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_F 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 0.000 176.271 176.300 -0.048 0.000 1.140 -2 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 -2 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 -1 D N 5.266 125.624 120.400 -0.069 0.000 2.485 -1 D HA 0.525 5.166 4.640 0.001 0.000 0.229 -1 D C -2.745 173.456 176.300 -0.165 0.000 1.101 -1 D CA -1.288 52.652 54.000 -0.100 0.000 0.906 -1 D CB 0.441 41.189 40.800 -0.087 0.000 1.019 -1 D HN 0.335 nan 8.370 nan 0.000 0.516 0 P HA 0.266 nan 4.420 nan 0.000 0.287 0 P C -0.345 176.557 177.300 -0.663 0.000 1.281 0 P CA -0.649 62.202 63.100 -0.415 0.000 0.781 0 P CB 0.903 32.325 31.700 -0.464 0.000 0.903 1 M N 4.222 123.521 119.600 -0.502 0.000 2.146 1 M HA 0.349 4.830 4.480 0.001 0.000 0.357 1 M C -1.346 174.653 176.300 -0.502 0.000 1.261 1 M CA 0.002 55.050 55.300 -0.419 0.000 1.106 1 M CB 0.274 32.761 32.600 -0.190 0.000 1.612 1 M HN 0.206 nan 8.290 nan 0.000 0.470 2 Y N 4.554 124.745 120.300 -0.181 0.000 2.377 2 Y HA 0.563 5.113 4.550 0.001 0.000 0.339 2 Y C -0.829 175.029 175.900 -0.070 0.000 1.011 2 Y CA -1.067 56.872 58.100 -0.270 0.000 1.093 2 Y CB 1.380 39.581 38.460 -0.433 0.000 1.201 2 Y HN 0.577 nan 8.280 nan 0.000 0.455 3 L N 4.846 126.142 121.223 0.122 0.000 2.275 3 L HA 0.590 4.930 4.340 0.001 0.000 0.288 3 L C -1.354 175.661 176.870 0.242 0.000 1.046 3 L CA -0.367 54.574 54.840 0.167 0.000 0.805 3 L CB 0.350 42.449 42.059 0.067 0.000 1.193 3 L HN 0.530 nan 8.230 nan 0.000 0.426 4 L N 6.021 127.400 121.223 0.259 0.000 2.341 4 L HA 0.698 5.039 4.340 0.001 0.000 0.278 4 L C -0.909 176.004 176.870 0.072 0.000 1.005 4 L CA -0.884 54.081 54.840 0.208 0.000 0.818 4 L CB 1.912 44.127 42.059 0.259 0.000 1.259 4 L HN 0.279 nan 8.230 nan 0.000 0.418 5 V N 1.002 120.884 119.914 -0.052 0.000 2.540 5 V HA 0.344 4.465 4.120 0.001 0.000 0.302 5 V C -0.999 174.955 176.094 -0.234 0.000 1.035 5 V CA -0.460 61.672 62.300 -0.280 0.000 0.873 5 V CB 2.139 33.781 31.823 -0.301 0.000 0.992 5 V HN 0.699 nan 8.190 nan 0.000 0.428 6 D N 3.754 123.986 120.400 -0.280 0.000 2.464 6 D HA 0.354 4.994 4.640 0.001 0.000 0.243 6 D C -0.639 175.552 176.300 -0.183 0.000 1.104 6 D CA -0.252 53.644 54.000 -0.174 0.000 0.883 6 D CB 1.620 42.346 40.800 -0.122 0.000 1.050 6 D HN 0.251 nan 8.370 nan 0.000 0.524 7 V N 4.132 123.971 119.914 -0.126 0.000 2.356 7 V HA 0.590 4.711 4.120 0.001 0.000 0.258 7 V C 1.297 177.367 176.094 -0.039 0.000 1.065 7 V CA -0.288 61.968 62.300 -0.074 0.000 0.935 7 V CB 0.673 32.492 31.823 -0.008 0.000 1.061 7 V HN 0.576 nan 8.190 nan 0.000 0.484 8 G N 3.065 111.845 108.800 -0.033 0.000 2.511 8 G HA2 0.230 4.190 3.960 0.001 0.000 0.316 8 G HA3 0.230 4.190 3.960 0.001 0.000 0.316 8 G C 0.694 175.572 174.900 -0.037 0.000 1.210 8 G CA -0.556 44.527 45.100 -0.028 0.000 0.969 8 G HN 0.507 nan 8.290 nan 0.000 0.492 9 N N -0.804 117.867 118.700 -0.049 0.000 2.244 9 N HA -0.094 4.646 4.740 0.001 0.000 0.183 9 N C 1.986 177.431 175.510 -0.108 0.000 1.016 9 N CA 1.633 54.645 53.050 -0.063 0.000 0.866 9 N CB 0.180 38.636 38.487 -0.052 0.000 0.980 9 N HN 0.448 nan 8.380 nan 0.000 0.430 10 T N -0.225 114.228 114.554 -0.168 0.000 3.044 10 T HA 0.096 4.446 4.350 0.001 0.000 0.237 10 T C 0.318 174.739 174.700 -0.464 0.000 1.001 10 T CA 0.517 62.394 62.100 -0.372 0.000 1.160 10 T CB 0.263 68.820 68.868 -0.518 0.000 0.889 10 T HN 0.159 nan 8.240 nan 0.000 0.442 11 H N 0.555 119.617 119.070 -0.013 0.000 2.622 11 H HA 0.657 5.214 4.556 0.001 0.000 0.363 11 H C -0.921 174.403 175.328 -0.006 0.000 1.151 11 H CA -0.630 55.418 56.048 0.001 0.000 1.184 11 H CB 1.690 31.451 29.762 -0.002 0.000 1.643 11 H HN 0.038 nan 8.280 nan 0.000 0.531 12 S N 1.542 117.336 115.700 0.156 0.000 2.449 12 S HA 0.343 4.814 4.470 0.001 0.000 0.310 12 S C 0.012 174.603 174.600 -0.015 0.000 1.096 12 S CA -0.716 57.485 58.200 0.002 0.000 1.095 12 S CB 1.388 64.605 63.200 0.028 0.000 1.007 12 S HN 0.253 nan 8.310 nan 0.000 0.474 13 V N 4.361 124.171 119.914 -0.174 0.000 2.439 13 V HA 0.503 4.623 4.120 0.001 0.000 0.282 13 V C -0.930 174.988 176.094 -0.293 0.000 1.039 13 V CA -0.401 61.849 62.300 -0.083 0.000 0.913 13 V CB 0.557 32.349 31.823 -0.052 0.000 0.983 13 V HN 0.769 nan 8.190 nan 0.000 0.460 14 F N 2.750 122.798 119.950 0.164 0.000 2.467 14 F HA 0.645 5.172 4.527 0.001 0.000 0.336 14 F C 0.351 176.354 175.800 0.338 0.000 1.123 14 F CA -0.218 57.907 58.000 0.209 0.000 0.964 14 F CB 2.138 41.241 39.000 0.172 0.000 1.136 14 F HN 0.436 nan 8.300 nan 0.000 0.447 15 S N 4.433 120.379 115.700 0.410 0.000 2.536 15 S HA 0.823 5.294 4.470 0.001 0.000 0.287 15 S C -0.910 173.923 174.600 0.388 0.000 1.101 15 S CA -0.648 57.779 58.200 0.378 0.000 0.950 15 S CB 0.947 64.298 63.200 0.251 0.000 1.056 15 S HN 0.558 nan 8.310 nan 0.000 0.481 16 I N 1.291 122.084 120.570 0.371 0.000 2.530 16 I HA 0.818 4.988 4.170 0.001 0.000 0.297 16 I C -0.397 175.788 176.117 0.113 0.000 1.011 16 I CA -0.450 61.002 61.300 0.252 0.000 1.107 16 I CB 2.107 40.258 38.000 0.252 0.000 1.285 16 I HN 0.527 nan 8.210 nan 0.000 0.436 17 T N 2.550 117.118 114.554 0.024 0.000 2.916 17 T HA 0.344 4.694 4.350 0.001 0.000 0.305 17 T C 0.297 174.902 174.700 -0.159 0.000 1.119 17 T CA -0.431 61.546 62.100 -0.206 0.000 1.008 17 T CB 2.053 70.580 68.868 -0.568 0.000 1.129 17 T HN 0.835 nan 8.240 nan 0.000 0.480 18 E N 1.271 121.341 120.200 -0.217 0.000 2.250 18 E HA 0.043 4.394 4.350 0.001 0.000 0.192 18 E C 0.280 176.790 176.600 -0.150 0.000 0.986 18 E CA 0.754 57.037 56.400 -0.194 0.000 0.849 18 E CB 0.391 29.994 29.700 -0.162 0.000 0.797 18 E HN 0.762 nan 8.360 nan 0.000 0.482 19 D N -1.728 118.537 120.400 -0.226 0.000 2.516 19 D HA 0.097 4.738 4.640 0.001 0.000 0.241 19 D C 1.153 177.179 176.300 -0.457 0.000 1.246 19 D CA 0.445 54.329 54.000 -0.193 0.000 0.808 19 D CB 0.224 40.922 40.800 -0.170 0.000 1.147 19 D HN 0.114 nan 8.370 nan 0.000 0.527 20 G N 0.889 109.114 108.800 -0.957 0.000 2.160 20 G HA2 -0.331 3.629 3.960 0.001 0.000 0.251 20 G HA3 -0.331 3.629 3.960 0.001 0.000 0.251 20 G C 0.992 175.417 174.900 -0.792 0.000 1.008 20 G CA 0.839 44.992 45.100 -1.578 0.000 0.724 20 G HN 0.329 nan 8.290 nan 0.000 0.514 21 K N -0.581 119.415 120.400 -0.674 0.000 2.312 21 K HA 0.181 4.502 4.320 0.001 0.000 0.206 21 K C 1.376 177.794 176.600 -0.302 0.000 1.121 21 K CA 1.561 57.663 56.287 -0.310 0.000 0.923 21 K CB -0.097 32.288 32.500 -0.193 0.000 1.162 21 K HN 0.727 nan 8.250 nan 0.000 0.478 22 T N -0.712 113.550 114.554 -0.486 0.000 2.855 22 T HA 0.719 5.070 4.350 0.001 0.000 0.281 22 T C -0.464 173.887 174.700 -0.581 0.000 1.007 22 T CA -0.670 61.240 62.100 -0.316 0.000 1.009 22 T CB 1.098 69.868 68.868 -0.165 0.000 0.983 22 T HN -0.130 nan 8.240 nan 0.000 0.455 23 F N 0.526 120.418 119.950 -0.096 0.000 2.547 23 F HA 0.570 5.098 4.527 0.001 0.000 0.316 23 F C 0.527 176.247 175.800 -0.133 0.000 1.121 23 F CA -1.124 56.819 58.000 -0.094 0.000 0.911 23 F CB 2.340 41.290 39.000 -0.084 0.000 1.179 23 F HN 0.414 nan 8.300 nan 0.000 0.443 24 R N 2.733 123.227 120.500 -0.010 0.000 2.407 24 R HA 0.747 5.088 4.340 0.001 0.000 0.303 24 R C -0.510 175.552 176.300 -0.396 0.000 0.981 24 R CA -0.986 54.956 56.100 -0.263 0.000 0.905 24 R CB 1.931 32.059 30.300 -0.287 0.000 1.099 24 R HN 0.757 nan 8.270 nan 0.000 0.459 25 R N 1.692 121.795 120.500 -0.663 0.000 2.771 25 R HA 0.506 4.846 4.340 0.001 0.000 0.274 25 R C -1.297 174.610 176.300 -0.656 0.000 0.987 25 R CA -0.875 54.961 56.100 -0.439 0.000 0.908 25 R CB 1.867 32.082 30.300 -0.142 0.000 1.213 25 R HN 0.473 nan 8.270 nan 0.000 0.468 26 W N 0.959 122.312 121.300 0.089 0.000 3.029 26 W HA 0.549 5.209 4.660 0.001 0.000 0.339 26 W C -0.494 176.089 176.519 0.107 0.000 1.198 26 W CA -0.993 56.397 57.345 0.075 0.000 1.148 26 W CB 2.482 31.983 29.460 0.069 0.000 1.451 26 W HN 0.484 nan 8.180 nan 0.000 0.564 27 R N 1.625 122.302 120.500 0.295 0.000 2.574 27 R HA 0.665 5.006 4.340 0.001 0.000 0.288 27 R C -1.450 174.950 176.300 0.167 0.000 1.004 27 R CA -0.426 55.787 56.100 0.188 0.000 0.895 27 R CB 1.730 32.036 30.300 0.009 0.000 1.191 27 R HN 0.534 nan 8.270 nan 0.000 0.444 28 L N 1.654 123.018 121.223 0.236 0.000 2.301 28 L HA 0.516 4.856 4.340 0.001 0.000 0.264 28 L C 0.118 177.134 176.870 0.242 0.000 1.016 28 L CA -1.130 53.819 54.840 0.182 0.000 0.821 28 L CB 2.198 44.373 42.059 0.194 0.000 1.346 28 L HN 0.736 nan 8.230 nan 0.000 0.429 29 S N -1.354 114.465 115.700 0.197 0.000 2.564 29 S HA 0.111 4.581 4.470 0.001 0.000 0.278 29 S C 0.735 175.416 174.600 0.136 0.000 1.333 29 S CA -0.413 57.902 58.200 0.193 0.000 1.048 29 S CB 1.291 64.550 63.200 0.098 0.000 0.900 29 S HN 0.645 nan 8.310 nan 0.000 0.505 30 T N 3.044 117.642 114.554 0.073 0.000 2.777 30 T HA 0.285 4.636 4.350 0.001 0.000 0.266 30 T C 1.313 176.038 174.700 0.043 0.000 1.040 30 T CA 1.119 63.254 62.100 0.059 0.000 1.141 30 T CB -1.315 67.558 68.868 0.007 0.000 0.868 30 T HN 1.496 nan 8.240 nan 0.000 0.444 31 G N 0.546 109.350 108.800 0.006 0.000 2.641 31 G HA2 -0.159 3.802 3.960 0.001 0.000 0.254 31 G HA3 -0.159 3.802 3.960 0.001 0.000 0.254 31 G C -0.595 174.280 174.900 -0.042 0.000 1.315 31 G CA -0.353 44.748 45.100 0.002 0.000 0.907 31 G HN 0.703 nan 8.290 nan 0.000 0.572 32 V N -0.781 119.101 119.914 -0.054 0.000 2.808 32 V HA 0.646 4.767 4.120 0.001 0.000 0.308 32 V C 0.663 176.705 176.094 -0.087 0.000 1.099 32 V CA 0.542 62.715 62.300 -0.212 0.000 0.920 32 V CB 1.450 33.045 31.823 -0.381 0.000 1.014 32 V HN 1.533 nan 8.190 nan 0.000 0.425 33 F N 0.223 120.198 119.950 0.041 0.000 2.953 33 F HA -0.233 4.295 4.527 0.002 0.000 0.292 33 F C 1.281 177.108 175.800 0.046 0.000 0.747 33 F CA 0.373 58.398 58.000 0.041 0.000 1.222 33 F CB -0.802 38.219 39.000 0.035 0.000 1.457 33 F HN 0.610 nan 8.300 nan 0.000 0.383 34 Q N 1.113 121.017 119.800 0.174 0.000 2.386 34 Q HA 0.180 4.521 4.340 0.001 0.000 0.282 34 Q C 0.854 176.928 176.000 0.124 0.000 1.050 34 Q CA 1.353 57.232 55.803 0.127 0.000 0.918 34 Q CB 1.123 29.918 28.738 0.094 0.000 1.266 34 Q HN 0.399 nan 8.270 nan 0.000 0.423 35 T N -2.526 112.082 114.554 0.091 0.000 2.949 35 T HA 0.177 4.527 4.350 0.001 0.000 0.287 35 T C 1.156 175.925 174.700 0.116 0.000 1.034 35 T CA -0.791 61.373 62.100 0.107 0.000 1.018 35 T CB 1.232 70.156 68.868 0.093 0.000 1.135 35 T HN 0.637 nan 8.240 nan 0.000 0.532 36 E N 0.877 121.191 120.200 0.190 0.000 2.110 36 E HA -0.205 4.146 4.350 0.001 0.000 0.193 36 E C 0.789 177.605 176.600 0.360 0.000 0.988 36 E CA 1.503 58.100 56.400 0.328 0.000 0.804 36 E CB -0.539 29.405 29.700 0.407 0.000 0.745 36 E HN 0.697 nan 8.360 nan 0.000 0.458 37 D N 1.238 121.795 120.400 0.262 0.000 2.149 37 D HA -0.108 4.532 4.640 0.001 0.000 0.201 37 D C 1.888 178.231 176.300 0.072 0.000 0.972 37 D CA 0.935 55.074 54.000 0.231 0.000 0.835 37 D CB -0.190 40.711 40.800 0.168 0.000 0.966 37 D HN 0.397 nan 8.370 nan 0.000 0.476 38 E N 0.036 120.216 120.200 -0.033 0.000 2.077 38 E HA -0.158 4.192 4.350 0.001 0.000 0.193 38 E C 2.030 178.324 176.600 -0.509 0.000 0.989 38 E CA 0.371 56.610 56.400 -0.268 0.000 0.800 38 E CB 0.017 29.598 29.700 -0.199 0.000 0.746 38 E HN 0.025 nan 8.360 nan 0.000 0.452 39 L N 0.218 121.270 121.223 -0.284 0.000 2.017 39 L HA -0.135 4.205 4.340 0.001 0.000 0.208 39 L C 2.036 178.699 176.870 -0.345 0.000 1.073 39 L CA 1.681 56.291 54.840 -0.384 0.000 0.745 39 L CB -0.776 41.001 42.059 -0.470 0.000 0.894 39 L HN 0.207 nan 8.230 nan 0.000 0.432 40 F N -0.610 119.185 119.950 -0.258 0.000 2.126 40 F HA -0.239 4.289 4.527 0.001 0.000 0.299 40 F C 2.797 178.468 175.800 -0.214 0.000 1.096 40 F CA 1.835 59.699 58.000 -0.227 0.000 1.255 40 F CB -0.633 37.927 39.000 -0.734 0.000 0.997 40 F HN 0.206 nan 8.300 nan 0.000 0.479 41 S N -0.736 114.868 115.700 -0.161 0.000 2.368 41 S HA -0.237 4.234 4.470 0.001 0.000 0.225 41 S C 2.095 176.610 174.600 -0.142 0.000 1.030 41 S CA 1.603 59.698 58.200 -0.174 0.000 0.999 41 S CB -0.583 62.557 63.200 -0.099 0.000 0.844 41 S HN 0.564 nan 8.310 nan 0.000 0.459 42 H N 1.069 120.017 119.070 -0.203 0.000 2.389 42 H HA 0.111 4.667 4.556 0.001 0.000 0.299 42 H C 2.026 177.161 175.328 -0.323 0.000 1.081 42 H CA 1.223 57.139 56.048 -0.221 0.000 1.345 42 H CB -0.631 29.007 29.762 -0.207 0.000 1.393 42 H HN 0.368 nan 8.280 nan 0.000 0.520 43 L N -0.445 120.587 121.223 -0.318 0.000 2.313 43 L HA -0.087 4.253 4.340 0.001 0.000 0.214 43 L C 2.412 178.993 176.870 -0.482 0.000 1.119 43 L CA 0.549 55.106 54.840 -0.472 0.000 0.809 43 L CB -0.324 41.426 42.059 -0.516 0.000 0.933 43 L HN 0.262 nan 8.230 nan 0.000 0.449 44 H N 1.393 120.103 119.070 -0.600 0.000 2.265 44 H HA -0.140 4.417 4.556 0.001 0.000 0.295 44 H C -0.653 174.456 175.328 -0.365 0.000 1.084 44 H CA 2.335 58.024 56.048 -0.598 0.000 1.261 44 H CB -0.705 28.667 29.762 -0.651 0.000 1.360 44 H HN 0.116 nan 8.280 nan 0.000 0.487 45 P HA -0.049 nan 4.420 nan 0.000 0.236 45 P C 1.107 178.271 177.300 -0.227 0.000 1.177 45 P CA 0.941 63.943 63.100 -0.162 0.000 0.773 45 P CB 0.231 31.894 31.700 -0.063 0.000 0.878 46 L N -1.116 119.879 121.223 -0.380 0.000 2.130 46 L HA 0.030 4.371 4.340 0.001 0.000 0.200 46 L C 2.674 179.130 176.870 -0.690 0.000 1.075 46 L CA 0.867 55.365 54.840 -0.570 0.000 0.768 46 L CB -0.924 40.552 42.059 -0.972 0.000 0.933 46 L HN -0.151 nan 8.230 nan 0.000 0.451 47 L N -0.461 120.295 121.223 -0.778 0.000 2.109 47 L HA 0.015 4.356 4.340 0.001 0.000 0.207 47 L C 1.781 178.483 176.870 -0.281 0.000 1.086 47 L CA 0.794 55.296 54.840 -0.563 0.000 0.760 47 L CB -1.138 40.651 42.059 -0.450 0.000 0.910 47 L HN 0.518 nan 8.230 nan 0.000 0.437 48 G N 0.851 109.449 108.800 -0.338 0.000 2.622 48 G HA2 -0.409 3.552 3.960 0.001 0.000 0.307 48 G HA3 -0.409 3.552 3.960 0.001 0.000 0.307 48 G C 0.554 175.333 174.900 -0.202 0.000 1.226 48 G CA 0.553 45.489 45.100 -0.274 0.000 0.997 48 G HN 0.285 nan 8.290 nan 0.000 0.551 49 D N 0.994 121.332 120.400 -0.104 0.000 2.182 49 D HA 0.042 4.683 4.640 0.001 0.000 0.201 49 D C 2.775 179.059 176.300 -0.026 0.000 0.986 49 D CA 2.013 55.981 54.000 -0.053 0.000 0.847 49 D CB -0.773 40.012 40.800 -0.025 0.000 0.942 49 D HN 0.798 nan 8.370 nan 0.000 0.467 50 A N 0.711 123.518 122.820 -0.021 0.000 2.024 50 A HA -0.210 4.111 4.320 0.001 0.000 0.220 50 A C 2.136 179.741 177.584 0.036 0.000 1.164 50 A CA 1.540 53.583 52.037 0.011 0.000 0.643 50 A CB -0.544 18.480 19.000 0.040 0.000 0.806 50 A HN 0.169 nan 8.150 nan 0.000 0.451 51 M N 0.178 119.792 119.600 0.022 0.000 2.089 51 M HA -0.206 4.275 4.480 0.001 0.000 0.257 51 M C 1.914 178.364 176.300 0.251 0.000 1.071 51 M CA 1.844 57.232 55.300 0.147 0.000 1.096 51 M CB -0.327 32.300 32.600 0.044 0.000 1.330 51 M HN 0.401 nan 8.290 nan 0.000 0.403 52 R N -0.386 120.192 120.500 0.129 0.000 2.316 52 R HA -0.034 4.307 4.340 0.001 0.000 0.202 52 R C 0.820 177.188 176.300 0.115 0.000 1.029 52 R CA 0.627 56.800 56.100 0.121 0.000 1.018 52 R CB -0.198 30.142 30.300 0.067 0.000 0.888 52 R HN 0.423 nan 8.270 nan 0.000 0.471 53 E N 0.348 120.604 120.200 0.093 0.000 2.498 53 E HA 0.106 4.457 4.350 0.001 0.000 0.203 53 E C 0.275 176.882 176.600 0.013 0.000 1.013 53 E CA -0.115 56.308 56.400 0.038 0.000 0.927 53 E CB 0.418 30.116 29.700 -0.004 0.000 1.012 53 E HN 0.085 nan 8.360 nan 0.000 0.482 54 I N 2.011 122.621 120.570 0.066 0.000 2.668 54 I HA -0.079 4.091 4.170 0.001 0.000 0.285 54 I C 1.334 177.427 176.117 -0.041 0.000 1.168 54 I CA 0.421 61.693 61.300 -0.047 0.000 1.424 54 I CB 0.350 38.209 38.000 -0.234 0.000 1.377 54 I HN -0.203 nan 8.210 nan 0.000 0.560 55 K N 4.120 124.438 120.400 -0.136 0.000 2.380 55 K HA 0.338 4.659 4.320 0.001 0.000 0.198 55 K C 0.633 177.226 176.600 -0.011 0.000 1.070 55 K CA 0.141 56.366 56.287 -0.103 0.000 1.040 55 K CB 1.187 33.544 32.500 -0.239 0.000 0.903 55 K HN 0.794 nan 8.250 nan 0.000 0.549 56 G N 0.564 109.362 108.800 -0.004 0.000 2.673 56 G HA2 0.599 4.559 3.960 0.001 0.000 0.292 56 G HA3 0.599 4.559 3.960 0.001 0.000 0.292 56 G C -1.585 173.400 174.900 0.142 0.000 1.450 56 G CA -0.683 44.495 45.100 0.130 0.000 0.837 56 G HN -0.018 nan 8.290 nan 0.000 0.505 57 I N 1.039 121.785 120.570 0.294 0.000 2.468 57 I HA 0.554 4.724 4.170 0.001 0.000 0.285 57 I C 0.427 176.672 176.117 0.213 0.000 1.039 57 I CA -0.699 60.722 61.300 0.202 0.000 1.074 57 I CB 2.329 40.348 38.000 0.032 0.000 1.228 57 I HN 0.658 nan 8.210 nan 0.000 0.436 58 G N 5.235 114.178 108.800 0.238 0.000 2.416 58 G HA2 0.733 4.693 3.960 0.001 0.000 0.329 58 G HA3 0.733 4.693 3.960 0.001 0.000 0.329 58 G C -1.184 173.643 174.900 -0.121 0.000 1.173 58 G CA -0.493 44.581 45.100 -0.045 0.000 0.929 58 G HN 0.314 nan 8.290 nan 0.000 0.475 59 V N 0.622 120.371 119.914 -0.274 0.000 2.623 59 V HA 0.722 4.842 4.120 0.001 0.000 0.304 59 V C 0.030 176.041 176.094 -0.139 0.000 1.054 59 V CA -0.939 61.197 62.300 -0.274 0.000 0.882 59 V CB 1.566 33.027 31.823 -0.604 0.000 1.002 59 V HN 1.166 nan 8.190 nan 0.000 0.424 60 A N 2.928 125.695 122.820 -0.088 0.000 2.288 60 A HA 0.870 5.190 4.320 0.001 0.000 0.320 60 A C -0.139 177.448 177.584 0.005 0.000 1.217 60 A CA -0.410 51.596 52.037 -0.051 0.000 0.840 60 A CB 1.405 20.349 19.000 -0.093 0.000 1.179 60 A HN 0.897 nan 8.150 nan 0.000 0.504 61 S N 1.366 117.112 115.700 0.077 0.000 2.538 61 S HA 0.499 4.970 4.470 0.001 0.000 0.288 61 S C 0.041 174.649 174.600 0.012 0.000 1.108 61 S CA 0.034 58.282 58.200 0.079 0.000 0.971 61 S CB 1.503 64.836 63.200 0.221 0.000 1.041 61 S HN 1.705 nan 8.310 nan 0.000 0.483 62 V N 2.329 122.235 119.914 -0.012 0.000 3.176 62 V HA 0.541 4.662 4.120 0.001 0.000 0.332 62 V C -0.579 175.497 176.094 -0.031 0.000 1.414 62 V CA -0.228 62.052 62.300 -0.034 0.000 1.133 62 V CB 0.505 32.302 31.823 -0.043 0.000 1.088 62 V HN 0.512 nan 8.190 nan 0.000 0.473 63 V N 1.462 121.366 119.914 -0.016 0.000 2.320 63 V HA 0.384 4.504 4.120 0.001 0.000 0.268 63 V C -1.571 174.513 176.094 -0.017 0.000 1.021 63 V CA -1.033 61.255 62.300 -0.020 0.000 0.813 63 V CB 1.157 32.971 31.823 -0.014 0.000 1.054 63 V HN 0.211 nan 8.190 nan 0.000 0.444 64 P HA -0.167 nan 4.420 nan 0.000 0.216 64 P C 1.926 179.200 177.300 -0.044 0.000 1.150 64 P CA 1.875 64.935 63.100 -0.067 0.000 0.843 64 P CB 0.077 31.729 31.700 -0.081 0.000 0.787 65 T N -3.513 111.025 114.554 -0.026 0.000 2.929 65 T HA -0.170 4.181 4.350 0.001 0.000 0.271 65 T C 1.716 176.431 174.700 0.026 0.000 1.085 65 T CA 1.003 63.100 62.100 -0.006 0.000 1.125 65 T CB -0.731 68.125 68.868 -0.020 0.000 0.874 65 T HN 0.080 nan 8.240 nan 0.000 0.494 66 Q N 0.758 120.580 119.800 0.037 0.000 2.432 66 Q HA 0.116 4.456 4.340 0.001 0.000 0.205 66 Q C 1.765 177.855 176.000 0.151 0.000 0.945 66 Q CA 0.390 56.245 55.803 0.088 0.000 0.924 66 Q CB -0.269 28.521 28.738 0.086 0.000 1.016 66 Q HN 0.574 nan 8.270 nan 0.000 0.503 67 N N 0.338 119.107 118.700 0.115 0.000 2.166 67 N HA -0.121 4.620 4.740 0.001 0.000 0.186 67 N C 1.883 177.538 175.510 0.242 0.000 1.019 67 N CA 1.957 55.117 53.050 0.184 0.000 0.856 67 N CB -0.557 37.803 38.487 -0.211 0.000 0.993 67 N HN 0.406 nan 8.380 nan 0.000 0.426 68 T N -1.430 113.204 114.554 0.133 0.000 2.788 68 T HA -0.057 4.294 4.350 0.001 0.000 0.268 68 T C 2.078 176.901 174.700 0.205 0.000 1.044 68 T CA 1.122 63.312 62.100 0.150 0.000 1.139 68 T CB -0.780 68.145 68.868 0.094 0.000 0.867 68 T HN -0.062 nan 8.240 nan 0.000 0.454 69 V N 1.959 121.994 119.914 0.202 0.000 2.295 69 V HA -0.106 4.015 4.120 0.001 0.000 0.246 69 V C 2.790 179.062 176.094 0.296 0.000 1.049 69 V CA 1.273 63.704 62.300 0.218 0.000 1.024 69 V CB -0.690 31.238 31.823 0.175 0.000 0.648 69 V HN 0.431 nan 8.190 nan 0.000 0.447 70 I N 0.072 120.837 120.570 0.325 0.000 2.226 70 I HA -0.197 3.974 4.170 0.001 0.000 0.245 70 I C 2.551 178.922 176.117 0.423 0.000 1.100 70 I CA 1.534 63.063 61.300 0.382 0.000 1.374 70 I CB -1.290 36.913 38.000 0.338 0.000 1.057 70 I HN 0.470 nan 8.210 nan 0.000 0.413 71 E N 0.670 121.126 120.200 0.427 0.000 2.058 71 E HA -0.228 4.122 4.350 0.001 0.000 0.194 71 E C 2.370 179.139 176.600 0.283 0.000 0.997 71 E CA 1.261 57.883 56.400 0.370 0.000 0.801 71 E CB -0.122 29.790 29.700 0.353 0.000 0.746 71 E HN 0.476 nan 8.360 nan 0.000 0.450 72 R N -0.176 120.485 120.500 0.269 0.000 2.092 72 R HA -0.111 4.230 4.340 0.001 0.000 0.231 72 R C 2.319 178.775 176.300 0.260 0.000 1.119 72 R CA 1.068 57.294 56.100 0.210 0.000 0.970 72 R CB -0.377 30.031 30.300 0.180 0.000 0.864 72 R HN 0.182 nan 8.270 nan 0.000 0.440 73 F N 2.002 122.090 119.950 0.229 0.000 2.102 73 F HA -0.262 4.265 4.527 0.001 0.000 0.298 73 F C 2.538 178.571 175.800 0.390 0.000 1.105 73 F CA 1.852 60.056 58.000 0.340 0.000 1.239 73 F CB -0.514 38.675 39.000 0.315 0.000 0.991 73 F HN -0.016 nan 8.300 nan 0.000 0.474 74 S N -0.158 115.686 115.700 0.241 0.000 2.368 74 S HA -0.232 4.239 4.470 0.001 0.000 0.225 74 S C 1.960 176.613 174.600 0.088 0.000 1.030 74 S CA 1.170 59.462 58.200 0.153 0.000 0.999 74 S CB -0.761 62.546 63.200 0.178 0.000 0.844 74 S HN 0.517 nan 8.310 nan 0.000 0.459 75 Q N 1.524 121.361 119.800 0.061 0.000 2.016 75 Q HA -0.008 4.333 4.340 0.001 0.000 0.200 75 Q C 2.300 178.173 176.000 -0.211 0.000 0.978 75 Q CA 1.752 57.548 55.803 -0.012 0.000 0.833 75 Q CB -0.544 28.217 28.738 0.039 0.000 0.895 75 Q HN 0.774 nan 8.270 nan 0.000 0.427 76 K N -0.447 119.799 120.400 -0.257 0.000 2.026 76 K HA -0.157 4.163 4.320 0.001 0.000 0.208 76 K C 1.665 177.734 176.600 -0.886 0.000 1.048 76 K CA 1.332 57.299 56.287 -0.533 0.000 0.929 76 K CB -0.044 32.105 32.500 -0.585 0.000 0.713 76 K HN 0.117 nan 8.250 nan 0.000 0.439 77 Y N -1.695 118.208 120.300 -0.663 0.000 2.509 77 Y HA 0.124 4.674 4.550 0.001 0.000 0.270 77 Y C 0.897 176.016 175.900 -1.300 0.000 1.103 77 Y CA 0.320 57.805 58.100 -1.025 0.000 1.278 77 Y CB 0.590 38.342 38.460 -1.181 0.000 1.087 77 Y HN 0.015 nan 8.280 nan 0.000 0.542 78 F N -2.883 116.815 119.950 -0.421 0.000 2.831 78 F HA 0.234 4.761 4.527 0.001 0.000 0.334 78 F C 0.219 175.910 175.800 -0.182 0.000 1.071 78 F CA -0.305 57.546 58.000 -0.248 0.000 1.172 78 F CB 0.124 39.045 39.000 -0.133 0.000 1.054 78 F HN -0.021 nan 8.300 nan 0.000 0.572 79 H N 0.224 119.336 119.070 0.069 0.000 2.791 79 H HA -0.138 4.419 4.556 0.001 0.000 0.302 79 H C -0.100 175.280 175.328 0.087 0.000 1.198 79 H CA 0.753 56.828 56.048 0.045 0.000 1.145 79 H CB -2.120 27.650 29.762 0.013 0.000 1.385 79 H HN 0.280 nan 8.280 nan 0.000 0.409 80 I N 0.517 121.184 120.570 0.161 0.000 2.569 80 I HA 0.224 4.395 4.170 0.001 0.000 0.296 80 I C 0.370 176.563 176.117 0.126 0.000 1.028 80 I CA -0.527 60.861 61.300 0.147 0.000 1.082 80 I CB 2.175 40.258 38.000 0.138 0.000 1.264 80 I HN -0.038 nan 8.210 nan 0.000 0.429 81 S N 6.425 122.198 115.700 0.122 0.000 2.475 81 S HA 0.397 4.867 4.470 0.001 0.000 0.281 81 S C -2.299 172.348 174.600 0.078 0.000 1.198 81 S CA -1.074 57.202 58.200 0.127 0.000 1.063 81 S CB 0.827 64.110 63.200 0.139 0.000 0.972 81 S HN 0.322 nan 8.310 nan 0.000 0.486 82 P HA 0.267 nan 4.420 nan 0.000 0.272 82 P C -0.724 176.391 177.300 -0.307 0.000 1.223 82 P CA -0.308 62.660 63.100 -0.220 0.000 0.784 82 P CB 0.387 31.766 31.700 -0.535 0.000 0.923 83 I N 1.297 121.678 120.570 -0.314 0.000 2.353 83 I HA 0.274 4.445 4.170 0.001 0.000 0.293 83 I C -0.286 175.633 176.117 -0.330 0.000 0.992 83 I CA -0.465 60.706 61.300 -0.215 0.000 1.268 83 I CB 0.709 38.577 38.000 -0.220 0.000 1.387 83 I HN 0.257 nan 8.210 nan 0.000 0.478 84 W N 5.474 126.792 121.300 0.031 0.000 2.376 84 W HA 0.479 5.139 4.660 0.001 0.000 0.312 84 W C -0.395 176.034 176.519 -0.149 0.000 1.060 84 W CA -0.752 56.568 57.345 -0.040 0.000 1.221 84 W CB 1.149 30.587 29.460 -0.038 0.000 1.281 84 W HN 0.082 nan 8.180 nan 0.000 0.456 85 V N 5.264 125.084 119.914 -0.157 0.000 2.585 85 V HA 0.187 4.308 4.120 0.001 0.000 0.296 85 V C 0.266 176.025 176.094 -0.557 0.000 1.035 85 V CA -0.166 61.676 62.300 -0.763 0.000 1.084 85 V CB -0.050 31.422 31.823 -0.585 0.000 0.953 85 V HN 0.614 nan 8.190 nan 0.000 0.483 86 K N 3.531 123.468 120.400 -0.772 0.000 2.579 86 K HA 0.815 5.136 4.320 0.001 0.000 0.284 86 K C -0.978 175.340 176.600 -0.470 0.000 0.990 86 K CA -0.930 55.094 56.287 -0.438 0.000 0.880 86 K CB 1.968 34.348 32.500 -0.201 0.000 1.488 86 K HN 0.572 nan 8.250 nan 0.000 0.425 87 A N 2.086 124.547 122.820 -0.599 0.000 2.444 87 A HA 0.309 4.630 4.320 0.001 0.000 0.273 87 A C -0.346 177.028 177.584 -0.349 0.000 1.136 87 A CA 0.095 51.558 52.037 -0.956 0.000 0.799 87 A CB -0.282 17.790 19.000 -1.546 0.000 1.081 87 A HN 0.767 nan 8.150 nan 0.000 0.509 88 K N 2.243 122.697 120.400 0.089 0.000 2.495 88 K HA 0.418 4.739 4.320 0.001 0.000 0.268 88 K C -1.026 175.808 176.600 0.390 0.000 1.008 88 K CA -1.113 55.313 56.287 0.232 0.000 0.882 88 K CB 0.738 33.369 32.500 0.218 0.000 1.443 88 K HN 0.360 nan 8.250 nan 0.000 0.447 89 N N -0.077 118.770 118.700 0.244 0.000 2.412 89 N HA 0.307 5.048 4.740 0.001 0.000 0.258 89 N C 0.054 175.656 175.510 0.152 0.000 1.236 89 N CA 1.295 54.458 53.050 0.189 0.000 0.882 89 N CB 1.024 39.578 38.487 0.110 0.000 1.066 89 N HN 0.876 nan 8.380 nan 0.000 0.465 90 G N -0.328 108.540 108.800 0.113 0.000 2.512 90 G HA2 -0.077 3.884 3.960 0.001 0.000 0.181 90 G HA3 -0.077 3.884 3.960 0.001 0.000 0.181 90 G C 0.825 175.732 174.900 0.011 0.000 1.173 90 G CA -0.126 45.009 45.100 0.060 0.000 0.988 90 G HN 0.650 nan 8.290 nan 0.000 0.485 91 C N -0.079 119.220 119.300 -0.002 0.000 2.437 91 C HA 0.472 4.933 4.460 0.001 0.000 0.283 91 C C 0.942 175.867 174.990 -0.108 0.000 1.424 91 C CA 0.304 59.297 59.018 -0.042 0.000 1.782 91 C CB -1.406 26.314 27.740 -0.033 0.000 1.833 91 C HN 0.509 nan 8.230 nan 0.000 0.532 92 V N 1.798 121.597 119.914 -0.193 0.000 2.448 92 V HA 0.323 4.444 4.120 0.001 0.000 0.295 92 V C -0.080 175.648 176.094 -0.610 0.000 1.025 92 V CA -0.498 61.513 62.300 -0.481 0.000 0.859 92 V CB 1.475 32.759 31.823 -0.898 0.000 0.988 92 V HN 0.373 nan 8.190 nan 0.000 0.431 93 K N 4.191 124.330 120.400 -0.434 0.000 2.312 93 K HA 0.194 4.514 4.320 0.001 0.000 0.287 93 K C -1.057 175.325 176.600 -0.365 0.000 1.062 93 K CA -0.386 55.724 56.287 -0.294 0.000 0.934 93 K CB 0.461 32.894 32.500 -0.112 0.000 1.027 93 K HN 0.663 nan 8.250 nan 0.000 0.478 94 W N 4.827 126.193 121.300 0.110 0.000 2.247 94 W HA 0.160 4.821 4.660 0.001 0.000 0.394 94 W C 0.510 177.113 176.519 0.139 0.000 0.939 94 W CA -0.593 56.850 57.345 0.164 0.000 1.548 94 W CB 0.063 29.590 29.460 0.112 0.000 1.610 94 W HN 0.565 nan 8.180 nan 0.000 0.336 95 N N 3.401 122.239 118.700 0.230 0.000 3.259 95 N HA 0.149 4.889 4.740 0.001 0.000 0.308 95 N C -0.543 175.030 175.510 0.104 0.000 1.334 95 N CA -0.102 53.020 53.050 0.121 0.000 1.202 95 N CB 0.032 38.542 38.487 0.039 0.000 1.485 95 N HN 0.228 nan 8.380 nan 0.000 0.549 96 V N -2.261 117.756 119.914 0.171 0.000 3.158 96 V HA 0.392 4.512 4.120 0.001 0.000 0.311 96 V C 1.044 177.204 176.094 0.109 0.000 1.181 96 V CA -0.949 61.425 62.300 0.124 0.000 1.054 96 V CB 1.709 33.642 31.823 0.184 0.000 1.085 96 V HN -0.003 nan 8.190 nan 0.000 0.446 97 K N 0.306 120.751 120.400 0.074 0.000 2.057 97 K HA 0.004 4.324 4.320 0.001 0.000 0.207 97 K C 0.467 177.099 176.600 0.054 0.000 1.049 97 K CA 1.903 58.223 56.287 0.054 0.000 0.931 97 K CB -0.061 32.460 32.500 0.036 0.000 0.714 97 K HN 0.711 nan 8.250 nan 0.000 0.440 98 N N -0.347 118.385 118.700 0.054 0.000 2.648 98 N HA 0.169 4.910 4.740 0.001 0.000 0.261 98 N C -2.547 172.975 175.510 0.019 0.000 1.138 98 N CA -1.865 51.203 53.050 0.030 0.000 0.804 98 N CB 1.492 39.983 38.487 0.008 0.000 1.237 98 N HN -0.247 nan 8.380 nan 0.000 0.532 99 P HA -0.133 nan 4.420 nan 0.000 0.218 99 P C 1.257 178.452 177.300 -0.176 0.000 1.148 99 P CA 1.183 64.250 63.100 -0.056 0.000 0.822 99 P CB 0.292 31.968 31.700 -0.041 0.000 0.784 100 S N -0.822 114.805 115.700 -0.121 0.000 2.474 100 S HA -0.123 4.347 4.470 0.001 0.000 0.235 100 S C 1.647 176.169 174.600 -0.131 0.000 0.997 100 S CA 0.924 59.041 58.200 -0.140 0.000 0.949 100 S CB -0.877 62.267 63.200 -0.093 0.000 0.766 100 S HN 0.262 nan 8.310 nan 0.000 0.517 101 E N 0.670 120.813 120.200 -0.096 0.000 2.474 101 E HA 0.162 4.512 4.350 0.001 0.000 0.194 101 E C -0.392 176.157 176.600 -0.085 0.000 1.041 101 E CA -0.129 56.225 56.400 -0.076 0.000 0.874 101 E CB 0.427 30.104 29.700 -0.039 0.000 0.914 101 E HN 0.351 nan 8.360 nan 0.000 0.498 102 V N 1.983 121.823 119.914 -0.123 0.000 2.585 102 V HA 0.081 4.202 4.120 0.001 0.000 0.296 102 V C 1.000 176.985 176.094 -0.181 0.000 1.035 102 V CA -0.093 62.125 62.300 -0.137 0.000 1.084 102 V CB 0.796 32.481 31.823 -0.230 0.000 0.953 102 V HN 0.147 nan 8.190 nan 0.000 0.483 103 G N 3.395 112.119 108.800 -0.127 0.000 2.414 103 G HA2 0.316 4.276 3.960 0.001 0.000 0.236 103 G HA3 0.316 4.276 3.960 0.001 0.000 0.236 103 G C 1.051 175.847 174.900 -0.172 0.000 1.293 103 G CA 0.132 45.158 45.100 -0.124 0.000 0.869 103 G HN 1.127 nan 8.290 nan 0.000 0.556 104 A N 1.924 124.646 122.820 -0.164 0.000 2.019 104 A HA -0.093 4.227 4.320 0.001 0.000 0.219 104 A C 2.098 179.584 177.584 -0.164 0.000 1.164 104 A CA 2.047 53.966 52.037 -0.197 0.000 0.644 104 A CB -0.258 18.652 19.000 -0.149 0.000 0.805 104 A HN 0.722 nan 8.150 nan 0.000 0.449 105 D N 0.071 120.404 120.400 -0.112 0.000 2.144 105 D HA -0.196 4.445 4.640 0.001 0.000 0.200 105 D C 1.875 178.129 176.300 -0.076 0.000 0.978 105 D CA 1.344 55.294 54.000 -0.083 0.000 0.833 105 D CB -0.643 40.121 40.800 -0.060 0.000 0.961 105 D HN 0.524 nan 8.370 nan 0.000 0.470 106 R N 0.555 121.000 120.500 -0.092 0.000 2.081 106 R HA -0.014 4.327 4.340 0.001 0.000 0.235 106 R C 2.624 178.858 176.300 -0.110 0.000 1.131 106 R CA 1.006 57.055 56.100 -0.086 0.000 0.960 106 R CB -0.575 29.670 30.300 -0.091 0.000 0.856 106 R HN 0.098 nan 8.270 nan 0.000 0.436 107 V N 1.416 121.211 119.914 -0.198 0.000 2.255 107 V HA -0.294 3.826 4.120 0.001 0.000 0.247 107 V C 2.529 178.630 176.094 0.011 0.000 1.051 107 V CA 2.094 64.287 62.300 -0.179 0.000 1.018 107 V CB -0.836 30.712 31.823 -0.457 0.000 0.641 107 V HN 0.442 nan 8.190 nan 0.000 0.445 108 A N 0.337 123.121 122.820 -0.061 0.000 1.908 108 A HA -0.268 4.052 4.320 0.001 0.000 0.218 108 A C 2.057 179.689 177.584 0.080 0.000 1.181 108 A CA 2.220 54.262 52.037 0.010 0.000 0.627 108 A CB -0.759 18.220 19.000 -0.034 0.000 0.818 108 A HN 0.606 nan 8.150 nan 0.000 0.445 109 N N 0.079 118.811 118.700 0.053 0.000 2.104 109 N HA -0.128 4.613 4.740 0.001 0.000 0.190 109 N C 1.680 177.284 175.510 0.157 0.000 1.024 109 N CA 1.693 54.797 53.050 0.090 0.000 0.853 109 N CB -0.630 37.884 38.487 0.045 0.000 1.008 109 N HN 0.284 nan 8.380 nan 0.000 0.424 110 V N 0.571 120.570 119.914 0.141 0.000 2.379 110 V HA -0.117 4.004 4.120 0.001 0.000 0.245 110 V C 2.427 178.640 176.094 0.199 0.000 1.044 110 V CA 0.917 63.317 62.300 0.165 0.000 1.036 110 V CB -0.450 31.436 31.823 0.104 0.000 0.664 110 V HN 0.046 nan 8.190 nan 0.000 0.453 111 V N 0.555 120.599 119.914 0.216 0.000 2.287 111 V HA -0.304 3.817 4.120 0.001 0.000 0.248 111 V C 2.738 178.920 176.094 0.146 0.000 1.053 111 V CA 2.236 64.652 62.300 0.194 0.000 1.027 111 V CB -1.157 30.832 31.823 0.278 0.000 0.646 111 V HN 0.566 nan 8.190 nan 0.000 0.447 112 A N -0.779 122.160 122.820 0.198 0.000 1.902 112 A HA -0.239 4.081 4.320 0.001 0.000 0.217 112 A C 2.114 179.793 177.584 0.157 0.000 1.181 112 A CA 2.019 54.174 52.037 0.196 0.000 0.623 112 A CB -0.713 18.433 19.000 0.244 0.000 0.818 112 A HN 0.532 nan 8.150 nan 0.000 0.443 113 F N 0.572 120.600 119.950 0.130 0.000 2.102 113 F HA -0.153 4.374 4.527 0.001 0.000 0.298 113 F C 2.238 178.099 175.800 0.102 0.000 1.105 113 F CA 2.028 60.147 58.000 0.199 0.000 1.239 113 F CB -0.183 38.903 39.000 0.143 0.000 0.991 113 F HN 0.030 nan 8.300 nan 0.000 0.474 114 V N -0.039 119.957 119.914 0.137 0.000 2.427 114 V HA -0.255 3.865 4.120 0.001 0.000 0.248 114 V C 2.272 178.281 176.094 -0.142 0.000 1.051 114 V CA 1.913 64.218 62.300 0.008 0.000 1.048 114 V CB -0.571 31.279 31.823 0.044 0.000 0.666 114 V HN 0.159 nan 8.190 nan 0.000 0.456 115 K N -0.079 120.201 120.400 -0.200 0.000 2.155 115 K HA -0.051 4.270 4.320 0.001 0.000 0.203 115 K C 2.012 178.394 176.600 -0.363 0.000 1.052 115 K CA 1.154 57.235 56.287 -0.342 0.000 0.948 115 K CB -0.041 32.038 32.500 -0.702 0.000 0.728 115 K HN 0.558 nan 8.250 nan 0.000 0.448 116 E N -2.299 117.653 120.200 -0.413 0.000 2.399 116 E HA 0.070 4.421 4.350 0.001 0.000 0.205 116 E C 1.016 177.174 176.600 -0.737 0.000 0.906 116 E CA 0.430 56.482 56.400 -0.581 0.000 0.998 116 E CB 0.388 29.638 29.700 -0.751 0.000 1.002 116 E HN 0.310 nan 8.360 nan 0.000 0.501 117 Y N -0.025 120.001 120.300 -0.457 0.000 2.638 117 Y HA 0.343 4.893 4.550 0.001 0.000 0.275 117 Y C 1.120 176.675 175.900 -0.574 0.000 1.122 117 Y CA 0.167 57.912 58.100 -0.592 0.000 1.266 117 Y CB 1.739 39.650 38.460 -0.915 0.000 1.317 117 Y HN 0.058 nan 8.280 nan 0.000 0.501 118 G N 0.015 108.510 108.800 -0.509 0.000 2.362 118 G HA2 0.027 3.987 3.960 0.001 0.000 0.288 118 G HA3 0.027 3.987 3.960 0.001 0.000 0.288 118 G C -0.658 174.238 174.900 -0.007 0.000 1.305 118 G CA -0.796 44.190 45.100 -0.191 0.000 0.910 118 G HN -0.066 nan 8.290 nan 0.000 0.518 119 K N 0.001 120.463 120.400 0.103 0.000 2.393 119 K HA 0.180 4.500 4.320 0.001 0.000 0.193 119 K C 0.037 176.762 176.600 0.208 0.000 1.026 119 K CA 0.205 56.576 56.287 0.140 0.000 1.064 119 K CB 0.157 32.692 32.500 0.059 0.000 0.833 119 K HN 0.311 nan 8.250 nan 0.000 0.521 120 N N 0.662 119.548 118.700 0.309 0.000 2.461 120 N HA 0.348 5.088 4.740 0.001 0.000 0.284 120 N C -0.736 174.916 175.510 0.238 0.000 1.049 120 N CA -0.238 52.930 53.050 0.198 0.000 0.889 120 N CB 2.261 40.821 38.487 0.122 0.000 1.365 120 N HN 0.130 nan 8.380 nan 0.000 0.499 121 G N 0.797 109.535 108.800 -0.102 0.000 2.489 121 G HA2 0.502 4.463 3.960 0.001 0.000 0.291 121 G HA3 0.502 4.463 3.960 0.001 0.000 0.291 121 G C -1.653 172.978 174.900 -0.449 0.000 1.487 121 G CA -0.617 44.244 45.100 -0.399 0.000 0.795 121 G HN 0.354 nan 8.290 nan 0.000 0.513 122 I N 0.660 121.018 120.570 -0.354 0.000 2.436 122 I HA 0.447 4.618 4.170 0.001 0.000 0.289 122 I C -0.538 175.431 176.117 -0.247 0.000 1.010 122 I CA -0.678 60.471 61.300 -0.252 0.000 1.098 122 I CB 1.986 39.906 38.000 -0.134 0.000 1.266 122 I HN 0.225 nan 8.210 nan 0.000 0.434 123 I N 6.734 127.177 120.570 -0.213 0.000 2.354 123 I HA 0.374 4.544 4.170 0.001 0.000 0.292 123 I C -0.569 175.508 176.117 -0.067 0.000 0.989 123 I CA -0.593 60.620 61.300 -0.145 0.000 1.188 123 I CB 1.385 39.310 38.000 -0.125 0.000 1.342 123 I HN 0.286 nan 8.210 nan 0.000 0.457 124 I N 5.220 125.765 120.570 -0.043 0.000 2.355 124 I HA 0.286 4.457 4.170 0.001 0.000 0.288 124 I C -0.496 175.612 176.117 -0.015 0.000 0.999 124 I CA -0.375 60.912 61.300 -0.022 0.000 1.163 124 I CB 1.234 39.230 38.000 -0.007 0.000 1.316 124 I HN 0.504 nan 8.210 nan 0.000 0.454 125 D N 7.794 128.185 120.400 -0.014 0.000 2.453 125 D HA 0.368 5.008 4.640 0.001 0.000 0.238 125 D C -0.637 175.661 176.300 -0.003 0.000 1.088 125 D CA -0.380 53.614 54.000 -0.011 0.000 0.854 125 D CB 1.031 41.822 40.800 -0.015 0.000 1.076 125 D HN 0.331 nan 8.370 nan 0.000 0.533 126 M N 3.388 123.004 119.600 0.026 0.000 2.365 126 M HA 0.434 4.914 4.480 0.001 0.000 0.350 126 M C 0.635 176.979 176.300 0.073 0.000 1.274 126 M CA -0.352 54.978 55.300 0.050 0.000 1.252 126 M CB 1.431 34.127 32.600 0.161 0.000 1.297 126 M HN 0.403 nan 8.290 nan 0.000 0.438 127 G N 0.698 109.521 108.800 0.038 0.000 3.264 127 G HA2 0.271 4.231 3.960 0.001 0.000 0.168 127 G HA3 0.271 4.231 3.960 0.001 0.000 0.168 127 G C 0.515 175.446 174.900 0.052 0.000 1.145 127 G CA -0.223 44.910 45.100 0.055 0.000 0.855 127 G HN 0.397 nan 8.290 nan 0.000 0.629 128 T N 1.032 115.607 114.554 0.035 0.000 2.665 128 T HA 0.083 4.433 4.350 0.001 0.000 0.268 128 T C 1.213 175.923 174.700 0.018 0.000 1.035 128 T CA 1.789 63.907 62.100 0.030 0.000 1.151 128 T CB -0.393 68.472 68.868 -0.005 0.000 0.862 128 T HN 0.802 nan 8.240 nan 0.000 0.438 129 A N 0.569 123.384 122.820 -0.007 0.000 2.311 129 A HA 0.623 4.944 4.320 0.001 0.000 0.334 129 A C -0.044 177.510 177.584 -0.049 0.000 1.139 129 A CA -0.589 51.429 52.037 -0.031 0.000 0.830 129 A CB 0.989 19.972 19.000 -0.027 0.000 1.234 129 A HN 0.191 nan 8.150 nan 0.000 0.483 130 T N 1.916 116.417 114.554 -0.088 0.000 2.749 130 T HA 0.557 4.907 4.350 0.001 0.000 0.287 130 T C 0.182 174.845 174.700 -0.061 0.000 0.970 130 T CA -0.027 62.014 62.100 -0.098 0.000 0.980 130 T CB 0.659 69.413 68.868 -0.190 0.000 0.924 130 T HN 0.876 nan 8.240 nan 0.000 0.456 131 T N 0.221 114.753 114.554 -0.037 0.000 2.895 131 T HA 0.727 5.077 4.350 0.001 0.000 0.283 131 T C -0.365 174.327 174.700 -0.013 0.000 1.014 131 T CA -0.784 61.306 62.100 -0.016 0.000 1.037 131 T CB 1.239 70.108 68.868 0.001 0.000 1.006 131 T HN 0.252 nan 8.240 nan 0.000 0.468 132 V N 2.600 122.511 119.914 -0.005 0.000 2.448 132 V HA 0.491 4.612 4.120 0.001 0.000 0.295 132 V C -0.829 175.274 176.094 0.015 0.000 1.025 132 V CA -0.745 61.548 62.300 -0.011 0.000 0.859 132 V CB 1.581 33.390 31.823 -0.023 0.000 0.988 132 V HN 0.955 nan 8.190 nan 0.000 0.431 133 D N 3.807 124.217 120.400 0.018 0.000 2.649 133 D HA 0.490 5.130 4.640 0.001 0.000 0.249 133 D C -1.012 175.274 176.300 -0.024 0.000 1.112 133 D CA -0.360 53.705 54.000 0.108 0.000 0.850 133 D CB 2.909 43.844 40.800 0.225 0.000 1.399 133 D HN 0.370 nan 8.370 nan 0.000 0.503 134 L N 2.742 123.898 121.223 -0.112 0.000 2.313 134 L HA 0.479 4.820 4.340 0.001 0.000 0.283 134 L C -1.359 175.383 176.870 -0.214 0.000 1.013 134 L CA -0.563 54.134 54.840 -0.238 0.000 0.816 134 L CB 1.625 43.470 42.059 -0.358 0.000 1.236 134 L HN 0.109 nan 8.230 nan 0.000 0.419 135 V N 5.667 125.460 119.914 -0.201 0.000 2.487 135 V HA 0.648 4.769 4.120 0.001 0.000 0.298 135 V C -0.631 175.381 176.094 -0.136 0.000 1.028 135 V CA -0.674 61.553 62.300 -0.121 0.000 0.860 135 V CB 1.776 33.571 31.823 -0.046 0.000 0.991 135 V HN 0.515 nan 8.190 nan 0.000 0.427 136 V N 3.924 123.766 119.914 -0.120 0.000 2.525 136 V HA 0.477 4.598 4.120 0.001 0.000 0.299 136 V C 0.471 176.557 176.094 -0.013 0.000 1.034 136 V CA -0.738 61.519 62.300 -0.072 0.000 0.863 136 V CB 1.462 33.215 31.823 -0.118 0.000 0.999 136 V HN 0.976 nan 8.190 nan 0.000 0.423 137 N N 3.733 122.445 118.700 0.020 0.000 2.716 137 N HA -0.216 4.525 4.740 0.001 0.000 0.250 137 N C 1.098 176.608 175.510 -0.000 0.000 1.033 137 N CA 1.946 55.008 53.050 0.021 0.000 0.727 137 N CB -0.951 37.551 38.487 0.024 0.000 0.950 137 N HN 1.758 nan 8.380 nan 0.000 0.541 138 G N -2.218 106.582 108.800 -0.000 0.000 2.159 138 G HA2 -0.265 3.696 3.960 0.001 0.000 0.256 138 G HA3 -0.265 3.696 3.960 0.001 0.000 0.256 138 G C 0.007 174.849 174.900 -0.097 0.000 0.977 138 G CA 0.694 45.772 45.100 -0.036 0.000 0.652 138 G HN 1.170 nan 8.290 nan 0.000 0.531 139 S N -0.263 115.390 115.700 -0.078 0.000 2.429 139 S HA 0.573 5.044 4.470 0.001 0.000 0.302 139 S C -0.140 174.411 174.600 -0.081 0.000 1.115 139 S CA -0.699 57.443 58.200 -0.098 0.000 1.095 139 S CB 0.559 63.727 63.200 -0.054 0.000 0.987 139 S HN 0.826 nan 8.310 nan 0.000 0.474 140 Y N 4.481 124.634 120.300 -0.245 0.000 2.436 140 Y HA 0.291 4.842 4.550 0.001 0.000 0.336 140 Y C 1.026 176.898 175.900 -0.047 0.000 1.049 140 Y CA -0.053 57.962 58.100 -0.143 0.000 1.294 140 Y CB 0.678 39.083 38.460 -0.093 0.000 1.179 140 Y HN 0.702 nan 8.280 nan 0.000 0.520 141 E N 4.169 124.032 120.200 -0.561 0.000 2.460 141 E HA 0.273 4.623 4.350 0.001 0.000 0.200 141 E C 1.001 177.273 176.600 -0.547 0.000 1.011 141 E CA 0.708 56.850 56.400 -0.430 0.000 0.912 141 E CB 0.385 29.884 29.700 -0.335 0.000 0.953 141 E HN 0.999 nan 8.360 nan 0.000 0.494 142 G N -0.502 107.646 108.800 -1.086 0.000 2.342 142 G HA2 0.217 4.177 3.960 0.001 0.000 0.220 142 G HA3 0.217 4.177 3.960 0.001 0.000 0.220 142 G C 0.145 174.811 174.900 -0.391 0.000 1.243 142 G CA -0.166 44.535 45.100 -0.664 0.000 1.083 142 G HN 0.535 nan 8.290 nan 0.000 0.500 143 G N -1.710 107.004 108.800 -0.143 0.000 2.441 143 G HA2 0.825 4.785 3.960 0.001 0.000 0.225 143 G HA3 0.825 4.785 3.960 0.001 0.000 0.225 143 G C -0.623 174.264 174.900 -0.022 0.000 1.200 143 G CA 1.315 46.377 45.100 -0.064 0.000 0.947 143 G HN 2.560 nan 8.290 nan 0.000 0.484 144 A N -0.925 121.893 122.820 -0.004 0.000 2.556 144 A HA 0.865 5.185 4.320 0.001 0.000 0.294 144 A C -1.380 176.202 177.584 -0.003 0.000 1.091 144 A CA -0.540 51.493 52.037 -0.006 0.000 0.704 144 A CB 1.402 20.394 19.000 -0.013 0.000 1.300 144 A HN 0.979 nan 8.150 nan 0.000 0.406 145 I N 1.143 121.707 120.570 -0.009 0.000 2.466 145 I HA 0.465 4.636 4.170 0.001 0.000 0.289 145 I C -1.373 174.727 176.117 -0.028 0.000 1.026 145 I CA -0.497 60.793 61.300 -0.017 0.000 1.078 145 I CB 1.873 39.867 38.000 -0.010 0.000 1.249 145 I HN 0.462 nan 8.210 nan 0.000 0.429 146 L N 7.480 128.675 121.223 -0.047 0.000 2.354 146 L HA 0.650 4.990 4.340 0.001 0.000 0.264 146 L C -2.460 174.366 176.870 -0.074 0.000 1.008 146 L CA -1.738 53.064 54.840 -0.063 0.000 0.819 146 L CB 1.216 43.219 42.059 -0.093 0.000 1.339 146 L HN 0.276 nan 8.230 nan 0.000 0.420 147 P HA 0.170 nan 4.420 nan 0.000 0.268 147 P C -0.038 177.192 177.300 -0.118 0.000 1.205 147 P CA -0.203 62.861 63.100 -0.060 0.000 0.771 147 P CB 0.476 32.154 31.700 -0.037 0.000 0.858 148 G N 1.085 109.835 108.800 -0.083 0.000 2.651 148 G HA2 0.128 4.088 3.960 0.001 0.000 0.260 148 G HA3 0.128 4.088 3.960 0.001 0.000 0.260 148 G C 0.395 175.248 174.900 -0.078 0.000 1.216 148 G CA -0.484 44.541 45.100 -0.126 0.000 0.913 148 G HN 0.344 nan 8.290 nan 0.000 0.535 149 F N -0.697 119.302 119.950 0.081 0.000 2.102 149 F HA -0.018 4.510 4.527 0.001 0.000 0.298 149 F C 2.202 178.064 175.800 0.104 0.000 1.105 149 F CA 1.426 59.473 58.000 0.079 0.000 1.239 149 F CB -0.343 38.706 39.000 0.080 0.000 0.991 149 F HN 0.433 nan 8.300 nan 0.000 0.474 150 F N 0.509 120.598 119.950 0.231 0.000 2.134 150 F HA -0.242 4.286 4.527 0.001 0.000 0.299 150 F C 2.514 178.397 175.800 0.138 0.000 1.097 150 F CA 1.498 59.590 58.000 0.152 0.000 1.264 150 F CB -0.469 38.593 39.000 0.102 0.000 1.001 150 F HN -0.056 nan 8.300 nan 0.000 0.479 151 M N -0.345 119.334 119.600 0.132 0.000 2.106 151 M HA -0.298 4.182 4.480 0.001 0.000 0.259 151 M C 2.092 178.389 176.300 -0.005 0.000 1.068 151 M CA 1.993 57.326 55.300 0.054 0.000 1.100 151 M CB -0.197 32.445 32.600 0.070 0.000 1.351 151 M HN 0.286 nan 8.290 nan 0.000 0.404 152 M N -0.291 119.308 119.600 -0.001 0.000 2.067 152 M HA -0.170 4.311 4.480 0.001 0.000 0.260 152 M C 2.177 178.459 176.300 -0.030 0.000 1.069 152 M CA 2.015 57.314 55.300 -0.001 0.000 1.117 152 M CB -0.671 31.946 32.600 0.028 0.000 1.334 152 M HN 0.457 nan 8.290 nan 0.000 0.407 153 V N -2.263 117.610 119.914 -0.068 0.000 2.407 153 V HA -0.267 3.854 4.120 0.001 0.000 0.248 153 V C 2.118 178.132 176.094 -0.134 0.000 1.055 153 V CA 2.430 64.675 62.300 -0.092 0.000 1.049 153 V CB -1.517 30.256 31.823 -0.084 0.000 0.662 153 V HN 0.486 nan 8.190 nan 0.000 0.455 154 H N 2.269 121.085 119.070 -0.423 0.000 2.387 154 H HA -0.123 4.433 4.556 0.001 0.000 0.299 154 H C 2.425 177.724 175.328 -0.048 0.000 1.090 154 H CA 2.154 58.032 56.048 -0.283 0.000 1.332 154 H CB -0.294 29.171 29.762 -0.496 0.000 1.386 154 H HN 0.685 nan 8.280 nan 0.000 0.516 155 S N -0.295 115.360 115.700 -0.075 0.000 2.383 155 S HA -0.124 4.347 4.470 0.001 0.000 0.227 155 S C 2.230 176.774 174.600 -0.093 0.000 1.026 155 S CA 1.206 59.353 58.200 -0.088 0.000 0.981 155 S CB -0.601 62.587 63.200 -0.020 0.000 0.818 155 S HN 0.454 nan 8.310 nan 0.000 0.472 156 L N -0.315 120.882 121.223 -0.043 0.000 2.093 156 L HA 0.058 4.398 4.340 0.001 0.000 0.208 156 L C 2.502 179.380 176.870 0.013 0.000 1.085 156 L CA 1.438 56.271 54.840 -0.011 0.000 0.755 156 L CB -0.543 41.526 42.059 0.017 0.000 0.904 156 L HN 0.323 nan 8.230 nan 0.000 0.435 157 F N 0.826 120.684 119.950 -0.153 0.000 2.075 157 F HA -0.174 4.354 4.527 0.001 0.000 0.297 157 F C 2.638 178.334 175.800 -0.173 0.000 1.113 157 F CA 1.510 59.422 58.000 -0.147 0.000 1.218 157 F CB -0.259 38.647 39.000 -0.156 0.000 0.984 157 F HN -0.121 nan 8.300 nan 0.000 0.472 158 R N 0.235 120.435 120.500 -0.498 0.000 2.148 158 R HA 0.062 4.402 4.340 0.001 0.000 0.223 158 R C 2.207 178.305 176.300 -0.337 0.000 1.088 158 R CA 1.014 56.764 56.100 -0.583 0.000 0.985 158 R CB -1.495 28.488 30.300 -0.529 0.000 0.880 158 R HN 0.456 nan 8.270 nan 0.000 0.451 159 G N 0.543 109.209 108.800 -0.223 0.000 3.088 159 G HA2 -0.018 3.943 3.960 0.001 0.000 0.217 159 G HA3 -0.018 3.943 3.960 0.001 0.000 0.217 159 G C 0.248 175.084 174.900 -0.107 0.000 1.159 159 G CA 0.391 45.408 45.100 -0.138 0.000 0.760 159 G HN 0.355 nan 8.290 nan 0.000 0.550 160 T N -4.467 110.015 114.554 -0.120 0.000 2.896 160 T HA 0.661 5.012 4.350 0.001 0.000 0.297 160 T C 1.084 175.732 174.700 -0.088 0.000 1.108 160 T CA 0.207 62.261 62.100 -0.077 0.000 1.004 160 T CB 1.884 70.730 68.868 -0.036 0.000 1.159 160 T HN 0.101 nan 8.240 nan 0.000 0.499 161 A N 1.115 123.902 122.820 -0.055 0.000 1.898 161 A HA 0.146 4.466 4.320 0.001 0.000 0.214 161 A C 2.069 179.643 177.584 -0.016 0.000 1.183 161 A CA 0.884 52.893 52.037 -0.046 0.000 0.622 161 A CB -0.545 18.437 19.000 -0.030 0.000 0.824 161 A HN 0.860 nan 8.150 nan 0.000 0.444 162 K N -0.802 119.599 120.400 0.002 0.000 2.323 162 K HA 0.296 4.616 4.320 0.001 0.000 0.197 162 K C -0.222 176.410 176.600 0.053 0.000 1.043 162 K CA -0.107 56.194 56.287 0.025 0.000 0.997 162 K CB 0.065 32.575 32.500 0.016 0.000 0.807 162 K HN 0.354 nan 8.250 nan 0.000 0.497 163 L N 3.708 124.970 121.223 0.065 0.000 2.349 163 L HA 0.235 4.575 4.340 0.001 0.000 0.275 163 L C -2.058 174.936 176.870 0.205 0.000 1.115 163 L CA -2.095 52.804 54.840 0.099 0.000 0.820 163 L CB 0.296 42.402 42.059 0.078 0.000 1.135 163 L HN -0.056 nan 8.230 nan 0.000 0.445 164 P HA 0.145 nan 4.420 nan 0.000 0.278 164 P C -0.907 176.374 177.300 -0.032 0.000 1.266 164 P CA -0.749 62.405 63.100 0.090 0.000 0.807 164 P CB 1.224 32.929 31.700 0.008 0.000 1.094 165 L N 1.430 122.392 121.223 -0.434 0.000 2.315 165 L HA 0.231 4.571 4.340 0.001 0.000 0.283 165 L C -0.627 176.133 176.870 -0.183 0.000 1.089 165 L CA -0.200 54.372 54.840 -0.446 0.000 0.833 165 L CB 0.087 41.642 42.059 -0.841 0.000 1.170 165 L HN 0.023 nan 8.230 nan 0.000 0.442 166 V N 5.150 125.018 119.914 -0.076 0.000 2.532 166 V HA 0.300 4.421 4.120 0.001 0.000 0.295 166 V C 0.268 176.377 176.094 0.025 0.000 1.041 166 V CA -0.848 61.443 62.300 -0.015 0.000 0.926 166 V CB 1.581 33.412 31.823 0.013 0.000 0.992 166 V HN 0.795 nan 8.190 nan 0.000 0.457 167 E N 3.050 123.271 120.200 0.035 0.000 2.384 167 E HA 0.133 4.483 4.350 0.001 0.000 0.266 167 E C -0.844 175.786 176.600 0.050 0.000 1.012 167 E CA -0.448 55.986 56.400 0.057 0.000 0.901 167 E CB 1.266 30.985 29.700 0.033 0.000 0.967 167 E HN 0.467 nan 8.360 nan 0.000 0.435 168 V N 5.977 125.930 119.914 0.066 0.000 2.397 168 V HA 0.109 4.230 4.120 0.001 0.000 0.262 168 V C 0.268 176.323 176.094 -0.065 0.000 1.047 168 V CA 0.476 62.780 62.300 0.007 0.000 1.003 168 V CB -0.076 31.761 31.823 0.023 0.000 1.037 168 V HN 0.586 nan 8.190 nan 0.000 0.480 169 K N 6.893 127.249 120.400 -0.075 0.000 2.550 169 K HA 0.508 4.828 4.320 0.001 0.000 0.252 169 K C -3.052 173.482 176.600 -0.110 0.000 0.943 169 K CA -1.819 54.415 56.287 -0.089 0.000 0.806 169 K CB 2.811 35.291 32.500 -0.033 0.000 1.289 169 K HN 0.252 nan 8.250 nan 0.000 0.435 170 P HA -0.003 nan 4.420 nan 0.000 0.267 170 P C -1.208 175.964 177.300 -0.214 0.000 1.200 170 P CA -0.140 62.847 63.100 -0.188 0.000 0.772 170 P CB 0.784 32.371 31.700 -0.189 0.000 0.855 171 A N 2.316 124.926 122.820 -0.350 0.000 2.331 171 A HA 0.352 4.672 4.320 0.001 0.000 0.283 171 A C 0.246 177.397 177.584 -0.722 0.000 1.142 171 A CA -0.321 51.239 52.037 -0.796 0.000 0.812 171 A CB -0.013 18.328 19.000 -1.097 0.000 1.074 171 A HN 0.603 nan 8.150 nan 0.000 0.497 172 D N 0.744 120.732 120.400 -0.687 0.000 2.894 172 D HA 0.378 5.019 4.640 0.001 0.000 0.273 172 D C -0.614 175.625 176.300 -0.101 0.000 1.328 172 D CA -0.191 53.647 54.000 -0.269 0.000 0.845 172 D CB -0.715 40.048 40.800 -0.062 0.000 1.072 172 D HN 0.279 nan 8.370 nan 0.000 0.484 173 F N -2.456 117.502 119.950 0.013 0.000 2.645 173 F HA 0.452 4.979 4.527 0.001 0.000 0.310 173 F C 0.823 176.645 175.800 0.035 0.000 1.102 173 F CA -1.510 56.502 58.000 0.020 0.000 0.952 173 F CB 0.948 39.957 39.000 0.015 0.000 1.326 173 F HN -0.243 nan 8.300 nan 0.000 0.456 174 V N -0.673 119.389 119.914 0.245 0.000 3.354 174 V HA 0.352 4.473 4.120 0.001 0.000 0.258 174 V C 0.085 176.304 176.094 0.209 0.000 1.159 174 V CA 0.792 63.192 62.300 0.166 0.000 1.125 174 V CB -0.158 31.730 31.823 0.108 0.000 0.774 174 V HN 0.946 nan 8.190 nan 0.000 0.464 175 V N -2.015 118.067 119.914 0.281 0.000 2.841 175 V HA 0.952 5.073 4.120 0.001 0.000 0.310 175 V C 0.266 176.497 176.094 0.229 0.000 1.090 175 V CA -0.233 62.205 62.300 0.230 0.000 0.930 175 V CB 0.810 32.697 31.823 0.106 0.000 1.014 175 V HN 0.360 nan 8.190 nan 0.000 0.425 176 G N 2.164 111.073 108.800 0.183 0.000 2.467 176 G HA2 0.486 4.447 3.960 0.001 0.000 0.257 176 G HA3 0.486 4.447 3.960 0.001 0.000 0.257 176 G C 0.313 175.121 174.900 -0.154 0.000 1.227 176 G CA -0.508 44.536 45.100 -0.095 0.000 0.835 176 G HN 0.761 nan 8.290 nan 0.000 0.556 177 K N 0.350 120.579 120.400 -0.285 0.000 2.358 177 K HA 0.164 4.484 4.320 0.001 0.000 0.200 177 K C -0.106 176.418 176.600 -0.126 0.000 1.030 177 K CA 0.159 56.339 56.287 -0.178 0.000 1.097 177 K CB 0.849 33.228 32.500 -0.202 0.000 0.862 177 K HN 0.818 nan 8.250 nan 0.000 0.534 178 D N -2.648 117.679 120.400 -0.123 0.000 2.626 178 D HA 0.137 4.778 4.640 0.001 0.000 0.278 178 D C 0.710 176.989 176.300 -0.035 0.000 1.211 178 D CA -0.560 53.400 54.000 -0.067 0.000 0.903 178 D CB 0.340 41.101 40.800 -0.064 0.000 1.408 178 D HN -0.278 nan 8.370 nan 0.000 0.454 179 T N -0.117 114.430 114.554 -0.011 0.000 2.684 179 T HA -0.133 4.218 4.350 0.001 0.000 0.267 179 T C 1.160 175.875 174.700 0.025 0.000 1.036 179 T CA 2.051 64.157 62.100 0.011 0.000 1.148 179 T CB -0.299 68.578 68.868 0.015 0.000 0.863 179 T HN 0.489 nan 8.240 nan 0.000 0.436 180 E N 1.301 121.512 120.200 0.019 0.000 2.085 180 E HA -0.108 4.243 4.350 0.001 0.000 0.194 180 E C 2.268 178.914 176.600 0.077 0.000 0.994 180 E CA 1.100 57.522 56.400 0.037 0.000 0.801 180 E CB -0.264 29.450 29.700 0.023 0.000 0.743 180 E HN 0.585 nan 8.360 nan 0.000 0.453 181 E N 0.230 120.463 120.200 0.056 0.000 2.110 181 E HA -0.167 4.184 4.350 0.001 0.000 0.193 181 E C 1.803 178.551 176.600 0.247 0.000 0.988 181 E CA 0.986 57.474 56.400 0.147 0.000 0.804 181 E CB -0.151 29.384 29.700 -0.275 0.000 0.745 181 E HN 0.208 nan 8.360 nan 0.000 0.458 182 N N 0.645 119.418 118.700 0.120 0.000 2.104 182 N HA -0.132 4.608 4.740 0.001 0.000 0.190 182 N C 1.751 177.338 175.510 0.128 0.000 1.024 182 N CA 1.021 54.147 53.050 0.126 0.000 0.853 182 N CB -0.050 38.477 38.487 0.067 0.000 1.008 182 N HN 0.116 nan 8.380 nan 0.000 0.424 183 I N 0.233 120.865 120.570 0.103 0.000 2.353 183 I HA -0.172 3.998 4.170 0.001 0.000 0.248 183 I C 2.112 178.288 176.117 0.098 0.000 1.119 183 I CA 0.793 62.145 61.300 0.087 0.000 1.417 183 I CB -0.084 37.955 38.000 0.064 0.000 1.078 183 I HN 0.088 nan 8.210 nan 0.000 0.421 184 R N 0.233 120.804 120.500 0.118 0.000 2.083 184 R HA -0.200 4.141 4.340 0.001 0.000 0.237 184 R C 2.268 178.603 176.300 0.060 0.000 1.137 184 R CA 1.366 57.520 56.100 0.090 0.000 0.951 184 R CB -0.558 29.812 30.300 0.116 0.000 0.851 184 R HN 0.206 nan 8.270 nan 0.000 0.434 185 L N 0.323 121.610 121.223 0.106 0.000 2.017 185 L HA -0.050 4.291 4.340 0.001 0.000 0.208 185 L C 2.101 179.028 176.870 0.094 0.000 1.073 185 L CA 2.231 57.110 54.840 0.065 0.000 0.745 185 L CB -0.989 41.173 42.059 0.172 0.000 0.894 185 L HN 0.210 nan 8.230 nan 0.000 0.432 186 G N -1.594 107.271 108.800 0.109 0.000 2.394 186 G HA2 -0.121 3.840 3.960 0.001 0.000 0.215 186 G HA3 -0.121 3.840 3.960 0.001 0.000 0.215 186 G C 1.435 176.399 174.900 0.108 0.000 1.165 186 G CA 0.949 46.112 45.100 0.106 0.000 0.784 186 G HN 0.327 nan 8.290 nan 0.000 0.535 187 V N 0.047 120.027 119.914 0.109 0.000 2.426 187 V HA -0.043 4.077 4.120 0.001 0.000 0.242 187 V C 2.861 179.091 176.094 0.228 0.000 1.036 187 V CA 1.185 63.571 62.300 0.143 0.000 1.044 187 V CB 0.210 32.117 31.823 0.141 0.000 0.688 187 V HN 0.225 nan 8.190 nan 0.000 0.462 188 V N 0.622 120.636 119.914 0.166 0.000 2.283 188 V HA -0.118 4.003 4.120 0.001 0.000 0.239 188 V C 2.184 178.330 176.094 0.088 0.000 1.035 188 V CA 2.064 64.448 62.300 0.141 0.000 1.018 188 V CB -0.973 30.792 31.823 -0.098 0.000 0.658 188 V HN 0.496 nan 8.190 nan 0.000 0.459 189 N N 1.383 120.059 118.700 -0.040 0.000 2.120 189 N HA -0.110 4.631 4.740 0.001 0.000 0.188 189 N C 1.841 177.290 175.510 -0.103 0.000 1.024 189 N CA 1.569 54.515 53.050 -0.173 0.000 0.852 189 N CB -0.816 37.555 38.487 -0.192 0.000 1.003 189 N HN 0.482 nan 8.380 nan 0.000 0.424 190 G N -0.187 108.677 108.800 0.108 0.000 2.440 190 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 190 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 190 G C 1.675 176.671 174.900 0.161 0.000 1.154 190 G CA 1.076 46.306 45.100 0.217 0.000 0.767 190 G HN 0.294 nan 8.290 nan 0.000 0.552 191 S N -0.181 115.594 115.700 0.126 0.000 2.383 191 S HA -0.082 4.388 4.470 0.001 0.000 0.227 191 S C 2.501 177.140 174.600 0.065 0.000 1.026 191 S CA 1.020 59.257 58.200 0.061 0.000 0.981 191 S CB -0.174 63.000 63.200 -0.043 0.000 0.818 191 S HN 0.185 nan 8.310 nan 0.000 0.472 192 V N 0.620 120.581 119.914 0.079 0.000 2.343 192 V HA -0.207 3.914 4.120 0.001 0.000 0.247 192 V C 1.801 177.897 176.094 0.002 0.000 1.051 192 V CA 1.638 63.942 62.300 0.006 0.000 1.036 192 V CB -0.825 30.938 31.823 -0.100 0.000 0.654 192 V HN 0.563 nan 8.190 nan 0.000 0.451 193 Y N 0.207 120.532 120.300 0.042 0.000 2.224 193 Y HA -0.216 4.334 4.550 0.001 0.000 0.289 193 Y C 2.543 178.453 175.900 0.017 0.000 1.146 193 Y CA 0.944 59.059 58.100 0.025 0.000 1.182 193 Y CB -0.402 38.070 38.460 0.019 0.000 0.983 193 Y HN 0.245 nan 8.280 nan 0.000 0.524 194 A N 0.306 123.232 122.820 0.175 0.000 1.877 194 A HA -0.179 4.141 4.320 0.001 0.000 0.216 194 A C 2.162 179.781 177.584 0.059 0.000 1.186 194 A CA 1.557 53.647 52.037 0.089 0.000 0.620 194 A CB -1.042 17.986 19.000 0.047 0.000 0.822 194 A HN 0.469 nan 8.150 nan 0.000 0.443 195 L N -0.759 120.491 121.223 0.046 0.000 2.046 195 L HA -0.207 4.134 4.340 0.001 0.000 0.208 195 L C 2.600 179.498 176.870 0.045 0.000 1.077 195 L CA 1.672 56.529 54.840 0.028 0.000 0.747 195 L CB -0.651 41.419 42.059 0.018 0.000 0.896 195 L HN 0.459 nan 8.230 nan 0.000 0.432 196 E N 0.011 120.255 120.200 0.072 0.000 2.118 196 E HA -0.196 4.154 4.350 0.001 0.000 0.195 196 E C 2.201 178.844 176.600 0.071 0.000 0.992 196 E CA 1.093 57.542 56.400 0.081 0.000 0.804 196 E CB -0.295 29.480 29.700 0.125 0.000 0.741 196 E HN 0.593 nan 8.360 nan 0.000 0.458 197 G N 1.131 109.975 108.800 0.074 0.000 2.404 197 G HA2 -0.208 3.752 3.960 0.001 0.000 0.215 197 G HA3 -0.208 3.752 3.960 0.001 0.000 0.215 197 G C 1.597 176.518 174.900 0.035 0.000 1.174 197 G CA 0.411 45.540 45.100 0.049 0.000 0.780 197 G HN 0.101 nan 8.290 nan 0.000 0.537 198 I N 0.559 121.147 120.570 0.030 0.000 2.179 198 I HA -0.154 4.017 4.170 0.001 0.000 0.242 198 I C 2.666 178.795 176.117 0.020 0.000 1.088 198 I CA 0.886 62.198 61.300 0.020 0.000 1.357 198 I CB -0.185 37.820 38.000 0.009 0.000 1.051 198 I HN 0.138 nan 8.210 nan 0.000 0.409 199 I N 0.571 121.154 120.570 0.021 0.000 2.179 199 I HA -0.233 3.937 4.170 0.001 0.000 0.242 199 I C 2.673 178.809 176.117 0.031 0.000 1.088 199 I CA 1.682 62.994 61.300 0.019 0.000 1.357 199 I CB -0.911 37.102 38.000 0.022 0.000 1.051 199 I HN 0.280 nan 8.210 nan 0.000 0.409 200 G N 0.603 109.424 108.800 0.035 0.000 2.440 200 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 200 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 200 G C 1.833 176.755 174.900 0.037 0.000 1.154 200 G CA 0.475 45.597 45.100 0.036 0.000 0.767 200 G HN 0.287 nan 8.290 nan 0.000 0.552 201 R N -0.309 120.212 120.500 0.036 0.000 2.115 201 R HA 0.150 4.490 4.340 0.001 0.000 0.226 201 R C 2.588 178.926 176.300 0.064 0.000 1.100 201 R CA 0.561 56.683 56.100 0.037 0.000 0.980 201 R CB -0.328 29.989 30.300 0.028 0.000 0.875 201 R HN 0.391 nan 8.270 nan 0.000 0.445 202 I N 1.232 121.850 120.570 0.079 0.000 2.163 202 I HA -0.308 3.863 4.170 0.001 0.000 0.243 202 I C 2.172 178.402 176.117 0.187 0.000 1.085 202 I CA 1.565 62.956 61.300 0.152 0.000 1.347 202 I CB -0.191 37.846 38.000 0.063 0.000 1.044 202 I HN 0.097 nan 8.210 nan 0.000 0.408 203 K N 0.472 120.934 120.400 0.102 0.000 2.147 203 K HA -0.182 4.138 4.320 0.001 0.000 0.205 203 K C 1.951 178.593 176.600 0.069 0.000 1.049 203 K CA 1.212 57.552 56.287 0.089 0.000 0.936 203 K CB -0.122 32.410 32.500 0.055 0.000 0.722 203 K HN 0.375 nan 8.250 nan 0.000 0.446 204 E N 0.244 120.472 120.200 0.048 0.000 2.118 204 E HA -0.173 4.177 4.350 0.001 0.000 0.195 204 E C 1.883 178.475 176.600 -0.014 0.000 0.992 204 E CA 1.257 57.666 56.400 0.015 0.000 0.804 204 E CB 0.128 29.832 29.700 0.007 0.000 0.741 204 E HN 0.068 nan 8.360 nan 0.000 0.458 205 V N -0.550 119.349 119.914 -0.025 0.000 2.500 205 V HA -0.137 3.984 4.120 0.001 0.000 0.243 205 V C 1.203 177.135 176.094 -0.270 0.000 1.039 205 V CA 1.293 63.482 62.300 -0.185 0.000 1.053 205 V CB -0.201 31.451 31.823 -0.285 0.000 0.695 205 V HN 0.251 nan 8.190 nan 0.000 0.463 206 Y N 0.380 120.671 120.300 -0.014 0.000 2.458 206 Y HA 0.545 5.095 4.550 0.001 0.000 0.256 206 Y C 1.409 177.306 175.900 -0.006 0.000 1.159 206 Y CA 0.411 58.504 58.100 -0.013 0.000 1.261 206 Y CB 0.336 38.784 38.460 -0.020 0.000 1.119 206 Y HN 0.338 nan 8.280 nan 0.000 0.524 207 G N 0.613 109.479 108.800 0.111 0.000 2.760 207 G HA2 -0.260 3.701 3.960 0.001 0.000 0.246 207 G HA3 -0.260 3.701 3.960 0.001 0.000 0.246 207 G C -1.050 173.896 174.900 0.076 0.000 1.359 207 G CA -0.585 44.558 45.100 0.072 0.000 0.861 207 G HN 0.132 nan 8.290 nan 0.000 0.541 208 D N -0.302 120.130 120.400 0.054 0.000 2.424 208 D HA 0.523 5.164 4.640 0.001 0.000 0.244 208 D C 0.485 176.815 176.300 0.050 0.000 1.134 208 D CA 0.500 54.528 54.000 0.046 0.000 0.881 208 D CB 0.455 41.277 40.800 0.037 0.000 1.191 208 D HN 0.570 nan 8.370 nan 0.000 0.445 209 L N 4.083 125.331 121.223 0.041 0.000 2.434 209 L HA 0.407 4.748 4.340 0.001 0.000 0.260 209 L C -2.292 174.601 176.870 0.037 0.000 0.983 209 L CA -1.926 52.936 54.840 0.037 0.000 0.820 209 L CB 2.635 44.695 42.059 0.002 0.000 1.361 209 L HN 0.290 nan 8.230 nan 0.000 0.410 210 P HA 0.152 nan 4.420 nan 0.000 0.275 210 P C -0.902 176.420 177.300 0.036 0.000 1.227 210 P CA -0.225 62.922 63.100 0.077 0.000 0.781 210 P CB 1.274 33.065 31.700 0.151 0.000 0.906 211 V N 3.913 123.851 119.914 0.041 0.000 2.398 211 V HA 0.273 4.393 4.120 0.001 0.000 0.286 211 V C 0.344 176.476 176.094 0.062 0.000 1.026 211 V CA -0.730 61.585 62.300 0.025 0.000 0.868 211 V CB 1.950 33.806 31.823 0.055 0.000 0.982 211 V HN 0.380 nan 8.190 nan 0.000 0.443 212 V N 7.075 126.992 119.914 0.005 0.000 2.483 212 V HA 0.670 4.791 4.120 0.001 0.000 0.295 212 V C -0.851 175.246 176.094 0.005 0.000 1.035 212 V CA -0.575 61.733 62.300 0.013 0.000 0.896 212 V CB 1.727 33.540 31.823 -0.017 0.000 0.986 212 V HN 0.723 nan 8.190 nan 0.000 0.447 213 L N 6.167 127.403 121.223 0.021 0.000 2.322 213 L HA 0.876 5.216 4.340 0.001 0.000 0.281 213 L C -0.127 176.693 176.870 -0.083 0.000 1.014 213 L CA 0.775 55.617 54.840 0.003 0.000 0.815 213 L CB 1.871 43.925 42.059 -0.009 0.000 1.247 213 L HN 0.920 nan 8.230 nan 0.000 0.421 214 T N 2.410 116.916 114.554 -0.080 0.000 2.754 214 T HA 0.840 5.190 4.350 0.001 0.000 0.296 214 T C -0.803 173.861 174.700 -0.060 0.000 1.205 214 T CA -0.041 61.962 62.100 -0.161 0.000 1.009 214 T CB 1.171 69.954 68.868 -0.142 0.000 1.368 214 T HN 1.431 nan 8.240 nan 0.000 0.509 215 G N -0.605 108.153 108.800 -0.070 0.000 2.617 215 G HA2 0.268 4.229 3.960 0.001 0.000 0.686 215 G HA3 0.268 4.229 3.960 0.001 0.000 0.686 215 G C 0.736 175.652 174.900 0.026 0.000 1.214 215 G CA 0.044 45.141 45.100 -0.006 0.000 0.796 215 G HN 1.343 nan 8.290 nan 0.000 0.654 216 G N -0.842 107.983 108.800 0.042 0.000 2.470 216 G HA2 0.028 3.989 3.960 0.001 0.000 0.220 216 G HA3 0.028 3.989 3.960 0.001 0.000 0.220 216 G C 1.236 176.187 174.900 0.086 0.000 1.121 216 G CA 1.547 46.677 45.100 0.051 0.000 0.766 216 G HN 0.781 nan 8.290 nan 0.000 0.553 217 Q N 0.322 120.203 119.800 0.136 0.000 2.247 217 Q HA 0.094 4.435 4.340 0.001 0.000 0.204 217 Q C 2.389 178.505 176.000 0.193 0.000 0.872 217 Q CA 0.439 56.354 55.803 0.187 0.000 0.951 217 Q CB 0.569 29.509 28.738 0.337 0.000 1.099 217 Q HN 0.581 nan 8.270 nan 0.000 0.501 218 S N 0.515 116.323 115.700 0.179 0.000 2.414 218 S HA -0.107 4.363 4.470 0.001 0.000 0.227 218 S C 1.857 176.545 174.600 0.147 0.000 1.022 218 S CA 0.593 58.915 58.200 0.204 0.000 0.958 218 S CB -0.008 63.343 63.200 0.253 0.000 0.797 218 S HN 0.203 nan 8.310 nan 0.000 0.493 219 K N 1.744 122.238 120.400 0.157 0.000 2.063 219 K HA -0.073 4.247 4.320 0.001 0.000 0.208 219 K C 2.251 178.800 176.600 -0.085 0.000 1.048 219 K CA 1.733 58.042 56.287 0.037 0.000 0.928 219 K CB -0.552 32.000 32.500 0.087 0.000 0.713 219 K HN 0.712 nan 8.250 nan 0.000 0.442 220 I N -0.904 119.616 120.570 -0.083 0.000 2.454 220 I HA -0.141 4.030 4.170 0.001 0.000 0.254 220 I C 1.529 177.533 176.117 -0.188 0.000 1.156 220 I CA 1.289 62.501 61.300 -0.147 0.000 1.433 220 I CB -0.376 37.510 38.000 -0.189 0.000 1.082 220 I HN -0.020 nan 8.210 nan 0.000 0.432 221 V N -2.478 117.330 119.914 -0.176 0.000 3.477 221 V HA 0.202 4.322 4.120 0.001 0.000 0.297 221 V C 2.132 178.154 176.094 -0.120 0.000 1.433 221 V CA 0.065 62.269 62.300 -0.159 0.000 1.052 221 V CB -0.237 31.499 31.823 -0.145 0.000 0.895 221 V HN 0.284 nan 8.190 nan 0.000 0.438 222 K N 1.352 121.649 120.400 -0.173 0.000 2.077 222 K HA -0.260 4.061 4.320 0.001 0.000 0.213 222 K C 1.401 177.942 176.600 -0.099 0.000 1.051 222 K CA 2.499 58.624 56.287 -0.270 0.000 0.929 222 K CB -0.151 32.042 32.500 -0.512 0.000 0.715 222 K HN 0.545 nan 8.250 nan 0.000 0.451 223 D N -0.341 120.003 120.400 -0.093 0.000 2.349 223 D HA -0.027 4.614 4.640 0.001 0.000 0.224 223 D C 1.263 177.541 176.300 -0.036 0.000 1.029 223 D CA 0.706 54.680 54.000 -0.043 0.000 0.879 223 D CB 0.237 40.995 40.800 -0.070 0.000 0.906 223 D HN 0.404 nan 8.370 nan 0.000 0.528 224 M N -0.381 119.191 119.600 -0.047 0.000 2.421 224 M HA 0.210 4.690 4.480 0.001 0.000 0.258 224 M C 0.351 176.634 176.300 -0.028 0.000 1.122 224 M CA 0.354 55.616 55.300 -0.062 0.000 1.078 224 M CB 1.181 33.715 32.600 -0.109 0.000 1.380 224 M HN -0.194 nan 8.290 nan 0.000 0.499 225 I N 0.417 121.004 120.570 0.028 0.000 2.433 225 I HA 0.287 4.457 4.170 0.001 0.000 0.292 225 I C -0.013 176.206 176.117 0.171 0.000 1.001 225 I CA -0.911 60.430 61.300 0.069 0.000 1.119 225 I CB 1.686 39.723 38.000 0.062 0.000 1.289 225 I HN -0.041 nan 8.210 nan 0.000 0.438 226 K N 6.574 127.039 120.400 0.109 0.000 2.416 226 K HA 0.148 4.469 4.320 0.001 0.000 0.283 226 K C -0.829 175.865 176.600 0.158 0.000 1.037 226 K CA 0.132 56.469 56.287 0.084 0.000 0.995 226 K CB 0.317 32.837 32.500 0.034 0.000 0.938 226 K HN 0.759 nan 8.250 nan 0.000 0.475 227 H N 1.388 120.464 119.070 0.010 0.000 3.064 227 H HA 0.206 4.763 4.556 0.001 0.000 0.352 227 H C -0.801 174.541 175.328 0.023 0.000 1.260 227 H CA -0.817 55.244 56.048 0.022 0.000 1.160 227 H CB 1.343 31.132 29.762 0.046 0.000 1.879 227 H HN 0.510 nan 8.280 nan 0.000 0.544 228 E N 1.299 121.521 120.200 0.036 0.000 2.389 228 E HA 0.376 4.726 4.350 0.001 0.000 0.199 228 E C -0.039 176.585 176.600 0.040 0.000 0.978 228 E CA 0.382 56.773 56.400 -0.014 0.000 0.912 228 E CB 0.912 30.625 29.700 0.022 0.000 0.907 228 E HN 0.494 nan 8.360 nan 0.000 0.494 229 I N 0.272 120.921 120.570 0.132 0.000 2.569 229 I HA 0.309 4.480 4.170 0.001 0.000 0.290 229 I C -1.381 174.897 176.117 0.268 0.000 1.088 229 I CA -1.044 60.304 61.300 0.081 0.000 1.047 229 I CB 2.130 39.982 38.000 -0.247 0.000 1.237 229 I HN -0.166 nan 8.210 nan 0.000 0.421 230 F N 5.972 125.984 119.950 0.103 0.000 2.460 230 F HA 0.534 5.062 4.527 0.001 0.000 0.341 230 F C -0.934 174.882 175.800 0.026 0.000 1.130 230 F CA -0.468 57.559 58.000 0.045 0.000 0.962 230 F CB 0.970 40.016 39.000 0.075 0.000 1.171 230 F HN 0.327 nan 8.300 nan 0.000 0.436 231 D N 5.099 125.206 120.400 -0.488 0.000 2.336 231 D HA 0.151 4.791 4.640 0.001 0.000 0.248 231 D C 0.307 176.345 176.300 -0.437 0.000 1.326 231 D CA -0.088 53.713 54.000 -0.331 0.000 0.973 231 D CB 0.989 41.762 40.800 -0.045 0.000 1.255 231 D HN 0.730 nan 8.370 nan 0.000 0.558 232 E N 0.945 120.816 120.200 -0.548 0.000 2.338 232 E HA -0.093 4.257 4.350 0.001 0.000 0.197 232 E C 0.230 176.686 176.600 -0.240 0.000 1.007 232 E CA 0.684 56.846 56.400 -0.397 0.000 0.849 232 E CB 0.455 29.964 29.700 -0.319 0.000 0.774 232 E HN 0.356 nan 8.360 nan 0.000 0.506 233 D N 0.043 120.309 120.400 -0.223 0.000 2.342 233 D HA 0.001 4.642 4.640 0.001 0.000 0.221 233 D C 1.460 177.625 176.300 -0.226 0.000 1.101 233 D CA -0.052 53.791 54.000 -0.262 0.000 0.837 233 D CB 0.344 40.922 40.800 -0.369 0.000 0.938 233 D HN 0.089 nan 8.370 nan 0.000 0.508 234 L N 0.860 122.010 121.223 -0.121 0.000 2.013 234 L HA -0.208 4.133 4.340 0.001 0.000 0.212 234 L C 2.076 178.935 176.870 -0.020 0.000 1.073 234 L CA 1.820 56.651 54.840 -0.015 0.000 0.753 234 L CB -0.791 41.287 42.059 0.033 0.000 0.890 234 L HN -0.047 nan 8.230 nan 0.000 0.432 235 T N -0.213 114.309 114.554 -0.053 0.000 2.708 235 T HA -0.133 4.218 4.350 0.001 0.000 0.266 235 T C 1.974 176.642 174.700 -0.053 0.000 1.037 235 T CA 1.522 63.599 62.100 -0.039 0.000 1.146 235 T CB -0.246 68.589 68.868 -0.054 0.000 0.865 235 T HN 0.167 nan 8.240 nan 0.000 0.435 236 I N 1.374 121.871 120.570 -0.121 0.000 2.286 236 I HA -0.100 4.071 4.170 0.001 0.000 0.248 236 I C 2.302 178.343 176.117 -0.126 0.000 1.115 236 I CA 1.401 62.622 61.300 -0.132 0.000 1.392 236 I CB -0.815 37.059 38.000 -0.211 0.000 1.065 236 I HN 0.302 nan 8.210 nan 0.000 0.418 237 K N 0.489 120.743 120.400 -0.243 0.000 2.103 237 K HA -0.147 4.174 4.320 0.001 0.000 0.207 237 K C 2.129 178.857 176.600 0.214 0.000 1.048 237 K CA 1.489 57.738 56.287 -0.064 0.000 0.930 237 K CB -0.469 32.017 32.500 -0.024 0.000 0.716 237 K HN 0.426 nan 8.250 nan 0.000 0.444 238 G N 0.577 109.485 108.800 0.181 0.000 2.408 238 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 238 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 238 G C 1.534 176.549 174.900 0.191 0.000 1.150 238 G CA 0.512 45.751 45.100 0.233 0.000 0.776 238 G HN 0.085 nan 8.290 nan 0.000 0.542 239 V N 0.055 120.036 119.914 0.111 0.000 2.295 239 V HA -0.226 3.894 4.120 0.001 0.000 0.246 239 V C 2.267 178.429 176.094 0.114 0.000 1.049 239 V CA 1.881 64.228 62.300 0.079 0.000 1.024 239 V CB -0.778 31.071 31.823 0.042 0.000 0.648 239 V HN 0.519 nan 8.190 nan 0.000 0.447 240 Y N 0.527 120.882 120.300 0.091 0.000 2.097 240 Y HA -0.288 4.262 4.550 0.001 0.000 0.282 240 Y C 2.797 178.697 175.900 0.001 0.000 1.152 240 Y CA 2.229 60.390 58.100 0.102 0.000 1.136 240 Y CB -0.454 38.079 38.460 0.122 0.000 0.975 240 Y HN 0.317 nan 8.280 nan 0.000 0.498 241 H N -1.107 118.010 119.070 0.079 0.000 2.353 241 H HA -0.200 4.356 4.556 0.001 0.000 0.300 241 H C 2.164 177.411 175.328 -0.136 0.000 1.090 241 H CA 1.915 57.930 56.048 -0.054 0.000 1.327 241 H CB -0.928 28.911 29.762 0.129 0.000 1.383 241 H HN 0.516 nan 8.280 nan 0.000 0.508 242 F N 0.842 120.761 119.950 -0.052 0.000 2.146 242 F HA -0.188 4.340 4.527 0.001 0.000 0.298 242 F C 2.374 177.998 175.800 -0.294 0.000 1.096 242 F CA 1.233 59.165 58.000 -0.113 0.000 1.275 242 F CB -0.357 38.602 39.000 -0.069 0.000 1.008 242 F HN 0.071 nan 8.300 nan 0.000 0.480 243 C N -0.773 118.314 119.300 -0.354 0.000 2.507 243 C HA 0.080 4.541 4.460 0.001 0.000 0.280 243 C C 1.830 176.090 174.990 -1.217 0.000 1.345 243 C CA 0.345 58.837 59.018 -0.877 0.000 1.736 243 C CB -1.168 25.801 27.740 -1.284 0.000 2.060 243 C HN 0.471 nan 8.230 nan 0.000 0.498 244 F N 0.371 119.968 119.950 -0.588 0.000 2.798 244 F HA 0.357 4.885 4.527 0.001 0.000 0.328 244 F C 1.510 176.900 175.800 -0.683 0.000 1.098 244 F CA -0.414 57.132 58.000 -0.756 0.000 1.172 244 F CB -0.962 37.263 39.000 -1.291 0.000 1.072 244 F HN 0.124 nan 8.300 nan 0.000 0.555 245 G N 0.000 108.493 108.800 -0.511 0.000 5.446 245 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 245 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 245 G CA 0.000 44.962 45.100 -0.231 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925