122.820 0.119 0.000 2.316 22 A HA 0.753 5.073 4.320 -0.000 0.000 0.324 22 A C 1.285 179.037 177.584 0.280 0.000 1.375 22 A CA 0.366 52.541 52.037 0.230 0.000 0.882 22 A CB -0.488 18.741 19.000 0.382 0.000 1.152 22 A HN 2.091 nan 8.150 nan 0.000 0.512 23 G N 2.638 111.537 108.800 0.164 0.000 2.687 23 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.303 23 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.303 23 G C 0.619 175.663 174.900 0.240 0.000 1.209 23 G CA 0.683 45.879 45.100 0.160 0.000 0.968 23 G HN 0.744 nan 8.290 nan 0.000 0.549 24 N N 0.424 119.280 118.700 0.259 0.000 2.171 24 N HA 0.183 4.923 4.740 -0.000 0.000 0.212 24 N C 0.128 175.800 175.510 0.270 0.000 1.184 24 N CA 0.542 53.747 53.050 0.257 0.000 0.888 24 N CB 0.496 39.089 38.487 0.178 0.000 1.038 24 N HN 0.698 nan 8.380 nan 0.000 0.517 25 W N 1.373 122.717 121.300 0.073 0.000 2.551 25 W HA 0.492 5.151 4.660 -0.000 0.000 0.330 25 W C -1.039 175.513 176.519 0.054 0.000 1.063 25 W CA -0.775 56.598 57.345 0.047 0.000 1.222 25 W CB 0.469 29.948 29.460 0.033 0.000 1.349 25 W HN -0.386 nan 8.180 nan 0.000 0.536 26 V N 6.650 126.314 119.914 -0.416 0.000 2.287 26 V HA 0.103 4.223 4.120 -0.000 0.000 0.246 26 V C 1.516 176.959 176.094 -1.085 0.000 1.165 26 V CA 0.606 62.577 62.300 -0.549 0.000 1.088 26 V CB -0.566 31.073 31.823 -0.308 0.000 1.242 26 V HN 0.795 nan 8.190 nan 0.000 0.497 27 A N 3.279 125.428 122.820 -1.118 0.000 2.070 27 A HA 0.066 4.386 4.320 -0.000 0.000 0.220 27 A C 1.190 178.504 177.584 -0.450 0.000 1.159 27 A CA 1.518 53.014 52.037 -0.901 0.000 0.656 27 A CB 0.038 18.873 19.000 -0.275 0.000 0.800 27 A HN 0.806 nan 8.150 nan 0.000 0.453 28 S N -2.345 113.161 115.700 -0.324 0.000 2.558 28 S HA 0.395 4.865 4.470 -0.000 0.000 0.277 28 S C -0.926 173.596 174.600 -0.129 0.000 1.143 28 S CA -0.591 57.501 58.200 -0.180 0.000 0.865 28 S CB 0.905 64.045 63.200 -0.100 0.000 1.102 28 S HN 0.269 nan 8.310 nan 0.000 0.454 29 Q N 1.911 121.657 119.800 -0.090 0.000 2.135 29 Q HA 0.168 4.508 4.340 -0.000 0.000 0.222 29 Q C 0.059 176.045 176.000 -0.023 0.000 0.808 29 Q CA 0.090 55.859 55.803 -0.056 0.000 1.049 29 Q CB 1.156 29.861 28.738 -0.055 0.000 1.168 29 Q HN 0.770 nan 8.270 nan 0.000 0.483 30 T N -2.545 111.997 114.554 -0.020 0.000 3.532 30 T HA 0.440 4.790 4.350 -0.000 0.000 0.241 30 T C -0.165 174.539 174.700 0.006 0.000 1.238 30 T CA -0.323 61.778 62.100 0.002 0.000 1.405 30 T CB 0.036 68.906 68.868 0.003 0.000 0.971 30 T HN -0.178 nan 8.240 nan 0.000 0.640 31 V N 1.676 121.595 119.914 0.009 0.000 2.472 31 V HA 0.492 4.612 4.120 -0.000 0.000 0.290 31 V C 0.057 176.166 176.094 0.024 0.000 1.037 31 V CA -0.984 61.322 62.300 0.010 0.000 0.908 31 V CB 1.579 33.404 31.823 0.004 0.000 0.985 31 V HN 0.458 nan 8.190 nan 0.000 0.454 32 K N 4.449 124.859 120.400 0.017 0.000 2.250 32 K HA 0.334 4.654 4.320 -0.000 0.000 0.285 32 K C 0.914 177.515 176.600 0.003 0.000 1.097 32 K CA -0.133 56.166 56.287 0.020 0.000 0.913 32 K CB 0.373 32.873 32.500 -0.001 0.000 1.179 32 K HN 0.355 nan 8.250 nan 0.000 0.462 33 R N 1.242 121.750 120.500 0.014 0.000 2.310 33 R HA 0.100 4.440 4.340 -0.000 0.000 0.202 33 R C -0.194 176.078 176.300 -0.047 0.000 0.933 33 R CA 0.094 56.190 56.100 -0.006 0.000 1.054 33 R CB 0.180 30.488 30.300 0.012 0.000 0.985 33 R HN 0.175 nan 8.270 nan 0.000 0.489 34 V N 2.288 122.156 119.914 -0.078 0.000 2.357 34 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 34 V C -0.104 175.841 176.094 -0.248 0.000 1.018 34 V CA -0.835 61.332 62.300 -0.222 0.000 0.841 34 V CB 1.705 33.290 31.823 -0.397 0.000 0.991 34 V HN -0.051 nan 8.190 nan 0.000 0.437 35 I N 4.472 124.905 120.570 -0.229 0.000 2.312 35 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 35 I C 0.842 176.799 176.117 -0.266 0.000 1.031 35 I CA 0.254 61.443 61.300 -0.185 0.000 1.293 35 I CB 1.054 38.991 38.000 -0.105 0.000 1.403 35 I HN 0.606 nan 8.210 nan 0.000 0.484 36 E N 7.201 127.245 120.200 -0.261 0.000 1.852 36 E HA 0.129 4.478 4.350 -0.000 0.000 0.276 36 E C 1.194 177.750 176.600 -0.073 0.000 1.163 36 E CA -0.017 56.210 56.400 -0.288 0.000 1.117 36 E CB 0.184 29.756 29.700 -0.215 0.000 1.124 36 E HN 0.616 nan 8.360 nan 0.000 0.458 37 I N 1.940 122.466 120.570 -0.074 0.000 2.103 37 I HA -0.409 3.761 4.170 -0.000 0.000 0.241 37 I C 0.900 177.059 176.117 0.071 0.000 1.036 37 I CA 1.755 63.055 61.300 -0.000 0.000 1.300 37 I CB -0.438 37.566 38.000 0.007 0.000 1.010 37 I HN 0.559 nan 8.210 nan 0.000 0.406 38 N N -3.245 115.555 118.700 0.167 0.000 3.227 38 N HA 0.196 4.936 4.740 -0.000 0.000 0.241 38 N C -2.503 173.258 175.510 0.418 0.000 1.480 38 N CA -1.208 51.986 53.050 0.239 0.000 0.886 38 N CB 0.744 39.346 38.487 0.192 0.000 1.406 38 N HN -0.391 nan 8.380 nan 0.000 0.514 39 P HA -0.097 nan 4.420 nan 0.000 0.218 39 P C -0.041 177.089 177.300 -0.284 0.000 1.147 39 P CA 1.599 64.652 63.100 -0.079 0.000 0.827 39 P CB -0.071 31.510 31.700 -0.198 0.000 0.778 40 F N -2.934 117.149 119.950 0.221 0.000 2.706 40 F HA 0.265 4.792 4.527 -0.000 0.000 0.308 40 F C 0.967 176.930 175.800 0.272 0.000 1.095 40 F CA -0.031 58.103 58.000 0.225 0.000 1.244 40 F CB 0.158 39.226 39.000 0.113 0.000 1.063 40 F HN -0.260 nan 8.300 nan 0.000 0.582 41 L N 1.211 122.665 121.223 0.386 0.000 2.381 41 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 41 L C -0.921 175.967 176.870 0.031 0.000 0.997 41 L CA -0.743 54.220 54.840 0.204 0.000 0.818 41 L CB 2.658 44.807 42.059 0.150 0.000 1.310 41 L HN -0.197 nan 8.230 nan 0.000 0.416 42 L N 1.270 122.450 121.223 -0.071 0.000 2.381 42 L HA 0.827 5.167 4.340 -0.000 0.000 0.268 42 L C -0.022 176.754 176.870 -0.156 0.000 0.997 42 L CA -0.596 54.090 54.840 -0.256 0.000 0.818 42 L CB 2.247 44.035 42.059 -0.451 0.000 1.310 42 L HN 0.689 nan 8.230 nan 0.000 0.416 43 G N 0.074 108.771 108.800 -0.173 0.000 2.482 43 G HA2 0.651 4.611 3.960 -0.000 0.000 0.317 43 G HA3 0.651 4.611 3.960 -0.000 0.000 0.317 43 G C -0.398 174.426 174.900 -0.128 0.000 1.241 43 G CA -0.323 44.713 45.100 -0.107 0.000 0.967 43 G HN 0.555 nan 8.290 nan 0.000 0.482 44 T N -1.139 113.360 114.554 -0.091 0.000 2.884 44 T HA 0.691 5.041 4.350 -0.000 0.000 0.277 44 T C 0.201 174.868 174.700 -0.054 0.000 0.976 44 T CA -0.775 61.278 62.100 -0.077 0.000 0.956 44 T CB 1.648 70.490 68.868 -0.044 0.000 1.113 44 T HN 0.601 nan 8.240 nan 0.000 0.554 45 M N 1.416 120.996 119.600 -0.034 0.000 2.035 45 M HA 0.628 5.108 4.480 -0.000 0.000 0.286 45 M C -1.287 175.011 176.300 -0.002 0.000 0.907 45 M CA -0.608 54.681 55.300 -0.018 0.000 0.935 45 M CB 0.631 33.222 32.600 -0.015 0.000 1.557 45 M HN 1.007 nan 8.290 nan 0.000 0.426 46 A N 2.990 125.808 122.820 -0.004 0.000 2.437 46 A HA 1.019 5.339 4.320 -0.000 0.000 0.292 46 A C 0.619 178.206 177.584 0.006 0.000 1.173 46 A CA 0.088 52.132 52.037 0.011 0.000 0.785 46 A CB 0.908 19.923 19.000 0.026 0.000 1.351 46 A HN 1.460 nan 8.150 nan 0.000 0.431 47 G N -0.326 108.482 108.800 0.014 0.000 2.889 47 G HA2 0.151 4.111 3.960 -0.000 0.000 0.308 47 G HA3 0.151 4.111 3.960 -0.000 0.000 0.308 47 G C 0.851 175.755 174.900 0.007 0.000 1.248 47 G CA 0.509 45.614 45.100 0.009 0.000 0.982 47 G HN 2.250 nan 8.290 nan 0.000 0.571 48 G N -0.337 108.469 108.800 0.010 0.000 2.335 48 G HA2 0.720 4.680 3.960 -0.000 0.000 0.314 48 G HA3 0.720 4.680 3.960 -0.000 0.000 0.314 48 G C 0.932 175.843 174.900 0.018 0.000 1.129 48 G CA 1.196 46.303 45.100 0.013 0.000 0.912 48 G HN 1.684 nan 8.290 nan 0.000 0.443 49 A N 2.837 125.665 122.820 0.014 0.000 1.873 49 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 49 A C 2.683 180.280 177.584 0.022 0.000 1.193 49 A CA 2.760 54.806 52.037 0.015 0.000 0.629 49 A CB -0.601 18.405 19.000 0.011 0.000 0.826 49 A HN 1.210 nan 8.150 nan 0.000 0.447 50 A N -0.614 122.219 122.820 0.022 0.000 1.874 50 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 50 A C 1.786 179.403 177.584 0.056 0.000 1.189 50 A CA 1.484 53.538 52.037 0.029 0.000 0.615 50 A CB -0.541 18.460 19.000 0.001 0.000 0.830 50 A HN 0.459 nan 8.150 nan 0.000 0.443 51 D N -0.052 120.381 120.400 0.055 0.000 2.133 51 D HA -0.171 4.468 4.640 -0.000 0.000 0.195 51 D C 2.045 178.469 176.300 0.207 0.000 0.997 51 D CA 1.593 55.677 54.000 0.139 0.000 0.840 51 D CB -0.518 40.351 40.800 0.116 0.000 0.947 51 D HN 0.438 nan 8.370 nan 0.000 0.452 52 C N 0.381 119.751 119.300 0.118 0.000 2.462 52 C HA -0.108 4.351 4.460 -0.000 0.000 0.278 52 C C 2.818 177.867 174.990 0.099 0.000 1.253 52 C CA 0.581 59.658 59.018 0.100 0.000 1.713 52 C CB -0.912 26.851 27.740 0.040 0.000 2.049 52 C HN 0.423 nan 8.230 nan 0.000 0.477 53 Q N -0.293 119.545 119.800 0.064 0.000 2.030 53 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 53 Q C 2.043 178.055 176.000 0.020 0.000 0.986 53 Q CA 2.036 57.856 55.803 0.029 0.000 0.843 53 Q CB -0.401 28.347 28.738 0.016 0.000 0.904 53 Q HN 0.671 nan 8.270 nan 0.000 0.420 54 F N -0.585 119.295 119.950 -0.116 0.000 2.026 54 F HA -0.229 4.298 4.527 -0.000 0.000 0.296 54 F C 1.545 177.207 175.800 -0.230 0.000 1.133 54 F CA 1.987 59.831 58.000 -0.261 0.000 1.188 54 F CB -0.399 38.300 39.000 -0.502 0.000 0.968 54 F HN 0.197 nan 8.300 nan 0.000 0.476 55 W N 0.622 122.132 121.300 0.351 0.000 2.402 55 W HA -0.094 4.566 4.660 -0.000 0.000 0.286 55 W C 2.435 179.121 176.519 0.279 0.000 1.221 55 W CA 1.101 58.637 57.345 0.318 0.000 1.257 55 W CB -0.393 29.167 29.460 0.167 0.000 1.120 55 W HN 0.077 nan 8.180 nan 0.000 0.551 56 E N -0.575 119.824 120.200 0.332 0.000 2.107 56 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 56 E C 1.999 178.659 176.600 0.099 0.000 0.982 56 E CA 1.540 58.055 56.400 0.192 0.000 0.809 56 E CB -0.175 29.579 29.700 0.091 0.000 0.756 56 E HN 0.095 nan 8.360 nan 0.000 0.459 57 T N 0.162 114.727 114.554 0.019 0.000 2.867 57 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 57 T C 1.093 175.770 174.700 -0.039 0.000 1.057 57 T CA 1.065 63.128 62.100 -0.062 0.000 1.136 57 T CB -0.261 68.509 68.868 -0.163 0.000 0.874 57 T HN 0.413 nan 8.240 nan 0.000 0.466 58 W N 2.019 123.221 121.300 -0.163 0.000 2.355 58 W HA -0.076 4.584 4.660 -0.000 0.000 0.309 58 W C 1.820 178.367 176.519 0.047 0.000 1.206 58 W CA 0.496 57.800 57.345 -0.069 0.000 1.284 58 W CB -0.846 28.671 29.460 0.095 0.000 1.145 58 W HN 0.169 nan 8.180 nan 0.000 0.502 59 L N 1.872 123.085 121.223 -0.017 0.000 2.081 59 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 59 L C 2.287 178.999 176.870 -0.264 0.000 1.080 59 L CA 2.725 57.397 54.840 -0.281 0.000 0.754 59 L CB -1.488 40.589 42.059 0.030 0.000 0.893 59 L HN 0.150 nan 8.230 nan 0.000 0.433 60 G N -1.615 107.101 108.800 -0.139 0.000 2.418 60 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 60 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 60 G C 1.539 176.362 174.900 -0.128 0.000 1.158 60 G CA 0.839 45.884 45.100 -0.092 0.000 0.771 60 G HN 0.508 nan 8.290 nan 0.000 0.545 61 S N 0.499 116.088 115.700 -0.184 0.000 2.370 61 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 61 S C 2.465 176.939 174.600 -0.210 0.000 1.033 61 S CA 1.300 59.398 58.200 -0.170 0.000 1.011 61 S CB -0.239 62.859 63.200 -0.170 0.000 0.852 61 S HN 0.309 nan 8.310 nan 0.000 0.457 62 Q N 0.766 120.336 119.800 -0.385 0.000 2.061 62 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 62 Q C 2.612 178.515 176.000 -0.161 0.000 0.984 62 Q CA 1.293 56.886 55.803 -0.351 0.000 0.846 62 Q CB -1.318 27.057 28.738 -0.605 0.000 0.902 62 Q HN 0.583 nan 8.270 nan 0.000 0.421 63 C N 0.502 119.720 119.300 -0.137 0.000 2.413 63 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 63 C C 2.783 177.785 174.990 0.019 0.000 1.265 63 C CA 0.919 59.920 59.018 -0.027 0.000 1.752 63 C CB -0.899 26.832 27.740 -0.016 0.000 1.998 63 C HN 0.455 nan 8.230 nan 0.000 0.489 64 R N 0.927 121.415 120.500 -0.020 0.000 2.081 64 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 64 R C 1.935 178.226 176.300 -0.014 0.000 1.131 64 R CA 1.631 57.723 56.100 -0.013 0.000 0.960 64 R CB -0.832 29.455 30.300 -0.021 0.000 0.856 64 R HN 0.303 nan 8.270 nan 0.000 0.436 65 L N 0.115 121.328 121.223 -0.016 0.000 2.046 65 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 65 L C 2.323 179.195 176.870 0.004 0.000 1.077 65 L CA 2.192 57.028 54.840 -0.008 0.000 0.747 65 L CB -1.594 40.462 42.059 -0.005 0.000 0.896 65 L HN 0.399 nan 8.230 nan 0.000 0.432 66 H N 0.450 119.487 119.070 -0.055 0.000 2.387 66 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 66 H C 2.068 177.370 175.328 -0.042 0.000 1.099 66 H CA 2.009 58.028 56.048 -0.047 0.000 1.315 66 H CB 0.231 29.959 29.762 -0.056 0.000 1.380 66 H HN 0.423 nan 8.280 nan 0.000 0.513 67 E N -0.038 120.065 120.200 -0.162 0.000 2.152 67 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 67 E C 2.308 178.809 176.600 -0.165 0.000 0.983 67 E CA 0.947 57.229 56.400 -0.196 0.000 0.818 67 E CB 0.048 29.700 29.700 -0.080 0.000 0.758 67 E HN 0.499 nan 8.360 nan 0.000 0.467 68 L N 0.392 121.549 121.223 -0.110 0.000 2.141 68 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 68 L C 2.646 179.461 176.870 -0.093 0.000 1.094 68 L CA 0.846 55.637 54.840 -0.081 0.000 0.763 68 L CB -0.192 41.838 42.059 -0.049 0.000 0.908 68 L HN 0.001 nan 8.230 nan 0.000 0.437 69 R N -0.059 120.369 120.500 -0.120 0.000 2.062 69 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 69 R C 2.027 178.248 176.300 -0.132 0.000 1.125 69 R CA 1.009 57.045 56.100 -0.106 0.000 0.966 69 R CB 0.175 30.421 30.300 -0.089 0.000 0.861 69 R HN 0.192 nan 8.270 nan 0.000 0.433 70 E N 0.465 120.528 120.200 -0.228 0.000 2.447 70 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 70 E C -0.161 176.350 176.600 -0.149 0.000 1.028 70 E CA 0.170 56.450 56.400 -0.200 0.000 0.876 70 E CB 0.430 29.946 29.700 -0.307 0.000 0.885 70 E HN 0.220 nan 8.360 nan 0.000 0.500 71 K N 0.977 121.290 120.400 -0.144 0.000 3.096 71 K HA -0.212 4.107 4.320 -0.000 0.000 0.266 71 K C -0.134 176.405 176.600 -0.102 0.000 1.043 71 K CA 0.767 56.993 56.287 -0.102 0.000 0.758 71 K CB -0.843 31.614 32.500 -0.071 0.000 1.260 71 K HN 0.035 nan 8.250 nan 0.000 0.481 72 E N 0.189 120.309 120.200 -0.134 0.000 2.375 72 E HA 0.292 4.642 4.350 -0.000 0.000 0.280 72 E C -1.155 175.382 176.600 -0.106 0.000 0.972 72 E CA -0.840 55.496 56.400 -0.107 0.000 0.782 72 E CB 1.204 30.860 29.700 -0.075 0.000 1.229 72 E HN 0.185 nan 8.360 nan 0.000 0.439 73 R N 2.463 122.901 120.500 -0.104 0.000 2.522 73 R HA 0.208 4.548 4.340 -0.000 0.000 0.284 73 R C 0.431 176.737 176.300 0.009 0.000 1.032 73 R CA -0.016 56.017 56.100 -0.111 0.000 1.049 73 R CB 0.224 30.397 30.300 -0.212 0.000 0.956 73 R HN 0.601 nan 8.270 nan 0.000 0.422 74 I N 2.366 122.987 120.570 0.084 0.000 2.696 74 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 74 I C 0.343 176.490 176.117 0.050 0.000 1.129 74 I CA 0.289 61.681 61.300 0.154 0.000 1.410 74 I CB 0.900 38.981 38.000 0.135 0.000 1.399 74 I HN 0.680 nan 8.210 nan 0.000 0.579 75 S N 5.362 121.079 115.700 0.028 0.000 2.586 75 S HA 0.209 4.679 4.470 -0.000 0.000 0.274 75 S C 1.027 175.645 174.600 0.030 0.000 1.281 75 S CA -0.848 57.377 58.200 0.042 0.000 1.035 75 S CB 1.765 64.992 63.200 0.045 0.000 0.962 75 S HN 0.537 nan 8.310 nan 0.000 0.512 76 V N 2.707 122.677 119.914 0.095 0.000 2.380 76 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 76 V C 2.902 178.987 176.094 -0.015 0.000 1.063 76 V CA 2.383 64.750 62.300 0.113 0.000 1.055 76 V CB -1.897 30.076 31.823 0.249 0.000 0.657 76 V HN 1.016 nan 8.190 nan 0.000 0.455 77 A N 0.126 122.941 122.820 -0.009 0.000 1.873 77 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 77 A C 2.460 179.874 177.584 -0.283 0.000 1.186 77 A CA 1.978 53.850 52.037 -0.275 0.000 0.616 77 A CB -0.861 18.136 19.000 -0.007 0.000 0.823 77 A HN 0.575 nan 8.150 nan 0.000 0.442 78 A N -0.187 122.539 122.820 -0.157 0.000 1.933 78 A HA 0.150 4.469 4.320 -0.000 0.000 0.218 78 A C 2.477 179.949 177.584 -0.187 0.000 1.175 78 A CA 2.146 54.080 52.037 -0.172 0.000 0.628 78 A CB -0.946 17.940 19.000 -0.190 0.000 0.814 78 A HN 1.018 nan 8.150 nan 0.000 0.444 79 A N 0.368 123.089 122.820 -0.164 0.000 1.873 79 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 79 A C 2.514 180.017 177.584 -0.136 0.000 1.186 79 A CA 2.293 54.251 52.037 -0.133 0.000 0.616 79 A CB -1.047 17.908 19.000 -0.075 0.000 0.823 79 A HN 0.979 nan 8.150 nan 0.000 0.442 80 S N -0.202 115.373 115.700 -0.207 0.000 2.399 80 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 80 S C 1.852 176.323 174.600 -0.215 0.000 1.022 80 S CA 1.642 59.697 58.200 -0.241 0.000 0.983 80 S CB -0.235 62.679 63.200 -0.476 0.000 0.803 80 S HN 0.410 nan 8.310 nan 0.000 0.480 81 K N 1.915 122.176 120.400 -0.231 0.000 2.001 81 K HA 0.167 4.487 4.320 -0.000 0.000 0.208 81 K C 1.891 178.447 176.600 -0.073 0.000 1.048 81 K CA 1.471 57.666 56.287 -0.153 0.000 0.932 81 K CB -0.970 31.443 32.500 -0.145 0.000 0.715 81 K HN 0.500 nan 8.250 nan 0.000 0.437 82 I N 0.567 121.101 120.570 -0.061 0.000 2.145 82 I HA -0.342 3.827 4.170 -0.000 0.000 0.244 82 I C 2.174 178.357 176.117 0.110 0.000 1.075 82 I CA 1.107 62.417 61.300 0.017 0.000 1.332 82 I CB -0.461 37.516 38.000 -0.037 0.000 1.033 82 I HN 0.174 nan 8.210 nan 0.000 0.410 83 L N 1.122 122.391 121.223 0.077 0.000 1.948 83 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 83 L C 2.908 179.794 176.870 0.027 0.000 1.074 83 L CA 2.524 57.435 54.840 0.119 0.000 0.753 83 L CB -0.972 41.125 42.059 0.064 0.000 0.888 83 L HN 0.423 nan 8.230 nan 0.000 0.432 84 S N -0.518 115.169 115.700 -0.021 0.000 2.392 84 S HA -0.269 4.201 4.470 -0.000 0.000 0.232 84 S C 1.890 176.492 174.600 0.004 0.000 1.041 84 S CA 1.584 59.765 58.200 -0.032 0.000 1.026 84 S CB -1.105 62.062 63.200 -0.056 0.000 0.845 84 S HN 0.601 nan 8.310 nan 0.000 0.465 85 N N 1.858 120.568 118.700 0.015 0.000 2.058 85 N HA -0.040 4.700 4.740 -0.000 0.000 0.191 85 N C 1.903 177.440 175.510 0.045 0.000 1.037 85 N CA 1.427 54.509 53.050 0.053 0.000 0.848 85 N CB -0.742 37.775 38.487 0.050 0.000 1.021 85 N HN 0.385 nan 8.380 nan 0.000 0.422 86 L N 1.524 122.741 121.223 -0.010 0.000 2.042 86 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 86 L C 1.964 178.694 176.870 -0.234 0.000 1.076 86 L CA 1.453 56.184 54.840 -0.182 0.000 0.749 86 L CB -0.833 40.980 42.059 -0.410 0.000 0.893 86 L HN -0.084 nan 8.230 nan 0.000 0.432 87 V N -0.337 119.453 119.914 -0.207 0.000 2.295 87 V HA -0.323 3.796 4.120 -0.000 0.000 0.246 87 V C 2.415 178.509 176.094 -0.000 0.000 1.049 87 V CA 1.921 64.110 62.300 -0.185 0.000 1.024 87 V CB -0.908 30.839 31.823 -0.127 0.000 0.648 87 V HN 0.511 nan 8.190 nan 0.000 0.447 88 Y N 0.973 121.226 120.300 -0.078 0.000 2.256 88 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 88 Y C 2.622 178.501 175.900 -0.035 0.000 1.155 88 Y CA 1.616 59.690 58.100 -0.044 0.000 1.203 88 Y CB -0.369 38.069 38.460 -0.038 0.000 0.980 88 Y HN 0.354 nan 8.280 nan 0.000 0.530 89 Q N -1.507 118.261 119.800 -0.053 0.000 2.181 89 Q HA -0.239 4.101 4.340 -0.000 0.000 0.205 89 Q C 1.044 176.902 176.000 -0.235 0.000 0.980 89 Q CA 1.712 57.408 55.803 -0.177 0.000 0.862 89 Q CB -0.349 28.302 28.738 -0.146 0.000 0.905 89 Q HN 0.639 nan 8.270 nan 0.000 0.429 90 Y N 0.451 120.602 120.300 -0.248 0.000 2.495 90 Y HA 0.131 4.681 4.550 -0.000 0.000 0.293 90 Y C 0.329 176.121 175.900 -0.181 0.000 1.186 90 Y CA -0.391 57.587 58.100 -0.204 0.000 1.266 90 Y CB 0.288 38.627 38.460 -0.201 0.000 1.101 90 Y HN -0.131 nan 8.280 nan 0.000 0.517 91 K N 0.601 120.933 120.400 -0.114 0.000 2.447 91 K HA 0.269 4.588 4.320 -0.000 0.000 0.281 91 K C 1.084 177.625 176.600 -0.098 0.000 1.031 91 K CA 1.243 57.462 56.287 -0.113 0.000 1.019 91 K CB 0.034 32.392 32.500 -0.237 0.000 0.918 91 K HN 0.489 nan 8.250 nan 0.000 0.476 92 G N 2.901 111.677 108.800 -0.041 0.000 2.604 92 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.205 92 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.205 92 G C 1.014 175.907 174.900 -0.013 0.000 1.186 92 G CA 0.216 45.295 45.100 -0.035 0.000 0.753 92 G HN 0.764 nan 8.290 nan 0.000 0.526 93 A N 0.690 123.512 122.820 0.003 0.000 2.139 93 A HA 0.400 4.720 4.320 -0.000 0.000 0.221 93 A C 2.724 180.329 177.584 0.034 0.000 1.159 93 A CA 2.676 54.734 52.037 0.034 0.000 0.662 93 A CB -0.801 18.266 19.000 0.113 0.000 0.796 93 A HN 2.727 nan 8.150 nan 0.000 0.463 94 G N -2.801 106.012 108.800 0.022 0.000 2.135 94 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.183 94 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.183 94 G C -0.024 174.879 174.900 0.005 0.000 1.004 94 G CA 0.091 45.197 45.100 0.011 0.000 0.677 94 G HN 0.378 nan 8.290 nan 0.000 0.512 95 L N 0.576 121.798 121.223 -0.002 0.000 2.425 95 L HA 0.775 5.115 4.340 -0.000 0.000 0.225 95 L C 1.081 177.945 176.870 -0.009 0.000 1.222 95 L CA 1.129 55.956 54.840 -0.022 0.000 0.832 95 L CB 1.200 43.217 42.059 -0.070 0.000 1.238 95 L HN 0.584 nan 8.230 nan 0.000 0.533 96 S N 1.112 116.808 115.700 -0.006 0.000 2.590 96 S HA 0.702 5.171 4.470 -0.000 0.000 0.286 96 S C -1.348 173.251 174.600 -0.000 0.000 1.147 96 S CA -0.639 57.560 58.200 -0.001 0.000 0.963 96 S CB 0.243 63.445 63.200 0.003 0.000 1.124 96 S HN 0.627 nan 8.310 nan 0.000 0.458 97 M N 2.962 122.555 119.600 -0.013 0.000 2.429 97 M HA 0.492 4.972 4.480 -0.000 0.000 0.221 97 M C -0.566 175.687 176.300 -0.079 0.000 0.942 97 M CA -0.728 54.556 55.300 -0.027 0.000 0.805 97 M CB 0.357 32.950 32.600 -0.011 0.000 2.336 97 M HN 0.642 nan 8.290 nan 0.000 0.447 98 G N 1.243 109.994 108.800 -0.081 0.000 2.356 98 G HA2 0.761 4.721 3.960 -0.000 0.000 0.322 98 G HA3 0.761 4.721 3.960 -0.000 0.000 0.322 98 G C -1.125 173.644 174.900 -0.218 0.000 1.125 98 G CA -0.432 44.559 45.100 -0.182 0.000 0.885 98 G HN 0.865 nan 8.290 nan 0.000 0.467 99 T N 0.522 114.827 114.554 -0.416 0.000 2.885 99 T HA 0.543 4.893 4.350 -0.000 0.000 0.322 99 T C -1.179 173.358 174.700 -0.272 0.000 1.387 99 T CA -0.610 61.338 62.100 -0.253 0.000 1.041 99 T CB 1.449 70.223 68.868 -0.157 0.000 1.287 99 T HN 0.336 nan 8.240 nan 0.000 0.491 100 M N 4.287 123.813 119.600 -0.123 0.000 2.114 100 M HA 0.548 5.028 4.480 -0.000 0.000 0.332 100 M C -0.780 175.504 176.300 -0.026 0.000 1.014 100 M CA -0.562 54.700 55.300 -0.064 0.000 0.956 100 M CB 1.239 33.850 32.600 0.018 0.000 1.551 100 M HN 0.391 nan 8.290 nan 0.000 0.427 101 I N 3.197 123.774 120.570 0.012 0.000 2.325 101 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 101 I C -0.651 175.530 176.117 0.107 0.000 1.019 101 I CA -0.434 60.892 61.300 0.044 0.000 1.302 101 I CB 0.508 38.539 38.000 0.051 0.000 1.401 101 I HN 0.648 nan 8.210 nan 0.000 0.485 102 C N 5.227 124.577 119.300 0.085 0.000 2.340 102 C HA 0.901 5.361 4.460 -0.000 0.000 0.323 102 C C 0.661 175.748 174.990 0.162 0.000 1.260 102 C CA -0.543 58.551 59.018 0.126 0.000 1.464 102 C CB 0.711 28.506 27.740 0.091 0.000 2.156 102 C HN 0.996 nan 8.230 nan 0.000 0.476 103 G N 0.926 109.852 108.800 0.210 0.000 2.708 103 G HA2 0.664 4.624 3.960 -0.000 0.000 0.289 103 G HA3 0.664 4.624 3.960 -0.000 0.000 0.289 103 G C -2.147 172.941 174.900 0.313 0.000 1.416 103 G CA -0.241 45.017 45.100 0.263 0.000 0.829 103 G HN 0.551 nan 8.290 nan 0.000 0.480 104 Y N 1.455 121.866 120.300 0.185 0.000 2.441 104 Y HA 0.501 5.051 4.550 -0.000 0.000 0.345 104 Y C 0.404 176.393 175.900 0.148 0.000 1.129 104 Y CA -1.019 57.176 58.100 0.157 0.000 1.333 104 Y CB 0.696 39.242 38.460 0.143 0.000 1.104 104 Y HN 0.848 nan 8.280 nan 0.000 0.551 105 T N 0.200 114.999 114.554 0.408 0.000 2.810 105 T HA 0.331 4.681 4.350 -0.000 0.000 0.277 105 T C 1.183 176.049 174.700 0.278 0.000 0.973 105 T CA -0.245 62.008 62.100 0.254 0.000 0.949 105 T CB 1.539 70.497 68.868 0.150 0.000 1.075 105 T HN 0.475 nan 8.240 nan 0.000 0.537 106 R N 0.683 121.275 120.500 0.152 0.000 2.061 106 R HA 0.108 4.448 4.340 -0.000 0.000 0.230 106 R C 2.330 178.714 176.300 0.140 0.000 1.140 106 R CA 1.869 58.051 56.100 0.138 0.000 0.940 106 R CB -1.004 29.337 30.300 0.068 0.000 0.839 106 R HN 0.795 nan 8.270 nan 0.000 0.429 107 K N 0.382 120.845 120.400 0.104 0.000 2.025 107 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 107 K C 1.673 178.328 176.600 0.093 0.000 1.049 107 K CA 1.842 58.181 56.287 0.087 0.000 0.933 107 K CB -0.109 32.431 32.500 0.067 0.000 0.714 107 K HN 0.546 nan 8.250 nan 0.000 0.438 108 E N 0.447 120.710 120.200 0.106 0.000 2.489 108 E HA 0.135 4.484 4.350 -0.000 0.000 0.193 108 E C 0.831 177.472 176.600 0.068 0.000 1.057 108 E CA 0.190 56.645 56.400 0.092 0.000 0.866 108 E CB 0.096 29.863 29.700 0.111 0.000 0.916 108 E HN 0.248 nan 8.360 nan 0.000 0.500 109 G N 2.143 110.996 108.800 0.089 0.000 2.569 109 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.259 109 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.259 109 G C -2.616 172.103 174.900 -0.302 0.000 1.263 109 G CA -0.300 44.753 45.100 -0.079 0.000 0.928 109 G HN 0.267 nan 8.290 nan 0.000 0.572 110 P HA 0.445 nan 4.420 nan 0.000 0.292 110 P C -0.380 176.889 177.300 -0.051 0.000 1.326 110 P CA 0.190 63.050 63.100 -0.400 0.000 0.787 110 P CB 1.207 32.619 31.700 -0.481 0.000 0.903 111 T N 2.428 117.015 114.554 0.056 0.000 2.886 111 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 111 T C -0.172 174.602 174.700 0.122 0.000 1.012 111 T CA -0.637 61.506 62.100 0.072 0.000 0.982 111 T CB 1.046 69.971 68.868 0.095 0.000 1.018 111 T HN 0.105 nan 8.240 nan 0.000 0.451 112 I N 2.514 123.135 120.570 0.084 0.000 2.433 112 I HA 0.442 4.611 4.170 -0.000 0.000 0.292 112 I C -1.258 174.907 176.117 0.081 0.000 1.001 112 I CA -1.066 60.336 61.300 0.169 0.000 1.119 112 I CB 1.570 39.751 38.000 0.303 0.000 1.289 112 I HN 0.638 nan 8.210 nan 0.000 0.438 113 Y N 5.378 125.730 120.300 0.088 0.000 2.326 113 Y HA 0.289 4.839 4.550 -0.000 0.000 0.329 113 Y C -0.386 175.429 175.900 -0.141 0.000 0.973 113 Y CA -0.660 57.449 58.100 0.015 0.000 1.162 113 Y CB 1.629 40.099 38.460 0.017 0.000 1.147 113 Y HN 0.431 nan 8.280 nan 0.000 0.456 114 Y N 3.758 123.827 120.300 -0.384 0.000 2.319 114 Y HA 0.630 5.180 4.550 -0.000 0.000 0.328 114 Y C -1.125 174.657 175.900 -0.198 0.000 1.133 114 Y CA -0.426 57.348 58.100 -0.544 0.000 1.265 114 Y CB 0.720 38.518 38.460 -1.105 0.000 1.218 114 Y HN 0.336 nan 8.280 nan 0.000 0.508 115 V N 6.462 125.966 119.914 -0.684 0.000 2.777 115 V HA 0.324 4.444 4.120 -0.000 0.000 0.306 115 V C -1.272 174.473 176.094 -0.582 0.000 1.112 115 V CA -0.780 61.257 62.300 -0.438 0.000 0.917 115 V CB 1.941 33.641 31.823 -0.206 0.000 1.018 115 V HN 0.902 nan 8.190 nan 0.000 0.426 116 D N 1.807 121.996 120.400 -0.351 0.000 2.559 116 D HA 0.328 4.968 4.640 -0.000 0.000 0.250 116 D C 0.950 177.203 176.300 -0.077 0.000 1.135 116 D CA 0.034 53.899 54.000 -0.226 0.000 0.955 116 D CB 1.592 42.301 40.800 -0.152 0.000 1.442 116 D HN 0.401 nan 8.370 nan 0.000 0.471 117 S N -0.667 115.005 115.700 -0.047 0.000 2.500 117 S HA -0.163 4.307 4.470 -0.000 0.000 0.239 117 S C 0.867 175.487 174.600 0.034 0.000 0.989 117 S CA 0.819 59.009 58.200 -0.017 0.000 0.951 117 S CB -0.360 62.828 63.200 -0.019 0.000 0.759 117 S HN 0.461 nan 8.310 nan 0.000 0.523 118 D N 1.555 121.987 120.400 0.055 0.000 2.234 118 D HA 0.170 4.810 4.640 -0.000 0.000 0.205 118 D C 1.614 177.998 176.300 0.140 0.000 0.962 118 D CA 1.239 55.294 54.000 0.092 0.000 0.855 118 D CB -0.147 40.706 40.800 0.090 0.000 0.951 118 D HN 0.647 nan 8.370 nan 0.000 0.500 119 G N -0.239 108.620 108.800 0.098 0.000 2.192 119 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.193 119 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.193 119 G C 0.417 175.306 174.900 -0.018 0.000 0.999 119 G CA 0.130 45.268 45.100 0.063 0.000 0.659 119 G HN 0.249 nan 8.290 nan 0.000 0.503 120 T N 0.543 115.121 114.554 0.040 0.000 2.919 120 T HA 0.497 4.847 4.350 -0.000 0.000 0.302 120 T C 0.396 175.144 174.700 0.080 0.000 1.031 120 T CA 0.496 62.644 62.100 0.080 0.000 1.127 120 T CB 1.441 70.427 68.868 0.197 0.000 0.952 120 T HN 0.554 nan 8.240 nan 0.000 0.540 121 R N 3.191 123.749 120.500 0.096 0.000 2.575 121 R HA 0.457 4.797 4.340 -0.000 0.000 0.292 121 R C -1.499 174.925 176.300 0.208 0.000 1.246 121 R CA -0.437 55.735 56.100 0.120 0.000 0.973 121 R CB 0.374 30.698 30.300 0.040 0.000 1.187 121 R HN 0.560 nan 8.270 nan 0.000 0.478 122 L N 3.457 124.841 121.223 0.267 0.000 2.334 122 L HA 0.536 4.876 4.340 -0.000 0.000 0.276 122 L C -0.307 176.713 176.870 0.249 0.000 1.014 122 L CA -1.150 53.840 54.840 0.249 0.000 0.815 122 L CB 2.034 44.229 42.059 0.227 0.000 1.268 122 L HN 0.490 nan 8.230 nan 0.000 0.428 123 K N 1.171 121.662 120.400 0.152 0.000 2.118 123 K HA 0.770 5.090 4.320 -0.000 0.000 0.267 123 K C -0.331 176.383 176.600 0.190 0.000 0.991 123 K CA -0.170 56.054 56.287 -0.104 0.000 0.916 123 K CB 1.764 34.122 32.500 -0.236 0.000 1.041 123 K HN 0.710 nan 8.250 nan 0.000 0.455 124 G N 1.247 110.190 108.800 0.238 0.000 2.554 124 G HA2 0.204 4.164 3.960 -0.000 0.000 0.306 124 G HA3 0.204 4.164 3.960 -0.000 0.000 0.306 124 G C -0.976 173.911 174.900 -0.020 0.000 1.320 124 G CA -0.529 44.614 45.100 0.072 0.000 0.800 124 G HN 0.595 nan 8.290 nan 0.000 0.481 125 D N -1.089 119.181 120.400 -0.217 0.000 2.482 125 D HA 0.202 4.842 4.640 -0.000 0.000 0.251 125 D C 0.442 176.667 176.300 -0.124 0.000 1.073 125 D CA 0.737 54.695 54.000 -0.069 0.000 0.892 125 D CB 1.566 42.325 40.800 -0.069 0.000 1.202 125 D HN 0.224 nan 8.370 nan 0.000 0.496 126 I N 0.797 121.131 120.570 -0.393 0.000 2.499 126 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 126 I C -1.420 174.407 176.117 -0.483 0.000 1.048 126 I CA -0.644 60.486 61.300 -0.283 0.000 1.062 126 I CB 2.057 39.878 38.000 -0.298 0.000 1.238 126 I HN -0.312 nan 8.210 nan 0.000 0.426 127 F N 4.242 124.236 119.950 0.073 0.000 2.578 127 F HA 0.573 5.100 4.527 -0.000 0.000 0.311 127 F C -0.528 175.229 175.800 -0.071 0.000 1.094 127 F CA -0.743 57.302 58.000 0.076 0.000 0.923 127 F CB 2.066 41.151 39.000 0.142 0.000 1.230 127 F HN 0.302 nan 8.300 nan 0.000 0.450 128 C N 2.837 122.179 119.300 0.071 0.000 2.516 128 C HA 0.794 5.254 4.460 -0.000 0.000 0.338 128 C C -0.688 174.371 174.990 0.114 0.000 1.132 128 C CA -1.087 57.848 59.018 -0.138 0.000 1.310 128 C CB 0.932 28.207 27.740 -0.776 0.000 1.898 128 C HN 0.687 nan 8.230 nan 0.000 0.452 129 V N 1.739 121.735 119.914 0.136 0.000 2.735 129 V HA 1.109 5.229 4.120 -0.000 0.000 0.310 129 V C -0.049 176.118 176.094 0.122 0.000 1.061 129 V CA 0.485 62.893 62.300 0.180 0.000 0.913 129 V CB 1.195 33.151 31.823 0.222 0.000 1.005 129 V HN 1.685 nan 8.190 nan 0.000 0.428 130 G N 2.911 111.785 108.800 0.124 0.000 2.357 130 G HA2 0.302 4.262 3.960 -0.000 0.000 0.289 130 G HA3 0.302 4.262 3.960 -0.000 0.000 0.289 130 G C 0.217 175.188 174.900 0.117 0.000 1.302 130 G CA 0.196 45.360 45.100 0.106 0.000 0.936 130 G HN 1.913 nan 8.290 nan 0.000 0.513 131 S N -1.341 114.436 115.700 0.128 0.000 2.528 131 S HA 0.336 4.806 4.470 -0.000 0.000 0.219 131 S C 1.791 176.525 174.600 0.223 0.000 0.985 131 S CA 1.477 59.771 58.200 0.157 0.000 0.914 131 S CB 0.685 63.989 63.200 0.173 0.000 0.776 131 S HN 1.892 nan 8.310 nan 0.000 0.526 132 G N 1.563 110.499 108.800 0.227 0.000 3.324 132 G HA2 0.165 4.124 3.960 -0.000 0.000 0.251 132 G HA3 0.165 4.124 3.960 -0.000 0.000 0.251 132 G C 1.204 176.267 174.900 0.272 0.000 1.072 132 G CA 0.167 45.481 45.100 0.356 0.000 0.787 132 G HN 0.621 nan 8.290 nan 0.000 0.537 133 Q N 1.042 120.942 119.800 0.167 0.000 2.133 133 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 133 Q C 2.197 178.303 176.000 0.177 0.000 0.991 133 Q CA 2.381 58.262 55.803 0.131 0.000 0.867 133 Q CB -1.309 27.532 28.738 0.171 0.000 0.911 133 Q HN 0.329 nan 8.270 nan 0.000 0.417 134 T N -1.327 113.274 114.554 0.077 0.000 2.759 134 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 134 T C 1.439 176.077 174.700 -0.103 0.000 1.042 134 T CA 1.405 63.467 62.100 -0.063 0.000 1.140 134 T CB -0.537 68.127 68.868 -0.341 0.000 0.864 134 T HN 0.340 nan 8.240 nan 0.000 0.455 135 F N 2.229 122.239 119.950 0.099 0.000 2.187 135 F HA 0.362 4.889 4.527 -0.000 0.000 0.295 135 F C 2.997 178.833 175.800 0.060 0.000 1.091 135 F CA 0.348 58.392 58.000 0.074 0.000 1.308 135 F CB -1.109 37.928 39.000 0.063 0.000 1.030 135 F HN 0.226 nan 8.300 nan 0.000 0.487 136 A N -0.416 122.539 122.820 0.225 0.000 1.883 136 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 136 A C 1.996 179.595 177.584 0.026 0.000 1.186 136 A CA 1.609 53.691 52.037 0.074 0.000 0.624 136 A CB -1.514 17.475 19.000 -0.019 0.000 0.822 136 A HN 0.393 nan 8.150 nan 0.000 0.444 137 Y N 0.595 120.916 120.300 0.035 0.000 2.241 137 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 137 Y C 2.611 178.496 175.900 -0.025 0.000 1.166 137 Y CA 0.693 58.784 58.100 -0.016 0.000 1.203 137 Y CB -0.987 37.449 38.460 -0.040 0.000 0.977 137 Y HN 0.328 nan 8.280 nan 0.000 0.529 138 G N -0.566 108.328 108.800 0.156 0.000 2.637 138 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 138 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 138 G C 1.865 176.798 174.900 0.055 0.000 1.289 138 G CA 1.646 46.800 45.100 0.090 0.000 0.816 138 G HN 0.217 nan 8.290 nan 0.000 0.580 139 V N 0.589 120.530 119.914 0.045 0.000 2.313 139 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 139 V C 2.872 178.955 176.094 -0.019 0.000 1.070 139 V CA 1.855 64.156 62.300 0.002 0.000 1.057 139 V CB -0.586 31.230 31.823 -0.012 0.000 0.653 139 V HN 0.266 nan 8.190 nan 0.000 0.450 140 L N -0.103 121.109 121.223 -0.019 0.000 2.005 140 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 140 L C 2.259 179.109 176.870 -0.034 0.000 1.072 140 L CA 2.032 56.833 54.840 -0.065 0.000 0.744 140 L CB -1.006 40.996 42.059 -0.094 0.000 0.895 140 L HN 0.339 nan 8.230 nan 0.000 0.433 141 D N -0.997 119.416 120.400 0.021 0.000 2.104 141 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 141 D C 2.237 178.545 176.300 0.013 0.000 0.994 141 D CA 1.795 55.804 54.000 0.016 0.000 0.830 141 D CB -0.023 40.791 40.800 0.022 0.000 0.959 141 D HN 0.482 nan 8.370 nan 0.000 0.452 142 S N 0.196 115.900 115.700 0.008 0.000 2.406 142 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 142 S C 1.528 176.129 174.600 0.001 0.000 1.020 142 S CA 0.850 59.051 58.200 0.003 0.000 0.965 142 S CB -0.207 62.991 63.200 -0.003 0.000 0.798 142 S HN 0.167 nan 8.310 nan 0.000 0.488 143 N N -0.555 118.139 118.700 -0.009 0.000 2.322 143 N HA 0.226 4.965 4.740 -0.000 0.000 0.181 143 N C -0.046 175.436 175.510 -0.046 0.000 1.088 143 N CA -0.254 52.779 53.050 -0.028 0.000 0.885 143 N CB -0.058 38.403 38.487 -0.044 0.000 1.013 143 N HN 0.502 nan 8.380 nan 0.000 0.472 144 Y N 2.495 122.690 120.300 -0.176 0.000 2.712 144 Y HA 0.030 4.580 4.550 -0.000 0.000 0.333 144 Y C -0.381 175.458 175.900 -0.103 0.000 1.225 144 Y CA 0.317 58.279 58.100 -0.229 0.000 1.499 144 Y CB 0.345 38.632 38.460 -0.287 0.000 1.288 144 Y HN -0.174 nan 8.280 nan 0.000 0.575 145 K N 6.831 126.710 120.400 -0.868 0.000 2.550 145 K HA -0.045 4.275 4.320 -0.000 0.000 0.252 145 K C -0.155 176.048 176.600 -0.662 0.000 0.943 145 K CA -0.789 55.188 56.287 -0.517 0.000 0.806 145 K CB 0.887 33.264 32.500 -0.206 0.000 1.289 145 K HN 0.899 nan 8.250 nan 0.000 0.435 146 W N 3.998 125.025 121.300 -0.455 0.000 2.341 146 W HA -0.151 4.509 4.660 -0.000 0.000 0.283 146 W C -0.485 176.021 176.519 -0.021 0.000 1.215 146 W CA 1.840 59.087 57.345 -0.164 0.000 1.211 146 W CB 0.269 29.746 29.460 0.028 0.000 1.131 146 W HN 0.671 nan 8.180 nan 0.000 0.552 147 D N 1.331 121.734 120.400 0.004 0.000 2.690 147 D HA 0.158 4.798 4.640 -0.000 0.000 0.236 147 D C 0.065 176.346 176.300 -0.031 0.000 1.218 147 D CA 0.056 54.048 54.000 -0.013 0.000 0.829 147 D CB -0.392 40.459 40.800 0.086 0.000 1.009 147 D HN -0.089 nan 8.370 nan 0.000 0.482 148 L N 1.222 122.415 121.223 -0.050 0.000 2.397 148 L HA 0.167 4.507 4.340 -0.000 0.000 0.271 148 L C 1.164 178.090 176.870 0.094 0.000 1.148 148 L CA -0.443 54.372 54.840 -0.042 0.000 0.825 148 L CB 0.822 42.752 42.059 -0.215 0.000 1.117 148 L HN 0.211 nan 8.230 nan 0.000 0.456 149 S N 1.927 117.657 115.700 0.050 0.000 2.617 149 S HA 0.117 4.587 4.470 -0.000 0.000 0.255 149 S C 1.048 175.738 174.600 0.150 0.000 1.318 149 S CA -0.843 57.410 58.200 0.088 0.000 0.978 149 S CB 0.988 64.216 63.200 0.047 0.000 0.961 149 S HN 0.347 nan 8.310 nan 0.000 0.582 150 V N 0.681 120.682 119.914 0.144 0.000 2.379 150 V HA -0.057 4.063 4.120 -0.000 0.000 0.243 150 V C 2.753 178.875 176.094 0.046 0.000 1.035 150 V CA 1.786 64.163 62.300 0.128 0.000 1.035 150 V CB -1.268 30.620 31.823 0.109 0.000 0.673 150 V HN 0.992 nan 8.190 nan 0.000 0.457 151 E N 0.602 120.842 120.200 0.067 0.000 2.085 151 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 151 E C 1.715 178.354 176.600 0.066 0.000 0.994 151 E CA 2.071 58.513 56.400 0.069 0.000 0.801 151 E CB -0.042 29.690 29.700 0.053 0.000 0.743 151 E HN 0.680 nan 8.360 nan 0.000 0.453 152 D N -0.344 120.082 120.400 0.043 0.000 2.194 152 D HA -0.013 4.627 4.640 -0.000 0.000 0.204 152 D C 1.701 178.012 176.300 0.018 0.000 0.964 152 D CA 1.036 55.072 54.000 0.060 0.000 0.846 152 D CB -0.075 40.740 40.800 0.024 0.000 0.962 152 D HN 0.263 nan 8.370 nan 0.000 0.490 153 A N 0.291 123.051 122.820 -0.100 0.000 1.933 153 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 153 A C 2.082 179.600 177.584 -0.110 0.000 1.175 153 A CA 0.968 52.854 52.037 -0.253 0.000 0.628 153 A CB -0.656 17.857 19.000 -0.811 0.000 0.814 153 A HN 0.200 nan 8.150 nan 0.000 0.444 154 L N -2.545 118.626 121.223 -0.087 0.000 2.095 154 L HA -0.104 4.236 4.340 -0.000 0.000 0.204 154 L C 2.521 179.399 176.870 0.014 0.000 1.080 154 L CA 1.298 56.102 54.840 -0.060 0.000 0.759 154 L CB -0.515 41.531 42.059 -0.021 0.000 0.914 154 L HN 0.543 nan 8.230 nan 0.000 0.439 155 Y N 0.236 120.518 120.300 -0.029 0.000 2.274 155 Y HA -0.251 4.299 4.550 -0.000 0.000 0.290 155 Y C 2.243 178.140 175.900 -0.005 0.000 1.145 155 Y CA 1.218 59.311 58.100 -0.012 0.000 1.203 155 Y CB -0.047 38.410 38.460 -0.006 0.000 0.984 155 Y HN 0.057 nan 8.280 nan 0.000 0.533 156 L N 0.155 121.327 121.223 -0.085 0.000 2.017 156 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 156 L C 2.479 179.290 176.870 -0.098 0.000 1.073 156 L CA 2.324 57.086 54.840 -0.131 0.000 0.745 156 L CB -1.409 40.615 42.059 -0.057 0.000 0.894 156 L HN 0.269 nan 8.230 nan 0.000 0.432 157 G N -0.913 107.903 108.800 0.027 0.000 2.422 157 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 157 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 157 G C 1.741 176.601 174.900 -0.067 0.000 1.146 157 G CA 0.905 46.037 45.100 0.054 0.000 0.769 157 G HN 0.424 nan 8.290 nan 0.000 0.547 158 K N 0.130 120.438 120.400 -0.152 0.000 2.001 158 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 158 K C 2.594 179.074 176.600 -0.200 0.000 1.048 158 K CA 1.198 57.375 56.287 -0.184 0.000 0.932 158 K CB -0.137 32.244 32.500 -0.198 0.000 0.715 158 K HN 0.137 nan 8.250 nan 0.000 0.437 159 R N 0.833 121.110 120.500 -0.373 0.000 2.127 159 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 159 R C 2.017 178.253 176.300 -0.107 0.000 1.134 159 R CA 1.969 57.894 56.100 -0.292 0.000 0.975 159 R CB -0.542 29.470 30.300 -0.479 0.000 0.865 159 R HN 0.127 nan 8.270 nan 0.000 0.447 160 S N 0.235 115.878 115.700 -0.095 0.000 2.343 160 S HA -0.059 4.411 4.470 -0.000 0.000 0.219 160 S C 1.784 176.393 174.600 0.014 0.000 1.033 160 S CA 1.268 59.455 58.200 -0.022 0.000 1.014 160 S CB -0.241 62.948 63.200 -0.018 0.000 0.915 160 S HN 0.217 nan 8.310 nan 0.000 0.435 161 I N 1.600 122.169 120.570 -0.002 0.000 2.248 161 I HA -0.153 4.016 4.170 -0.000 0.000 0.248 161 I C 2.311 178.445 176.117 0.028 0.000 1.107 161 I CA 1.035 62.344 61.300 0.015 0.000 1.373 161 I CB -1.340 36.658 38.000 -0.003 0.000 1.055 161 I HN 0.266 nan 8.210 nan 0.000 0.418 162 L N 1.543 122.782 121.223 0.027 0.000 2.042 162 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 162 L C 2.635 179.587 176.870 0.138 0.000 1.076 162 L CA 2.240 57.122 54.840 0.070 0.000 0.749 162 L CB -0.900 41.213 42.059 0.090 0.000 0.893 162 L HN 0.197 nan 8.230 nan 0.000 0.432 163 A N -0.405 122.514 122.820 0.166 0.000 1.892 163 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 163 A C 2.452 180.079 177.584 0.071 0.000 1.188 163 A CA 2.358 54.523 52.037 0.214 0.000 0.631 163 A CB -1.333 17.765 19.000 0.165 0.000 0.822 163 A HN 0.626 nan 8.150 nan 0.000 0.447 164 A N -0.208 122.644 122.820 0.054 0.000 1.834 164 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 164 A C 2.599 180.110 177.584 -0.122 0.000 1.203 164 A CA 2.877 54.898 52.037 -0.027 0.000 0.621 164 A CB -1.521 17.540 19.000 0.101 0.000 0.841 164 A HN 1.465 nan 8.150 nan 0.000 0.446 165 A N -0.838 121.959 122.820 -0.038 0.000 1.957 165 A HA -0.409 3.911 4.320 -0.000 0.000 0.224 165 A C 2.089 179.609 177.584 -0.107 0.000 1.287 165 A CA 3.124 55.125 52.037 -0.060 0.000 0.682 165 A CB -1.260 17.718 19.000 -0.036 0.000 0.833 165 A HN 0.901 nan 8.150 nan 0.000 0.482 166 H N -0.802 118.134 119.070 -0.222 0.000 2.299 166 H HA 0.005 4.561 4.556 -0.000 0.000 0.302 166 H C 2.266 177.408 175.328 -0.310 0.000 1.078 166 H CA 2.046 57.913 56.048 -0.301 0.000 1.323 166 H CB -0.086 29.538 29.762 -0.230 0.000 1.381 166 H HN 0.357 nan 8.280 nan 0.000 0.498 167 R N 0.294 120.459 120.500 -0.558 0.000 2.080 167 R HA 0.013 4.353 4.340 -0.000 0.000 0.222 167 R C 0.187 176.153 176.300 -0.557 0.000 1.107 167 R CA 0.767 56.422 56.100 -0.742 0.000 0.980 167 R CB -0.739 28.881 30.300 -1.134 0.000 0.879 167 R HN 0.400 nan 8.270 nan 0.000 0.439 168 D N 0.457 120.554 120.400 -0.506 0.000 2.339 168 D HA 0.169 4.809 4.640 -0.000 0.000 0.256 168 D C 0.856 177.050 176.300 -0.175 0.000 1.214 168 D CA 0.081 53.980 54.000 -0.169 0.000 0.877 168 D CB 1.342 42.163 40.800 0.034 0.000 1.111 168 D HN 0.139 nan 8.370 nan 0.000 0.478 169 A N 3.741 126.414 122.820 -0.245 0.000 1.972 169 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 169 A C 1.192 178.507 177.584 -0.449 0.000 1.169 169 A CA 1.092 52.887 52.037 -0.403 0.000 0.635 169 A CB -0.629 18.029 19.000 -0.571 0.000 0.810 169 A HN 0.740 nan 8.150 nan 0.000 0.446 170 Y N 0.206 120.498 120.300 -0.013 0.000 2.471 170 Y HA 0.281 4.831 4.550 -0.000 0.000 0.286 170 Y C 0.690 176.583 175.900 -0.011 0.000 1.188 170 Y CA -0.045 58.051 58.100 -0.006 0.000 1.286 170 Y CB -0.084 38.386 38.460 0.017 0.000 1.072 170 Y HN 0.092 nan 8.280 nan 0.000 0.517 171 S N -0.698 115.028 115.700 0.044 0.000 2.526 171 S HA 0.834 5.304 4.470 -0.000 0.000 0.293 171 S C 0.163 174.744 174.600 -0.032 0.000 1.092 171 S CA -0.271 57.944 58.200 0.025 0.000 0.980 171 S CB 1.948 65.172 63.200 0.040 0.000 1.048 171 S HN 0.471 nan 8.310 nan 0.000 0.483 172 G N 0.171 108.958 108.800 -0.023 0.000 2.343 172 G HA2 0.533 4.493 3.960 -0.000 0.000 0.289 172 G HA3 0.533 4.493 3.960 -0.000 0.000 0.289 172 G C -0.010 174.872 174.900 -0.029 0.000 1.295 172 G CA 0.257 45.330 45.100 -0.044 0.000 0.869 172 G HN 1.656 nan 8.290 nan 0.000 0.522 173 G N -0.973 107.806 108.800 -0.035 0.000 3.110 173 G HA2 0.427 4.387 3.960 -0.000 0.000 0.238 173 G HA3 0.427 4.387 3.960 -0.000 0.000 0.238 173 G C 0.314 175.218 174.900 0.005 0.000 1.647 173 G CA 0.972 46.061 45.100 -0.017 0.000 1.146 173 G HN 2.664 nan 8.290 nan 0.000 0.545 174 S N -0.576 115.138 115.700 0.024 0.000 2.540 174 S HA 0.735 5.205 4.470 -0.000 0.000 0.275 174 S C -0.639 173.992 174.600 0.051 0.000 1.123 174 S CA -0.160 58.071 58.200 0.052 0.000 0.907 174 S CB 2.350 65.593 63.200 0.072 0.000 1.081 174 S HN 1.426 nan 8.310 nan 0.000 0.476 175 V N 2.383 122.320 119.914 0.040 0.000 2.686 175 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 175 V C 0.056 176.151 176.094 0.002 0.000 1.057 175 V CA -0.621 61.677 62.300 -0.003 0.000 1.012 175 V CB 0.899 32.679 31.823 -0.072 0.000 1.006 175 V HN 0.976 nan 8.190 nan 0.000 0.477 176 N N 2.648 121.366 118.700 0.030 0.000 2.296 176 N HA 0.678 5.418 4.740 -0.000 0.000 0.294 176 N C -1.419 174.118 175.510 0.044 0.000 1.033 176 N CA -0.614 52.489 53.050 0.089 0.000 0.839 176 N CB 1.886 40.537 38.487 0.273 0.000 1.395 176 N HN 0.531 nan 8.380 nan 0.000 0.479 177 L N 2.583 123.725 121.223 -0.135 0.000 2.342 177 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 177 L C -1.332 175.455 176.870 -0.140 0.000 1.008 177 L CA -0.744 54.037 54.840 -0.099 0.000 0.818 177 L CB 1.193 43.140 42.059 -0.187 0.000 1.296 177 L HN 0.529 nan 8.230 nan 0.000 0.427 178 Y N 0.040 120.337 120.300 -0.005 0.000 2.562 178 Y HA 0.412 4.962 4.550 -0.000 0.000 0.345 178 Y C -0.617 175.300 175.900 0.027 0.000 1.045 178 Y CA -0.782 57.371 58.100 0.088 0.000 1.028 178 Y CB 1.981 40.495 38.460 0.091 0.000 1.297 178 Y HN 0.466 nan 8.280 nan 0.000 0.463 179 H N 1.213 120.353 119.070 0.117 0.000 2.689 179 H HA 0.732 5.288 4.556 -0.000 0.000 0.346 179 H C -2.000 173.444 175.328 0.194 0.000 1.037 179 H CA -0.914 55.156 56.048 0.036 0.000 1.234 179 H CB 1.419 31.086 29.762 -0.158 0.000 1.572 179 H HN 0.499 nan 8.280 nan 0.000 0.524 180 V N 5.107 125.253 119.914 0.385 0.000 2.394 180 V HA 0.271 4.391 4.120 -0.000 0.000 0.282 180 V C 0.522 176.713 176.094 0.161 0.000 1.031 180 V CA -0.360 62.088 62.300 0.247 0.000 0.881 180 V CB 1.282 33.277 31.823 0.287 0.000 0.982 180 V HN 0.912 nan 8.190 nan 0.000 0.451 181 T N 0.122 114.652 114.554 -0.039 0.000 2.926 181 T HA 0.386 4.736 4.350 -0.000 0.000 0.289 181 T C 0.698 175.190 174.700 -0.347 0.000 1.054 181 T CA -0.554 61.440 62.100 -0.177 0.000 1.015 181 T CB 1.842 70.526 68.868 -0.307 0.000 1.167 181 T HN 0.657 nan 8.240 nan 0.000 0.526 182 E N -0.414 119.253 120.200 -0.889 0.000 2.510 182 E HA -0.136 4.214 4.350 -0.000 0.000 0.202 182 E C 0.311 176.807 176.600 -0.173 0.000 1.072 182 E CA 0.879 56.809 56.400 -0.784 0.000 0.883 182 E CB 0.011 29.183 29.700 -0.880 0.000 0.818 182 E HN 0.560 nan 8.360 nan 0.000 0.548 183 D N -0.755 119.564 120.400 -0.136 0.000 2.433 183 D HA 0.194 4.834 4.640 -0.000 0.000 0.211 183 D C 0.536 176.681 176.300 -0.258 0.000 1.114 183 D CA 0.730 54.719 54.000 -0.020 0.000 0.837 183 D CB 1.371 42.114 40.800 -0.094 0.000 0.984 183 D HN 0.256 nan 8.370 nan 0.000 0.505 184 G N 0.852 109.462 108.800 -0.316 0.000 2.353 184 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.424 184 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.424 184 G C -1.296 173.442 174.900 -0.269 0.000 1.320 184 G CA -0.740 44.001 45.100 -0.598 0.000 0.995 184 G HN 0.043 nan 8.290 nan 0.000 0.580 185 W N -0.662 120.531 121.300 -0.180 0.000 2.375 185 W HA 0.781 5.441 4.660 -0.000 0.000 0.336 185 W C -1.075 175.462 176.519 0.029 0.000 1.160 185 W CA -1.266 56.063 57.345 -0.026 0.000 1.266 185 W CB 0.660 30.173 29.460 0.089 0.000 1.195 185 W HN 0.383 nan 8.180 nan 0.000 0.599 186 I N 2.365 123.189 120.570 0.424 0.000 2.498 186 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 186 I C -0.655 175.831 176.117 0.616 0.000 1.032 186 I CA -1.222 60.307 61.300 0.381 0.000 1.073 186 I CB 1.235 39.404 38.000 0.281 0.000 1.251 186 I HN 0.326 nan 8.210 nan 0.000 0.426 187 Y N 5.186 125.708 120.300 0.370 0.000 2.359 187 Y HA 0.249 4.799 4.550 -0.000 0.000 0.330 187 Y C 0.458 176.469 175.900 0.185 0.000 1.143 187 Y CA 0.053 58.165 58.100 0.019 0.000 1.318 187 Y CB 0.428 38.870 38.460 -0.031 0.000 1.234 187 Y HN 0.552 nan 8.280 nan 0.000 0.522 188 H N 4.729 123.416 119.070 -0.638 0.000 2.505 188 H HA 0.322 4.878 4.556 -0.000 0.000 0.260 188 H C 0.705 175.725 175.328 -0.513 0.000 1.168 188 H CA -0.068 55.739 56.048 -0.402 0.000 0.945 188 H CB 0.017 29.692 29.762 -0.145 0.000 1.800 188 H HN 1.008 nan 8.280 nan 0.000 0.586 189 G N 1.842 110.010 108.800 -1.053 0.000 2.796 189 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.571 189 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.571 189 G C -0.720 174.040 174.900 -0.234 0.000 1.370 189 G CA -0.565 44.199 45.100 -0.560 0.000 0.856 189 G HN 0.475 nan 8.290 nan 0.000 0.538 190 N N 0.292 119.081 118.700 0.149 0.000 2.483 190 N HA 0.364 5.104 4.740 -0.000 0.000 0.267 190 N C -0.723 174.984 175.510 0.328 0.000 0.998 190 N CA -0.428 52.783 53.050 0.268 0.000 0.918 190 N CB 0.671 39.294 38.487 0.227 0.000 1.215 190 N HN 0.674 nan 8.380 nan 0.000 0.500 191 H N 1.425 120.497 119.070 0.005 0.000 2.504 191 H HA 0.099 4.654 4.556 -0.000 0.000 0.322 191 H C -0.833 174.509 175.328 0.024 0.000 1.055 191 H CA -0.877 55.180 56.048 0.016 0.000 1.231 191 H CB 1.902 31.674 29.762 0.016 0.000 1.417 191 H HN 0.555 nan 8.280 nan 0.000 0.472 192 D N 3.054 123.535 120.400 0.134 0.000 2.401 192 D HA -0.052 4.588 4.640 -0.000 0.000 0.254 192 D C 0.977 177.323 176.300 0.076 0.000 1.192 192 D CA -0.063 53.988 54.000 0.085 0.000 0.885 192 D CB 1.276 42.114 40.800 0.063 0.000 1.147 192 D HN 0.232 nan 8.370 nan 0.000 0.478 193 V N 4.459 124.398 119.914 0.042 0.000 2.469 193 V HA -0.161 3.959 4.120 -0.000 0.000 0.251 193 V C 2.265 178.350 176.094 -0.015 0.000 1.064 193 V CA 2.211 64.518 62.300 0.011 0.000 1.066 193 V CB -0.837 30.970 31.823 -0.028 0.000 0.667 193 V HN 0.826 nan 8.190 nan 0.000 0.461 194 G N -0.167 108.628 108.800 -0.008 0.000 2.545 194 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 194 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 194 G C 1.414 176.359 174.900 0.076 0.000 1.218 194 G CA 1.074 46.172 45.100 -0.003 0.000 0.787 194 G HN 0.574 nan 8.290 nan 0.000 0.571 195 E N -0.120 120.159 120.200 0.132 0.000 2.077 195 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 195 E C 2.439 179.143 176.600 0.173 0.000 0.989 195 E CA 0.685 57.202 56.400 0.194 0.000 0.800 195 E CB -0.210 29.570 29.700 0.134 0.000 0.746 195 E HN 0.304 nan 8.360 nan 0.000 0.452 196 L N 0.669 121.966 121.223 0.123 0.000 2.079 196 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 196 L C 2.027 178.942 176.870 0.074 0.000 1.081 196 L CA 1.395 56.304 54.840 0.116 0.000 0.752 196 L CB -0.428 41.702 42.059 0.118 0.000 0.896 196 L HN 0.059 nan 8.230 nan 0.000 0.433 197 F N -0.567 119.282 119.950 -0.169 0.000 2.010 197 F HA -0.280 4.247 4.527 -0.000 0.000 0.296 197 F C 2.031 177.689 175.800 -0.237 0.000 1.146 197 F CA 2.133 59.909 58.000 -0.374 0.000 1.181 197 F CB -1.021 37.523 39.000 -0.761 0.000 0.965 197 F HN 0.121 nan 8.300 nan 0.000 0.480 198 W N 0.798 122.117 121.300 0.031 0.000 2.290 198 W HA -0.299 4.361 4.660 -0.000 0.000 0.311 198 W C 2.697 179.158 176.519 -0.096 0.000 1.238 198 W CA 1.582 58.898 57.345 -0.048 0.000 1.255 198 W CB -0.578 28.915 29.460 0.055 0.000 1.145 198 W HN 0.051 nan 8.180 nan 0.000 0.506 199 K N 0.382 120.882 120.400 0.167 0.000 1.991 199 K HA -0.218 4.101 4.320 -0.000 0.000 0.212 199 K C 1.772 178.398 176.600 0.044 0.000 1.049 199 K CA 2.182 58.529 56.287 0.101 0.000 0.932 199 K CB -0.617 31.945 32.500 0.104 0.000 0.717 199 K HN -0.042 nan 8.250 nan 0.000 0.441 200 V N 1.875 121.796 119.914 0.011 0.000 2.255 200 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 200 V C 2.466 178.546 176.094 -0.023 0.000 1.051 200 V CA 2.253 64.570 62.300 0.029 0.000 1.018 200 V CB -0.612 31.253 31.823 0.070 0.000 0.641 200 V HN 0.466 nan 8.190 nan 0.000 0.445 201 K N 0.241 120.539 120.400 -0.171 0.000 2.034 201 K HA -0.334 3.985 4.320 -0.000 0.000 0.214 201 K C 2.194 178.785 176.600 -0.016 0.000 1.051 201 K CA 2.489 58.698 56.287 -0.130 0.000 0.931 201 K CB -0.244 32.071 32.500 -0.308 0.000 0.715 201 K HN 0.462 nan 8.250 nan 0.000 0.446 202 E N 0.756 120.964 120.200 0.014 0.000 2.077 202 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 202 E C 1.082 177.693 176.600 0.018 0.000 0.989 202 E CA 1.863 58.284 56.400 0.035 0.000 0.800 202 E CB 0.106 29.838 29.700 0.053 0.000 0.746 202 E HN 0.474 nan 8.360 nan 0.000 0.452 203 E N -0.769 119.440 120.200 0.015 0.000 2.474 203 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 203 E C 1.106 177.705 176.600 -0.001 0.000 1.039 203 E CA 0.155 56.556 56.400 0.002 0.000 0.881 203 E CB 0.408 30.105 29.700 -0.005 0.000 0.970 203 E HN 0.272 nan 8.360 nan 0.000 0.486 204 E N -0.944 119.262 120.200 0.010 0.000 2.536 204 E HA 0.071 4.421 4.350 -0.000 0.000 0.220 204 E C 1.137 177.736 176.600 -0.003 0.000 0.876 204 E CA 0.565 56.971 56.400 0.010 0.000 1.190 204 E CB 0.721 30.447 29.700 0.043 0.000 1.191 204 E HN 0.232 nan 8.360 nan 0.000 0.557 205 G N 1.434 110.234 108.800 0.001 0.000 2.347 205 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.247 205 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.247 205 G C 0.555 175.451 174.900 -0.008 0.000 1.037 205 G CA 0.634 45.734 45.100 0.001 0.000 0.622 205 G HN 0.508 nan 8.290 nan 0.000 0.521 206 S N -0.117 115.556 115.700 -0.046 0.000 2.580 206 S HA 0.443 4.912 4.470 -0.000 0.000 0.261 206 S C 0.587 175.156 174.600 -0.052 0.000 1.366 206 S CA 0.755 58.872 58.200 -0.137 0.000 0.996 206 S CB 0.291 63.319 63.200 -0.288 0.000 0.902 206 S HN 1.511 nan 8.310 nan 0.000 0.566 207 F N -0.370 119.554 119.950 -0.044 0.000 2.890 207 F HA -0.153 4.374 4.527 -0.000 0.000 0.333 207 F C 0.932 176.738 175.800 0.010 0.000 1.012 207 F CA 0.327 58.310 58.000 -0.029 0.000 1.090 207 F CB -2.594 36.285 39.000 -0.202 0.000 1.281 207 F HN 0.728 nan 8.300 nan 0.000 0.786 208 N N 0.835 119.627 118.700 0.153 0.000 2.109 208 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 208 N C 1.452 177.054 175.510 0.153 0.000 1.034 208 N CA 1.461 54.586 53.050 0.125 0.000 0.846 208 N CB -0.238 38.293 38.487 0.074 0.000 1.010 208 N HN 0.406 nan 8.380 nan 0.000 0.425 209 N N -0.219 118.577 118.700 0.160 0.000 2.760 209 N HA -0.068 4.672 4.740 -0.000 0.000 0.200 209 N C -1.247 174.371 175.510 0.180 0.000 1.306 209 N CA 0.179 53.321 53.050 0.153 0.000 0.957 209 N CB 0.025 38.599 38.487 0.145 0.000 1.041 209 N HN -0.032 nan 8.380 nan 0.000 0.448 210 V N 1.960 122.003 119.914 0.215 0.000 2.378 210 V HA 0.306 4.426 4.120 -0.000 0.000 0.288 210 V C -0.331 175.903 176.094 0.232 0.000 1.016 210 V CA -1.064 61.369 62.300 0.221 0.000 0.840 210 V CB 1.006 32.987 31.823 0.264 0.000 0.994 210 V HN 0.005 nan 8.190 nan 0.000 0.431 211 I N 4.001 124.693 120.570 0.202 0.000 2.416 211 I HA 0.825 4.995 4.170 -0.000 0.000 0.288 211 I C 0.869 177.147 176.117 0.268 0.000 1.051 211 I CA 0.406 61.818 61.300 0.187 0.000 1.375 211 I CB 0.311 38.385 38.000 0.124 0.000 1.407 211 I HN 0.712 nan 8.210 nan 0.000 0.516 212 G N 0.000 108.945 108.800 0.241 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.193 45.100 0.156 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925