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 3bex_1_D DATA FIRST_RESID -2 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.287 176.300 -0.022 0.000 1.140 -2 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 -2 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 -1 D N 2.785 123.157 120.400 -0.047 0.000 2.468 -1 D HA 0.330 4.967 4.640 -0.006 0.000 0.272 -1 D C -2.493 173.730 176.300 -0.130 0.000 1.221 -1 D CA -0.848 53.115 54.000 -0.062 0.000 0.860 -1 D CB 1.128 41.892 40.800 -0.061 0.000 1.190 -1 D HN 0.201 nan 8.370 nan 0.000 0.509 0 P HA 0.005 nan 4.420 nan 0.000 0.266 0 P C 0.017 176.961 177.300 -0.594 0.000 1.195 0 P CA -0.193 62.676 63.100 -0.384 0.000 0.768 0 P CB 1.108 32.526 31.700 -0.470 0.000 0.838 1 M N 4.047 123.343 119.600 -0.506 0.000 2.180 1 M HA 0.271 4.747 4.480 -0.006 0.000 0.358 1 M C -1.274 174.666 176.300 -0.601 0.000 1.233 1 M CA -0.310 54.739 55.300 -0.418 0.000 1.114 1 M CB 0.207 32.689 32.600 -0.195 0.000 1.594 1 M HN 0.279 nan 8.290 nan 0.000 0.467 2 Y N 4.224 124.421 120.300 -0.171 0.000 2.393 2 Y HA 0.490 5.036 4.550 -0.006 0.000 0.341 2 Y C -0.672 175.197 175.900 -0.050 0.000 0.988 2 Y CA -1.113 56.834 58.100 -0.255 0.000 1.078 2 Y CB 1.656 39.836 38.460 -0.466 0.000 1.203 2 Y HN 0.589 nan 8.280 nan 0.000 0.453 3 L N 4.873 126.175 121.223 0.133 0.000 2.275 3 L HA 0.565 4.902 4.340 -0.006 0.000 0.288 3 L C -1.423 175.598 176.870 0.253 0.000 1.046 3 L CA -0.331 54.616 54.840 0.179 0.000 0.805 3 L CB 0.428 42.542 42.059 0.091 0.000 1.193 3 L HN 0.527 nan 8.230 nan 0.000 0.426 4 L N 5.992 127.371 121.223 0.261 0.000 2.341 4 L HA 0.713 5.049 4.340 -0.006 0.000 0.278 4 L C -0.913 175.997 176.870 0.066 0.000 1.005 4 L CA -0.894 54.068 54.840 0.203 0.000 0.818 4 L CB 1.935 44.141 42.059 0.244 0.000 1.259 4 L HN 0.305 nan 8.230 nan 0.000 0.418 5 V N 0.879 120.759 119.914 -0.057 0.000 2.588 5 V HA 0.370 4.487 4.120 -0.006 0.000 0.304 5 V C -1.064 174.891 176.094 -0.233 0.000 1.042 5 V CA -0.482 61.654 62.300 -0.274 0.000 0.877 5 V CB 2.173 33.809 31.823 -0.313 0.000 0.996 5 V HN 0.702 nan 8.190 nan 0.000 0.425 6 D N 3.535 123.767 120.400 -0.279 0.000 2.454 6 D HA 0.389 5.025 4.640 -0.006 0.000 0.247 6 D C -0.769 175.422 176.300 -0.183 0.000 1.129 6 D CA -0.242 53.653 54.000 -0.176 0.000 0.877 6 D CB 1.720 42.444 40.800 -0.127 0.000 1.082 6 D HN 0.251 nan 8.370 nan 0.000 0.537 7 V N 4.140 123.981 119.914 -0.121 0.000 2.339 7 V HA 0.634 4.751 4.120 -0.006 0.000 0.261 7 V C 1.249 177.321 176.094 -0.036 0.000 1.058 7 V CA -0.354 61.902 62.300 -0.073 0.000 0.897 7 V CB 0.803 32.624 31.823 -0.003 0.000 1.052 7 V HN 0.590 nan 8.190 nan 0.000 0.480 8 G N 2.996 111.777 108.800 -0.032 0.000 2.511 8 G HA2 0.232 4.189 3.960 -0.006 0.000 0.316 8 G HA3 0.232 4.189 3.960 -0.006 0.000 0.316 8 G C 0.683 175.563 174.900 -0.033 0.000 1.210 8 G CA -0.555 44.530 45.100 -0.025 0.000 0.969 8 G HN 0.520 nan 8.290 nan 0.000 0.492 9 N N -0.773 117.901 118.700 -0.043 0.000 2.244 9 N HA -0.132 4.605 4.740 -0.006 0.000 0.183 9 N C 2.216 177.668 175.510 -0.098 0.000 1.016 9 N CA 1.977 54.992 53.050 -0.057 0.000 0.866 9 N CB 0.139 38.598 38.487 -0.047 0.000 0.980 9 N HN 0.637 nan 8.380 nan 0.000 0.430 10 T N -3.160 111.303 114.554 -0.152 0.000 3.026 10 T HA 0.136 4.483 4.350 -0.006 0.000 0.245 10 T C 0.582 175.029 174.700 -0.421 0.000 1.004 10 T CA 0.133 62.035 62.100 -0.330 0.000 1.069 10 T CB 0.185 68.763 68.868 -0.483 0.000 1.005 10 T HN 0.118 nan 8.240 nan 0.000 0.472 11 H N 0.303 119.360 119.070 -0.021 0.000 2.690 11 H HA 0.740 5.292 4.556 -0.006 0.000 0.368 11 H C -1.098 174.219 175.328 -0.019 0.000 1.150 11 H CA -0.877 55.164 56.048 -0.011 0.000 1.174 11 H CB 2.157 31.910 29.762 -0.014 0.000 1.684 11 H HN 0.070 nan 8.280 nan 0.000 0.538 12 S N 1.670 117.457 115.700 0.145 0.000 2.498 12 S HA 0.315 4.781 4.470 -0.006 0.000 0.317 12 S C -0.561 174.005 174.600 -0.055 0.000 1.090 12 S CA -0.759 57.428 58.200 -0.021 0.000 1.089 12 S CB 1.207 64.407 63.200 -0.000 0.000 0.997 12 S HN 0.263 nan 8.310 nan 0.000 0.470 13 V N 4.481 124.278 119.914 -0.195 0.000 2.439 13 V HA 0.492 4.608 4.120 -0.006 0.000 0.282 13 V C -0.919 174.981 176.094 -0.323 0.000 1.039 13 V CA -0.346 61.890 62.300 -0.107 0.000 0.913 13 V CB 0.466 32.248 31.823 -0.069 0.000 0.983 13 V HN 0.750 nan 8.190 nan 0.000 0.460 14 F N 2.859 122.893 119.950 0.141 0.000 2.467 14 F HA 0.659 5.182 4.527 -0.006 0.000 0.336 14 F C 0.342 176.330 175.800 0.314 0.000 1.123 14 F CA -0.225 57.886 58.000 0.186 0.000 0.964 14 F CB 2.127 41.216 39.000 0.149 0.000 1.136 14 F HN 0.432 nan 8.300 nan 0.000 0.447 15 S N 4.723 120.662 115.700 0.398 0.000 2.541 15 S HA 0.804 5.270 4.470 -0.006 0.000 0.280 15 S C -0.960 173.864 174.600 0.374 0.000 1.112 15 S CA -0.668 57.748 58.200 0.361 0.000 0.925 15 S CB 0.849 64.183 63.200 0.222 0.000 1.067 15 S HN 0.573 nan 8.310 nan 0.000 0.479 16 I N 1.469 122.257 120.570 0.363 0.000 2.493 16 I HA 0.831 4.997 4.170 -0.006 0.000 0.298 16 I C -0.402 175.783 176.117 0.114 0.000 0.998 16 I CA -0.447 61.003 61.300 0.250 0.000 1.137 16 I CB 2.061 40.209 38.000 0.248 0.000 1.310 16 I HN 0.554 nan 8.210 nan 0.000 0.445 17 T N 2.449 117.017 114.554 0.022 0.000 2.900 17 T HA 0.377 4.724 4.350 -0.006 0.000 0.303 17 T C -0.131 174.477 174.700 -0.153 0.000 1.142 17 T CA -0.346 61.626 62.100 -0.214 0.000 1.007 17 T CB 2.046 70.570 68.868 -0.574 0.000 1.156 17 T HN 0.869 nan 8.240 nan 0.000 0.490 18 E N 0.817 120.891 120.200 -0.209 0.000 2.526 18 E HA 0.153 4.500 4.350 -0.006 0.000 0.208 18 E C -0.039 176.480 176.600 -0.135 0.000 0.997 18 E CA 0.076 56.382 56.400 -0.158 0.000 0.961 18 E CB 0.610 30.229 29.700 -0.136 0.000 1.030 18 E HN 0.693 nan 8.360 nan 0.000 0.483 19 D N -1.955 118.304 120.400 -0.235 0.000 2.430 19 D HA 0.063 4.700 4.640 -0.006 0.000 0.289 19 D C 1.223 177.280 176.300 -0.405 0.000 1.215 19 D CA 0.483 54.359 54.000 -0.207 0.000 0.838 19 D CB -0.085 40.608 40.800 -0.178 0.000 1.290 19 D HN 0.071 nan 8.370 nan 0.000 0.521 20 G N 0.949 109.218 108.800 -0.885 0.000 2.153 20 G HA2 -0.333 3.623 3.960 -0.006 0.000 0.252 20 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.252 20 G C 0.970 175.443 174.900 -0.713 0.000 0.994 20 G CA 0.901 45.126 45.100 -1.458 0.000 0.698 20 G HN 0.383 nan 8.290 nan 0.000 0.521 21 K N -0.746 119.269 120.400 -0.642 0.000 2.362 21 K HA 0.160 4.477 4.320 -0.006 0.000 0.203 21 K C 1.210 177.637 176.600 -0.288 0.000 1.198 21 K CA 1.409 57.530 56.287 -0.276 0.000 0.908 21 K CB 0.332 32.730 32.500 -0.171 0.000 1.236 21 K HN 0.707 nan 8.250 nan 0.000 0.487 22 T N -0.730 113.517 114.554 -0.512 0.000 2.856 22 T HA 0.714 5.060 4.350 -0.006 0.000 0.283 22 T C -0.542 173.776 174.700 -0.637 0.000 1.008 22 T CA -0.670 61.223 62.100 -0.346 0.000 0.997 22 T CB 1.084 69.843 68.868 -0.182 0.000 0.992 22 T HN -0.129 nan 8.240 nan 0.000 0.454 23 F N 0.564 120.450 119.950 -0.107 0.000 2.547 23 F HA 0.578 5.102 4.527 -0.005 0.000 0.316 23 F C 0.539 176.253 175.800 -0.143 0.000 1.121 23 F CA -1.120 56.816 58.000 -0.106 0.000 0.911 23 F CB 2.353 41.295 39.000 -0.098 0.000 1.179 23 F HN 0.410 nan 8.300 nan 0.000 0.443 24 R N 2.706 123.195 120.500 -0.018 0.000 2.407 24 R HA 0.710 5.047 4.340 -0.006 0.000 0.303 24 R C -0.519 175.543 176.300 -0.396 0.000 0.981 24 R CA -0.945 54.997 56.100 -0.265 0.000 0.905 24 R CB 1.826 31.952 30.300 -0.290 0.000 1.099 24 R HN 0.750 nan 8.270 nan 0.000 0.459 25 R N 1.929 122.048 120.500 -0.636 0.000 2.725 25 R HA 0.493 4.829 4.340 -0.006 0.000 0.277 25 R C -1.284 174.646 176.300 -0.617 0.000 0.987 25 R CA -0.853 54.999 56.100 -0.413 0.000 0.901 25 R CB 1.858 32.072 30.300 -0.144 0.000 1.207 25 R HN 0.458 nan 8.270 nan 0.000 0.463 26 W N 1.266 122.610 121.300 0.072 0.000 2.975 26 W HA 0.549 5.205 4.660 -0.006 0.000 0.342 26 W C -0.429 176.143 176.519 0.088 0.000 1.168 26 W CA -1.004 56.376 57.345 0.058 0.000 1.141 26 W CB 2.500 31.993 29.460 0.054 0.000 1.445 26 W HN 0.491 nan 8.180 nan 0.000 0.560 27 R N 1.610 122.272 120.500 0.270 0.000 2.574 27 R HA 0.681 5.018 4.340 -0.006 0.000 0.288 27 R C -1.413 174.965 176.300 0.130 0.000 1.004 27 R CA -0.429 55.764 56.100 0.155 0.000 0.895 27 R CB 1.750 32.034 30.300 -0.026 0.000 1.191 27 R HN 0.530 nan 8.270 nan 0.000 0.444 28 L N 1.274 122.613 121.223 0.193 0.000 2.309 28 L HA 0.505 4.842 4.340 -0.006 0.000 0.261 28 L C -0.077 176.916 176.870 0.204 0.000 1.021 28 L CA -1.105 53.816 54.840 0.135 0.000 0.823 28 L CB 2.379 44.522 42.059 0.141 0.000 1.366 28 L HN 0.596 nan 8.230 nan 0.000 0.423 29 S N -0.341 115.456 115.700 0.163 0.000 2.564 29 S HA 0.063 4.529 4.470 -0.006 0.000 0.278 29 S C 0.988 175.659 174.600 0.119 0.000 1.333 29 S CA -0.436 57.873 58.200 0.182 0.000 1.048 29 S CB 1.393 64.643 63.200 0.083 0.000 0.900 29 S HN 0.682 nan 8.310 nan 0.000 0.505 30 T N 2.704 117.298 114.554 0.067 0.000 2.867 30 T HA 0.186 4.533 4.350 -0.006 0.000 0.268 30 T C 1.231 175.956 174.700 0.042 0.000 1.057 30 T CA 0.858 62.992 62.100 0.056 0.000 1.136 30 T CB -0.798 68.076 68.868 0.010 0.000 0.874 30 T HN 1.085 nan 8.240 nan 0.000 0.466 31 G N 0.566 109.372 108.800 0.011 0.000 2.697 31 G HA2 -0.142 3.815 3.960 -0.006 0.000 0.240 31 G HA3 -0.142 3.815 3.960 -0.006 0.000 0.240 31 G C -0.661 174.219 174.900 -0.034 0.000 1.346 31 G CA -0.408 44.699 45.100 0.011 0.000 0.887 31 G HN 0.675 nan 8.290 nan 0.000 0.569 32 V N -0.776 119.112 119.914 -0.043 0.000 2.808 32 V HA 0.631 4.748 4.120 -0.006 0.000 0.308 32 V C 0.608 176.651 176.094 -0.085 0.000 1.099 32 V CA 0.544 62.721 62.300 -0.205 0.000 0.920 32 V CB 1.389 33.003 31.823 -0.347 0.000 1.014 32 V HN 1.573 nan 8.190 nan 0.000 0.425 33 F N 0.562 120.541 119.950 0.048 0.000 2.953 33 F HA -0.233 4.291 4.527 -0.006 0.000 0.292 33 F C 1.261 177.095 175.800 0.058 0.000 0.747 33 F CA 0.349 58.378 58.000 0.049 0.000 1.222 33 F CB -0.883 38.141 39.000 0.040 0.000 1.457 33 F HN 0.618 nan 8.300 nan 0.000 0.383 34 Q N 0.990 120.903 119.800 0.189 0.000 2.428 34 Q HA 0.233 4.570 4.340 -0.006 0.000 0.276 34 Q C 0.847 176.938 176.000 0.152 0.000 1.059 34 Q CA 1.209 57.105 55.803 0.155 0.000 0.923 34 Q CB 1.071 29.890 28.738 0.134 0.000 1.283 34 Q HN 0.389 nan 8.270 nan 0.000 0.447 35 T N -2.708 111.921 114.554 0.125 0.000 2.949 35 T HA 0.160 4.507 4.350 -0.006 0.000 0.287 35 T C 1.140 175.933 174.700 0.155 0.000 1.034 35 T CA -0.819 61.362 62.100 0.135 0.000 1.018 35 T CB 1.317 70.251 68.868 0.110 0.000 1.135 35 T HN 0.663 nan 8.240 nan 0.000 0.532 36 E N 0.956 121.288 120.200 0.221 0.000 2.118 36 E HA -0.212 4.135 4.350 -0.006 0.000 0.195 36 E C 0.756 177.602 176.600 0.410 0.000 0.992 36 E CA 1.552 58.173 56.400 0.369 0.000 0.804 36 E CB -0.539 29.416 29.700 0.424 0.000 0.741 36 E HN 0.700 nan 8.360 nan 0.000 0.458 37 D N 1.198 121.769 120.400 0.286 0.000 2.149 37 D HA -0.114 4.522 4.640 -0.006 0.000 0.201 37 D C 1.894 178.261 176.300 0.111 0.000 0.972 37 D CA 1.010 55.159 54.000 0.250 0.000 0.835 37 D CB -0.191 40.703 40.800 0.157 0.000 0.966 37 D HN 0.433 nan 8.370 nan 0.000 0.476 38 E N 0.078 120.289 120.200 0.018 0.000 2.077 38 E HA -0.155 4.191 4.350 -0.006 0.000 0.193 38 E C 2.042 178.439 176.600 -0.340 0.000 0.989 38 E CA 0.349 56.638 56.400 -0.185 0.000 0.800 38 E CB 0.020 29.652 29.700 -0.112 0.000 0.746 38 E HN 0.024 nan 8.360 nan 0.000 0.452 39 L N 0.379 121.519 121.223 -0.137 0.000 2.017 39 L HA -0.143 4.194 4.340 -0.006 0.000 0.208 39 L C 2.071 178.780 176.870 -0.268 0.000 1.073 39 L CA 1.780 56.474 54.840 -0.244 0.000 0.745 39 L CB -0.912 40.932 42.059 -0.358 0.000 0.894 39 L HN 0.244 nan 8.230 nan 0.000 0.432 40 F N -0.483 119.356 119.950 -0.185 0.000 2.095 40 F HA -0.272 4.252 4.527 -0.005 0.000 0.298 40 F C 2.822 178.510 175.800 -0.187 0.000 1.104 40 F CA 1.974 59.875 58.000 -0.165 0.000 1.232 40 F CB -0.629 38.030 39.000 -0.568 0.000 0.987 40 F HN 0.233 nan 8.300 nan 0.000 0.475 41 S N -0.928 114.721 115.700 -0.086 0.000 2.382 41 S HA -0.244 4.222 4.470 -0.006 0.000 0.228 41 S C 1.912 176.401 174.600 -0.184 0.000 1.027 41 S CA 1.751 59.860 58.200 -0.152 0.000 0.991 41 S CB -0.737 62.388 63.200 -0.125 0.000 0.823 41 S HN 0.697 nan 8.310 nan 0.000 0.469 42 H N 0.161 119.124 119.070 -0.178 0.000 2.389 42 H HA 0.115 4.668 4.556 -0.005 0.000 0.299 42 H C 1.962 177.098 175.328 -0.320 0.000 1.081 42 H CA 1.457 57.379 56.048 -0.211 0.000 1.345 42 H CB -0.021 29.620 29.762 -0.202 0.000 1.393 42 H HN 0.306 nan 8.280 nan 0.000 0.520 43 L N -0.335 120.695 121.223 -0.323 0.000 2.313 43 L HA -0.105 4.232 4.340 -0.006 0.000 0.214 43 L C 2.372 178.948 176.870 -0.490 0.000 1.119 43 L CA 0.596 55.145 54.840 -0.484 0.000 0.809 43 L CB -0.259 41.475 42.059 -0.542 0.000 0.933 43 L HN 0.382 nan 8.230 nan 0.000 0.449 44 H N 1.545 120.259 119.070 -0.594 0.000 2.290 44 H HA -0.122 4.431 4.556 -0.006 0.000 0.298 44 H C -0.679 174.429 175.328 -0.366 0.000 1.087 44 H CA 2.035 57.724 56.048 -0.597 0.000 1.291 44 H CB -0.714 28.651 29.762 -0.663 0.000 1.369 44 H HN 0.104 nan 8.280 nan 0.000 0.492 45 P HA -0.036 nan 4.420 nan 0.000 0.241 45 P C 1.115 178.260 177.300 -0.258 0.000 1.191 45 P CA 0.852 63.824 63.100 -0.212 0.000 0.771 45 P CB 0.261 31.929 31.700 -0.053 0.000 0.929 46 L N -1.353 119.634 121.223 -0.394 0.000 2.130 46 L HA -0.007 4.330 4.340 -0.006 0.000 0.200 46 L C 2.258 178.714 176.870 -0.689 0.000 1.075 46 L CA 0.769 55.269 54.840 -0.566 0.000 0.768 46 L CB -0.912 40.573 42.059 -0.957 0.000 0.933 46 L HN -0.107 nan 8.230 nan 0.000 0.451 47 L N -0.365 120.398 121.223 -0.767 0.000 2.179 47 L HA 0.133 4.470 4.340 -0.006 0.000 0.208 47 L C 1.618 178.311 176.870 -0.295 0.000 1.096 47 L CA 1.317 55.810 54.840 -0.579 0.000 0.779 47 L CB -1.095 40.671 42.059 -0.489 0.000 0.922 47 L HN 0.389 nan 8.230 nan 0.000 0.443 48 G N -0.214 108.369 108.800 -0.362 0.000 2.611 48 G HA2 -0.431 3.526 3.960 -0.006 0.000 0.301 48 G HA3 -0.431 3.526 3.960 -0.006 0.000 0.301 48 G C 0.772 175.544 174.900 -0.214 0.000 1.233 48 G CA 0.517 45.434 45.100 -0.304 0.000 0.993 48 G HN 0.241 nan 8.290 nan 0.000 0.553 49 D N 1.037 121.367 120.400 -0.116 0.000 2.264 49 D HA 0.195 4.831 4.640 -0.006 0.000 0.208 49 D C 2.653 178.937 176.300 -0.026 0.000 0.966 49 D CA 1.700 55.666 54.000 -0.057 0.000 0.864 49 D CB -0.643 40.138 40.800 -0.031 0.000 0.933 49 D HN 0.792 nan 8.370 nan 0.000 0.499 50 A N 0.449 123.253 122.820 -0.027 0.000 2.070 50 A HA -0.164 4.153 4.320 -0.006 0.000 0.220 50 A C 2.092 179.694 177.584 0.029 0.000 1.159 50 A CA 1.199 53.240 52.037 0.007 0.000 0.656 50 A CB -0.492 18.529 19.000 0.036 0.000 0.800 50 A HN 0.194 nan 8.150 nan 0.000 0.453 51 M N 0.327 119.935 119.600 0.013 0.000 2.089 51 M HA -0.217 4.260 4.480 -0.006 0.000 0.257 51 M C 1.931 178.370 176.300 0.231 0.000 1.071 51 M CA 1.861 57.232 55.300 0.119 0.000 1.096 51 M CB -0.321 32.305 32.600 0.043 0.000 1.330 51 M HN 0.393 nan 8.290 nan 0.000 0.403 52 R N -0.209 120.370 120.500 0.131 0.000 2.285 52 R HA -0.085 4.252 4.340 -0.006 0.000 0.213 52 R C 1.440 177.815 176.300 0.125 0.000 1.068 52 R CA 1.299 57.476 56.100 0.128 0.000 1.004 52 R CB -0.416 29.925 30.300 0.069 0.000 0.873 52 R HN 0.624 nan 8.270 nan 0.000 0.467 53 E N 0.484 120.739 120.200 0.092 0.000 2.474 53 E HA 0.108 4.454 4.350 -0.006 0.000 0.194 53 E C 0.107 176.706 176.600 -0.000 0.000 1.041 53 E CA -0.169 56.250 56.400 0.031 0.000 0.874 53 E CB 0.315 30.011 29.700 -0.006 0.000 0.914 53 E HN 0.221 nan 8.360 nan 0.000 0.498 54 I N 2.273 122.874 120.570 0.051 0.000 2.598 54 I HA -0.074 4.093 4.170 -0.006 0.000 0.284 54 I C 1.209 177.286 176.117 -0.068 0.000 1.140 54 I CA 0.339 61.596 61.300 -0.071 0.000 1.420 54 I CB 0.597 38.477 38.000 -0.201 0.000 1.387 54 I HN -0.124 nan 8.210 nan 0.000 0.553 55 K N 4.518 124.807 120.400 -0.185 0.000 2.380 55 K HA 0.356 4.673 4.320 -0.006 0.000 0.198 55 K C 0.404 176.980 176.600 -0.039 0.000 1.070 55 K CA 0.032 56.241 56.287 -0.129 0.000 1.040 55 K CB 1.252 33.608 32.500 -0.239 0.000 0.903 55 K HN 0.781 nan 8.250 nan 0.000 0.549 56 G N 0.676 109.454 108.800 -0.036 0.000 2.720 56 G HA2 0.621 4.577 3.960 -0.006 0.000 0.295 56 G HA3 0.621 4.577 3.960 -0.006 0.000 0.295 56 G C -1.520 173.497 174.900 0.196 0.000 1.437 56 G CA -0.635 44.572 45.100 0.179 0.000 0.886 56 G HN -0.018 nan 8.290 nan 0.000 0.509 57 I N 0.971 121.737 120.570 0.326 0.000 2.447 57 I HA 0.582 4.748 4.170 -0.006 0.000 0.287 57 I C 0.422 176.682 176.117 0.237 0.000 1.023 57 I CA -0.719 60.715 61.300 0.222 0.000 1.083 57 I CB 2.413 40.435 38.000 0.038 0.000 1.245 57 I HN 0.648 nan 8.210 nan 0.000 0.434 58 G N 5.237 114.177 108.800 0.234 0.000 2.452 58 G HA2 0.731 4.688 3.960 -0.006 0.000 0.324 58 G HA3 0.731 4.688 3.960 -0.006 0.000 0.324 58 G C -1.298 173.521 174.900 -0.135 0.000 1.214 58 G CA -0.473 44.599 45.100 -0.046 0.000 0.947 58 G HN 0.322 nan 8.290 nan 0.000 0.478 59 V N 0.590 120.323 119.914 -0.302 0.000 2.733 59 V HA 0.729 4.846 4.120 -0.006 0.000 0.306 59 V C 0.049 176.045 176.094 -0.164 0.000 1.084 59 V CA -0.949 61.165 62.300 -0.309 0.000 0.905 59 V CB 1.583 33.009 31.823 -0.662 0.000 1.010 59 V HN 1.176 nan 8.190 nan 0.000 0.424 60 A N 2.869 125.630 122.820 -0.097 0.000 2.288 60 A HA 0.870 5.186 4.320 -0.006 0.000 0.320 60 A C -0.113 177.482 177.584 0.017 0.000 1.217 60 A CA -0.397 51.612 52.037 -0.047 0.000 0.840 60 A CB 1.369 20.317 19.000 -0.087 0.000 1.179 60 A HN 0.919 nan 8.150 nan 0.000 0.504 61 S N 1.365 117.122 115.700 0.096 0.000 2.571 61 S HA 0.482 4.949 4.470 -0.006 0.000 0.284 61 S C 0.005 174.618 174.600 0.022 0.000 1.128 61 S CA 0.030 58.286 58.200 0.094 0.000 0.970 61 S CB 1.493 64.838 63.200 0.241 0.000 1.039 61 S HN 1.719 nan 8.310 nan 0.000 0.485 62 V N 2.422 122.333 119.914 -0.005 0.000 3.121 62 V HA 0.548 4.665 4.120 -0.006 0.000 0.344 62 V C -0.571 175.506 176.094 -0.028 0.000 1.390 62 V CA -0.216 62.068 62.300 -0.028 0.000 1.177 62 V CB 0.485 32.287 31.823 -0.035 0.000 1.163 62 V HN 0.514 nan 8.190 nan 0.000 0.484 63 V N 1.459 121.365 119.914 -0.015 0.000 2.315 63 V HA 0.378 4.495 4.120 -0.006 0.000 0.265 63 V C -1.533 174.547 176.094 -0.022 0.000 1.019 63 V CA -1.028 61.260 62.300 -0.021 0.000 0.824 63 V CB 1.161 32.976 31.823 -0.014 0.000 1.072 63 V HN 0.219 nan 8.190 nan 0.000 0.448 64 P HA -0.185 nan 4.420 nan 0.000 0.216 64 P C 1.931 179.200 177.300 -0.052 0.000 1.150 64 P CA 2.008 65.063 63.100 -0.075 0.000 0.843 64 P CB 0.079 31.728 31.700 -0.085 0.000 0.787 65 T N -3.534 111.000 114.554 -0.033 0.000 2.881 65 T HA -0.170 4.177 4.350 -0.006 0.000 0.270 65 T C 1.734 176.445 174.700 0.019 0.000 1.068 65 T CA 0.998 63.089 62.100 -0.014 0.000 1.131 65 T CB -0.750 68.099 68.868 -0.032 0.000 0.871 65 T HN 0.082 nan 8.240 nan 0.000 0.479 66 Q N 0.802 120.620 119.800 0.030 0.000 2.432 66 Q HA 0.105 4.441 4.340 -0.006 0.000 0.205 66 Q C 1.755 177.842 176.000 0.146 0.000 0.945 66 Q CA 0.402 56.255 55.803 0.083 0.000 0.924 66 Q CB -0.279 28.508 28.738 0.082 0.000 1.016 66 Q HN 0.579 nan 8.270 nan 0.000 0.503 67 N N 0.062 118.825 118.700 0.105 0.000 2.188 67 N HA -0.115 4.621 4.740 -0.006 0.000 0.184 67 N C 1.725 177.366 175.510 0.218 0.000 1.018 67 N CA 1.411 54.557 53.050 0.161 0.000 0.858 67 N CB -0.481 37.853 38.487 -0.254 0.000 0.989 67 N HN 0.178 nan 8.380 nan 0.000 0.426 68 T N 0.400 115.029 114.554 0.125 0.000 2.833 68 T HA -0.038 4.308 4.350 -0.006 0.000 0.269 68 T C 1.876 176.702 174.700 0.209 0.000 1.054 68 T CA 0.825 63.013 62.100 0.147 0.000 1.135 68 T CB -0.170 68.756 68.868 0.096 0.000 0.869 68 T HN -0.064 nan 8.240 nan 0.000 0.466 69 V N 2.056 122.097 119.914 0.212 0.000 2.307 69 V HA -0.094 4.023 4.120 -0.006 0.000 0.245 69 V C 2.608 178.891 176.094 0.315 0.000 1.045 69 V CA 1.236 63.676 62.300 0.234 0.000 1.024 69 V CB -0.519 31.420 31.823 0.194 0.000 0.651 69 V HN 0.483 nan 8.190 nan 0.000 0.449 70 I N 0.251 121.025 120.570 0.341 0.000 2.226 70 I HA -0.206 3.961 4.170 -0.006 0.000 0.245 70 I C 2.558 178.936 176.117 0.435 0.000 1.100 70 I CA 1.751 63.285 61.300 0.391 0.000 1.374 70 I CB -1.101 37.109 38.000 0.350 0.000 1.057 70 I HN 0.413 nan 8.210 nan 0.000 0.413 71 E N 1.331 121.799 120.200 0.446 0.000 2.051 71 E HA -0.189 4.158 4.350 -0.006 0.000 0.192 71 E C 2.388 179.165 176.600 0.296 0.000 0.991 71 E CA 1.392 58.029 56.400 0.394 0.000 0.799 71 E CB -0.032 29.899 29.700 0.386 0.000 0.748 71 E HN 0.304 nan 8.360 nan 0.000 0.449 72 R N -0.854 119.811 120.500 0.275 0.000 2.115 72 R HA -0.095 4.242 4.340 -0.006 0.000 0.230 72 R C 2.323 178.780 176.300 0.261 0.000 1.111 72 R CA 1.194 57.422 56.100 0.213 0.000 0.976 72 R CB -0.453 29.956 30.300 0.182 0.000 0.870 72 R HN 0.260 nan 8.270 nan 0.000 0.445 73 F N 1.556 121.651 119.950 0.242 0.000 2.102 73 F HA -0.177 4.347 4.527 -0.005 0.000 0.298 73 F C 2.151 178.199 175.800 0.413 0.000 1.105 73 F CA 1.559 59.777 58.000 0.363 0.000 1.239 73 F CB -0.265 38.935 39.000 0.334 0.000 0.991 73 F HN -0.163 nan 8.300 nan 0.000 0.474 74 S N 0.429 116.306 115.700 0.296 0.000 2.356 74 S HA -0.216 4.251 4.470 -0.006 0.000 0.223 74 S C 1.905 176.580 174.600 0.125 0.000 1.032 74 S CA 1.408 59.733 58.200 0.208 0.000 1.005 74 S CB -0.449 62.879 63.200 0.213 0.000 0.867 74 S HN 0.491 nan 8.310 nan 0.000 0.449 75 Q N 0.954 120.802 119.800 0.080 0.000 2.046 75 Q HA -0.043 4.294 4.340 -0.006 0.000 0.200 75 Q C 2.266 178.125 176.000 -0.235 0.000 0.975 75 Q CA 1.103 56.900 55.803 -0.010 0.000 0.836 75 Q CB -0.336 28.427 28.738 0.042 0.000 0.896 75 Q HN 0.524 nan 8.270 nan 0.000 0.428 76 K N -0.166 120.070 120.400 -0.274 0.000 2.057 76 K HA -0.140 4.177 4.320 -0.006 0.000 0.206 76 K C 1.588 177.634 176.600 -0.924 0.000 1.050 76 K CA 1.210 57.157 56.287 -0.567 0.000 0.935 76 K CB -0.003 32.137 32.500 -0.599 0.000 0.715 76 K HN 0.130 nan 8.250 nan 0.000 0.439 77 Y N -1.778 118.140 120.300 -0.636 0.000 2.497 77 Y HA 0.105 4.652 4.550 -0.005 0.000 0.265 77 Y C 0.807 176.010 175.900 -1.162 0.000 1.111 77 Y CA 0.205 57.746 58.100 -0.932 0.000 1.288 77 Y CB 0.617 38.434 38.460 -1.073 0.000 1.082 77 Y HN -0.000 nan 8.280 nan 0.000 0.536 78 F N -2.934 116.821 119.950 -0.324 0.000 2.871 78 F HA 0.232 4.755 4.527 -0.006 0.000 0.344 78 F C 0.031 175.805 175.800 -0.043 0.000 1.078 78 F CA -0.539 57.387 58.000 -0.123 0.000 1.149 78 F CB -0.204 38.756 39.000 -0.066 0.000 1.087 78 F HN -0.060 nan 8.300 nan 0.000 0.557 79 H N 0.849 119.966 119.070 0.079 0.000 2.741 79 H HA -0.164 4.388 4.556 -0.005 0.000 0.305 79 H C -0.199 175.186 175.328 0.094 0.000 1.169 79 H CA 0.891 56.969 56.048 0.050 0.000 1.144 79 H CB -1.877 27.893 29.762 0.013 0.000 1.397 79 H HN 0.439 nan 8.280 nan 0.000 0.409 80 I N -3.242 117.435 120.570 0.178 0.000 2.969 80 I HA 0.654 4.821 4.170 -0.006 0.000 0.307 80 I C 0.026 176.227 176.117 0.140 0.000 1.149 80 I CA -1.083 60.312 61.300 0.159 0.000 1.008 80 I CB 2.570 40.667 38.000 0.162 0.000 1.232 80 I HN 0.077 nan 8.210 nan 0.000 0.435 81 S N 2.597 118.377 115.700 0.134 0.000 2.541 81 S HA 0.703 5.170 4.470 -0.006 0.000 0.283 81 S C -2.600 172.057 174.600 0.095 0.000 1.196 81 S CA -1.177 57.108 58.200 0.142 0.000 1.062 81 S CB 0.841 64.137 63.200 0.161 0.000 1.009 81 S HN 0.559 nan 8.310 nan 0.000 0.502 82 P HA 0.379 nan 4.420 nan 0.000 0.274 82 P C -0.808 176.334 177.300 -0.264 0.000 1.237 82 P CA -0.530 62.453 63.100 -0.195 0.000 0.793 82 P CB 0.314 31.685 31.700 -0.548 0.000 0.977 83 I N 1.135 121.529 120.570 -0.293 0.000 2.336 83 I HA 0.274 4.441 4.170 -0.006 0.000 0.292 83 I C -0.371 175.561 176.117 -0.309 0.000 0.991 83 I CA -0.418 60.764 61.300 -0.196 0.000 1.227 83 I CB 0.642 38.522 38.000 -0.199 0.000 1.366 83 I HN 0.249 nan 8.210 nan 0.000 0.466 84 W N 5.666 126.981 121.300 0.025 0.000 2.391 84 W HA 0.480 5.136 4.660 -0.006 0.000 0.311 84 W C -0.350 176.053 176.519 -0.192 0.000 1.087 84 W CA -0.727 56.584 57.345 -0.056 0.000 1.209 84 W CB 1.046 30.478 29.460 -0.047 0.000 1.273 84 W HN 0.085 nan 8.180 nan 0.000 0.482 85 V N 5.065 124.849 119.914 -0.217 0.000 2.572 85 V HA 0.216 4.333 4.120 -0.006 0.000 0.291 85 V C 0.206 175.950 176.094 -0.585 0.000 1.039 85 V CA -0.221 61.557 62.300 -0.869 0.000 1.055 85 V CB -0.011 31.435 31.823 -0.628 0.000 0.969 85 V HN 0.620 nan 8.190 nan 0.000 0.482 86 K N 3.672 123.616 120.400 -0.760 0.000 2.555 86 K HA 0.834 5.151 4.320 -0.006 0.000 0.279 86 K C -0.871 175.500 176.600 -0.382 0.000 0.986 86 K CA -0.873 55.175 56.287 -0.399 0.000 0.880 86 K CB 1.846 34.228 32.500 -0.197 0.000 1.474 86 K HN 0.603 nan 8.250 nan 0.000 0.433 87 A N 1.880 124.390 122.820 -0.516 0.000 2.492 87 A HA 0.327 4.644 4.320 -0.006 0.000 0.254 87 A C -0.454 176.893 177.584 -0.395 0.000 1.091 87 A CA 0.251 51.778 52.037 -0.851 0.000 0.768 87 A CB -0.271 17.851 19.000 -1.464 0.000 1.028 87 A HN 0.781 nan 8.150 nan 0.000 0.498 88 K N 2.132 122.497 120.400 -0.058 0.000 2.536 88 K HA 0.382 4.699 4.320 -0.006 0.000 0.269 88 K C -1.006 175.815 176.600 0.368 0.000 0.965 88 K CA -0.840 55.526 56.287 0.132 0.000 0.860 88 K CB 1.097 33.704 32.500 0.179 0.000 1.423 88 K HN 0.577 nan 8.250 nan 0.000 0.438 89 N N -0.422 118.435 118.700 0.263 0.000 2.492 89 N HA 0.424 5.160 4.740 -0.006 0.000 0.260 89 N C 0.044 175.659 175.510 0.175 0.000 1.215 89 N CA 1.307 54.508 53.050 0.252 0.000 0.923 89 N CB 1.168 39.752 38.487 0.161 0.000 1.092 89 N HN 0.848 nan 8.380 nan 0.000 0.448 90 G N -0.345 108.535 108.800 0.134 0.000 2.374 90 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.067 90 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.067 90 G C 0.797 175.720 174.900 0.039 0.000 1.023 90 G CA -0.092 45.051 45.100 0.072 0.000 1.131 90 G HN 0.735 nan 8.290 nan 0.000 0.436 91 C N 0.705 120.022 119.300 0.030 0.000 2.449 91 C HA 0.548 5.004 4.460 -0.006 0.000 0.283 91 C C 0.886 175.847 174.990 -0.049 0.000 1.453 91 C CA 0.296 59.310 59.018 -0.008 0.000 1.779 91 C CB -1.436 26.297 27.740 -0.011 0.000 1.779 91 C HN 0.601 nan 8.230 nan 0.000 0.546 92 V N 1.406 121.274 119.914 -0.076 0.000 2.656 92 V HA 0.438 4.555 4.120 -0.006 0.000 0.307 92 V C -0.389 175.461 176.094 -0.407 0.000 1.051 92 V CA -0.541 61.563 62.300 -0.327 0.000 0.893 92 V CB 1.710 33.158 31.823 -0.624 0.000 0.999 92 V HN 0.171 nan 8.190 nan 0.000 0.426 93 K N 2.529 122.696 120.400 -0.388 0.000 2.143 93 K HA 0.392 4.708 4.320 -0.006 0.000 0.272 93 K C -1.413 174.957 176.600 -0.382 0.000 1.001 93 K CA -0.300 55.842 56.287 -0.240 0.000 0.915 93 K CB 1.593 34.044 32.500 -0.082 0.000 1.047 93 K HN 0.705 nan 8.250 nan 0.000 0.458 94 W N 2.669 124.033 121.300 0.106 0.000 2.374 94 W HA 0.212 4.869 4.660 -0.006 0.000 0.302 94 W C 0.596 177.187 176.519 0.120 0.000 0.942 94 W CA -0.649 56.788 57.345 0.154 0.000 1.666 94 W CB 0.243 29.778 29.460 0.125 0.000 1.593 94 W HN 0.438 nan 8.180 nan 0.000 0.412 95 N N 3.004 121.835 118.700 0.218 0.000 3.259 95 N HA 0.150 4.886 4.740 -0.006 0.000 0.308 95 N C -0.713 174.854 175.510 0.094 0.000 1.334 95 N CA -0.009 53.111 53.050 0.116 0.000 1.202 95 N CB -0.090 38.419 38.487 0.037 0.000 1.485 95 N HN 0.162 nan 8.380 nan 0.000 0.549 96 V N -2.407 117.608 119.914 0.168 0.000 3.158 96 V HA 0.509 4.626 4.120 -0.006 0.000 0.311 96 V C 1.154 177.313 176.094 0.108 0.000 1.181 96 V CA -0.935 61.438 62.300 0.122 0.000 1.054 96 V CB 1.674 33.605 31.823 0.180 0.000 1.085 96 V HN -0.056 nan 8.190 nan 0.000 0.446 97 K N 0.347 120.790 120.400 0.073 0.000 2.025 97 K HA 0.017 4.333 4.320 -0.006 0.000 0.207 97 K C 0.512 177.141 176.600 0.048 0.000 1.049 97 K CA 1.973 58.291 56.287 0.052 0.000 0.933 97 K CB -0.063 32.458 32.500 0.034 0.000 0.714 97 K HN 0.736 nan 8.250 nan 0.000 0.438 98 N N -0.339 118.389 118.700 0.047 0.000 2.690 98 N HA 0.169 4.905 4.740 -0.006 0.000 0.255 98 N C -2.548 172.965 175.510 0.004 0.000 1.195 98 N CA -1.952 51.109 53.050 0.019 0.000 0.790 98 N CB 1.371 39.858 38.487 0.000 0.000 1.216 98 N HN -0.241 nan 8.380 nan 0.000 0.528 99 P HA -0.134 nan 4.420 nan 0.000 0.218 99 P C 1.273 178.436 177.300 -0.228 0.000 1.148 99 P CA 1.116 64.155 63.100 -0.102 0.000 0.822 99 P CB 0.221 31.830 31.700 -0.151 0.000 0.784 100 S N -0.642 114.959 115.700 -0.165 0.000 2.469 100 S HA -0.159 4.307 4.470 -0.006 0.000 0.238 100 S C 1.714 176.229 174.600 -0.142 0.000 0.998 100 S CA 1.068 59.167 58.200 -0.168 0.000 0.957 100 S CB -0.936 62.196 63.200 -0.114 0.000 0.764 100 S HN 0.255 nan 8.310 nan 0.000 0.514 101 E N 0.504 120.642 120.200 -0.103 0.000 2.447 101 E HA 0.171 4.518 4.350 -0.006 0.000 0.195 101 E C -0.384 176.170 176.600 -0.078 0.000 1.028 101 E CA -0.150 56.205 56.400 -0.076 0.000 0.876 101 E CB 0.455 30.132 29.700 -0.039 0.000 0.885 101 E HN 0.350 nan 8.360 nan 0.000 0.500 102 V N 1.954 121.803 119.914 -0.108 0.000 2.585 102 V HA 0.058 4.175 4.120 -0.006 0.000 0.296 102 V C 1.015 177.022 176.094 -0.146 0.000 1.035 102 V CA 0.006 62.242 62.300 -0.107 0.000 1.084 102 V CB 0.722 32.443 31.823 -0.170 0.000 0.953 102 V HN 0.165 nan 8.190 nan 0.000 0.483 103 G N 3.483 112.225 108.800 -0.096 0.000 2.353 103 G HA2 0.295 4.251 3.960 -0.006 0.000 0.239 103 G HA3 0.295 4.251 3.960 -0.006 0.000 0.239 103 G C 1.055 175.876 174.900 -0.132 0.000 1.295 103 G CA 0.137 45.179 45.100 -0.096 0.000 0.884 103 G HN 1.143 nan 8.290 nan 0.000 0.537 104 A N 2.023 124.766 122.820 -0.129 0.000 2.019 104 A HA -0.092 4.225 4.320 -0.006 0.000 0.219 104 A C 2.112 179.621 177.584 -0.126 0.000 1.164 104 A CA 2.033 53.976 52.037 -0.156 0.000 0.644 104 A CB -0.253 18.674 19.000 -0.122 0.000 0.805 104 A HN 0.730 nan 8.150 nan 0.000 0.449 105 D N 0.144 120.493 120.400 -0.086 0.000 2.117 105 D HA -0.203 4.434 4.640 -0.006 0.000 0.198 105 D C 1.866 178.134 176.300 -0.054 0.000 0.982 105 D CA 1.390 55.351 54.000 -0.065 0.000 0.828 105 D CB -0.657 40.114 40.800 -0.049 0.000 0.967 105 D HN 0.531 nan 8.370 nan 0.000 0.464 106 R N 0.596 121.059 120.500 -0.062 0.000 2.081 106 R HA -0.015 4.321 4.340 -0.006 0.000 0.235 106 R C 2.643 178.904 176.300 -0.066 0.000 1.131 106 R CA 1.035 57.100 56.100 -0.057 0.000 0.960 106 R CB -0.624 29.640 30.300 -0.060 0.000 0.856 106 R HN 0.098 nan 8.270 nan 0.000 0.436 107 V N 1.527 121.382 119.914 -0.100 0.000 2.255 107 V HA -0.306 3.811 4.120 -0.006 0.000 0.247 107 V C 2.555 178.683 176.094 0.057 0.000 1.051 107 V CA 2.115 64.409 62.300 -0.010 0.000 1.018 107 V CB -0.879 30.813 31.823 -0.217 0.000 0.641 107 V HN 0.450 nan 8.190 nan 0.000 0.445 108 A N 0.282 123.088 122.820 -0.023 0.000 1.917 108 A HA -0.280 4.037 4.320 -0.006 0.000 0.219 108 A C 2.056 179.688 177.584 0.081 0.000 1.182 108 A CA 2.287 54.337 52.037 0.022 0.000 0.633 108 A CB -0.769 18.216 19.000 -0.026 0.000 0.819 108 A HN 0.607 nan 8.150 nan 0.000 0.448 109 N N 0.010 118.743 118.700 0.054 0.000 2.120 109 N HA -0.120 4.617 4.740 -0.006 0.000 0.188 109 N C 1.678 177.274 175.510 0.143 0.000 1.024 109 N CA 1.636 54.735 53.050 0.083 0.000 0.852 109 N CB -0.605 37.904 38.487 0.038 0.000 1.003 109 N HN 0.277 nan 8.380 nan 0.000 0.424 110 V N 0.562 120.543 119.914 0.113 0.000 2.358 110 V HA -0.131 3.986 4.120 -0.006 0.000 0.246 110 V C 2.412 178.608 176.094 0.168 0.000 1.047 110 V CA 0.970 63.344 62.300 0.123 0.000 1.035 110 V CB -0.463 31.365 31.823 0.008 0.000 0.658 110 V HN 0.049 nan 8.190 nan 0.000 0.452 111 V N 0.530 120.550 119.914 0.177 0.000 2.287 111 V HA -0.308 3.809 4.120 -0.006 0.000 0.248 111 V C 2.738 178.930 176.094 0.163 0.000 1.053 111 V CA 2.247 64.657 62.300 0.183 0.000 1.027 111 V CB -1.196 30.784 31.823 0.262 0.000 0.646 111 V HN 0.567 nan 8.190 nan 0.000 0.447 112 A N -0.717 122.235 122.820 0.220 0.000 1.902 112 A HA -0.243 4.073 4.320 -0.006 0.000 0.217 112 A C 2.118 179.823 177.584 0.201 0.000 1.181 112 A CA 2.062 54.247 52.037 0.247 0.000 0.623 112 A CB -0.721 18.438 19.000 0.265 0.000 0.818 112 A HN 0.531 nan 8.150 nan 0.000 0.443 113 F N 0.623 120.663 119.950 0.150 0.000 2.102 113 F HA -0.149 4.374 4.527 -0.005 0.000 0.298 113 F C 2.217 178.083 175.800 0.111 0.000 1.105 113 F CA 2.047 60.170 58.000 0.205 0.000 1.239 113 F CB -0.213 38.869 39.000 0.136 0.000 0.991 113 F HN 0.024 nan 8.300 nan 0.000 0.474 114 V N 0.520 120.496 119.914 0.103 0.000 2.515 114 V HA -0.224 3.893 4.120 -0.006 0.000 0.250 114 V C 2.387 178.390 176.094 -0.153 0.000 1.058 114 V CA 1.599 63.879 62.300 -0.032 0.000 1.064 114 V CB -0.596 31.246 31.823 0.032 0.000 0.675 114 V HN 0.222 nan 8.190 nan 0.000 0.461 115 K N -0.087 120.201 120.400 -0.186 0.000 2.167 115 K HA -0.038 4.279 4.320 -0.006 0.000 0.203 115 K C 1.860 178.252 176.600 -0.347 0.000 1.052 115 K CA 1.113 57.207 56.287 -0.321 0.000 0.956 115 K CB 0.067 32.190 32.500 -0.629 0.000 0.735 115 K HN 0.568 nan 8.250 nan 0.000 0.451 116 E N -1.762 118.209 120.200 -0.381 0.000 2.399 116 E HA 0.062 4.409 4.350 -0.006 0.000 0.205 116 E C 1.129 177.306 176.600 -0.705 0.000 0.906 116 E CA 0.227 56.299 56.400 -0.546 0.000 0.998 116 E CB 0.435 29.721 29.700 -0.689 0.000 1.002 116 E HN 0.261 nan 8.360 nan 0.000 0.501 117 Y N -0.169 119.880 120.300 -0.418 0.000 2.701 117 Y HA 0.347 4.894 4.550 -0.005 0.000 0.275 117 Y C 1.095 176.637 175.900 -0.596 0.000 1.133 117 Y CA 0.127 57.904 58.100 -0.539 0.000 1.241 117 Y CB 1.737 39.764 38.460 -0.722 0.000 1.389 117 Y HN 0.044 nan 8.280 nan 0.000 0.486 118 G N -0.454 107.958 108.800 -0.647 0.000 2.327 118 G HA2 0.110 4.067 3.960 -0.006 0.000 0.291 118 G HA3 0.110 4.067 3.960 -0.006 0.000 0.291 118 G C -0.681 174.139 174.900 -0.133 0.000 1.290 118 G CA -0.710 44.210 45.100 -0.300 0.000 0.857 118 G HN -0.229 nan 8.290 nan 0.000 0.520 119 K N 0.051 120.484 120.400 0.056 0.000 2.361 119 K HA 0.195 4.511 4.320 -0.006 0.000 0.194 119 K C 0.140 176.870 176.600 0.217 0.000 1.032 119 K CA 0.279 56.639 56.287 0.122 0.000 1.048 119 K CB 0.303 32.834 32.500 0.051 0.000 0.842 119 K HN 0.380 nan 8.250 nan 0.000 0.526 120 N N 0.480 119.368 118.700 0.313 0.000 2.410 120 N HA 0.417 5.154 4.740 -0.006 0.000 0.287 120 N C -0.573 175.096 175.510 0.266 0.000 1.044 120 N CA -0.144 53.035 53.050 0.214 0.000 0.881 120 N CB 2.484 41.048 38.487 0.128 0.000 1.405 120 N HN 0.102 nan 8.380 nan 0.000 0.490 121 G N 0.750 109.519 108.800 -0.051 0.000 2.466 121 G HA2 0.487 4.444 3.960 -0.006 0.000 0.291 121 G HA3 0.487 4.444 3.960 -0.006 0.000 0.291 121 G C -1.684 172.961 174.900 -0.424 0.000 1.460 121 G CA -0.618 44.288 45.100 -0.324 0.000 0.791 121 G HN 0.355 nan 8.290 nan 0.000 0.505 122 I N 0.683 121.050 120.570 -0.338 0.000 2.436 122 I HA 0.448 4.614 4.170 -0.006 0.000 0.289 122 I C -0.479 175.488 176.117 -0.251 0.000 1.010 122 I CA -0.690 60.459 61.300 -0.252 0.000 1.098 122 I CB 1.973 39.892 38.000 -0.135 0.000 1.266 122 I HN 0.225 nan 8.210 nan 0.000 0.434 123 I N 6.653 127.090 120.570 -0.222 0.000 2.354 123 I HA 0.389 4.555 4.170 -0.006 0.000 0.292 123 I C -0.525 175.548 176.117 -0.074 0.000 0.989 123 I CA -0.637 60.569 61.300 -0.157 0.000 1.188 123 I CB 1.391 39.305 38.000 -0.144 0.000 1.342 123 I HN 0.288 nan 8.210 nan 0.000 0.457 124 I N 5.103 125.643 120.570 -0.050 0.000 2.362 124 I HA 0.307 4.473 4.170 -0.006 0.000 0.289 124 I C -0.573 175.536 176.117 -0.014 0.000 0.994 124 I CA -0.273 61.012 61.300 -0.025 0.000 1.158 124 I CB 1.367 39.360 38.000 -0.011 0.000 1.315 124 I HN 0.519 nan 8.210 nan 0.000 0.451 125 D N 7.787 128.181 120.400 -0.011 0.000 2.462 125 D HA 0.376 5.013 4.640 -0.006 0.000 0.245 125 D C -0.687 175.616 176.300 0.006 0.000 1.122 125 D CA -0.389 53.609 54.000 -0.004 0.000 0.864 125 D CB 1.111 41.905 40.800 -0.011 0.000 1.098 125 D HN 0.335 nan 8.370 nan 0.000 0.541 126 M N 3.315 122.939 119.600 0.039 0.000 2.261 126 M HA 0.441 4.918 4.480 -0.006 0.000 0.349 126 M C 0.662 177.014 176.300 0.086 0.000 1.305 126 M CA -0.352 54.989 55.300 0.068 0.000 1.240 126 M CB 1.427 34.138 32.600 0.185 0.000 1.394 126 M HN 0.391 nan 8.290 nan 0.000 0.438 127 G N 0.754 109.582 108.800 0.048 0.000 3.264 127 G HA2 0.277 4.233 3.960 -0.006 0.000 0.168 127 G HA3 0.277 4.233 3.960 -0.006 0.000 0.168 127 G C 0.530 175.463 174.900 0.056 0.000 1.145 127 G CA -0.234 44.901 45.100 0.059 0.000 0.855 127 G HN 0.407 nan 8.290 nan 0.000 0.629 128 T N 1.036 115.612 114.554 0.037 0.000 2.665 128 T HA 0.091 4.438 4.350 -0.006 0.000 0.268 128 T C 1.194 175.907 174.700 0.021 0.000 1.035 128 T CA 1.751 63.871 62.100 0.033 0.000 1.151 128 T CB -0.377 68.491 68.868 -0.000 0.000 0.862 128 T HN 0.801 nan 8.240 nan 0.000 0.438 129 A N 0.639 123.457 122.820 -0.004 0.000 2.311 129 A HA 0.623 4.940 4.320 -0.006 0.000 0.334 129 A C -0.046 177.512 177.584 -0.042 0.000 1.139 129 A CA -0.608 51.413 52.037 -0.028 0.000 0.830 129 A CB 0.998 19.983 19.000 -0.025 0.000 1.234 129 A HN 0.184 nan 8.150 nan 0.000 0.483 130 T N 1.991 116.496 114.554 -0.082 0.000 2.749 130 T HA 0.554 4.901 4.350 -0.006 0.000 0.287 130 T C 0.203 174.869 174.700 -0.056 0.000 0.970 130 T CA -0.025 62.023 62.100 -0.087 0.000 0.980 130 T CB 0.641 69.404 68.868 -0.175 0.000 0.924 130 T HN 0.872 nan 8.240 nan 0.000 0.456 131 T N 0.234 114.769 114.554 -0.031 0.000 2.895 131 T HA 0.738 5.085 4.350 -0.006 0.000 0.283 131 T C -0.361 174.332 174.700 -0.012 0.000 1.014 131 T CA -0.784 61.309 62.100 -0.013 0.000 1.037 131 T CB 1.240 70.111 68.868 0.005 0.000 1.006 131 T HN 0.258 nan 8.240 nan 0.000 0.468 132 V N 2.407 122.318 119.914 -0.005 0.000 2.495 132 V HA 0.521 4.638 4.120 -0.006 0.000 0.298 132 V C -0.875 175.225 176.094 0.010 0.000 1.031 132 V CA -0.776 61.516 62.300 -0.014 0.000 0.871 132 V CB 1.705 33.512 31.823 -0.027 0.000 0.988 132 V HN 0.964 nan 8.190 nan 0.000 0.432 133 D N 3.625 124.028 120.400 0.005 0.000 2.629 133 D HA 0.477 5.113 4.640 -0.006 0.000 0.250 133 D C -1.054 175.217 176.300 -0.048 0.000 1.126 133 D CA -0.366 53.687 54.000 0.087 0.000 0.852 133 D CB 2.915 43.834 40.800 0.198 0.000 1.335 133 D HN 0.361 nan 8.370 nan 0.000 0.518 134 L N 2.642 123.782 121.223 -0.139 0.000 2.296 134 L HA 0.476 4.812 4.340 -0.006 0.000 0.286 134 L C -1.297 175.434 176.870 -0.231 0.000 1.023 134 L CA -0.552 54.131 54.840 -0.260 0.000 0.812 134 L CB 1.630 43.452 42.059 -0.395 0.000 1.223 134 L HN 0.114 nan 8.230 nan 0.000 0.421 135 V N 5.932 125.719 119.914 -0.211 0.000 2.444 135 V HA 0.575 4.691 4.120 -0.006 0.000 0.294 135 V C -0.658 175.368 176.094 -0.113 0.000 1.022 135 V CA -0.626 61.602 62.300 -0.121 0.000 0.850 135 V CB 1.826 33.613 31.823 -0.061 0.000 0.992 135 V HN 0.514 nan 8.190 nan 0.000 0.426 136 V N 4.131 123.986 119.914 -0.099 0.000 2.443 136 V HA 0.397 4.514 4.120 -0.006 0.000 0.293 136 V C 0.325 176.416 176.094 -0.005 0.000 1.021 136 V CA -0.930 61.340 62.300 -0.050 0.000 0.848 136 V CB 1.325 33.107 31.823 -0.069 0.000 0.998 136 V HN 1.042 nan 8.190 nan 0.000 0.424 137 N N 4.038 122.754 118.700 0.027 0.000 2.699 137 N HA -0.234 4.503 4.740 -0.006 0.000 0.256 137 N C 1.136 176.648 175.510 0.003 0.000 0.993 137 N CA 0.794 53.858 53.050 0.025 0.000 0.759 137 N CB -0.605 37.897 38.487 0.025 0.000 0.906 137 N HN 1.431 nan 8.380 nan 0.000 0.541 138 G N -1.278 107.527 108.800 0.008 0.000 2.168 138 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.263 138 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.263 138 G C 0.026 174.870 174.900 -0.094 0.000 0.977 138 G CA 0.458 45.543 45.100 -0.025 0.000 0.659 138 G HN 0.718 nan 8.290 nan 0.000 0.533 139 S N -0.643 115.004 115.700 -0.088 0.000 2.454 139 S HA 0.604 5.070 4.470 -0.006 0.000 0.306 139 S C -0.260 174.269 174.600 -0.118 0.000 1.100 139 S CA -0.730 57.393 58.200 -0.128 0.000 1.087 139 S CB 0.873 64.030 63.200 -0.071 0.000 1.019 139 S HN 0.852 nan 8.310 nan 0.000 0.480 140 Y N 3.993 124.092 120.300 -0.336 0.000 2.436 140 Y HA 0.330 4.876 4.550 -0.006 0.000 0.336 140 Y C 1.036 176.886 175.900 -0.083 0.000 1.049 140 Y CA -0.134 57.829 58.100 -0.228 0.000 1.294 140 Y CB 0.749 39.046 38.460 -0.272 0.000 1.179 140 Y HN 0.732 nan 8.280 nan 0.000 0.520 141 E N 4.112 123.960 120.200 -0.588 0.000 2.476 141 E HA 0.271 4.618 4.350 -0.006 0.000 0.199 141 E C 1.025 177.273 176.600 -0.587 0.000 1.021 141 E CA 0.668 56.786 56.400 -0.469 0.000 0.907 141 E CB 0.352 29.829 29.700 -0.371 0.000 0.974 141 E HN 0.994 nan 8.360 nan 0.000 0.489 142 G N -0.266 107.847 108.800 -1.145 0.000 2.384 142 G HA2 0.168 4.125 3.960 -0.006 0.000 0.204 142 G HA3 0.168 4.125 3.960 -0.006 0.000 0.204 142 G C 0.180 174.846 174.900 -0.390 0.000 1.237 142 G CA -0.186 44.504 45.100 -0.683 0.000 1.060 142 G HN 0.563 nan 8.290 nan 0.000 0.514 143 G N -1.761 106.951 108.800 -0.147 0.000 2.441 143 G HA2 0.814 4.770 3.960 -0.006 0.000 0.225 143 G HA3 0.814 4.770 3.960 -0.006 0.000 0.225 143 G C -0.595 174.291 174.900 -0.023 0.000 1.200 143 G CA 1.314 46.374 45.100 -0.066 0.000 0.947 143 G HN 2.593 nan 8.290 nan 0.000 0.484 144 A N -0.883 121.934 122.820 -0.006 0.000 2.539 144 A HA 0.855 5.172 4.320 -0.006 0.000 0.296 144 A C -1.349 176.234 177.584 -0.002 0.000 1.073 144 A CA -0.532 51.501 52.037 -0.006 0.000 0.700 144 A CB 1.382 20.373 19.000 -0.014 0.000 1.296 144 A HN 0.963 nan 8.150 nan 0.000 0.405 145 I N 1.332 121.897 120.570 -0.008 0.000 2.466 145 I HA 0.455 4.622 4.170 -0.006 0.000 0.289 145 I C -1.322 174.778 176.117 -0.029 0.000 1.026 145 I CA -0.500 60.791 61.300 -0.015 0.000 1.078 145 I CB 1.804 39.799 38.000 -0.007 0.000 1.249 145 I HN 0.459 nan 8.210 nan 0.000 0.429 146 L N 7.647 128.841 121.223 -0.048 0.000 2.341 146 L HA 0.636 4.973 4.340 -0.006 0.000 0.267 146 L C -2.443 174.381 176.870 -0.077 0.000 1.009 146 L CA -1.740 53.061 54.840 -0.066 0.000 0.819 146 L CB 1.169 43.169 42.059 -0.099 0.000 1.323 146 L HN 0.281 nan 8.230 nan 0.000 0.425 147 P HA 0.148 nan 4.420 nan 0.000 0.266 147 P C -0.015 177.211 177.300 -0.123 0.000 1.195 147 P CA -0.149 62.912 63.100 -0.066 0.000 0.768 147 P CB 0.474 32.146 31.700 -0.046 0.000 0.838 148 G N 1.221 109.969 108.800 -0.087 0.000 2.651 148 G HA2 0.126 4.082 3.960 -0.006 0.000 0.260 148 G HA3 0.126 4.082 3.960 -0.006 0.000 0.260 148 G C 0.390 175.238 174.900 -0.086 0.000 1.216 148 G CA -0.483 44.539 45.100 -0.129 0.000 0.913 148 G HN 0.338 nan 8.290 nan 0.000 0.535 149 F N -0.760 119.236 119.950 0.076 0.000 2.102 149 F HA -0.021 4.503 4.527 -0.006 0.000 0.298 149 F C 2.188 178.047 175.800 0.099 0.000 1.105 149 F CA 1.516 59.560 58.000 0.074 0.000 1.239 149 F CB -0.389 38.656 39.000 0.075 0.000 0.991 149 F HN 0.425 nan 8.300 nan 0.000 0.474 150 F N 0.423 120.510 119.950 0.228 0.000 2.146 150 F HA -0.216 4.307 4.527 -0.006 0.000 0.298 150 F C 2.493 178.374 175.800 0.135 0.000 1.096 150 F CA 1.399 59.489 58.000 0.151 0.000 1.275 150 F CB -0.459 38.601 39.000 0.100 0.000 1.008 150 F HN -0.054 nan 8.300 nan 0.000 0.480 151 M N -0.289 119.379 119.600 0.114 0.000 2.106 151 M HA -0.302 4.175 4.480 -0.006 0.000 0.259 151 M C 2.110 178.392 176.300 -0.030 0.000 1.068 151 M CA 2.027 57.344 55.300 0.028 0.000 1.100 151 M CB -0.199 32.433 32.600 0.055 0.000 1.351 151 M HN 0.292 nan 8.290 nan 0.000 0.404 152 M N -0.348 119.242 119.600 -0.016 0.000 2.067 152 M HA -0.173 4.304 4.480 -0.006 0.000 0.260 152 M C 2.176 178.455 176.300 -0.036 0.000 1.069 152 M CA 2.011 57.304 55.300 -0.012 0.000 1.117 152 M CB -0.672 31.937 32.600 0.015 0.000 1.334 152 M HN 0.458 nan 8.290 nan 0.000 0.407 153 V N -2.554 117.318 119.914 -0.070 0.000 2.407 153 V HA -0.277 3.840 4.120 -0.006 0.000 0.248 153 V C 2.317 178.329 176.094 -0.135 0.000 1.055 153 V CA 2.065 64.312 62.300 -0.089 0.000 1.049 153 V CB -1.425 30.355 31.823 -0.072 0.000 0.662 153 V HN 0.516 nan 8.190 nan 0.000 0.455 154 H N 1.648 120.463 119.070 -0.425 0.000 2.387 154 H HA -0.130 4.423 4.556 -0.005 0.000 0.299 154 H C 2.573 177.868 175.328 -0.056 0.000 1.090 154 H CA 2.200 58.073 56.048 -0.292 0.000 1.332 154 H CB 0.039 29.480 29.762 -0.535 0.000 1.386 154 H HN 0.713 nan 8.280 nan 0.000 0.516 155 S N 0.280 115.959 115.700 -0.035 0.000 2.382 155 S HA -0.104 4.363 4.470 -0.006 0.000 0.228 155 S C 2.411 176.972 174.600 -0.065 0.000 1.027 155 S CA 0.917 59.093 58.200 -0.040 0.000 0.991 155 S CB -0.728 62.468 63.200 -0.007 0.000 0.823 155 S HN 0.359 nan 8.310 nan 0.000 0.469 156 L N -0.332 120.871 121.223 -0.033 0.000 2.093 156 L HA 0.042 4.379 4.340 -0.006 0.000 0.208 156 L C 2.519 179.394 176.870 0.009 0.000 1.085 156 L CA 1.526 56.361 54.840 -0.009 0.000 0.755 156 L CB -0.573 41.495 42.059 0.017 0.000 0.904 156 L HN 0.320 nan 8.230 nan 0.000 0.435 157 F N 0.811 120.662 119.950 -0.166 0.000 2.075 157 F HA -0.183 4.340 4.527 -0.007 0.000 0.297 157 F C 2.643 178.327 175.800 -0.193 0.000 1.113 157 F CA 1.519 59.413 58.000 -0.177 0.000 1.218 157 F CB -0.270 38.593 39.000 -0.228 0.000 0.984 157 F HN -0.126 nan 8.300 nan 0.000 0.472 158 R N 0.325 120.511 120.500 -0.523 0.000 2.148 158 R HA 0.052 4.388 4.340 -0.006 0.000 0.223 158 R C 2.210 178.313 176.300 -0.328 0.000 1.088 158 R CA 1.020 56.774 56.100 -0.576 0.000 0.985 158 R CB -1.615 28.433 30.300 -0.420 0.000 0.880 158 R HN 0.457 nan 8.270 nan 0.000 0.451 159 G N 0.258 108.932 108.800 -0.211 0.000 3.088 159 G HA2 -0.007 3.950 3.960 -0.006 0.000 0.217 159 G HA3 -0.007 3.950 3.960 -0.006 0.000 0.217 159 G C 0.182 175.020 174.900 -0.105 0.000 1.159 159 G CA 0.430 45.453 45.100 -0.129 0.000 0.760 159 G HN 0.362 nan 8.290 nan 0.000 0.550 160 T N -4.460 110.020 114.554 -0.123 0.000 2.901 160 T HA 0.663 5.010 4.350 -0.006 0.000 0.293 160 T C 1.111 175.754 174.700 -0.095 0.000 1.084 160 T CA 0.199 62.250 62.100 -0.081 0.000 1.008 160 T CB 1.883 70.728 68.868 -0.039 0.000 1.170 160 T HN 0.096 nan 8.240 nan 0.000 0.509 161 A N 1.009 123.793 122.820 -0.060 0.000 1.898 161 A HA 0.153 4.470 4.320 -0.006 0.000 0.214 161 A C 2.062 179.633 177.584 -0.022 0.000 1.183 161 A CA 0.879 52.885 52.037 -0.051 0.000 0.622 161 A CB -0.542 18.438 19.000 -0.033 0.000 0.824 161 A HN 0.853 nan 8.150 nan 0.000 0.444 162 K N -0.858 119.541 120.400 -0.002 0.000 2.352 162 K HA 0.315 4.631 4.320 -0.006 0.000 0.194 162 K C -0.257 176.372 176.600 0.049 0.000 1.038 162 K CA -0.134 56.165 56.287 0.021 0.000 1.023 162 K CB 0.133 32.641 32.500 0.014 0.000 0.840 162 K HN 0.349 nan 8.250 nan 0.000 0.519 163 L N 3.627 124.886 121.223 0.060 0.000 2.326 163 L HA 0.261 4.597 4.340 -0.006 0.000 0.278 163 L C -2.077 174.912 176.870 0.198 0.000 1.092 163 L CA -2.101 52.795 54.840 0.093 0.000 0.810 163 L CB 0.398 42.500 42.059 0.072 0.000 1.153 163 L HN -0.065 nan 8.230 nan 0.000 0.439 164 P HA 0.142 nan 4.420 nan 0.000 0.278 164 P C -0.891 176.394 177.300 -0.026 0.000 1.266 164 P CA -0.758 62.396 63.100 0.089 0.000 0.807 164 P CB 1.276 32.979 31.700 0.006 0.000 1.094 165 L N 1.553 122.527 121.223 -0.416 0.000 2.315 165 L HA 0.196 4.533 4.340 -0.006 0.000 0.283 165 L C -0.584 176.184 176.870 -0.169 0.000 1.089 165 L CA -0.149 54.440 54.840 -0.419 0.000 0.833 165 L CB -0.058 41.527 42.059 -0.790 0.000 1.170 165 L HN 0.026 nan 8.230 nan 0.000 0.442 166 V N 4.232 124.107 119.914 -0.065 0.000 2.539 166 V HA 0.349 4.466 4.120 -0.006 0.000 0.292 166 V C 0.155 176.270 176.094 0.035 0.000 1.045 166 V CA -0.868 61.428 62.300 -0.007 0.000 0.945 166 V CB 1.560 33.395 31.823 0.020 0.000 0.993 166 V HN 0.726 nan 8.190 nan 0.000 0.464 167 E N 2.762 122.988 120.200 0.043 0.000 2.373 167 E HA 0.182 4.528 4.350 -0.006 0.000 0.267 167 E C -0.637 175.997 176.600 0.057 0.000 1.032 167 E CA -0.056 56.383 56.400 0.065 0.000 0.889 167 E CB 1.227 30.951 29.700 0.039 0.000 0.984 167 E HN 0.415 nan 8.360 nan 0.000 0.425 168 V N 6.131 126.087 119.914 0.071 0.000 2.397 168 V HA 0.176 4.293 4.120 -0.006 0.000 0.262 168 V C 0.274 176.333 176.094 -0.059 0.000 1.047 168 V CA 0.275 62.584 62.300 0.015 0.000 1.003 168 V CB -0.254 31.591 31.823 0.037 0.000 1.037 168 V HN 0.548 nan 8.190 nan 0.000 0.480 169 K N 6.664 127.023 120.400 -0.067 0.000 2.535 169 K HA 0.491 4.808 4.320 -0.006 0.000 0.251 169 K C -3.005 173.530 176.600 -0.108 0.000 0.942 169 K CA -1.891 54.346 56.287 -0.083 0.000 0.798 169 K CB 2.912 35.395 32.500 -0.028 0.000 1.267 169 K HN 0.258 nan 8.250 nan 0.000 0.434 170 P HA 0.020 nan 4.420 nan 0.000 0.269 170 P C -1.223 175.940 177.300 -0.228 0.000 1.209 170 P CA -0.187 62.798 63.100 -0.191 0.000 0.776 170 P CB 0.815 32.398 31.700 -0.195 0.000 0.876 171 A N 2.391 124.988 122.820 -0.371 0.000 2.363 171 A HA 0.308 4.625 4.320 -0.006 0.000 0.270 171 A C 0.377 177.527 177.584 -0.723 0.000 1.121 171 A CA -0.294 51.228 52.037 -0.859 0.000 0.800 171 A CB -0.073 18.180 19.000 -1.244 0.000 1.052 171 A HN 0.614 nan 8.150 nan 0.000 0.493 172 D N 0.879 120.873 120.400 -0.677 0.000 2.755 172 D HA 0.360 4.997 4.640 -0.006 0.000 0.257 172 D C -0.600 175.626 176.300 -0.123 0.000 1.291 172 D CA -0.173 53.660 54.000 -0.278 0.000 0.836 172 D CB -0.689 40.067 40.800 -0.073 0.000 1.059 172 D HN 0.277 nan 8.370 nan 0.000 0.486 173 F N -3.641 116.319 119.950 0.016 0.000 2.645 173 F HA 0.498 5.027 4.527 0.004 0.000 0.310 173 F C 0.463 176.285 175.800 0.037 0.000 1.102 173 F CA -1.526 56.487 58.000 0.022 0.000 0.952 173 F CB 0.965 39.974 39.000 0.016 0.000 1.326 173 F HN -0.294 nan 8.300 nan 0.000 0.456 174 V N 0.783 120.857 119.914 0.266 0.000 2.649 174 V HA 0.084 4.201 4.120 -0.006 0.000 0.248 174 V C 0.200 176.422 176.094 0.213 0.000 1.054 174 V CA 1.320 63.726 62.300 0.177 0.000 1.073 174 V CB 0.667 32.559 31.823 0.114 0.000 0.699 174 V HN 0.678 nan 8.190 nan 0.000 0.463 175 V N -2.590 117.485 119.914 0.269 0.000 2.841 175 V HA 0.903 5.019 4.120 -0.006 0.000 0.310 175 V C 0.003 176.211 176.094 0.191 0.000 1.090 175 V CA -0.464 61.965 62.300 0.215 0.000 0.930 175 V CB 1.049 32.930 31.823 0.096 0.000 1.014 175 V HN 0.121 nan 8.190 nan 0.000 0.425 176 G N 2.176 111.066 108.800 0.150 0.000 2.442 176 G HA2 0.466 4.423 3.960 -0.006 0.000 0.249 176 G HA3 0.466 4.423 3.960 -0.006 0.000 0.249 176 G C 0.337 175.135 174.900 -0.170 0.000 1.263 176 G CA -0.506 44.518 45.100 -0.127 0.000 0.846 176 G HN 0.780 nan 8.290 nan 0.000 0.555 177 K N 0.493 120.715 120.400 -0.297 0.000 2.358 177 K HA 0.157 4.473 4.320 -0.006 0.000 0.200 177 K C -0.115 176.407 176.600 -0.131 0.000 1.030 177 K CA 0.167 56.344 56.287 -0.184 0.000 1.097 177 K CB 0.832 33.208 32.500 -0.205 0.000 0.862 177 K HN 0.815 nan 8.250 nan 0.000 0.534 178 D N -2.535 117.788 120.400 -0.128 0.000 2.626 178 D HA 0.132 4.769 4.640 -0.006 0.000 0.278 178 D C 0.699 176.977 176.300 -0.038 0.000 1.211 178 D CA -0.577 53.381 54.000 -0.070 0.000 0.903 178 D CB 0.335 41.096 40.800 -0.066 0.000 1.408 178 D HN -0.281 nan 8.370 nan 0.000 0.454 179 T N -0.116 114.430 114.554 -0.013 0.000 2.684 179 T HA -0.140 4.207 4.350 -0.006 0.000 0.267 179 T C 1.184 175.899 174.700 0.025 0.000 1.036 179 T CA 2.072 64.178 62.100 0.010 0.000 1.148 179 T CB -0.293 68.584 68.868 0.014 0.000 0.863 179 T HN 0.492 nan 8.240 nan 0.000 0.436 180 E N 1.194 121.405 120.200 0.019 0.000 2.051 180 E HA -0.099 4.247 4.350 -0.006 0.000 0.192 180 E C 2.323 178.972 176.600 0.081 0.000 0.991 180 E CA 1.060 57.483 56.400 0.039 0.000 0.799 180 E CB -0.215 29.501 29.700 0.026 0.000 0.748 180 E HN 0.575 nan 8.360 nan 0.000 0.449 181 E N 0.282 120.518 120.200 0.060 0.000 2.110 181 E HA -0.176 4.171 4.350 -0.006 0.000 0.193 181 E C 1.834 178.582 176.600 0.247 0.000 0.988 181 E CA 1.011 57.503 56.400 0.152 0.000 0.804 181 E CB -0.165 29.363 29.700 -0.287 0.000 0.745 181 E HN 0.200 nan 8.360 nan 0.000 0.458 182 N N 0.710 119.480 118.700 0.116 0.000 2.069 182 N HA -0.135 4.601 4.740 -0.006 0.000 0.191 182 N C 1.781 177.368 175.510 0.130 0.000 1.031 182 N CA 1.032 54.156 53.050 0.123 0.000 0.852 182 N CB -0.065 38.461 38.487 0.065 0.000 1.018 182 N HN 0.121 nan 8.380 nan 0.000 0.423 183 I N 0.231 120.864 120.570 0.105 0.000 2.286 183 I HA -0.181 3.986 4.170 -0.006 0.000 0.245 183 I C 2.143 178.323 176.117 0.104 0.000 1.104 183 I CA 0.785 62.139 61.300 0.090 0.000 1.397 183 I CB -0.112 37.928 38.000 0.067 0.000 1.072 183 I HN 0.098 nan 8.210 nan 0.000 0.417 184 R N 0.307 120.882 120.500 0.125 0.000 2.083 184 R HA -0.217 4.120 4.340 -0.006 0.000 0.237 184 R C 2.287 178.629 176.300 0.071 0.000 1.137 184 R CA 1.493 57.652 56.100 0.099 0.000 0.951 184 R CB -0.597 29.779 30.300 0.127 0.000 0.851 184 R HN 0.213 nan 8.270 nan 0.000 0.434 185 L N 0.359 121.653 121.223 0.120 0.000 2.046 185 L HA -0.042 4.295 4.340 -0.006 0.000 0.208 185 L C 2.103 179.036 176.870 0.105 0.000 1.077 185 L CA 2.225 57.114 54.840 0.081 0.000 0.747 185 L CB -0.991 41.183 42.059 0.192 0.000 0.896 185 L HN 0.207 nan 8.230 nan 0.000 0.432 186 G N -1.424 107.446 108.800 0.117 0.000 2.402 186 G HA2 -0.139 3.817 3.960 -0.006 0.000 0.216 186 G HA3 -0.139 3.817 3.960 -0.006 0.000 0.216 186 G C 1.427 176.392 174.900 0.108 0.000 1.162 186 G CA 1.025 46.190 45.100 0.108 0.000 0.777 186 G HN 0.331 nan 8.290 nan 0.000 0.539 187 V N -0.021 119.960 119.914 0.112 0.000 2.426 187 V HA -0.037 4.079 4.120 -0.006 0.000 0.242 187 V C 2.859 179.092 176.094 0.231 0.000 1.036 187 V CA 1.156 63.541 62.300 0.142 0.000 1.044 187 V CB 0.195 32.104 31.823 0.143 0.000 0.688 187 V HN 0.225 nan 8.190 nan 0.000 0.462 188 V N 0.503 120.529 119.914 0.188 0.000 2.283 188 V HA -0.151 3.966 4.120 -0.006 0.000 0.239 188 V C 2.115 178.277 176.094 0.113 0.000 1.035 188 V CA 2.041 64.454 62.300 0.188 0.000 1.018 188 V CB -0.936 30.848 31.823 -0.066 0.000 0.658 188 V HN 0.522 nan 8.190 nan 0.000 0.459 189 N N 0.897 119.576 118.700 -0.035 0.000 2.104 189 N HA -0.162 4.575 4.740 -0.006 0.000 0.190 189 N C 1.896 177.328 175.510 -0.131 0.000 1.024 189 N CA 1.595 54.532 53.050 -0.188 0.000 0.853 189 N CB -0.369 38.003 38.487 -0.192 0.000 1.008 189 N HN 0.555 nan 8.380 nan 0.000 0.424 190 G N 0.767 109.627 108.800 0.099 0.000 2.440 190 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.218 190 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.218 190 G C 1.737 176.724 174.900 0.146 0.000 1.154 190 G CA 0.769 45.995 45.100 0.210 0.000 0.767 190 G HN 0.226 nan 8.290 nan 0.000 0.552 191 S N -0.138 115.626 115.700 0.105 0.000 2.383 191 S HA -0.083 4.384 4.470 -0.006 0.000 0.227 191 S C 2.521 177.144 174.600 0.038 0.000 1.026 191 S CA 1.025 59.240 58.200 0.025 0.000 0.981 191 S CB -0.180 62.940 63.200 -0.132 0.000 0.818 191 S HN 0.189 nan 8.310 nan 0.000 0.472 192 V N 0.722 120.675 119.914 0.064 0.000 2.332 192 V HA -0.198 3.918 4.120 -0.006 0.000 0.248 192 V C 1.971 178.060 176.094 -0.008 0.000 1.055 192 V CA 1.658 63.953 62.300 -0.007 0.000 1.038 192 V CB -0.870 30.886 31.823 -0.112 0.000 0.651 192 V HN 0.459 nan 8.190 nan 0.000 0.450 193 Y N 0.664 120.988 120.300 0.039 0.000 2.224 193 Y HA -0.127 4.419 4.550 -0.007 0.000 0.289 193 Y C 2.506 178.414 175.900 0.013 0.000 1.146 193 Y CA 0.868 58.981 58.100 0.022 0.000 1.182 193 Y CB -1.195 37.276 38.460 0.018 0.000 0.983 193 Y HN 0.192 nan 8.280 nan 0.000 0.524 194 A N 0.119 123.040 122.820 0.168 0.000 1.883 194 A HA -0.169 4.148 4.320 -0.006 0.000 0.217 194 A C 2.309 179.925 177.584 0.054 0.000 1.186 194 A CA 1.721 53.807 52.037 0.082 0.000 0.624 194 A CB -1.133 17.890 19.000 0.038 0.000 0.822 194 A HN 0.453 nan 8.150 nan 0.000 0.444 195 L N -0.824 120.423 121.223 0.041 0.000 2.046 195 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 195 L C 2.613 179.508 176.870 0.042 0.000 1.077 195 L CA 1.710 56.564 54.840 0.024 0.000 0.747 195 L CB -0.618 41.449 42.059 0.013 0.000 0.896 195 L HN 0.466 nan 8.230 nan 0.000 0.432 196 E N -0.087 120.154 120.200 0.069 0.000 2.110 196 E HA -0.177 4.169 4.350 -0.006 0.000 0.193 196 E C 2.205 178.845 176.600 0.068 0.000 0.988 196 E CA 1.025 57.472 56.400 0.077 0.000 0.804 196 E CB -0.260 29.512 29.700 0.121 0.000 0.745 196 E HN 0.576 nan 8.360 nan 0.000 0.458 197 G N 1.005 109.848 108.800 0.071 0.000 2.394 197 G HA2 -0.198 3.759 3.960 -0.006 0.000 0.215 197 G HA3 -0.198 3.759 3.960 -0.006 0.000 0.215 197 G C 1.583 176.503 174.900 0.034 0.000 1.165 197 G CA 0.345 45.473 45.100 0.048 0.000 0.784 197 G HN 0.100 nan 8.290 nan 0.000 0.535 198 I N 0.452 121.039 120.570 0.029 0.000 2.202 198 I HA -0.102 4.064 4.170 -0.006 0.000 0.242 198 I C 2.635 178.763 176.117 0.019 0.000 1.091 198 I CA 0.779 62.090 61.300 0.018 0.000 1.368 198 I CB -0.155 37.849 38.000 0.007 0.000 1.058 198 I HN 0.126 nan 8.210 nan 0.000 0.410 199 I N 0.608 121.189 120.570 0.019 0.000 2.226 199 I HA -0.220 3.947 4.170 -0.006 0.000 0.245 199 I C 2.656 178.791 176.117 0.030 0.000 1.100 199 I CA 1.647 62.957 61.300 0.018 0.000 1.374 199 I CB -0.849 37.162 38.000 0.019 0.000 1.057 199 I HN 0.270 nan 8.210 nan 0.000 0.413 200 G N 0.574 109.395 108.800 0.035 0.000 2.418 200 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.217 200 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.217 200 G C 1.817 176.739 174.900 0.036 0.000 1.158 200 G CA 0.502 45.623 45.100 0.035 0.000 0.771 200 G HN 0.302 nan 8.290 nan 0.000 0.545 201 R N -0.319 120.202 120.500 0.036 0.000 2.115 201 R HA 0.161 4.498 4.340 -0.006 0.000 0.226 201 R C 2.557 178.896 176.300 0.065 0.000 1.100 201 R CA 0.636 56.758 56.100 0.038 0.000 0.980 201 R CB -0.293 30.024 30.300 0.029 0.000 0.875 201 R HN 0.372 nan 8.270 nan 0.000 0.445 202 I N 1.147 121.766 120.570 0.081 0.000 2.179 202 I HA -0.308 3.858 4.170 -0.006 0.000 0.242 202 I C 2.046 178.276 176.117 0.187 0.000 1.088 202 I CA 1.512 62.904 61.300 0.154 0.000 1.357 202 I CB -0.184 37.855 38.000 0.064 0.000 1.051 202 I HN 0.097 nan 8.210 nan 0.000 0.409 203 K N 0.530 120.992 120.400 0.102 0.000 2.147 203 K HA -0.201 4.115 4.320 -0.006 0.000 0.205 203 K C 1.932 178.572 176.600 0.067 0.000 1.049 203 K CA 1.336 57.676 56.287 0.088 0.000 0.936 203 K CB -0.158 32.374 32.500 0.054 0.000 0.722 203 K HN 0.406 nan 8.250 nan 0.000 0.446 204 E N 0.243 120.471 120.200 0.046 0.000 2.153 204 E HA -0.149 4.198 4.350 -0.006 0.000 0.194 204 E C 1.883 178.470 176.600 -0.021 0.000 0.988 204 E CA 1.093 57.501 56.400 0.012 0.000 0.811 204 E CB 0.154 29.858 29.700 0.005 0.000 0.746 204 E HN 0.067 nan 8.360 nan 0.000 0.466 205 V N -0.475 119.419 119.914 -0.033 0.000 2.500 205 V HA -0.132 3.985 4.120 -0.006 0.000 0.243 205 V C 1.199 177.099 176.094 -0.323 0.000 1.039 205 V CA 1.294 63.469 62.300 -0.208 0.000 1.053 205 V CB -0.190 31.451 31.823 -0.304 0.000 0.695 205 V HN 0.249 nan 8.190 nan 0.000 0.463 206 Y N 0.230 120.521 120.300 -0.014 0.000 2.444 206 Y HA 0.555 5.102 4.550 -0.006 0.000 0.249 206 Y C 1.329 177.225 175.900 -0.006 0.000 1.134 206 Y CA 0.506 58.598 58.100 -0.013 0.000 1.261 206 Y CB 0.649 39.096 38.460 -0.021 0.000 1.143 206 Y HN 0.337 nan 8.280 nan 0.000 0.523 207 G N 0.536 109.403 108.800 0.111 0.000 2.655 207 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.680 207 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.680 207 G C -1.192 173.752 174.900 0.073 0.000 1.302 207 G CA -0.552 44.592 45.100 0.073 0.000 0.872 207 G HN 0.089 nan 8.290 nan 0.000 0.540 208 D N 0.872 121.304 120.400 0.053 0.000 2.688 208 D HA 0.361 4.998 4.640 -0.006 0.000 0.228 208 D C 1.224 177.553 176.300 0.048 0.000 1.116 208 D CA -0.052 53.975 54.000 0.045 0.000 1.023 208 D CB -0.691 40.129 40.800 0.035 0.000 1.100 208 D HN 0.525 nan 8.370 nan 0.000 0.487 209 L N 2.540 123.792 121.223 0.048 0.000 2.417 209 L HA 0.331 4.667 4.340 -0.006 0.000 0.268 209 L C -1.647 175.248 176.870 0.042 0.000 1.158 209 L CA -1.757 53.111 54.840 0.046 0.000 0.819 209 L CB 0.489 42.559 42.059 0.018 0.000 1.112 209 L HN 0.135 nan 8.230 nan 0.000 0.458 210 P HA 0.067 nan 4.420 nan 0.000 0.268 210 P C -0.730 176.592 177.300 0.036 0.000 1.205 210 P CA -0.142 63.006 63.100 0.080 0.000 0.771 210 P CB 0.995 32.785 31.700 0.151 0.000 0.858 211 V N 3.986 123.924 119.914 0.040 0.000 2.398 211 V HA 0.267 4.384 4.120 -0.006 0.000 0.286 211 V C 0.385 176.510 176.094 0.052 0.000 1.026 211 V CA -0.704 61.608 62.300 0.020 0.000 0.868 211 V CB 1.949 33.802 31.823 0.051 0.000 0.982 211 V HN 0.382 nan 8.190 nan 0.000 0.443 212 V N 7.102 127.008 119.914 -0.012 0.000 2.513 212 V HA 0.682 4.799 4.120 -0.006 0.000 0.299 212 V C -0.902 175.184 176.094 -0.013 0.000 1.035 212 V CA -0.583 61.710 62.300 -0.011 0.000 0.889 212 V CB 1.731 33.521 31.823 -0.055 0.000 0.988 212 V HN 0.724 nan 8.190 nan 0.000 0.440 213 L N 6.189 127.414 121.223 0.004 0.000 2.322 213 L HA 0.886 5.222 4.340 -0.006 0.000 0.281 213 L C -0.160 176.688 176.870 -0.036 0.000 1.014 213 L CA 0.759 55.600 54.840 0.001 0.000 0.815 213 L CB 1.879 43.903 42.059 -0.058 0.000 1.247 213 L HN 0.922 nan 8.230 nan 0.000 0.421 214 T N 2.431 116.959 114.554 -0.044 0.000 2.731 214 T HA 0.847 5.194 4.350 -0.006 0.000 0.300 214 T C -0.796 173.886 174.700 -0.031 0.000 1.283 214 T CA -0.039 61.988 62.100 -0.122 0.000 1.005 214 T CB 1.172 69.962 68.868 -0.130 0.000 1.420 214 T HN 1.457 nan 8.240 nan 0.000 0.503 215 G N -0.631 108.139 108.800 -0.049 0.000 2.617 215 G HA2 0.282 4.238 3.960 -0.006 0.000 0.686 215 G HA3 0.282 4.238 3.960 -0.006 0.000 0.686 215 G C 0.728 175.649 174.900 0.035 0.000 1.214 215 G CA 0.049 45.152 45.100 0.005 0.000 0.796 215 G HN 1.346 nan 8.290 nan 0.000 0.654 216 G N -0.890 107.937 108.800 0.045 0.000 2.470 216 G HA2 0.025 3.982 3.960 -0.006 0.000 0.220 216 G HA3 0.025 3.982 3.960 -0.006 0.000 0.220 216 G C 1.233 176.184 174.900 0.084 0.000 1.121 216 G CA 1.559 46.691 45.100 0.053 0.000 0.766 216 G HN 0.764 nan 8.290 nan 0.000 0.553 217 Q N 0.248 120.128 119.800 0.132 0.000 2.247 217 Q HA 0.096 4.433 4.340 -0.006 0.000 0.204 217 Q C 2.385 178.483 176.000 0.164 0.000 0.872 217 Q CA 0.430 56.336 55.803 0.172 0.000 0.951 217 Q CB 0.580 29.516 28.738 0.329 0.000 1.099 217 Q HN 0.584 nan 8.270 nan 0.000 0.501 218 S N 0.210 116.008 115.700 0.163 0.000 2.414 218 S HA -0.091 4.376 4.470 -0.006 0.000 0.227 218 S C 1.835 176.497 174.600 0.103 0.000 1.022 218 S CA 0.579 58.886 58.200 0.178 0.000 0.958 218 S CB 0.035 63.383 63.200 0.247 0.000 0.797 218 S HN 0.150 nan 8.310 nan 0.000 0.493 219 K N 1.692 122.165 120.400 0.121 0.000 2.097 219 K HA -0.007 4.310 4.320 -0.006 0.000 0.206 219 K C 2.089 178.629 176.600 -0.101 0.000 1.049 219 K CA 1.494 57.791 56.287 0.016 0.000 0.933 219 K CB -0.642 31.912 32.500 0.089 0.000 0.717 219 K HN 0.724 nan 8.250 nan 0.000 0.442 220 I N -1.478 119.031 120.570 -0.102 0.000 2.335 220 I HA -0.179 3.988 4.170 -0.006 0.000 0.251 220 I C 1.524 177.519 176.117 -0.203 0.000 1.129 220 I CA 1.307 62.508 61.300 -0.165 0.000 1.402 220 I CB -0.349 37.518 38.000 -0.222 0.000 1.069 220 I HN -0.049 nan 8.210 nan 0.000 0.424 221 V N -1.176 118.617 119.914 -0.201 0.000 3.427 221 V HA 0.225 4.342 4.120 -0.006 0.000 0.305 221 V C 2.133 178.146 176.094 -0.135 0.000 1.412 221 V CA 0.214 62.408 62.300 -0.177 0.000 1.086 221 V CB -0.587 31.138 31.823 -0.163 0.000 0.964 221 V HN 0.520 nan 8.190 nan 0.000 0.439 222 K N 0.555 120.839 120.400 -0.194 0.000 2.152 222 K HA -0.164 4.153 4.320 -0.006 0.000 0.206 222 K C 1.152 177.700 176.600 -0.085 0.000 1.048 222 K CA 2.200 58.325 56.287 -0.270 0.000 0.933 222 K CB -0.353 31.766 32.500 -0.635 0.000 0.721 222 K HN 0.394 nan 8.250 nan 0.000 0.447 223 D N 0.258 120.599 120.400 -0.097 0.000 2.349 223 D HA 0.027 4.664 4.640 -0.006 0.000 0.224 223 D C 1.358 177.631 176.300 -0.045 0.000 1.029 223 D CA 0.772 54.740 54.000 -0.054 0.000 0.879 223 D CB 0.192 40.945 40.800 -0.079 0.000 0.906 223 D HN 0.407 nan 8.370 nan 0.000 0.528 224 M N -0.442 119.125 119.600 -0.054 0.000 2.461 224 M HA 0.198 4.675 4.480 -0.006 0.000 0.255 224 M C 0.085 176.366 176.300 -0.032 0.000 1.137 224 M CA 0.316 55.575 55.300 -0.068 0.000 1.086 224 M CB 1.052 33.583 32.600 -0.115 0.000 1.356 224 M HN -0.194 nan 8.290 nan 0.000 0.487 225 I N 0.300 120.884 120.570 0.024 0.000 2.406 225 I HA 0.265 4.432 4.170 -0.006 0.000 0.290 225 I C -0.001 176.220 176.117 0.175 0.000 0.999 225 I CA -0.786 60.556 61.300 0.069 0.000 1.124 225 I CB 1.538 39.573 38.000 0.059 0.000 1.289 225 I HN -0.062 nan 8.210 nan 0.000 0.441 226 K N 6.895 127.358 120.400 0.105 0.000 2.416 226 K HA 0.177 4.494 4.320 -0.006 0.000 0.283 226 K C -0.858 175.829 176.600 0.145 0.000 1.037 226 K CA 0.085 56.414 56.287 0.069 0.000 0.995 226 K CB 0.305 32.820 32.500 0.025 0.000 0.938 226 K HN 0.809 nan 8.250 nan 0.000 0.475 227 H N 1.487 120.558 119.070 0.002 0.000 3.037 227 H HA 0.222 4.774 4.556 -0.006 0.000 0.355 227 H C -0.769 174.569 175.328 0.017 0.000 1.263 227 H CA -0.843 55.213 56.048 0.014 0.000 1.129 227 H CB 1.350 31.131 29.762 0.033 0.000 1.861 227 H HN 0.513 nan 8.280 nan 0.000 0.546 228 E N 1.046 121.284 120.200 0.064 0.000 2.389 228 E HA 0.373 4.719 4.350 -0.006 0.000 0.199 228 E C -0.063 176.575 176.600 0.062 0.000 0.978 228 E CA 0.383 56.790 56.400 0.012 0.000 0.912 228 E CB 0.858 30.581 29.700 0.037 0.000 0.907 228 E HN 0.485 nan 8.360 nan 0.000 0.494 229 I N 0.309 120.968 120.570 0.148 0.000 2.569 229 I HA 0.302 4.468 4.170 -0.006 0.000 0.290 229 I C -1.409 174.863 176.117 0.258 0.000 1.088 229 I CA -1.038 60.313 61.300 0.086 0.000 1.047 229 I CB 2.106 39.960 38.000 -0.243 0.000 1.237 229 I HN -0.167 nan 8.210 nan 0.000 0.421 230 F N 6.028 126.034 119.950 0.094 0.000 2.460 230 F HA 0.559 5.083 4.527 -0.005 0.000 0.341 230 F C -0.963 174.846 175.800 0.014 0.000 1.130 230 F CA -0.517 57.499 58.000 0.027 0.000 0.962 230 F CB 1.025 40.067 39.000 0.071 0.000 1.171 230 F HN 0.333 nan 8.300 nan 0.000 0.436 231 D N 5.072 125.167 120.400 -0.509 0.000 2.323 231 D HA 0.151 4.788 4.640 -0.006 0.000 0.242 231 D C 0.294 176.319 176.300 -0.459 0.000 1.347 231 D CA -0.087 53.698 54.000 -0.360 0.000 0.988 231 D CB 0.968 41.730 40.800 -0.064 0.000 1.314 231 D HN 0.735 nan 8.370 nan 0.000 0.564 232 E N 0.972 120.820 120.200 -0.586 0.000 2.338 232 E HA -0.094 4.253 4.350 -0.006 0.000 0.197 232 E C 0.195 176.645 176.600 -0.251 0.000 1.007 232 E CA 0.666 56.817 56.400 -0.416 0.000 0.849 232 E CB 0.451 29.941 29.700 -0.350 0.000 0.774 232 E HN 0.363 nan 8.360 nan 0.000 0.506 233 D N 0.123 120.383 120.400 -0.232 0.000 2.342 233 D HA -0.001 4.636 4.640 -0.006 0.000 0.221 233 D C 1.455 177.614 176.300 -0.235 0.000 1.101 233 D CA -0.035 53.805 54.000 -0.266 0.000 0.837 233 D CB 0.359 40.949 40.800 -0.351 0.000 0.938 233 D HN 0.095 nan 8.370 nan 0.000 0.508 234 L N 0.719 121.864 121.223 -0.131 0.000 2.012 234 L HA -0.174 4.163 4.340 -0.006 0.000 0.210 234 L C 2.053 178.903 176.870 -0.033 0.000 1.073 234 L CA 1.763 56.588 54.840 -0.026 0.000 0.748 234 L CB -0.694 41.377 42.059 0.021 0.000 0.891 234 L HN -0.069 nan 8.230 nan 0.000 0.431 235 T N -0.149 114.365 114.554 -0.066 0.000 2.737 235 T HA -0.119 4.228 4.350 -0.006 0.000 0.265 235 T C 1.977 176.632 174.700 -0.075 0.000 1.038 235 T CA 1.506 63.576 62.100 -0.051 0.000 1.144 235 T CB -0.229 68.603 68.868 -0.061 0.000 0.866 235 T HN 0.159 nan 8.240 nan 0.000 0.434 236 I N 1.475 121.956 120.570 -0.148 0.000 2.286 236 I HA -0.129 4.037 4.170 -0.006 0.000 0.248 236 I C 2.305 178.302 176.117 -0.199 0.000 1.115 236 I CA 1.481 62.675 61.300 -0.176 0.000 1.392 236 I CB -0.839 37.003 38.000 -0.262 0.000 1.065 236 I HN 0.314 nan 8.210 nan 0.000 0.418 237 K N 0.486 120.694 120.400 -0.322 0.000 2.063 237 K HA -0.153 4.164 4.320 -0.006 0.000 0.208 237 K C 2.150 178.812 176.600 0.104 0.000 1.048 237 K CA 1.506 57.692 56.287 -0.169 0.000 0.928 237 K CB -0.522 31.922 32.500 -0.092 0.000 0.713 237 K HN 0.433 nan 8.250 nan 0.000 0.442 238 G N 0.760 109.637 108.800 0.129 0.000 2.422 238 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.218 238 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.218 238 G C 1.553 176.552 174.900 0.165 0.000 1.146 238 G CA 0.681 45.899 45.100 0.197 0.000 0.769 238 G HN 0.095 nan 8.290 nan 0.000 0.547 239 V N -0.046 119.920 119.914 0.087 0.000 2.295 239 V HA -0.215 3.902 4.120 -0.006 0.000 0.246 239 V C 2.267 178.422 176.094 0.103 0.000 1.049 239 V CA 1.882 64.219 62.300 0.062 0.000 1.024 239 V CB -0.775 31.063 31.823 0.026 0.000 0.648 239 V HN 0.514 nan 8.190 nan 0.000 0.447 240 Y N 0.496 120.832 120.300 0.060 0.000 2.097 240 Y HA -0.290 4.256 4.550 -0.006 0.000 0.282 240 Y C 2.789 178.691 175.900 0.004 0.000 1.152 240 Y CA 2.237 60.394 58.100 0.095 0.000 1.136 240 Y CB -0.400 38.128 38.460 0.113 0.000 0.975 240 Y HN 0.333 nan 8.280 nan 0.000 0.498 241 H N -1.100 118.026 119.070 0.093 0.000 2.353 241 H HA -0.191 4.361 4.556 -0.006 0.000 0.300 241 H C 2.173 177.425 175.328 -0.126 0.000 1.090 241 H CA 1.806 57.829 56.048 -0.041 0.000 1.327 241 H CB -1.022 28.811 29.762 0.118 0.000 1.383 241 H HN 0.520 nan 8.280 nan 0.000 0.508 242 F N 0.833 120.755 119.950 -0.047 0.000 2.134 242 F HA -0.222 4.302 4.527 -0.005 0.000 0.299 242 F C 2.344 177.973 175.800 -0.285 0.000 1.097 242 F CA 1.367 59.301 58.000 -0.111 0.000 1.264 242 F CB -0.281 38.677 39.000 -0.070 0.000 1.001 242 F HN 0.077 nan 8.300 nan 0.000 0.479 243 C N -0.993 118.110 119.300 -0.328 0.000 2.507 243 C HA 0.105 4.561 4.460 -0.006 0.000 0.280 243 C C 1.849 176.143 174.990 -1.160 0.000 1.345 243 C CA 0.380 58.900 59.018 -0.830 0.000 1.736 243 C CB -1.150 25.833 27.740 -1.263 0.000 2.060 243 C HN 0.487 nan 8.230 nan 0.000 0.498 244 F N 0.112 119.728 119.950 -0.557 0.000 2.856 244 F HA 0.347 4.871 4.527 -0.006 0.000 0.338 244 F C 1.456 176.852 175.800 -0.673 0.000 1.100 244 F CA -0.094 57.467 58.000 -0.732 0.000 1.150 244 F CB -0.303 37.947 39.000 -1.250 0.000 1.101 244 F HN 0.162 nan 8.300 nan 0.000 0.548 245 G N 0.000 108.534 108.800 -0.443 0.000 5.446 245 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 245 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 245 G CA 0.000 44.984 45.100 -0.193 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925