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 1fnt_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 0.000 174.753 174.700 0.089 0.000 1.109 1 T CA 0.000 62.150 62.100 0.084 0.000 1.349 1 T CB 0.000 68.905 68.868 0.062 0.000 0.612 2 T N 2.270 116.869 114.554 0.075 0.000 3.008 2 T HA 0.661 5.011 4.350 -0.000 0.000 0.328 2 T C -0.129 174.607 174.700 0.060 0.000 1.020 2 T CA -0.774 61.370 62.100 0.074 0.000 1.043 2 T CB 1.184 70.101 68.868 0.081 0.000 1.010 2 T HN 0.910 nan 8.240 nan 0.000 0.466 3 T N 2.184 116.773 114.554 0.058 0.000 2.924 3 T HA 0.905 5.255 4.350 -0.000 0.000 0.291 3 T C -0.902 173.833 174.700 0.059 0.000 1.045 3 T CA -0.876 61.260 62.100 0.060 0.000 1.015 3 T CB 1.768 70.671 68.868 0.058 0.000 1.103 3 T HN 0.606 nan 8.240 nan 0.000 0.496 4 L N -1.004 120.267 121.223 0.079 0.000 2.794 4 L HA 0.939 5.279 4.340 -0.000 0.000 0.261 4 L C -1.909 175.058 176.870 0.161 0.000 0.989 4 L CA -0.992 53.908 54.840 0.101 0.000 0.900 4 L CB 0.961 43.040 42.059 0.033 0.000 1.473 4 L HN 1.365 nan 8.230 nan 0.000 0.414 5 A N 1.800 124.762 122.820 0.237 0.000 2.589 5 A HA 0.927 5.247 4.320 -0.000 0.000 0.296 5 A C -1.561 176.244 177.584 0.368 0.000 1.062 5 A CA -0.213 51.967 52.037 0.237 0.000 0.686 5 A CB 1.635 20.750 19.000 0.191 0.000 1.282 5 A HN 1.627 nan 8.150 nan 0.000 0.404 6 F N -0.829 119.215 119.950 0.157 0.000 2.668 6 F HA 0.860 5.387 4.527 -0.000 0.000 0.309 6 F C -0.727 175.240 175.800 0.279 0.000 1.117 6 F CA -0.912 57.196 58.000 0.179 0.000 0.951 6 F CB 1.337 40.435 39.000 0.164 0.000 1.323 6 F HN 0.683 nan 8.300 nan 0.000 0.451 7 R N 1.623 122.416 120.500 0.487 0.000 2.536 7 R HA 0.797 5.137 4.340 -0.000 0.000 0.279 7 R C -1.470 175.244 176.300 0.691 0.000 1.001 7 R CA -0.539 55.828 56.100 0.445 0.000 1.027 7 R CB 1.511 32.047 30.300 0.393 0.000 1.096 7 R HN 0.778 nan 8.270 nan 0.000 0.502 8 F N -0.998 118.923 119.950 -0.048 0.000 2.926 8 F HA 0.156 4.683 4.527 -0.000 0.000 0.321 8 F C 0.615 175.588 175.800 -1.379 0.000 1.168 8 F CA -1.015 56.625 58.000 -0.600 0.000 0.890 8 F CB 0.775 39.631 39.000 -0.241 0.000 1.357 8 F HN 0.436 nan 8.300 nan 0.000 0.468 9 Q N 1.050 119.595 119.800 -2.091 0.000 2.224 9 Q HA -0.147 4.192 4.340 -0.000 0.000 0.213 9 Q C 1.432 176.807 176.000 -1.042 0.000 0.998 9 Q CA 2.846 57.725 55.803 -1.538 0.000 0.895 9 Q CB -0.806 27.412 28.738 -0.868 0.000 0.926 9 Q HN 1.091 nan 8.270 nan 0.000 0.417 10 G N -1.502 106.318 108.800 -1.634 0.000 2.986 10 G HA2 0.400 4.360 3.960 -0.000 0.000 0.213 10 G HA3 0.400 4.360 3.960 -0.000 0.000 0.213 10 G C 0.621 175.111 174.900 -0.684 0.000 1.156 10 G CA 0.578 45.069 45.100 -1.016 0.000 0.763 10 G HN 0.759 nan 8.290 nan 0.000 0.547 11 G N -0.336 107.871 108.800 -0.989 0.000 2.113 11 G HA2 0.036 3.996 3.960 -0.000 0.000 0.082 11 G HA3 0.036 3.996 3.960 -0.000 0.000 0.082 11 G C -1.127 173.723 174.900 -0.084 0.000 1.155 11 G CA -0.437 44.483 45.100 -0.300 0.000 1.241 11 G HN 0.314 nan 8.290 nan 0.000 0.453 12 I N 1.143 121.836 120.570 0.204 0.000 2.689 12 I HA 0.592 4.762 4.170 -0.000 0.000 0.299 12 I C -0.853 175.384 176.117 0.200 0.000 1.059 12 I CA -1.010 60.404 61.300 0.189 0.000 1.055 12 I CB 2.113 40.190 38.000 0.127 0.000 1.243 12 I HN 0.258 nan 8.210 nan 0.000 0.425 13 I N 5.289 125.753 120.570 -0.176 0.000 2.465 13 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 13 I C -0.470 175.535 176.117 -0.188 0.000 1.014 13 I CA -0.682 60.432 61.300 -0.310 0.000 1.093 13 I CB 1.972 39.440 38.000 -0.887 0.000 1.267 13 I HN 0.122 nan 8.210 nan 0.000 0.431 14 V N 4.852 124.759 119.914 -0.012 0.000 2.656 14 V HA 0.887 5.006 4.120 -0.000 0.000 0.307 14 V C -0.103 176.052 176.094 0.102 0.000 1.051 14 V CA -0.626 61.707 62.300 0.055 0.000 0.893 14 V CB 1.913 33.765 31.823 0.048 0.000 0.999 14 V HN 0.878 nan 8.190 nan 0.000 0.426 15 A N 3.964 126.844 122.820 0.100 0.000 2.455 15 A HA 0.980 5.300 4.320 -0.000 0.000 0.300 15 A C -0.896 176.741 177.584 0.087 0.000 1.040 15 A CA -0.511 51.583 52.037 0.094 0.000 0.697 15 A CB 2.079 21.117 19.000 0.063 0.000 1.265 15 A HN 1.588 nan 8.150 nan 0.000 0.407 16 V N -0.407 119.563 119.914 0.093 0.000 3.181 16 V HA 0.835 4.955 4.120 -0.000 0.000 0.308 16 V C -0.514 175.621 176.094 0.069 0.000 1.214 16 V CA -0.601 61.746 62.300 0.078 0.000 1.053 16 V CB 1.855 33.728 31.823 0.083 0.000 1.069 16 V HN 0.996 nan 8.190 nan 0.000 0.441 17 D N 1.098 121.532 120.400 0.057 0.000 2.481 17 D HA 0.537 5.177 4.640 -0.000 0.000 0.283 17 D C 0.523 176.853 176.300 0.049 0.000 1.192 17 D CA 0.258 54.287 54.000 0.048 0.000 1.100 17 D CB 1.278 42.101 40.800 0.038 0.000 1.166 17 D HN 1.383 nan 8.370 nan 0.000 0.584 18 S N -2.669 113.052 115.700 0.034 0.000 2.967 18 S HA 0.104 4.574 4.470 -0.000 0.000 0.236 18 S C -0.032 174.572 174.600 0.007 0.000 0.804 18 S CA -0.753 57.464 58.200 0.028 0.000 1.223 18 S CB -0.359 62.863 63.200 0.035 0.000 1.268 18 S HN 0.537 nan 8.310 nan 0.000 0.573 19 R N 1.928 122.431 120.500 0.005 0.000 2.198 19 R HA 0.761 5.100 4.340 -0.000 0.000 0.339 19 R C -0.022 176.275 176.300 -0.004 0.000 1.020 19 R CA -0.001 56.090 56.100 -0.014 0.000 0.864 19 R CB 0.659 30.948 30.300 -0.019 0.000 1.105 19 R HN 0.425 nan 8.270 nan 0.000 0.463 20 A N 2.803 125.606 122.820 -0.029 0.000 2.293 20 A HA 0.525 4.845 4.320 -0.000 0.000 0.302 20 A C -0.439 177.119 177.584 -0.043 0.000 1.119 20 A CA -0.352 51.674 52.037 -0.019 0.000 0.823 20 A CB 1.611 20.597 19.000 -0.024 0.000 1.097 20 A HN 0.666 nan 8.150 nan 0.000 0.491 21 T N -0.187 114.368 114.554 0.001 0.000 3.395 21 T HA 0.538 4.888 4.350 -0.000 0.000 0.330 21 T C -1.062 173.686 174.700 0.079 0.000 1.076 21 T CA 0.296 62.406 62.100 0.017 0.000 1.070 21 T CB 0.613 69.561 68.868 0.133 0.000 1.119 21 T HN 1.678 nan 8.240 nan 0.000 0.462 22 A N 3.674 126.567 122.820 0.121 0.000 2.341 22 A HA 0.772 5.091 4.320 -0.000 0.000 0.326 22 A C 1.373 179.118 177.584 0.269 0.000 1.402 22 A CA 0.537 52.700 52.037 0.210 0.000 0.957 22 A CB -0.563 18.618 19.000 0.302 0.000 1.151 22 A HN 2.147 nan 8.150 nan 0.000 0.533 23 G N 2.784 111.696 108.800 0.188 0.000 2.557 23 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.292 23 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.292 23 G C 0.898 175.963 174.900 0.275 0.000 1.162 23 G CA 0.750 45.966 45.100 0.194 0.000 0.964 23 G HN 0.657 nan 8.290 nan 0.000 0.541 24 N N -0.073 118.781 118.700 0.257 0.000 2.415 24 N HA 0.132 4.871 4.740 -0.000 0.000 0.174 24 N C 0.765 176.411 175.510 0.228 0.000 1.048 24 N CA 0.836 54.021 53.050 0.225 0.000 0.895 24 N CB 0.021 38.607 38.487 0.164 0.000 1.036 24 N HN 0.654 nan 8.380 nan 0.000 0.449 25 W N 2.205 123.540 121.300 0.059 0.000 2.316 25 W HA 0.434 5.094 4.660 -0.000 0.000 0.321 25 W C -1.006 175.541 176.519 0.047 0.000 1.203 25 W CA -0.531 56.837 57.345 0.038 0.000 1.214 25 W CB 0.389 29.867 29.460 0.030 0.000 1.169 25 W HN -0.406 nan 8.180 nan 0.000 0.561 26 V N 7.263 126.792 119.914 -0.642 0.000 2.389 26 V HA 0.150 4.270 4.120 -0.000 0.000 0.264 26 V C 1.277 176.562 176.094 -1.348 0.000 1.049 26 V CA 0.521 62.384 62.300 -0.728 0.000 0.932 26 V CB 0.130 31.699 31.823 -0.424 0.000 1.011 26 V HN 0.813 nan 8.190 nan 0.000 0.475 27 A N 4.139 126.413 122.820 -0.910 0.000 1.930 27 A HA 0.215 4.535 4.320 -0.000 0.000 0.215 27 A C 1.150 178.540 177.584 -0.323 0.000 1.176 27 A CA 1.174 52.859 52.037 -0.587 0.000 0.632 27 A CB 0.147 19.067 19.000 -0.132 0.000 0.819 27 A HN 0.758 nan 8.150 nan 0.000 0.445 28 S N -2.531 113.021 115.700 -0.245 0.000 2.567 28 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 28 S C -0.864 173.669 174.600 -0.110 0.000 1.152 28 S CA -0.541 57.575 58.200 -0.140 0.000 0.835 28 S CB 1.123 64.284 63.200 -0.066 0.000 1.115 28 S HN 0.281 nan 8.310 nan 0.000 0.459 29 Q N 1.095 120.850 119.800 -0.075 0.000 2.164 29 Q HA 0.134 4.474 4.340 -0.000 0.000 0.226 29 Q C 0.123 176.113 176.000 -0.016 0.000 0.813 29 Q CA 0.158 55.933 55.803 -0.048 0.000 0.978 29 Q CB 1.184 29.892 28.738 -0.050 0.000 1.149 29 Q HN 0.789 nan 8.270 nan 0.000 0.489 30 T N -1.688 112.858 114.554 -0.013 0.000 3.243 30 T HA 0.450 4.800 4.350 -0.000 0.000 0.245 30 T C -0.039 174.667 174.700 0.011 0.000 1.263 30 T CA -0.299 61.805 62.100 0.007 0.000 1.228 30 T CB -0.165 68.707 68.868 0.008 0.000 1.097 30 T HN -0.203 nan 8.240 nan 0.000 0.628 31 V N 1.849 121.771 119.914 0.014 0.000 2.435 31 V HA 0.497 4.617 4.120 -0.000 0.000 0.290 31 V C -0.108 176.001 176.094 0.026 0.000 1.030 31 V CA -1.053 61.256 62.300 0.015 0.000 0.881 31 V CB 1.462 33.291 31.823 0.010 0.000 0.983 31 V HN 0.399 nan 8.190 nan 0.000 0.445 32 K N 4.280 124.690 120.400 0.016 0.000 2.284 32 K HA 0.407 4.727 4.320 -0.000 0.000 0.287 32 K C 0.716 177.318 176.600 0.002 0.000 1.081 32 K CA 0.097 56.391 56.287 0.012 0.000 0.910 32 K CB 0.452 32.947 32.500 -0.009 0.000 1.088 32 K HN 0.428 nan 8.250 nan 0.000 0.478 33 R N 1.240 121.748 120.500 0.014 0.000 2.397 33 R HA 0.181 4.521 4.340 -0.000 0.000 0.241 33 R C -0.391 175.888 176.300 -0.034 0.000 0.914 33 R CA -0.070 56.030 56.100 0.001 0.000 1.071 33 R CB 0.671 30.984 30.300 0.022 0.000 1.116 33 R HN 0.164 nan 8.270 nan 0.000 0.524 34 V N 2.411 122.282 119.914 -0.070 0.000 2.334 34 V HA 0.270 4.390 4.120 -0.000 0.000 0.281 34 V C -0.266 175.670 176.094 -0.264 0.000 1.016 34 V CA -0.792 61.386 62.300 -0.203 0.000 0.832 34 V CB 1.548 33.180 31.823 -0.318 0.000 0.999 34 V HN 0.033 nan 8.190 nan 0.000 0.439 35 I N 4.162 124.594 120.570 -0.230 0.000 2.322 35 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 35 I C 0.900 176.853 176.117 -0.273 0.000 1.060 35 I CA 0.185 61.371 61.300 -0.191 0.000 1.309 35 I CB 0.724 38.668 38.000 -0.094 0.000 1.415 35 I HN 0.598 nan 8.210 nan 0.000 0.492 36 E N 6.563 126.583 120.200 -0.301 0.000 2.053 36 E HA 0.078 4.428 4.350 -0.000 0.000 0.297 36 E C 1.286 177.860 176.600 -0.043 0.000 1.173 36 E CA 0.003 56.221 56.400 -0.303 0.000 1.219 36 E CB 0.010 29.588 29.700 -0.202 0.000 1.103 36 E HN 0.603 nan 8.360 nan 0.000 0.476 37 I N 1.777 122.322 120.570 -0.041 0.000 2.113 37 I HA -0.384 3.786 4.170 -0.000 0.000 0.242 37 I C 0.853 177.028 176.117 0.096 0.000 1.057 37 I CA 1.518 62.836 61.300 0.030 0.000 1.314 37 I CB -0.408 37.613 38.000 0.035 0.000 1.022 37 I HN 0.535 nan 8.210 nan 0.000 0.408 38 N N -3.216 115.601 118.700 0.196 0.000 3.127 38 N HA 0.187 4.927 4.740 -0.000 0.000 0.239 38 N C -2.472 173.277 175.510 0.398 0.000 1.407 38 N CA -1.298 51.896 53.050 0.240 0.000 0.891 38 N CB 0.886 39.481 38.487 0.180 0.000 1.447 38 N HN -0.389 nan 8.380 nan 0.000 0.507 39 P HA -0.172 nan 4.420 nan 0.000 0.222 39 P C 0.028 177.073 177.300 -0.425 0.000 1.154 39 P CA 1.816 64.786 63.100 -0.217 0.000 0.874 39 P CB -0.078 31.492 31.700 -0.216 0.000 0.787 40 F N -3.058 116.953 119.950 0.101 0.000 2.678 40 F HA 0.268 4.794 4.527 -0.000 0.000 0.305 40 F C 1.088 177.047 175.800 0.265 0.000 1.090 40 F CA 0.022 58.112 58.000 0.149 0.000 1.272 40 F CB 0.218 39.257 39.000 0.066 0.000 1.060 40 F HN -0.218 nan 8.300 nan 0.000 0.576 41 L N 0.594 122.084 121.223 0.446 0.000 2.350 41 L HA 0.676 5.016 4.340 -0.000 0.000 0.260 41 L C -0.957 175.959 176.870 0.077 0.000 1.015 41 L CA -0.909 54.081 54.840 0.249 0.000 0.821 41 L CB 2.938 45.099 42.059 0.169 0.000 1.370 41 L HN -0.213 nan 8.230 nan 0.000 0.416 42 L N 0.390 121.593 121.223 -0.033 0.000 2.434 42 L HA 0.806 5.146 4.340 -0.000 0.000 0.260 42 L C -0.382 176.419 176.870 -0.115 0.000 0.983 42 L CA -0.552 54.166 54.840 -0.203 0.000 0.820 42 L CB 2.420 44.250 42.059 -0.382 0.000 1.361 42 L HN 0.677 nan 8.230 nan 0.000 0.410 43 G N -0.086 108.627 108.800 -0.144 0.000 2.591 43 G HA2 0.630 4.590 3.960 -0.000 0.000 0.306 43 G HA3 0.630 4.590 3.960 -0.000 0.000 0.306 43 G C -0.382 174.457 174.900 -0.102 0.000 1.334 43 G CA -0.301 44.749 45.100 -0.083 0.000 0.981 43 G HN 0.557 nan 8.290 nan 0.000 0.491 44 T N -0.973 113.544 114.554 -0.062 0.000 2.865 44 T HA 0.664 5.014 4.350 -0.000 0.000 0.302 44 T C 0.387 175.068 174.700 -0.032 0.000 1.078 44 T CA -0.597 61.477 62.100 -0.043 0.000 0.942 44 T CB 1.284 70.150 68.868 -0.003 0.000 1.387 44 T HN 0.625 nan 8.240 nan 0.000 0.557 45 M N 0.982 120.576 119.600 -0.011 0.000 2.106 45 M HA 0.573 5.053 4.480 -0.000 0.000 0.241 45 M C -1.061 175.247 176.300 0.013 0.000 0.946 45 M CA -0.607 54.692 55.300 -0.002 0.000 1.024 45 M CB 0.633 33.233 32.600 -0.002 0.000 2.191 45 M HN 0.992 nan 8.290 nan 0.000 0.429 46 A N 2.493 125.318 122.820 0.009 0.000 2.624 46 A HA 1.023 5.343 4.320 -0.000 0.000 0.267 46 A C 0.943 178.536 177.584 0.016 0.000 1.282 46 A CA 0.187 52.237 52.037 0.023 0.000 0.934 46 A CB 0.040 19.062 19.000 0.036 0.000 1.510 46 A HN 1.417 nan 8.150 nan 0.000 0.477 47 G N -0.883 107.929 108.800 0.020 0.000 2.815 47 G HA2 0.177 4.136 3.960 -0.000 0.000 0.326 47 G HA3 0.177 4.136 3.960 -0.000 0.000 0.326 47 G C 0.805 175.714 174.900 0.015 0.000 1.191 47 G CA 0.726 45.836 45.100 0.015 0.000 0.965 47 G HN 2.364 nan 8.290 nan 0.000 0.564 48 G N -1.607 107.205 108.800 0.019 0.000 2.845 48 G HA2 0.703 4.663 3.960 -0.000 0.000 0.282 48 G HA3 0.703 4.663 3.960 -0.000 0.000 0.282 48 G C 0.794 175.712 174.900 0.030 0.000 1.546 48 G CA 1.357 46.471 45.100 0.022 0.000 1.089 48 G HN 1.933 nan 8.290 nan 0.000 0.558 49 A N 2.538 125.374 122.820 0.027 0.000 1.771 49 A HA -0.268 4.052 4.320 -0.000 0.000 0.290 49 A C 2.863 180.470 177.584 0.037 0.000 3.024 49 A CA 3.701 55.754 52.037 0.028 0.000 0.911 49 A CB -1.226 17.788 19.000 0.024 0.000 0.802 49 A HN 1.955 nan 8.150 nan 0.000 0.514 50 A N -1.450 121.393 122.820 0.039 0.000 1.892 50 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 50 A C 1.746 179.374 177.584 0.074 0.000 1.188 50 A CA 2.447 54.515 52.037 0.051 0.000 0.631 50 A CB -0.912 18.111 19.000 0.039 0.000 0.822 50 A HN 0.657 nan 8.150 nan 0.000 0.447 51 D N -0.366 120.080 120.400 0.076 0.000 2.104 51 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 51 D C 2.146 178.571 176.300 0.209 0.000 0.994 51 D CA 1.634 55.724 54.000 0.149 0.000 0.830 51 D CB -0.768 40.102 40.800 0.116 0.000 0.959 51 D HN 0.529 nan 8.370 nan 0.000 0.452 52 C N 0.428 119.803 119.300 0.124 0.000 2.473 52 C HA -0.096 4.364 4.460 -0.000 0.000 0.279 52 C C 2.699 177.760 174.990 0.117 0.000 1.250 52 C CA 0.371 59.455 59.018 0.110 0.000 1.713 52 C CB -1.114 26.655 27.740 0.049 0.000 2.066 52 C HN 0.400 nan 8.230 nan 0.000 0.474 53 Q N 0.057 119.900 119.800 0.071 0.000 2.029 53 Q HA -0.274 4.066 4.340 -0.000 0.000 0.209 53 Q C 2.045 178.070 176.000 0.041 0.000 0.999 53 Q CA 2.265 58.089 55.803 0.035 0.000 0.857 53 Q CB -0.409 28.334 28.738 0.008 0.000 0.926 53 Q HN 0.723 nan 8.270 nan 0.000 0.415 54 F N -0.717 119.156 119.950 -0.128 0.000 2.026 54 F HA -0.272 4.255 4.527 -0.000 0.000 0.296 54 F C 1.727 177.375 175.800 -0.253 0.000 1.133 54 F CA 1.852 59.681 58.000 -0.286 0.000 1.188 54 F CB -0.389 38.281 39.000 -0.550 0.000 0.968 54 F HN 0.234 nan 8.300 nan 0.000 0.476 55 W N 0.812 122.406 121.300 0.489 0.000 2.342 55 W HA -0.180 4.480 4.660 -0.000 0.000 0.297 55 W C 2.391 179.135 176.519 0.375 0.000 1.213 55 W CA 1.355 58.935 57.345 0.392 0.000 1.251 55 W CB -0.481 29.036 29.460 0.094 0.000 1.136 55 W HN 0.107 nan 8.180 nan 0.000 0.526 56 E N -0.757 119.683 120.200 0.401 0.000 2.268 56 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 56 E C 1.886 178.584 176.600 0.163 0.000 0.995 56 E CA 1.514 58.059 56.400 0.242 0.000 0.836 56 E CB -0.131 29.643 29.700 0.123 0.000 0.763 56 E HN 0.238 nan 8.360 nan 0.000 0.491 57 T N -0.141 114.485 114.554 0.121 0.000 2.894 57 T HA -0.125 4.225 4.350 -0.000 0.000 0.258 57 T C 1.178 175.919 174.700 0.067 0.000 1.043 57 T CA 0.645 62.756 62.100 0.018 0.000 1.141 57 T CB -0.332 68.468 68.868 -0.115 0.000 0.873 57 T HN 0.401 nan 8.240 nan 0.000 0.449 58 W N 2.324 123.634 121.300 0.017 0.000 2.318 58 W HA -0.159 4.501 4.660 -0.000 0.000 0.313 58 W C 1.831 178.444 176.519 0.157 0.000 1.221 58 W CA 0.782 58.203 57.345 0.125 0.000 1.266 58 W CB -0.750 28.930 29.460 0.366 0.000 1.150 58 W HN 0.173 nan 8.180 nan 0.000 0.496 59 L N 1.659 122.953 121.223 0.119 0.000 2.042 59 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 59 L C 2.432 179.187 176.870 -0.192 0.000 1.076 59 L CA 2.749 57.492 54.840 -0.161 0.000 0.749 59 L CB -1.522 40.610 42.059 0.122 0.000 0.893 59 L HN 0.128 nan 8.230 nan 0.000 0.432 60 G N -1.467 107.290 108.800 -0.073 0.000 2.442 60 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 60 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 60 G C 1.514 176.356 174.900 -0.095 0.000 1.141 60 G CA 0.977 46.046 45.100 -0.051 0.000 0.763 60 G HN 0.523 nan 8.290 nan 0.000 0.554 61 S N 0.564 116.168 115.700 -0.160 0.000 2.343 61 S HA -0.128 4.342 4.470 -0.000 0.000 0.219 61 S C 2.394 176.869 174.600 -0.208 0.000 1.033 61 S CA 1.266 59.366 58.200 -0.167 0.000 1.014 61 S CB -0.333 62.751 63.200 -0.193 0.000 0.915 61 S HN 0.299 nan 8.310 nan 0.000 0.435 62 Q N 0.727 120.295 119.800 -0.386 0.000 2.173 62 Q HA -0.164 4.176 4.340 -0.000 0.000 0.208 62 Q C 2.542 178.443 176.000 -0.165 0.000 0.989 62 Q CA 1.310 56.895 55.803 -0.362 0.000 0.872 62 Q CB -1.372 26.991 28.738 -0.626 0.000 0.909 62 Q HN 0.617 nan 8.270 nan 0.000 0.420 63 C N -0.039 119.187 119.300 -0.123 0.000 2.462 63 C HA -0.066 4.394 4.460 -0.000 0.000 0.278 63 C C 2.717 177.718 174.990 0.018 0.000 1.253 63 C CA 0.596 59.602 59.018 -0.019 0.000 1.713 63 C CB -0.891 26.844 27.740 -0.008 0.000 2.049 63 C HN 0.467 nan 8.230 nan 0.000 0.477 64 R N 1.143 121.632 120.500 -0.018 0.000 2.119 64 R HA -0.134 4.206 4.340 -0.000 0.000 0.246 64 R C 1.899 178.186 176.300 -0.022 0.000 1.146 64 R CA 1.733 57.822 56.100 -0.017 0.000 0.962 64 R CB -0.891 29.395 30.300 -0.023 0.000 0.863 64 R HN 0.347 nan 8.270 nan 0.000 0.442 65 L N -0.278 120.932 121.223 -0.021 0.000 1.994 65 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 65 L C 2.364 179.235 176.870 0.002 0.000 1.071 65 L CA 2.388 57.220 54.840 -0.013 0.000 0.745 65 L CB -1.752 40.298 42.059 -0.014 0.000 0.892 65 L HN 0.425 nan 8.230 nan 0.000 0.431 66 H N 0.544 119.580 119.070 -0.057 0.000 2.254 66 H HA -0.199 4.357 4.556 -0.000 0.000 0.294 66 H C 2.105 177.406 175.328 -0.045 0.000 1.071 66 H CA 2.336 58.355 56.048 -0.047 0.000 1.228 66 H CB -0.124 29.605 29.762 -0.054 0.000 1.358 66 H HN 0.339 nan 8.280 nan 0.000 0.495 67 E N 0.156 120.189 120.200 -0.277 0.000 2.086 67 E HA -0.254 4.096 4.350 -0.000 0.000 0.205 67 E C 2.517 178.981 176.600 -0.226 0.000 1.027 67 E CA 1.744 57.973 56.400 -0.286 0.000 0.830 67 E CB -0.326 29.314 29.700 -0.100 0.000 0.751 67 E HN 0.498 nan 8.360 nan 0.000 0.456 68 L N 0.122 121.263 121.223 -0.136 0.000 2.079 68 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 68 L C 2.682 179.488 176.870 -0.106 0.000 1.081 68 L CA 1.065 55.846 54.840 -0.098 0.000 0.752 68 L CB -0.263 41.760 42.059 -0.061 0.000 0.896 68 L HN 0.039 nan 8.230 nan 0.000 0.433 69 R N -0.006 120.417 120.500 -0.129 0.000 2.066 69 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 69 R C 2.181 178.404 176.300 -0.129 0.000 1.131 69 R CA 1.205 57.242 56.100 -0.105 0.000 0.955 69 R CB 0.026 30.274 30.300 -0.087 0.000 0.851 69 R HN 0.267 nan 8.270 nan 0.000 0.432 70 E N 0.366 120.431 120.200 -0.224 0.000 2.371 70 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 70 E C 0.062 176.572 176.600 -0.150 0.000 1.012 70 E CA 0.331 56.609 56.400 -0.203 0.000 0.860 70 E CB 0.264 29.769 29.700 -0.326 0.000 0.811 70 E HN 0.185 nan 8.360 nan 0.000 0.502 71 K N 0.684 120.995 120.400 -0.149 0.000 3.129 71 K HA -0.201 4.119 4.320 -0.000 0.000 0.273 71 K C -0.160 176.376 176.600 -0.107 0.000 1.123 71 K CA 0.944 57.167 56.287 -0.106 0.000 0.800 71 K CB -1.070 31.386 32.500 -0.073 0.000 1.238 71 K HN 0.043 nan 8.250 nan 0.000 0.492 72 E N -0.014 120.099 120.200 -0.144 0.000 2.383 72 E HA 0.392 4.742 4.350 -0.000 0.000 0.275 72 E C -1.100 175.427 176.600 -0.121 0.000 0.918 72 E CA -0.955 55.375 56.400 -0.116 0.000 0.764 72 E CB 1.251 30.899 29.700 -0.086 0.000 1.252 72 E HN 0.190 nan 8.360 nan 0.000 0.449 73 R N 2.297 122.735 120.500 -0.104 0.000 2.442 73 R HA 0.283 4.623 4.340 -0.000 0.000 0.291 73 R C 0.215 176.525 176.300 0.017 0.000 1.069 73 R CA -0.251 55.780 56.100 -0.115 0.000 1.022 73 R CB 0.369 30.542 30.300 -0.211 0.000 0.976 73 R HN 0.607 nan 8.270 nan 0.000 0.443 74 I N 2.828 123.451 120.570 0.087 0.000 2.588 74 I HA -0.030 4.140 4.170 -0.000 0.000 0.283 74 I C 0.126 176.261 176.117 0.029 0.000 1.119 74 I CA 0.280 61.676 61.300 0.161 0.000 1.419 74 I CB 0.829 38.915 38.000 0.144 0.000 1.394 74 I HN 0.644 nan 8.210 nan 0.000 0.562 75 S N 5.909 121.610 115.700 0.002 0.000 2.513 75 S HA 0.203 4.672 4.470 -0.000 0.000 0.276 75 S C 1.227 175.814 174.600 -0.022 0.000 1.254 75 S CA -0.846 57.358 58.200 0.008 0.000 1.053 75 S CB 1.630 64.842 63.200 0.019 0.000 0.958 75 S HN 0.585 nan 8.310 nan 0.000 0.491 76 V N 3.465 123.396 119.914 0.028 0.000 2.257 76 V HA -0.375 3.745 4.120 -0.000 0.000 0.257 76 V C 3.010 178.993 176.094 -0.185 0.000 1.077 76 V CA 2.667 64.970 62.300 0.004 0.000 1.063 76 V CB -2.069 29.843 31.823 0.149 0.000 0.664 76 V HN 1.068 nan 8.190 nan 0.000 0.450 77 A N 0.153 122.866 122.820 -0.178 0.000 1.869 77 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 77 A C 2.466 179.843 177.584 -0.345 0.000 1.203 77 A CA 3.413 55.212 52.037 -0.396 0.000 0.638 77 A CB -1.213 17.758 19.000 -0.048 0.000 0.831 77 A HN 0.778 nan 8.150 nan 0.000 0.450 78 A N -0.455 122.247 122.820 -0.196 0.000 1.851 78 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 78 A C 2.617 180.087 177.584 -0.191 0.000 1.195 78 A CA 2.948 54.875 52.037 -0.184 0.000 0.622 78 A CB -1.433 17.446 19.000 -0.201 0.000 0.831 78 A HN 1.421 nan 8.150 nan 0.000 0.444 79 A N 0.277 122.989 122.820 -0.181 0.000 1.896 79 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 79 A C 2.539 180.044 177.584 -0.132 0.000 1.206 79 A CA 3.453 55.408 52.037 -0.137 0.000 0.647 79 A CB -1.414 17.530 19.000 -0.094 0.000 0.828 79 A HN 1.082 nan 8.150 nan 0.000 0.455 80 S N 0.161 115.730 115.700 -0.219 0.000 2.353 80 S HA -0.272 4.198 4.470 -0.000 0.000 0.222 80 S C 1.879 176.372 174.600 -0.178 0.000 1.035 80 S CA 1.777 59.835 58.200 -0.236 0.000 1.025 80 S CB -0.542 62.361 63.200 -0.495 0.000 0.902 80 S HN 0.588 nan 8.310 nan 0.000 0.440 81 K N 1.626 121.898 120.400 -0.213 0.000 2.034 81 K HA -0.126 4.194 4.320 -0.000 0.000 0.214 81 K C 1.942 178.510 176.600 -0.054 0.000 1.051 81 K CA 1.901 58.115 56.287 -0.121 0.000 0.931 81 K CB -0.831 31.603 32.500 -0.111 0.000 0.715 81 K HN 0.529 nan 8.250 nan 0.000 0.446 82 I N 0.198 120.744 120.570 -0.040 0.000 2.118 82 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 82 I C 2.259 178.442 176.117 0.110 0.000 1.070 82 I CA 1.150 62.475 61.300 0.040 0.000 1.327 82 I CB -0.468 37.548 38.000 0.026 0.000 1.034 82 I HN 0.215 nan 8.210 nan 0.000 0.405 83 L N 0.534 121.816 121.223 0.097 0.000 1.990 83 L HA -0.260 4.079 4.340 -0.000 0.000 0.213 83 L C 2.676 179.549 176.870 0.004 0.000 1.072 83 L CA 2.026 56.937 54.840 0.118 0.000 0.755 83 L CB -0.687 41.419 42.059 0.078 0.000 0.889 83 L HN 0.161 nan 8.230 nan 0.000 0.432 84 S N 0.089 115.775 115.700 -0.024 0.000 2.359 84 S HA -0.221 4.249 4.470 -0.000 0.000 0.222 84 S C 1.732 176.325 174.600 -0.011 0.000 1.038 84 S CA 1.612 59.786 58.200 -0.043 0.000 1.051 84 S CB -0.720 62.446 63.200 -0.057 0.000 0.944 84 S HN 0.573 nan 8.310 nan 0.000 0.433 85 N N 1.713 120.421 118.700 0.013 0.000 2.094 85 N HA -0.105 4.635 4.740 -0.000 0.000 0.191 85 N C 1.781 177.311 175.510 0.034 0.000 1.023 85 N CA 0.968 54.052 53.050 0.056 0.000 0.857 85 N CB -0.656 37.865 38.487 0.057 0.000 1.013 85 N HN 0.274 nan 8.380 nan 0.000 0.426 86 L N 1.587 122.787 121.223 -0.038 0.000 2.046 86 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 86 L C 2.014 178.711 176.870 -0.288 0.000 1.077 86 L CA 1.409 56.111 54.840 -0.230 0.000 0.747 86 L CB -0.747 41.045 42.059 -0.446 0.000 0.896 86 L HN -0.086 nan 8.230 nan 0.000 0.432 87 V N -0.472 119.297 119.914 -0.241 0.000 2.358 87 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 87 V C 2.405 178.511 176.094 0.019 0.000 1.047 87 V CA 1.628 63.804 62.300 -0.207 0.000 1.035 87 V CB -0.886 30.845 31.823 -0.153 0.000 0.658 87 V HN 0.459 nan 8.190 nan 0.000 0.452 88 Y N 1.301 121.547 120.300 -0.089 0.000 2.224 88 Y HA -0.218 4.332 4.550 -0.000 0.000 0.289 88 Y C 2.681 178.557 175.900 -0.041 0.000 1.146 88 Y CA 1.275 59.344 58.100 -0.052 0.000 1.182 88 Y CB -0.541 37.892 38.460 -0.045 0.000 0.983 88 Y HN 0.316 nan 8.280 nan 0.000 0.524 89 Q N -1.064 118.730 119.800 -0.010 0.000 2.268 89 Q HA -0.255 4.085 4.340 -0.000 0.000 0.210 89 Q C 1.048 176.914 176.000 -0.223 0.000 0.988 89 Q CA 1.794 57.508 55.803 -0.149 0.000 0.883 89 Q CB -0.653 28.024 28.738 -0.102 0.000 0.911 89 Q HN 0.697 nan 8.270 nan 0.000 0.430 90 Y N -0.120 120.047 120.300 -0.222 0.000 2.658 90 Y HA 0.216 4.766 4.550 -0.000 0.000 0.276 90 Y C 0.442 176.262 175.900 -0.133 0.000 1.167 90 Y CA -0.609 57.380 58.100 -0.185 0.000 1.230 90 Y CB 0.558 38.894 38.460 -0.206 0.000 1.144 90 Y HN -0.153 nan 8.280 nan 0.000 0.529 91 K N 0.757 121.145 120.400 -0.019 0.000 2.412 91 K HA 0.297 4.617 4.320 -0.000 0.000 0.284 91 K C 1.058 177.638 176.600 -0.033 0.000 1.046 91 K CA 1.260 57.552 56.287 0.009 0.000 0.999 91 K CB 0.137 32.669 32.500 0.053 0.000 0.941 91 K HN 0.520 nan 8.250 nan 0.000 0.474 92 G N 2.767 111.567 108.800 0.000 0.000 2.424 92 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.207 92 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.207 92 G C 0.988 175.886 174.900 -0.002 0.000 1.061 92 G CA 0.233 45.325 45.100 -0.012 0.000 0.657 92 G HN 0.731 nan 8.290 nan 0.000 0.508 93 A N 0.444 123.270 122.820 0.010 0.000 2.076 93 A HA 0.424 4.744 4.320 -0.000 0.000 0.220 93 A C 2.672 180.281 177.584 0.042 0.000 1.160 93 A CA 2.756 54.813 52.037 0.035 0.000 0.653 93 A CB -0.658 18.402 19.000 0.100 0.000 0.801 93 A HN 2.659 nan 8.150 nan 0.000 0.455 94 G N -2.817 106.005 108.800 0.037 0.000 2.145 94 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.145 94 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.145 94 G C -0.310 174.604 174.900 0.022 0.000 1.017 94 G CA -0.095 45.021 45.100 0.026 0.000 0.682 94 G HN 0.346 nan 8.290 nan 0.000 0.504 95 L N 2.119 123.353 121.223 0.018 0.000 2.319 95 L HA 0.692 5.032 4.340 -0.000 0.000 0.280 95 L C 0.765 177.634 176.870 -0.003 0.000 1.099 95 L CA 0.110 54.944 54.840 -0.009 0.000 0.828 95 L CB 1.546 43.568 42.059 -0.063 0.000 1.150 95 L HN 0.355 nan 8.230 nan 0.000 0.442 96 S N 6.756 122.458 115.700 0.004 0.000 2.519 96 S HA 0.925 5.395 4.470 -0.000 0.000 0.309 96 S C -0.721 173.882 174.600 0.004 0.000 1.100 96 S CA -0.676 57.528 58.200 0.006 0.000 1.059 96 S CB 0.530 63.736 63.200 0.011 0.000 1.008 96 S HN 0.556 nan 8.310 nan 0.000 0.478 97 M N 2.868 122.464 119.600 -0.007 0.000 2.363 97 M HA 0.477 4.956 4.480 -0.000 0.000 0.256 97 M C -0.510 175.750 176.300 -0.066 0.000 1.005 97 M CA -0.813 54.475 55.300 -0.020 0.000 0.890 97 M CB 0.477 33.072 32.600 -0.008 0.000 2.101 97 M HN 0.617 nan 8.290 nan 0.000 0.476 98 G N 0.838 109.602 108.800 -0.060 0.000 2.410 98 G HA2 0.832 4.792 3.960 -0.000 0.000 0.330 98 G HA3 0.832 4.792 3.960 -0.000 0.000 0.330 98 G C -1.092 173.700 174.900 -0.181 0.000 1.142 98 G CA -0.519 44.500 45.100 -0.135 0.000 0.902 98 G HN 0.940 nan 8.290 nan 0.000 0.491 99 T N -0.050 114.286 114.554 -0.364 0.000 3.168 99 T HA 0.403 4.752 4.350 -0.000 0.000 0.373 99 T C -1.315 173.219 174.700 -0.277 0.000 1.681 99 T CA -0.633 61.328 62.100 -0.232 0.000 1.135 99 T CB 1.045 69.826 68.868 -0.145 0.000 1.477 99 T HN 0.416 nan 8.240 nan 0.000 0.480 100 M N 4.574 124.113 119.600 -0.101 0.000 2.238 100 M HA 0.622 5.101 4.480 -0.000 0.000 0.350 100 M C -0.591 175.710 176.300 0.001 0.000 1.138 100 M CA -0.581 54.703 55.300 -0.026 0.000 1.040 100 M CB 1.356 34.014 32.600 0.096 0.000 1.639 100 M HN 0.403 nan 8.290 nan 0.000 0.451 101 I N 3.037 123.634 120.570 0.044 0.000 2.355 101 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 101 I C -0.958 175.239 176.117 0.133 0.000 0.999 101 I CA -0.452 60.883 61.300 0.058 0.000 1.163 101 I CB 0.888 38.910 38.000 0.036 0.000 1.316 101 I HN 0.657 nan 8.210 nan 0.000 0.454 102 C N 4.737 124.103 119.300 0.109 0.000 2.417 102 C HA 0.970 5.430 4.460 -0.000 0.000 0.324 102 C C 0.652 175.739 174.990 0.163 0.000 1.240 102 C CA -0.541 58.566 59.018 0.149 0.000 1.632 102 C CB 0.970 28.782 27.740 0.121 0.000 2.241 102 C HN 0.983 nan 8.230 nan 0.000 0.499 103 G N 0.622 109.542 108.800 0.200 0.000 2.660 103 G HA2 0.616 4.576 3.960 -0.000 0.000 0.290 103 G HA3 0.616 4.576 3.960 -0.000 0.000 0.290 103 G C -2.296 172.771 174.900 0.277 0.000 1.432 103 G CA -0.192 45.050 45.100 0.237 0.000 0.807 103 G HN 0.554 nan 8.290 nan 0.000 0.485 104 Y N 1.331 121.724 120.300 0.154 0.000 2.475 104 Y HA 0.594 5.144 4.550 -0.000 0.000 0.343 104 Y C 0.218 176.187 175.900 0.114 0.000 1.068 104 Y CA -1.135 57.041 58.100 0.126 0.000 1.307 104 Y CB 1.137 39.659 38.460 0.103 0.000 1.097 104 Y HN 0.749 nan 8.280 nan 0.000 0.530 105 T N 1.855 116.651 114.554 0.404 0.000 2.902 105 T HA 0.309 4.658 4.350 -0.000 0.000 0.280 105 T C 1.372 176.194 174.700 0.204 0.000 0.992 105 T CA -0.307 61.927 62.100 0.223 0.000 1.015 105 T CB 1.369 70.319 68.868 0.137 0.000 1.044 105 T HN 0.657 nan 8.240 nan 0.000 0.520 106 R N 1.782 122.333 120.500 0.085 0.000 2.136 106 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 106 R C 1.983 178.343 176.300 0.100 0.000 1.131 106 R CA 2.539 58.673 56.100 0.057 0.000 0.937 106 R CB -0.638 29.672 30.300 0.017 0.000 0.863 106 R HN 0.834 nan 8.270 nan 0.000 0.435 107 K N -0.537 119.922 120.400 0.099 0.000 2.108 107 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 107 K C 2.060 178.733 176.600 0.122 0.000 1.036 107 K CA 1.080 57.425 56.287 0.097 0.000 0.965 107 K CB -0.154 32.389 32.500 0.072 0.000 0.804 107 K HN 0.205 nan 8.250 nan 0.000 0.454 108 E N 1.091 121.369 120.200 0.130 0.000 2.333 108 E HA -0.123 4.226 4.350 -0.000 0.000 0.200 108 E C 0.893 177.568 176.600 0.125 0.000 1.010 108 E CA 0.583 57.062 56.400 0.131 0.000 0.841 108 E CB -0.348 29.442 29.700 0.151 0.000 0.757 108 E HN 0.426 nan 8.360 nan 0.000 0.508 109 G N 1.328 110.237 108.800 0.181 0.000 2.697 109 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.240 109 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.240 109 G C -2.642 172.139 174.900 -0.199 0.000 1.346 109 G CA -0.665 44.474 45.100 0.064 0.000 0.887 109 G HN 0.021 nan 8.290 nan 0.000 0.569 110 P HA 0.427 nan 4.420 nan 0.000 0.271 110 P C -0.044 177.219 177.300 -0.062 0.000 1.218 110 P CA 0.837 63.667 63.100 -0.450 0.000 0.780 110 P CB 0.953 32.382 31.700 -0.451 0.000 0.901 111 T N 0.274 114.862 114.554 0.056 0.000 3.435 111 T HA 0.560 4.910 4.350 -0.000 0.000 0.344 111 T C -0.670 174.148 174.700 0.197 0.000 1.211 111 T CA -0.566 61.607 62.100 0.123 0.000 1.104 111 T CB 0.157 69.133 68.868 0.181 0.000 1.196 111 T HN 0.117 nan 8.240 nan 0.000 0.471 112 I N 2.664 123.333 120.570 0.166 0.000 2.441 112 I HA 0.494 4.663 4.170 -0.000 0.000 0.295 112 I C -1.147 175.096 176.117 0.210 0.000 0.994 112 I CA -1.174 60.287 61.300 0.268 0.000 1.144 112 I CB 1.753 39.986 38.000 0.387 0.000 1.314 112 I HN 0.678 nan 8.210 nan 0.000 0.445 113 Y N 5.196 125.587 120.300 0.153 0.000 2.332 113 Y HA 0.276 4.826 4.550 -0.000 0.000 0.326 113 Y C -0.294 175.554 175.900 -0.087 0.000 0.978 113 Y CA -0.739 57.403 58.100 0.069 0.000 1.205 113 Y CB 1.525 40.009 38.460 0.040 0.000 1.131 113 Y HN 0.453 nan 8.280 nan 0.000 0.462 114 Y N 3.603 123.673 120.300 -0.384 0.000 2.346 114 Y HA 0.617 5.167 4.550 -0.000 0.000 0.330 114 Y C -1.118 174.634 175.900 -0.246 0.000 1.178 114 Y CA -0.407 57.324 58.100 -0.616 0.000 1.331 114 Y CB 0.749 38.357 38.460 -1.420 0.000 1.253 114 Y HN 0.338 nan 8.280 nan 0.000 0.529 115 V N 6.247 125.652 119.914 -0.847 0.000 2.888 115 V HA 0.337 4.457 4.120 -0.000 0.000 0.309 115 V C -1.147 174.509 176.094 -0.729 0.000 1.114 115 V CA -0.764 61.206 62.300 -0.550 0.000 0.940 115 V CB 2.058 33.734 31.823 -0.245 0.000 1.021 115 V HN 0.934 nan 8.190 nan 0.000 0.426 116 D N 1.500 121.664 120.400 -0.393 0.000 2.559 116 D HA 0.262 4.902 4.640 -0.000 0.000 0.250 116 D C 0.964 177.202 176.300 -0.103 0.000 1.135 116 D CA 0.128 53.981 54.000 -0.245 0.000 0.955 116 D CB 1.718 42.458 40.800 -0.100 0.000 1.442 116 D HN 0.457 nan 8.370 nan 0.000 0.471 117 S N -0.393 115.270 115.700 -0.062 0.000 2.493 117 S HA -0.174 4.296 4.470 -0.000 0.000 0.243 117 S C 0.509 175.115 174.600 0.010 0.000 0.991 117 S CA 1.022 59.203 58.200 -0.033 0.000 0.957 117 S CB -0.377 62.812 63.200 -0.019 0.000 0.756 117 S HN 0.439 nan 8.310 nan 0.000 0.521 118 D N 1.081 121.495 120.400 0.023 0.000 2.339 118 D HA 0.293 4.932 4.640 -0.000 0.000 0.217 118 D C 1.371 177.688 176.300 0.028 0.000 1.050 118 D CA 0.743 54.774 54.000 0.051 0.000 0.856 118 D CB 0.003 40.835 40.800 0.053 0.000 0.922 118 D HN 0.584 nan 8.370 nan 0.000 0.518 119 G N 0.763 109.556 108.800 -0.012 0.000 2.137 119 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 119 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 119 G C 0.281 175.121 174.900 -0.099 0.000 1.002 119 G CA 0.215 45.254 45.100 -0.102 0.000 0.702 119 G HN 0.267 nan 8.290 nan 0.000 0.515 120 T N 0.220 114.767 114.554 -0.012 0.000 2.749 120 T HA 0.540 4.889 4.350 -0.000 0.000 0.295 120 T C 0.368 175.113 174.700 0.076 0.000 0.936 120 T CA -0.157 61.975 62.100 0.054 0.000 1.060 120 T CB 1.728 70.697 68.868 0.168 0.000 0.904 120 T HN 0.564 nan 8.240 nan 0.000 0.500 121 R N 3.371 123.915 120.500 0.072 0.000 2.393 121 R HA 0.651 4.991 4.340 -0.000 0.000 0.310 121 R C -1.383 175.030 176.300 0.188 0.000 0.968 121 R CA -0.610 55.563 56.100 0.121 0.000 0.867 121 R CB 0.576 30.930 30.300 0.090 0.000 1.124 121 R HN 0.595 nan 8.270 nan 0.000 0.450 122 L N 4.308 125.677 121.223 0.244 0.000 2.482 122 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 122 L C -0.930 176.017 176.870 0.129 0.000 0.967 122 L CA -0.994 53.960 54.840 0.189 0.000 0.851 122 L CB 2.011 44.175 42.059 0.174 0.000 1.242 122 L HN 0.635 nan 8.230 nan 0.000 0.404 123 K N 2.225 122.605 120.400 -0.034 0.000 2.270 123 K HA 0.687 5.007 4.320 -0.000 0.000 0.276 123 K C -0.091 176.567 176.600 0.097 0.000 1.023 123 K CA 0.110 56.236 56.287 -0.268 0.000 0.955 123 K CB 1.373 33.641 32.500 -0.387 0.000 0.975 123 K HN 0.680 nan 8.250 nan 0.000 0.471 124 G N 2.111 111.012 108.800 0.168 0.000 2.608 124 G HA2 0.228 4.188 3.960 -0.000 0.000 0.291 124 G HA3 0.228 4.188 3.960 -0.000 0.000 0.291 124 G C -1.087 173.784 174.900 -0.048 0.000 1.425 124 G CA -0.682 44.431 45.100 0.022 0.000 0.787 124 G HN 0.601 nan 8.290 nan 0.000 0.484 125 D N -1.047 119.232 120.400 -0.203 0.000 2.454 125 D HA 0.282 4.922 4.640 -0.000 0.000 0.214 125 D C 0.434 176.699 176.300 -0.059 0.000 1.088 125 D CA 0.524 54.501 54.000 -0.038 0.000 0.855 125 D CB 1.061 41.845 40.800 -0.026 0.000 1.025 125 D HN 0.302 nan 8.370 nan 0.000 0.502 126 I N 0.315 120.668 120.570 -0.362 0.000 2.644 126 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 126 I C -1.596 174.210 176.117 -0.518 0.000 1.180 126 I CA -0.794 60.370 61.300 -0.226 0.000 1.040 126 I CB 2.133 40.034 38.000 -0.165 0.000 1.255 126 I HN -0.309 nan 8.210 nan 0.000 0.422 127 F N 4.123 124.174 119.950 0.168 0.000 2.581 127 F HA 0.576 5.103 4.527 -0.000 0.000 0.311 127 F C -0.556 175.209 175.800 -0.059 0.000 1.113 127 F CA -0.777 57.306 58.000 0.138 0.000 0.935 127 F CB 2.023 41.144 39.000 0.202 0.000 1.232 127 F HN 0.313 nan 8.300 nan 0.000 0.445 128 C N 2.710 122.001 119.300 -0.015 0.000 2.535 128 C HA 0.907 5.367 4.460 -0.000 0.000 0.319 128 C C -0.708 174.311 174.990 0.049 0.000 1.171 128 C CA -1.070 57.818 59.018 -0.216 0.000 1.394 128 C CB 1.183 28.448 27.740 -0.791 0.000 1.990 128 C HN 0.693 nan 8.230 nan 0.000 0.466 129 V N 0.993 120.966 119.914 0.098 0.000 2.925 129 V HA 1.100 5.220 4.120 -0.000 0.000 0.311 129 V C -0.012 176.147 176.094 0.108 0.000 1.104 129 V CA 0.452 62.845 62.300 0.155 0.000 0.954 129 V CB 1.035 32.990 31.823 0.220 0.000 1.022 129 V HN 1.818 nan 8.190 nan 0.000 0.427 130 G N 2.405 111.270 108.800 0.109 0.000 2.293 130 G HA2 0.163 4.123 3.960 -0.000 0.000 0.282 130 G HA3 0.163 4.123 3.960 -0.000 0.000 0.282 130 G C 0.263 175.225 174.900 0.103 0.000 1.299 130 G CA 0.092 45.248 45.100 0.094 0.000 1.018 130 G HN 1.235 nan 8.290 nan 0.000 0.478 131 S N -0.182 115.588 115.700 0.118 0.000 2.348 131 S HA 0.149 4.618 4.470 -0.000 0.000 0.219 131 S C 2.341 177.067 174.600 0.209 0.000 1.033 131 S CA 1.890 60.179 58.200 0.150 0.000 0.974 131 S CB -0.393 62.917 63.200 0.183 0.000 0.868 131 S HN 1.745 nan 8.310 nan 0.000 0.459 132 G N 2.177 111.118 108.800 0.235 0.000 2.848 132 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.208 132 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.208 132 G C 1.299 176.352 174.900 0.255 0.000 1.152 132 G CA 0.389 45.705 45.100 0.359 0.000 0.789 132 G HN 0.694 nan 8.290 nan 0.000 0.531 133 Q N 0.439 120.321 119.800 0.136 0.000 2.173 133 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 133 Q C 2.175 178.234 176.000 0.098 0.000 0.989 133 Q CA 2.077 57.919 55.803 0.065 0.000 0.872 133 Q CB -1.071 27.729 28.738 0.103 0.000 0.909 133 Q HN 0.360 nan 8.270 nan 0.000 0.420 134 T N -0.643 113.935 114.554 0.040 0.000 2.746 134 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 134 T C 1.388 176.000 174.700 -0.145 0.000 1.039 134 T CA 1.399 63.438 62.100 -0.101 0.000 1.142 134 T CB -0.386 68.268 68.868 -0.357 0.000 0.866 134 T HN 0.432 nan 8.240 nan 0.000 0.444 135 F N 1.694 121.688 119.950 0.073 0.000 2.234 135 F HA 0.377 4.904 4.527 -0.000 0.000 0.296 135 F C 2.961 178.785 175.800 0.039 0.000 1.089 135 F CA 0.486 58.520 58.000 0.056 0.000 1.343 135 F CB -0.923 38.109 39.000 0.054 0.000 1.040 135 F HN 0.265 nan 8.300 nan 0.000 0.498 136 A N -0.623 122.325 122.820 0.212 0.000 1.933 136 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 136 A C 1.867 179.459 177.584 0.014 0.000 1.175 136 A CA 1.319 53.397 52.037 0.067 0.000 0.628 136 A CB -1.319 17.675 19.000 -0.010 0.000 0.814 136 A HN 0.398 nan 8.150 nan 0.000 0.444 137 Y N 0.715 121.025 120.300 0.017 0.000 2.483 137 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 137 Y C 2.463 178.336 175.900 -0.045 0.000 1.143 137 Y CA 0.197 58.277 58.100 -0.035 0.000 1.289 137 Y CB -0.851 37.579 38.460 -0.051 0.000 0.983 137 Y HN 0.317 nan 8.280 nan 0.000 0.556 138 G N -0.383 108.496 108.800 0.130 0.000 2.679 138 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 138 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 138 G C 1.800 176.721 174.900 0.036 0.000 1.315 138 G CA 1.596 46.737 45.100 0.069 0.000 0.836 138 G HN 0.168 nan 8.290 nan 0.000 0.580 139 V N 0.786 120.715 119.914 0.025 0.000 2.311 139 V HA -0.246 3.874 4.120 -0.000 0.000 0.256 139 V C 2.897 178.965 176.094 -0.043 0.000 1.077 139 V CA 1.864 64.153 62.300 -0.019 0.000 1.067 139 V CB -0.745 31.057 31.823 -0.035 0.000 0.659 139 V HN 0.234 nan 8.190 nan 0.000 0.451 140 L N -0.021 121.173 121.223 -0.047 0.000 1.994 140 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 140 L C 2.283 179.129 176.870 -0.038 0.000 1.071 140 L CA 2.023 56.809 54.840 -0.090 0.000 0.745 140 L CB -1.165 40.827 42.059 -0.111 0.000 0.892 140 L HN 0.342 nan 8.230 nan 0.000 0.431 141 D N -0.910 119.487 120.400 -0.005 0.000 2.106 141 D HA -0.178 4.461 4.640 -0.000 0.000 0.191 141 D C 2.289 178.588 176.300 -0.001 0.000 0.997 141 D CA 1.820 55.810 54.000 -0.017 0.000 0.834 141 D CB -0.123 40.665 40.800 -0.021 0.000 0.956 141 D HN 0.454 nan 8.370 nan 0.000 0.448 142 S N 0.745 116.444 115.700 -0.002 0.000 2.338 142 S HA -0.147 4.323 4.470 -0.000 0.000 0.218 142 S C 1.753 176.360 174.600 0.012 0.000 1.032 142 S CA 1.212 59.413 58.200 0.001 0.000 0.999 142 S CB -0.714 62.481 63.200 -0.009 0.000 0.905 142 S HN 0.188 nan 8.310 nan 0.000 0.439 143 N N 0.136 118.835 118.700 -0.003 0.000 2.457 143 N HA 0.129 4.869 4.740 -0.000 0.000 0.180 143 N C 0.308 175.815 175.510 -0.004 0.000 1.050 143 N CA 0.248 53.290 53.050 -0.012 0.000 0.906 143 N CB -0.247 38.216 38.487 -0.041 0.000 0.968 143 N HN 0.584 nan 8.380 nan 0.000 0.445 144 Y N 1.924 122.147 120.300 -0.128 0.000 2.578 144 Y HA 0.049 4.599 4.550 -0.000 0.000 0.339 144 Y C -0.217 175.667 175.900 -0.028 0.000 1.231 144 Y CA 0.231 58.249 58.100 -0.136 0.000 1.461 144 Y CB 0.421 38.769 38.460 -0.187 0.000 1.323 144 Y HN -0.149 nan 8.280 nan 0.000 0.590 145 K N 4.982 125.086 120.400 -0.493 0.000 2.575 145 K HA -0.026 4.293 4.320 -0.000 0.000 0.279 145 K C -0.516 175.807 176.600 -0.461 0.000 0.969 145 K CA -0.808 55.371 56.287 -0.179 0.000 0.868 145 K CB 0.878 33.342 32.500 -0.060 0.000 1.457 145 K HN 0.843 nan 8.250 nan 0.000 0.426 146 W N 2.392 123.586 121.300 -0.177 0.000 2.770 146 W HA 0.049 4.709 4.660 -0.000 0.000 0.256 146 W C -0.870 175.675 176.519 0.043 0.000 1.291 146 W CA 1.097 58.414 57.345 -0.046 0.000 1.396 146 W CB 0.381 29.927 29.460 0.144 0.000 1.114 146 W HN 0.623 nan 8.180 nan 0.000 0.637 147 D N 2.376 122.829 120.400 0.087 0.000 2.622 147 D HA 0.138 4.778 4.640 -0.000 0.000 0.262 147 D C -0.479 175.824 176.300 0.004 0.000 1.189 147 D CA -0.025 53.984 54.000 0.015 0.000 0.985 147 D CB 0.366 41.225 40.800 0.097 0.000 0.994 147 D HN -0.282 nan 8.370 nan 0.000 0.513 148 L N 1.189 122.427 121.223 0.024 0.000 2.325 148 L HA 0.378 4.717 4.340 -0.000 0.000 0.279 148 L C 0.520 177.427 176.870 0.062 0.000 1.054 148 L CA -0.511 54.326 54.840 -0.005 0.000 0.804 148 L CB 1.439 43.406 42.059 -0.153 0.000 1.200 148 L HN 0.149 nan 8.230 nan 0.000 0.436 149 S N 1.656 117.369 115.700 0.022 0.000 2.552 149 S HA 0.082 4.552 4.470 -0.000 0.000 0.289 149 S C 1.760 176.390 174.600 0.050 0.000 1.304 149 S CA -0.662 57.559 58.200 0.036 0.000 1.063 149 S CB 0.884 64.093 63.200 0.015 0.000 0.848 149 S HN 0.433 nan 8.310 nan 0.000 0.499 150 V N 2.758 122.724 119.914 0.087 0.000 2.439 150 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 150 V C 2.445 178.531 176.094 -0.014 0.000 1.074 150 V CA 2.344 64.694 62.300 0.083 0.000 1.076 150 V CB -0.915 30.943 31.823 0.058 0.000 0.664 150 V HN 1.014 nan 8.190 nan 0.000 0.461 151 E N 0.283 120.491 120.200 0.014 0.000 2.107 151 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 151 E C 1.676 178.292 176.600 0.026 0.000 0.982 151 E CA 1.388 57.802 56.400 0.024 0.000 0.809 151 E CB -0.149 29.568 29.700 0.029 0.000 0.756 151 E HN 0.625 nan 8.360 nan 0.000 0.459 152 D N 1.100 121.506 120.400 0.011 0.000 2.144 152 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 152 D C 1.910 178.206 176.300 -0.006 0.000 0.978 152 D CA 1.348 55.373 54.000 0.042 0.000 0.833 152 D CB -0.340 40.465 40.800 0.010 0.000 0.961 152 D HN 0.331 nan 8.370 nan 0.000 0.470 153 A N 0.807 123.536 122.820 -0.152 0.000 1.877 153 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 153 A C 2.346 179.846 177.584 -0.139 0.000 1.186 153 A CA 0.992 52.851 52.037 -0.297 0.000 0.620 153 A CB -0.848 17.599 19.000 -0.923 0.000 0.822 153 A HN 0.200 nan 8.150 nan 0.000 0.443 154 L N -2.215 118.929 121.223 -0.132 0.000 2.083 154 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 154 L C 2.571 179.447 176.870 0.011 0.000 1.083 154 L CA 1.584 56.382 54.840 -0.069 0.000 0.752 154 L CB -0.522 41.522 42.059 -0.024 0.000 0.899 154 L HN 0.596 nan 8.230 nan 0.000 0.433 155 Y N 0.135 120.400 120.300 -0.059 0.000 2.184 155 Y HA -0.234 4.315 4.550 -0.000 0.000 0.290 155 Y C 2.285 178.163 175.900 -0.037 0.000 1.129 155 Y CA 1.221 59.293 58.100 -0.047 0.000 1.144 155 Y CB -0.270 38.166 38.460 -0.040 0.000 0.995 155 Y HN 0.016 nan 8.280 nan 0.000 0.513 156 L N 0.613 121.727 121.223 -0.181 0.000 1.990 156 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 156 L C 2.495 179.249 176.870 -0.194 0.000 1.072 156 L CA 2.444 57.140 54.840 -0.241 0.000 0.755 156 L CB -1.496 40.482 42.059 -0.135 0.000 0.889 156 L HN 0.348 nan 8.230 nan 0.000 0.432 157 G N -0.840 107.946 108.800 -0.024 0.000 2.529 157 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 157 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 157 G C 1.704 176.558 174.900 -0.077 0.000 1.177 157 G CA 1.159 46.285 45.100 0.044 0.000 0.773 157 G HN 0.433 nan 8.290 nan 0.000 0.573 158 K N -0.247 120.059 120.400 -0.157 0.000 1.980 158 K HA -0.198 4.122 4.320 -0.000 0.000 0.223 158 K C 2.605 179.087 176.600 -0.195 0.000 1.052 158 K CA 1.693 57.866 56.287 -0.190 0.000 0.974 158 K CB -0.248 32.120 32.500 -0.220 0.000 0.734 158 K HN 0.129 nan 8.250 nan 0.000 0.447 159 R N 1.291 121.578 120.500 -0.354 0.000 2.113 159 R HA -0.173 4.167 4.340 -0.000 0.000 0.244 159 R C 2.130 178.350 176.300 -0.134 0.000 1.142 159 R CA 2.437 58.362 56.100 -0.292 0.000 0.953 159 R CB -0.775 29.202 30.300 -0.538 0.000 0.860 159 R HN 0.208 nan 8.270 nan 0.000 0.438 160 S N 0.613 116.231 115.700 -0.137 0.000 2.365 160 S HA -0.167 4.303 4.470 -0.000 0.000 0.221 160 S C 1.981 176.576 174.600 -0.009 0.000 1.037 160 S CA 1.496 59.660 58.200 -0.059 0.000 1.060 160 S CB -0.493 62.667 63.200 -0.067 0.000 0.974 160 S HN 0.251 nan 8.310 nan 0.000 0.427 161 I N 1.594 122.155 120.570 -0.015 0.000 2.236 161 I HA -0.184 3.986 4.170 -0.000 0.000 0.249 161 I C 2.399 178.526 176.117 0.017 0.000 1.102 161 I CA 1.156 62.462 61.300 0.009 0.000 1.365 161 I CB -1.178 36.824 38.000 0.003 0.000 1.051 161 I HN 0.271 nan 8.210 nan 0.000 0.420 162 L N 1.450 122.675 121.223 0.004 0.000 2.079 162 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 162 L C 2.594 179.523 176.870 0.098 0.000 1.081 162 L CA 2.172 57.030 54.840 0.029 0.000 0.752 162 L CB -0.759 41.306 42.059 0.009 0.000 0.896 162 L HN 0.166 nan 8.230 nan 0.000 0.433 163 A N -0.162 122.735 122.820 0.130 0.000 1.865 163 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 163 A C 2.506 180.116 177.584 0.043 0.000 1.191 163 A CA 2.097 54.248 52.037 0.190 0.000 0.623 163 A CB -1.349 17.744 19.000 0.155 0.000 0.826 163 A HN 0.616 nan 8.150 nan 0.000 0.444 164 A N -0.080 122.754 122.820 0.024 0.000 1.883 164 A HA 0.068 4.387 4.320 -0.000 0.000 0.217 164 A C 2.559 180.066 177.584 -0.129 0.000 1.186 164 A CA 2.573 54.572 52.037 -0.064 0.000 0.624 164 A CB -1.244 17.820 19.000 0.107 0.000 0.822 164 A HN 1.223 nan 8.150 nan 0.000 0.444 165 A N -0.920 121.880 122.820 -0.033 0.000 1.917 165 A HA -0.271 4.048 4.320 -0.000 0.000 0.219 165 A C 2.077 179.626 177.584 -0.059 0.000 1.182 165 A CA 2.476 54.491 52.037 -0.037 0.000 0.633 165 A CB -0.963 18.029 19.000 -0.012 0.000 0.819 165 A HN 0.788 nan 8.150 nan 0.000 0.448 166 H N -0.224 118.756 119.070 -0.151 0.000 2.267 166 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 166 H C 2.299 177.497 175.328 -0.218 0.000 1.080 166 H CA 2.220 58.160 56.048 -0.179 0.000 1.278 166 H CB -0.085 29.641 29.762 -0.059 0.000 1.365 166 H HN 0.321 nan 8.280 nan 0.000 0.489 167 R N 0.339 120.554 120.500 -0.475 0.000 2.051 167 R HA -0.031 4.308 4.340 -0.000 0.000 0.225 167 R C 0.504 176.530 176.300 -0.457 0.000 1.155 167 R CA 0.667 56.392 56.100 -0.625 0.000 0.945 167 R CB -0.913 28.828 30.300 -0.931 0.000 0.840 167 R HN 0.433 nan 8.270 nan 0.000 0.432 168 D N 1.577 121.693 120.400 -0.473 0.000 2.359 168 D HA 0.032 4.672 4.640 -0.000 0.000 0.273 168 D C 0.900 177.130 176.300 -0.117 0.000 1.362 168 D CA 0.115 54.034 54.000 -0.136 0.000 1.010 168 D CB 0.998 41.829 40.800 0.052 0.000 1.090 168 D HN 0.158 nan 8.370 nan 0.000 0.521 169 A N 4.420 127.139 122.820 -0.169 0.000 1.903 169 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 169 A C 1.500 178.889 177.584 -0.325 0.000 1.191 169 A CA 1.363 53.220 52.037 -0.300 0.000 0.638 169 A CB -0.826 17.906 19.000 -0.447 0.000 0.823 169 A HN 0.739 nan 8.150 nan 0.000 0.451 170 Y N 0.679 120.972 120.300 -0.012 0.000 2.680 170 Y HA 0.104 4.654 4.550 -0.000 0.000 0.303 170 Y C 0.795 176.689 175.900 -0.009 0.000 1.166 170 Y CA 0.586 58.683 58.100 -0.006 0.000 1.344 170 Y CB -0.239 38.231 38.460 0.018 0.000 1.002 170 Y HN 0.111 nan 8.280 nan 0.000 0.537 171 S N -0.912 114.827 115.700 0.065 0.000 2.536 171 S HA 0.822 5.292 4.470 -0.000 0.000 0.298 171 S C 0.240 174.831 174.600 -0.015 0.000 1.083 171 S CA -0.296 57.929 58.200 0.041 0.000 0.995 171 S CB 2.035 65.269 63.200 0.057 0.000 1.058 171 S HN 0.455 nan 8.310 nan 0.000 0.488 172 G N -0.049 108.747 108.800 -0.007 0.000 2.362 172 G HA2 0.515 4.475 3.960 -0.000 0.000 0.288 172 G HA3 0.515 4.475 3.960 -0.000 0.000 0.288 172 G C 0.021 174.911 174.900 -0.016 0.000 1.305 172 G CA 0.198 45.283 45.100 -0.024 0.000 0.910 172 G HN 1.699 nan 8.290 nan 0.000 0.518 173 G N -1.130 107.657 108.800 -0.022 0.000 2.601 173 G HA2 0.446 4.405 3.960 -0.000 0.000 0.233 173 G HA3 0.446 4.405 3.960 -0.000 0.000 0.233 173 G C 0.461 175.369 174.900 0.013 0.000 1.896 173 G CA 1.183 46.277 45.100 -0.010 0.000 1.514 173 G HN 2.757 nan 8.290 nan 0.000 0.512 174 S N -0.898 114.822 115.700 0.034 0.000 2.556 174 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 174 S C -0.913 173.733 174.600 0.076 0.000 1.135 174 S CA -0.138 58.100 58.200 0.064 0.000 0.858 174 S CB 2.446 65.690 63.200 0.073 0.000 1.114 174 S HN 1.413 nan 8.310 nan 0.000 0.468 175 V N 1.775 121.746 119.914 0.095 0.000 2.612 175 V HA 0.523 4.643 4.120 -0.000 0.000 0.301 175 V C -0.295 175.872 176.094 0.122 0.000 1.046 175 V CA -0.773 61.569 62.300 0.071 0.000 0.946 175 V CB 1.345 33.163 31.823 -0.008 0.000 1.003 175 V HN 0.970 nan 8.190 nan 0.000 0.459 176 N N 2.917 121.700 118.700 0.138 0.000 2.314 176 N HA 0.776 5.516 4.740 -0.000 0.000 0.304 176 N C -1.431 174.193 175.510 0.190 0.000 1.073 176 N CA -0.622 52.565 53.050 0.228 0.000 0.822 176 N CB 2.135 40.808 38.487 0.309 0.000 1.280 176 N HN 0.506 nan 8.380 nan 0.000 0.489 177 L N 2.435 123.742 121.223 0.141 0.000 2.408 177 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 177 L C -1.544 175.376 176.870 0.083 0.000 0.986 177 L CA -0.671 54.225 54.840 0.094 0.000 0.820 177 L CB 1.310 43.362 42.059 -0.013 0.000 1.303 177 L HN 0.554 nan 8.230 nan 0.000 0.411 178 Y N 0.950 121.312 120.300 0.103 0.000 2.524 178 Y HA 0.438 4.988 4.550 -0.000 0.000 0.347 178 Y C -0.534 175.400 175.900 0.056 0.000 1.005 178 Y CA -0.717 57.463 58.100 0.133 0.000 1.025 178 Y CB 2.031 40.534 38.460 0.073 0.000 1.275 178 Y HN 0.470 nan 8.280 nan 0.000 0.460 179 H N 1.504 120.650 119.070 0.126 0.000 2.622 179 H HA 0.835 5.391 4.556 -0.000 0.000 0.363 179 H C -1.828 173.632 175.328 0.221 0.000 1.151 179 H CA -1.020 55.064 56.048 0.061 0.000 1.184 179 H CB 1.738 31.447 29.762 -0.088 0.000 1.643 179 H HN 0.506 nan 8.280 nan 0.000 0.531 180 V N 3.861 123.749 119.914 -0.043 0.000 2.540 180 V HA 0.360 4.479 4.120 -0.000 0.000 0.302 180 V C 0.030 176.050 176.094 -0.124 0.000 1.035 180 V CA -0.600 61.683 62.300 -0.029 0.000 0.873 180 V CB 1.429 33.355 31.823 0.170 0.000 0.992 180 V HN 0.970 nan 8.190 nan 0.000 0.428 181 T N -0.401 114.111 114.554 -0.070 0.000 2.804 181 T HA 0.429 4.778 4.350 -0.000 0.000 0.290 181 T C 0.756 175.350 174.700 -0.177 0.000 1.099 181 T CA -0.246 61.831 62.100 -0.038 0.000 1.011 181 T CB 1.967 70.740 68.868 -0.159 0.000 1.291 181 T HN 0.639 nan 8.240 nan 0.000 0.523 182 E N 0.281 120.109 120.200 -0.620 0.000 2.273 182 E HA -0.196 4.153 4.350 -0.000 0.000 0.198 182 E C 0.343 176.885 176.600 -0.097 0.000 1.002 182 E CA 1.977 58.022 56.400 -0.591 0.000 0.828 182 E CB -0.373 28.937 29.700 -0.650 0.000 0.747 182 E HN 0.735 nan 8.360 nan 0.000 0.491 183 D N -0.893 119.464 120.400 -0.072 0.000 2.402 183 D HA 0.338 4.978 4.640 -0.000 0.000 0.216 183 D C 0.233 176.359 176.300 -0.289 0.000 1.128 183 D CA 0.398 54.405 54.000 0.013 0.000 0.833 183 D CB 1.300 42.066 40.800 -0.055 0.000 0.971 183 D HN 0.284 nan 8.370 nan 0.000 0.503 184 G N 0.685 109.286 108.800 -0.331 0.000 2.371 184 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.663 184 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.663 184 G C -1.320 173.406 174.900 -0.290 0.000 1.311 184 G CA -0.898 43.798 45.100 -0.673 0.000 0.985 184 G HN 0.152 nan 8.290 nan 0.000 0.566 185 W N -0.561 120.626 121.300 -0.189 0.000 2.415 185 W HA 0.796 5.456 4.660 -0.000 0.000 0.355 185 W C -0.422 176.128 176.519 0.052 0.000 1.161 185 W CA -1.315 56.006 57.345 -0.040 0.000 1.315 185 W CB 0.592 30.065 29.460 0.022 0.000 1.261 185 W HN 0.602 nan 8.180 nan 0.000 0.636 186 I N 1.943 122.877 120.570 0.608 0.000 2.534 186 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 186 I C -1.013 175.550 176.117 0.743 0.000 1.077 186 I CA -1.172 60.473 61.300 0.574 0.000 1.051 186 I CB 1.598 39.841 38.000 0.405 0.000 1.234 186 I HN 0.295 nan 8.210 nan 0.000 0.425 187 Y N 5.134 125.715 120.300 0.468 0.000 2.336 187 Y HA 0.238 4.788 4.550 -0.000 0.000 0.331 187 Y C 0.300 176.351 175.900 0.252 0.000 1.211 187 Y CA -0.054 58.062 58.100 0.028 0.000 1.346 187 Y CB 0.432 38.846 38.460 -0.076 0.000 1.271 187 Y HN 0.509 nan 8.280 nan 0.000 0.538 188 H N 4.280 123.105 119.070 -0.408 0.000 2.587 188 H HA 0.296 4.852 4.556 -0.000 0.000 0.245 188 H C 0.879 175.891 175.328 -0.527 0.000 1.238 188 H CA -0.142 55.709 56.048 -0.327 0.000 0.963 188 H CB 0.076 29.796 29.762 -0.071 0.000 1.904 188 H HN 1.002 nan 8.280 nan 0.000 0.584 189 G N 1.746 109.819 108.800 -1.211 0.000 2.806 189 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.236 189 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.236 189 G C -0.479 174.188 174.900 -0.389 0.000 1.387 189 G CA -0.352 44.186 45.100 -0.938 0.000 0.884 189 G HN 0.512 nan 8.290 nan 0.000 0.560 190 N N 0.032 118.641 118.700 -0.152 0.000 2.370 190 N HA 0.496 5.236 4.740 -0.000 0.000 0.303 190 N C -0.968 174.534 175.510 -0.013 0.000 1.103 190 N CA -0.499 52.603 53.050 0.088 0.000 0.848 190 N CB 0.891 39.432 38.487 0.090 0.000 1.235 190 N HN 0.633 nan 8.380 nan 0.000 0.496 191 H N 1.044 120.112 119.070 -0.002 0.000 3.013 191 H HA 0.068 4.624 4.556 -0.000 0.000 0.326 191 H C -1.206 174.132 175.328 0.017 0.000 0.973 191 H CA -0.719 55.333 56.048 0.006 0.000 1.369 191 H CB 1.592 31.359 29.762 0.009 0.000 1.598 191 H HN 0.631 nan 8.280 nan 0.000 0.518 192 D N 3.023 123.486 120.400 0.104 0.000 2.412 192 D HA -0.030 4.609 4.640 -0.000 0.000 0.257 192 D C 1.125 177.472 176.300 0.079 0.000 1.217 192 D CA -0.044 54.001 54.000 0.074 0.000 0.897 192 D CB 1.225 42.056 40.800 0.051 0.000 1.132 192 D HN 0.195 nan 8.370 nan 0.000 0.493 193 V N 4.667 124.612 119.914 0.051 0.000 2.282 193 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 193 V C 2.454 178.552 176.094 0.006 0.000 1.057 193 V CA 2.268 64.582 62.300 0.024 0.000 1.032 193 V CB -1.143 30.672 31.823 -0.013 0.000 0.645 193 V HN 0.845 nan 8.190 nan 0.000 0.447 194 G N -0.347 108.451 108.800 -0.004 0.000 2.631 194 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 194 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 194 G C 1.421 176.395 174.900 0.123 0.000 1.214 194 G CA 1.310 46.412 45.100 0.004 0.000 0.785 194 G HN 0.587 nan 8.290 nan 0.000 0.596 195 E N -0.174 120.124 120.200 0.164 0.000 2.038 195 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 195 E C 2.463 179.189 176.600 0.209 0.000 1.000 195 E CA 1.011 57.544 56.400 0.221 0.000 0.803 195 E CB -0.307 29.475 29.700 0.136 0.000 0.750 195 E HN 0.296 nan 8.360 nan 0.000 0.448 196 L N 0.959 122.265 121.223 0.140 0.000 1.997 196 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 196 L C 2.164 179.067 176.870 0.055 0.000 1.074 196 L CA 1.734 56.641 54.840 0.113 0.000 0.763 196 L CB -0.693 41.428 42.059 0.104 0.000 0.890 196 L HN 0.138 nan 8.230 nan 0.000 0.434 197 F N -0.588 119.254 119.950 -0.180 0.000 2.024 197 F HA -0.359 4.168 4.527 -0.000 0.000 0.296 197 F C 2.048 177.673 175.800 -0.292 0.000 1.137 197 F CA 2.426 60.185 58.000 -0.402 0.000 1.200 197 F CB -0.943 37.625 39.000 -0.721 0.000 0.954 197 F HN 0.179 nan 8.300 nan 0.000 0.497 198 W N 0.990 122.435 121.300 0.241 0.000 2.308 198 W HA -0.269 4.391 4.660 -0.000 0.000 0.301 198 W C 2.507 179.014 176.519 -0.020 0.000 1.220 198 W CA 1.430 58.857 57.345 0.137 0.000 1.240 198 W CB -0.391 29.151 29.460 0.137 0.000 1.142 198 W HN 0.001 nan 8.180 nan 0.000 0.521 199 K N 0.025 120.540 120.400 0.191 0.000 1.973 199 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 199 K C 1.766 178.386 176.600 0.032 0.000 1.047 199 K CA 1.978 58.328 56.287 0.105 0.000 0.937 199 K CB -1.205 31.353 32.500 0.097 0.000 0.721 199 K HN 0.095 nan 8.250 nan 0.000 0.440 200 V N 2.260 122.157 119.914 -0.027 0.000 2.231 200 V HA -0.317 3.802 4.120 -0.000 0.000 0.250 200 V C 2.538 178.607 176.094 -0.042 0.000 1.058 200 V CA 2.214 64.501 62.300 -0.021 0.000 1.022 200 V CB -0.746 31.053 31.823 -0.041 0.000 0.640 200 V HN 0.415 nan 8.190 nan 0.000 0.445 201 K N -0.193 120.093 120.400 -0.190 0.000 2.173 201 K HA -0.321 3.998 4.320 -0.000 0.000 0.207 201 K C 2.097 178.705 176.600 0.014 0.000 1.046 201 K CA 2.224 58.451 56.287 -0.099 0.000 0.929 201 K CB -0.099 32.248 32.500 -0.256 0.000 0.720 201 K HN 0.519 nan 8.250 nan 0.000 0.453 202 E N 0.944 121.163 120.200 0.032 0.000 2.004 202 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 202 E C 1.723 178.341 176.600 0.030 0.000 0.987 202 E CA 1.857 58.290 56.400 0.055 0.000 0.822 202 E CB -0.166 29.577 29.700 0.072 0.000 0.779 202 E HN 0.313 nan 8.360 nan 0.000 0.458 203 E N 0.473 120.685 120.200 0.020 0.000 2.023 203 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 203 E C 2.113 178.714 176.600 0.002 0.000 1.003 203 E CA 1.598 57.999 56.400 0.002 0.000 0.809 203 E CB -0.220 29.470 29.700 -0.016 0.000 0.755 203 E HN 0.335 nan 8.360 nan 0.000 0.449 204 E N -0.954 119.255 120.200 0.016 0.000 2.268 204 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 204 E C 1.160 177.766 176.600 0.010 0.000 0.995 204 E CA 0.757 57.171 56.400 0.022 0.000 0.836 204 E CB -0.111 29.627 29.700 0.064 0.000 0.763 204 E HN 0.382 nan 8.360 nan 0.000 0.491 205 G N 0.532 109.341 108.800 0.016 0.000 2.284 205 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.261 205 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.261 205 G C 0.531 175.435 174.900 0.006 0.000 0.997 205 G CA 0.725 45.834 45.100 0.015 0.000 0.621 205 G HN 0.550 nan 8.290 nan 0.000 0.534 206 S N -0.729 114.960 115.700 -0.017 0.000 2.606 206 S HA 0.557 5.026 4.470 -0.000 0.000 0.257 206 S C 0.644 175.232 174.600 -0.021 0.000 1.327 206 S CA 0.677 58.815 58.200 -0.104 0.000 0.984 206 S CB 0.546 63.610 63.200 -0.227 0.000 0.941 206 S HN 1.390 nan 8.310 nan 0.000 0.576 207 F N -0.594 119.307 119.950 -0.082 0.000 3.023 207 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 207 F C 1.144 176.938 175.800 -0.009 0.000 0.858 207 F CA 0.471 58.424 58.000 -0.079 0.000 1.222 207 F CB -2.611 36.234 39.000 -0.258 0.000 1.263 207 F HN 0.827 nan 8.300 nan 0.000 0.565 208 N N 1.522 120.282 118.700 0.100 0.000 2.013 208 N HA -0.264 4.476 4.740 -0.000 0.000 0.195 208 N C 1.765 177.354 175.510 0.132 0.000 1.051 208 N CA 2.213 55.324 53.050 0.100 0.000 0.851 208 N CB -0.354 38.164 38.487 0.052 0.000 1.044 208 N HN 0.512 nan 8.380 nan 0.000 0.422 209 N N -0.493 118.281 118.700 0.122 0.000 2.228 209 N HA -0.192 4.547 4.740 -0.000 0.000 0.199 209 N C -0.613 174.990 175.510 0.156 0.000 0.985 209 N CA 1.198 54.325 53.050 0.129 0.000 0.909 209 N CB -0.351 38.216 38.487 0.133 0.000 1.020 209 N HN 0.096 nan 8.380 nan 0.000 0.472 210 V N 2.033 122.072 119.914 0.207 0.000 2.485 210 V HA 0.081 4.201 4.120 -0.000 0.000 0.287 210 V C 0.371 176.589 176.094 0.207 0.000 1.022 210 V CA -0.423 62.004 62.300 0.212 0.000 1.067 210 V CB -0.334 31.643 31.823 0.257 0.000 0.967 210 V HN 0.206 nan 8.190 nan 0.000 0.479 211 I N 3.743 124.420 120.570 0.179 0.000 2.752 211 I HA 0.612 4.782 4.170 -0.000 0.000 0.287 211 I C 1.035 177.287 176.117 0.226 0.000 1.188 211 I CA 0.945 62.343 61.300 0.165 0.000 1.427 211 I CB -0.849 37.222 38.000 0.119 0.000 1.365 211 I HN 0.965 nan 8.210 nan 0.000 0.585 212 G N 0.000 108.899 108.800 0.164 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 45.177 45.100 0.129 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925