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 3fh6_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASVQLQNVTK AWGEVVVSKD INLDIHEGEF VVFVGPSGCG KSTLLRMIAG DATA SEQUENCE LETITSGDLF IGEKRMNDTP PAERGVGMVF QSYALYPHLS VAENMSFGLK DATA SEQUENCE LAGAKKEVIN QRVNQVAEVL QLAHLLDRKP KALSGGQRQR VAIGRTLVAE DATA SEQUENCE PSVFLLDEPL SNLDAALRVQ MRIEISRLHK RLGRTMIYVT HDQVEAMTLA DATA SEQUENCE DKIVVLDAGR VAQVGKPLEL YHYPADRFVA GFIGSPKMNF LPVKVTATAI DATA SEQUENCE DQVQVELPMP NRQQVWLPVE SRDVQVGANM SLGIRPEHLL PSDIADVILE DATA SEQUENCE GEVQVVEQLG NETQIHIQIP SIRQNLVYRQ NDVVLVEEGA TFAIGLPPER DATA SEQUENCE CHLFREDGTA CRRLHKEPGV A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.631 177.584 0.078 0.000 1.274 2 A CA 0.000 52.078 52.037 0.068 0.000 0.836 2 A CB 0.000 19.044 19.000 0.073 0.000 0.831 3 S N -0.001 115.744 115.700 0.074 0.000 2.611 3 S HA 0.638 5.108 4.470 0.000 0.000 0.252 3 S C 0.448 175.090 174.600 0.071 0.000 1.369 3 S CA 0.547 58.792 58.200 0.075 0.000 0.975 3 S CB 1.380 64.611 63.200 0.051 0.000 0.937 3 S HN 2.135 nan 8.310 nan 0.000 0.584 4 V N 0.545 120.495 119.914 0.060 0.000 3.279 4 V HA 0.690 4.810 4.120 0.000 0.000 0.281 4 V C -2.031 174.102 176.094 0.065 0.000 1.601 4 V CA 0.029 62.379 62.300 0.083 0.000 1.044 4 V CB 1.391 33.268 31.823 0.090 0.000 1.205 4 V HN 1.467 nan 8.190 nan 0.000 0.464 5 Q N 2.672 122.541 119.800 0.115 0.000 2.973 5 Q HA 0.602 4.942 4.340 0.000 0.000 0.313 5 Q C -2.428 173.668 176.000 0.160 0.000 0.860 5 Q CA -0.873 54.991 55.803 0.101 0.000 0.780 5 Q CB 1.874 30.636 28.738 0.040 0.000 1.485 5 Q HN 0.659 nan 8.270 nan 0.000 0.453 6 L N -0.266 121.031 121.223 0.123 0.000 2.341 6 L HA 0.560 4.900 4.340 0.000 0.000 0.254 6 L C -1.134 175.803 176.870 0.113 0.000 1.040 6 L CA -0.287 54.620 54.840 0.112 0.000 0.837 6 L CB 2.362 44.452 42.059 0.052 0.000 1.425 6 L HN 0.753 nan 8.230 nan 0.000 0.414 7 Q N 1.729 121.583 119.800 0.089 0.000 3.660 7 Q HA 0.297 4.637 4.340 0.000 0.000 0.194 7 Q C -1.112 174.910 176.000 0.036 0.000 0.872 7 Q CA -0.227 55.625 55.803 0.082 0.000 0.756 7 Q CB 0.685 29.520 28.738 0.161 0.000 1.443 7 Q HN 0.695 nan 8.270 nan 0.000 0.460 8 N N -0.194 118.514 118.700 0.014 0.000 2.740 8 N HA -0.157 4.583 4.740 0.000 0.000 0.248 8 N C 0.068 175.567 175.510 -0.019 0.000 1.062 8 N CA 0.721 53.768 53.050 -0.005 0.000 0.704 8 N CB -1.253 37.233 38.487 -0.001 0.000 0.968 8 N HN 0.242 nan 8.380 nan 0.000 0.547 9 V N -0.064 119.837 119.914 -0.022 0.000 3.566 9 V HA 0.315 4.435 4.120 0.000 0.000 0.301 9 V C 1.287 177.347 176.094 -0.057 0.000 1.105 9 V CA 0.404 62.680 62.300 -0.041 0.000 1.142 9 V CB 1.293 33.094 31.823 -0.036 0.000 1.107 9 V HN 0.454 nan 8.190 nan 0.000 0.481 10 T N 0.653 115.160 114.554 -0.078 0.000 2.686 10 T HA 0.603 4.953 4.350 0.000 0.000 0.308 10 T C -1.137 173.474 174.700 -0.148 0.000 1.667 10 T CA -0.935 61.105 62.100 -0.101 0.000 0.987 10 T CB 1.999 70.815 68.868 -0.087 0.000 1.652 10 T HN 0.760 nan 8.240 nan 0.000 0.496 11 K N -0.330 119.954 120.400 -0.195 0.000 2.625 11 K HA 0.796 5.116 4.320 0.000 0.000 0.284 11 K C -2.214 174.189 176.600 -0.327 0.000 0.984 11 K CA -0.262 55.835 56.287 -0.317 0.000 0.865 11 K CB 1.906 34.139 32.500 -0.444 0.000 1.468 11 K HN 1.119 nan 8.250 nan 0.000 0.407 12 A N 2.308 124.882 122.820 -0.411 0.000 2.517 12 A HA 0.252 4.573 4.320 0.000 0.000 0.300 12 A C -1.658 175.841 177.584 -0.142 0.000 1.225 12 A CA -0.657 51.226 52.037 -0.257 0.000 0.883 12 A CB -0.532 18.394 19.000 -0.123 0.000 1.459 12 A HN 0.667 nan 8.150 nan 0.000 0.437 13 W N 3.034 124.332 121.300 -0.004 0.000 1.078 13 W HA 0.298 4.958 4.660 0.000 0.000 0.571 13 W C 1.516 178.032 176.519 -0.004 0.000 0.567 13 W CA 1.308 58.651 57.345 -0.003 0.000 2.640 13 W CB -0.159 29.300 29.460 -0.002 0.000 1.007 13 W HN 1.478 nan 8.180 nan 0.000 0.168 14 G N 0.959 109.860 108.800 0.168 0.000 3.181 14 G HA2 -0.533 3.427 3.960 0.000 0.000 0.322 14 G HA3 -0.533 3.427 3.960 0.000 0.000 0.322 14 G C 1.080 176.021 174.900 0.068 0.000 1.246 14 G CA 0.931 46.089 45.100 0.098 0.000 0.989 14 G HN 0.431 nan 8.290 nan 0.000 0.607 15 E N 0.496 120.743 120.200 0.078 0.000 2.028 15 E HA 0.069 4.419 4.350 0.000 0.000 0.191 15 E C 1.753 178.388 176.600 0.058 0.000 0.988 15 E CA 1.292 57.725 56.400 0.055 0.000 0.799 15 E CB -0.233 29.498 29.700 0.051 0.000 0.755 15 E HN 0.631 nan 8.360 nan 0.000 0.447 16 V N 3.017 122.997 119.914 0.110 0.000 2.107 16 V HA -0.053 4.067 4.120 0.000 0.000 0.229 16 V C 0.339 176.455 176.094 0.036 0.000 1.545 16 V CA 0.167 62.545 62.300 0.130 0.000 1.546 16 V CB -0.620 31.380 31.823 0.295 0.000 1.542 16 V HN 0.112 nan 8.190 nan 0.000 0.492 17 V N 2.560 122.464 119.914 -0.018 0.000 2.085 17 V HA 0.015 4.135 4.120 0.000 0.000 0.282 17 V C 1.104 177.143 176.094 -0.091 0.000 1.787 17 V CA 0.371 62.622 62.300 -0.081 0.000 1.715 17 V CB 0.435 32.222 31.823 -0.059 0.000 1.501 17 V HN 0.597 nan 8.190 nan 0.000 0.506 18 V N 2.605 122.454 119.914 -0.110 0.000 2.743 18 V HA 0.246 4.366 4.120 0.000 0.000 0.356 18 V C 0.777 176.807 176.094 -0.107 0.000 1.594 18 V CA 0.776 63.028 62.300 -0.079 0.000 1.652 18 V CB -0.218 31.596 31.823 -0.014 0.000 1.389 18 V HN 0.824 nan 8.190 nan 0.000 0.514 19 S N 1.418 117.051 115.700 -0.112 0.000 2.539 19 S HA 0.136 4.606 4.470 0.000 0.000 0.176 19 S C -0.203 174.344 174.600 -0.090 0.000 0.829 19 S CA -0.788 57.350 58.200 -0.104 0.000 0.990 19 S CB 0.056 63.173 63.200 -0.138 0.000 1.717 19 S HN 0.473 nan 8.310 nan 0.000 0.519 20 K N 4.057 124.413 120.400 -0.074 0.000 2.021 20 K HA 0.120 4.440 4.320 0.000 0.000 0.238 20 K C 0.273 176.843 176.600 -0.051 0.000 1.149 20 K CA 0.410 56.660 56.287 -0.061 0.000 1.105 20 K CB -0.906 31.562 32.500 -0.054 0.000 1.246 20 K HN 0.502 nan 8.250 nan 0.000 0.307 21 D N 1.860 122.230 120.400 -0.050 0.000 2.686 21 D HA -0.262 4.378 4.640 0.000 0.000 0.235 21 D C 0.173 176.453 176.300 -0.034 0.000 1.160 21 D CA 1.294 55.272 54.000 -0.038 0.000 0.645 21 D CB -2.199 38.584 40.800 -0.029 0.000 1.039 21 D HN 0.572 nan 8.370 nan 0.000 0.423 22 I N -4.739 115.806 120.570 -0.041 0.000 3.473 22 I HA 0.385 4.555 4.170 0.000 0.000 0.251 22 I C 0.704 176.804 176.117 -0.028 0.000 1.240 22 I CA -0.350 60.925 61.300 -0.042 0.000 1.030 22 I CB 0.246 38.213 38.000 -0.055 0.000 1.541 22 I HN 0.165 nan 8.210 nan 0.000 0.805 23 N N 0.215 118.898 118.700 -0.030 0.000 3.265 23 N HA 0.672 5.412 4.740 0.000 0.000 0.235 23 N C -1.452 174.049 175.510 -0.016 0.000 1.343 23 N CA -0.500 52.544 53.050 -0.011 0.000 0.904 23 N CB 2.476 40.960 38.487 -0.004 0.000 1.492 23 N HN 0.631 nan 8.380 nan 0.000 0.504 24 L N 0.076 121.300 121.223 0.001 0.000 3.119 24 L HA 0.345 4.685 4.340 0.000 0.000 0.283 24 L C -1.612 175.256 176.870 -0.003 0.000 1.028 24 L CA -0.555 54.285 54.840 0.000 0.000 0.975 24 L CB 2.011 44.071 42.059 0.003 0.000 1.543 24 L HN 0.447 nan 8.230 nan 0.000 0.390 25 D N 1.337 121.723 120.400 -0.023 0.000 3.250 25 D HA 0.330 4.970 4.640 0.000 0.000 0.252 25 D C -0.721 175.473 176.300 -0.177 0.000 1.342 25 D CA -0.034 53.899 54.000 -0.113 0.000 0.807 25 D CB 0.700 41.406 40.800 -0.157 0.000 1.449 25 D HN 0.270 nan 8.370 nan 0.000 0.610 26 I N 2.545 123.090 120.570 -0.043 0.000 2.349 26 I HA 0.054 4.225 4.170 0.000 0.000 0.302 26 I C 0.827 176.974 176.117 0.049 0.000 1.180 26 I CA -0.175 61.157 61.300 0.053 0.000 1.405 26 I CB -0.387 37.691 38.000 0.130 0.000 1.474 26 I HN 0.109 nan 8.210 nan 0.000 0.632 27 H N 2.682 121.802 119.070 0.083 0.000 2.765 27 H HA 0.019 4.575 4.556 0.000 0.000 0.385 27 H C 0.564 175.943 175.328 0.084 0.000 1.562 27 H CA -0.218 55.873 56.048 0.072 0.000 1.473 27 H CB 0.278 30.077 29.762 0.062 0.000 1.536 27 H HN 0.545 nan 8.280 nan 0.000 0.610 28 E N -0.131 120.204 120.200 0.225 0.000 2.435 28 E HA 0.094 4.444 4.350 0.000 0.000 0.256 28 E C 1.486 178.178 176.600 0.153 0.000 1.245 28 E CA 0.697 57.187 56.400 0.149 0.000 0.989 28 E CB -0.221 29.543 29.700 0.108 0.000 0.983 28 E HN 0.757 nan 8.360 nan 0.000 0.480 29 G N 0.759 109.633 108.800 0.124 0.000 2.366 29 G HA2 -0.410 3.550 3.960 0.000 0.000 0.263 29 G HA3 -0.410 3.550 3.960 0.000 0.000 0.263 29 G C 0.381 175.449 174.900 0.278 0.000 0.986 29 G CA 1.064 46.241 45.100 0.129 0.000 0.632 29 G HN 0.612 nan 8.290 nan 0.000 0.555 30 E N -1.214 119.143 120.200 0.262 0.000 2.563 30 E HA 0.400 4.750 4.350 0.000 0.000 0.260 30 E C -0.332 176.491 176.600 0.372 0.000 1.391 30 E CA 0.315 56.894 56.400 0.297 0.000 1.079 30 E CB 0.294 30.142 29.700 0.247 0.000 0.984 30 E HN 0.428 nan 8.360 nan 0.000 0.563 31 F N 0.640 120.624 119.950 0.058 0.000 2.946 31 F HA 0.173 4.700 4.527 0.000 0.000 0.399 31 F C -1.094 174.681 175.800 -0.042 0.000 1.269 31 F CA -0.394 57.551 58.000 -0.092 0.000 1.165 31 F CB -0.256 38.420 39.000 -0.541 0.000 2.380 31 F HN 0.051 nan 8.300 nan 0.000 0.589 32 V N 2.573 122.670 119.914 0.305 0.000 3.441 32 V HA 0.681 4.801 4.120 0.000 0.000 0.300 32 V C 0.253 176.516 176.094 0.282 0.000 1.091 32 V CA 0.192 62.672 62.300 0.299 0.000 1.099 32 V CB 1.355 33.384 31.823 0.343 0.000 1.138 32 V HN 0.522 nan 8.190 nan 0.000 0.471 33 V N -1.516 118.593 119.914 0.325 0.000 3.258 33 V HA 0.691 4.811 4.120 0.000 0.000 0.299 33 V C -1.303 175.179 176.094 0.647 0.000 1.376 33 V CA -0.901 61.534 62.300 0.225 0.000 1.063 33 V CB 1.988 33.856 31.823 0.076 0.000 1.103 33 V HN 0.657 nan 8.190 nan 0.000 0.451 34 F N 0.511 120.531 119.950 0.116 0.000 2.706 34 F HA 0.976 5.503 4.527 0.000 0.000 0.328 34 F C -0.071 175.810 175.800 0.136 0.000 1.123 34 F CA -0.769 57.301 58.000 0.116 0.000 0.978 34 F CB 2.373 41.436 39.000 0.105 0.000 1.404 34 F HN 0.855 nan 8.300 nan 0.000 0.497 35 V N -1.207 118.934 119.914 0.378 0.000 3.300 35 V HA 1.000 5.120 4.120 0.000 0.000 0.289 35 V C -1.123 175.121 176.094 0.251 0.000 1.533 35 V CA -0.445 62.059 62.300 0.340 0.000 1.059 35 V CB 1.293 33.389 31.823 0.455 0.000 1.161 35 V HN 1.378 nan 8.190 nan 0.000 0.462 36 G N 0.759 109.667 108.800 0.180 0.000 2.376 36 G HA2 0.586 4.546 3.960 0.000 0.000 0.302 36 G HA3 0.586 4.546 3.960 0.000 0.000 0.302 36 G C -3.607 171.280 174.900 -0.021 0.000 1.586 36 G CA -0.130 44.958 45.100 -0.021 0.000 0.907 36 G HN 0.834 nan 8.290 nan 0.000 0.655 37 P HA 0.334 nan 4.420 nan 0.000 0.280 37 P C 0.834 178.160 177.300 0.042 0.000 1.278 37 P CA -0.210 62.849 63.100 -0.068 0.000 0.787 37 P CB 0.407 32.084 31.700 -0.039 0.000 1.163 38 S N -1.032 114.688 115.700 0.034 0.000 2.612 38 S HA 0.326 4.796 4.470 0.000 0.000 0.253 38 S C 1.204 175.838 174.600 0.057 0.000 1.346 38 S CA 0.988 59.233 58.200 0.074 0.000 0.976 38 S CB -0.997 62.232 63.200 0.049 0.000 0.949 38 S HN 0.894 nan 8.310 nan 0.000 0.584 39 G N -0.611 108.226 108.800 0.061 0.000 2.225 39 G HA2 -0.322 3.638 3.960 0.000 0.000 0.267 39 G HA3 -0.322 3.638 3.960 0.000 0.000 0.267 39 G C 0.951 175.880 174.900 0.050 0.000 1.024 39 G CA 0.651 45.779 45.100 0.047 0.000 0.784 39 G HN 1.092 nan 8.290 nan 0.000 0.507 40 C N -1.970 117.378 119.300 0.080 0.000 2.413 40 C HA 0.358 4.818 4.460 0.000 0.000 0.278 40 C C 2.912 177.951 174.990 0.082 0.000 1.224 40 C CA 1.704 60.779 59.018 0.093 0.000 1.732 40 C CB -1.080 26.739 27.740 0.131 0.000 2.050 40 C HN 2.464 nan 8.230 nan 0.000 0.463 41 G N 0.615 109.471 108.800 0.093 0.000 2.162 41 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 41 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 41 G C 0.862 175.828 174.900 0.109 0.000 0.976 41 G CA 0.830 45.986 45.100 0.093 0.000 0.655 41 G HN 0.723 nan 8.290 nan 0.000 0.533 42 K N 0.824 121.304 120.400 0.133 0.000 2.032 42 K HA -0.125 4.195 4.320 0.000 0.000 0.209 42 K C 2.919 179.613 176.600 0.157 0.000 1.048 42 K CA 1.925 58.329 56.287 0.195 0.000 0.927 42 K CB -0.377 32.242 32.500 0.198 0.000 0.712 42 K HN 0.614 nan 8.250 nan 0.000 0.441 43 S N 1.062 116.822 115.700 0.100 0.000 2.368 43 S HA -0.224 4.246 4.470 0.000 0.000 0.226 43 S C 2.116 176.766 174.600 0.084 0.000 1.044 43 S CA 2.078 60.316 58.200 0.064 0.000 1.062 43 S CB -1.235 62.005 63.200 0.067 0.000 0.931 43 S HN 0.250 nan 8.310 nan 0.000 0.440 44 T N 4.256 118.875 114.554 0.109 0.000 2.594 44 T HA -0.193 4.157 4.350 0.000 0.000 0.266 44 T C 1.770 176.519 174.700 0.081 0.000 1.070 44 T CA 2.076 64.237 62.100 0.102 0.000 1.166 44 T CB -1.044 67.870 68.868 0.076 0.000 0.862 44 T HN 0.412 nan 8.240 nan 0.000 0.436 45 L N 0.051 121.340 121.223 0.109 0.000 1.990 45 L HA -0.130 4.210 4.340 0.000 0.000 0.213 45 L C 2.602 179.538 176.870 0.109 0.000 1.072 45 L CA 1.173 56.096 54.840 0.137 0.000 0.755 45 L CB -1.068 41.161 42.059 0.284 0.000 0.889 45 L HN 0.148 nan 8.230 nan 0.000 0.432 46 L N 0.005 121.277 121.223 0.083 0.000 1.991 46 L HA -0.277 4.063 4.340 0.000 0.000 0.221 46 L C 2.956 179.824 176.870 -0.003 0.000 1.079 46 L CA 1.980 56.815 54.840 -0.008 0.000 0.778 46 L CB -0.581 41.432 42.059 -0.077 0.000 0.893 46 L HN 0.138 nan 8.230 nan 0.000 0.437 47 R N -1.434 119.079 120.500 0.023 0.000 2.094 47 R HA -0.206 4.134 4.340 0.000 0.000 0.239 47 R C 2.229 178.550 176.300 0.035 0.000 1.137 47 R CA 1.851 57.976 56.100 0.042 0.000 0.943 47 R CB -0.525 29.826 30.300 0.085 0.000 0.850 47 R HN 0.346 nan 8.270 nan 0.000 0.433 48 M N 0.415 120.036 119.600 0.034 0.000 2.103 48 M HA -0.264 4.217 4.480 0.000 0.000 0.255 48 M C 2.435 178.741 176.300 0.010 0.000 1.074 48 M CA 1.880 57.188 55.300 0.013 0.000 1.090 48 M CB -0.806 31.797 32.600 0.005 0.000 1.325 48 M HN 0.195 nan 8.290 nan 0.000 0.403 49 I N 0.034 120.617 120.570 0.021 0.000 2.099 49 I HA -0.282 3.888 4.170 0.000 0.000 0.239 49 I C 2.773 178.890 176.117 -0.000 0.000 1.066 49 I CA 1.415 62.725 61.300 0.017 0.000 1.324 49 I CB -0.723 37.294 38.000 0.029 0.000 1.037 49 I HN 0.277 nan 8.210 nan 0.000 0.401 50 A N 0.001 122.816 122.820 -0.009 0.000 1.824 50 A HA -0.018 4.302 4.320 0.000 0.000 0.215 50 A C 2.076 179.662 177.584 0.002 0.000 1.209 50 A CA 2.482 54.511 52.037 -0.014 0.000 0.614 50 A CB -1.052 17.938 19.000 -0.017 0.000 0.852 50 A HN 0.563 nan 8.150 nan 0.000 0.447 51 G N -2.642 106.169 108.800 0.018 0.000 3.990 51 G HA2 0.080 4.040 3.960 0.000 0.000 0.213 51 G HA3 0.080 4.040 3.960 0.000 0.000 0.213 51 G C 0.367 175.291 174.900 0.040 0.000 0.849 51 G CA 0.032 45.144 45.100 0.020 0.000 0.857 51 G HN 0.344 nan 8.290 nan 0.000 0.484 52 L N 1.475 122.733 121.223 0.060 0.000 3.461 52 L HA 0.503 4.844 4.340 0.000 0.000 0.246 52 L C 0.525 177.453 176.870 0.097 0.000 1.454 52 L CA 0.667 55.556 54.840 0.083 0.000 1.091 52 L CB -0.574 41.554 42.059 0.115 0.000 1.512 52 L HN 0.411 nan 8.230 nan 0.000 0.444 53 E N -0.461 119.790 120.200 0.085 0.000 1.905 53 E HA 0.291 4.641 4.350 0.000 0.000 0.237 53 E C -1.160 175.474 176.600 0.056 0.000 1.712 53 E CA -0.248 56.218 56.400 0.110 0.000 1.018 53 E CB 0.725 30.499 29.700 0.123 0.000 1.475 53 E HN 0.092 nan 8.360 nan 0.000 0.545 54 T N -0.617 113.952 114.554 0.025 0.000 2.900 54 T HA 0.569 4.920 4.350 0.000 0.000 0.303 54 T C -0.403 174.256 174.700 -0.068 0.000 1.142 54 T CA -0.769 61.322 62.100 -0.015 0.000 1.007 54 T CB 0.763 69.633 68.868 0.003 0.000 1.156 54 T HN 0.372 nan 8.240 nan 0.000 0.490 55 I N 2.787 123.317 120.570 -0.066 0.000 2.532 55 I HA 0.125 4.296 4.170 0.000 0.000 0.302 55 I C 1.908 177.971 176.117 -0.090 0.000 1.176 55 I CA 0.229 61.478 61.300 -0.084 0.000 1.975 55 I CB -1.468 36.481 38.000 -0.085 0.000 1.536 55 I HN 0.806 nan 8.210 nan 0.000 0.919 56 T N 0.455 114.939 114.554 -0.117 0.000 2.714 56 T HA -0.201 4.149 4.350 0.000 0.000 0.268 56 T C 1.007 175.657 174.700 -0.084 0.000 1.036 56 T CA 1.992 64.025 62.100 -0.111 0.000 1.148 56 T CB -0.033 68.740 68.868 -0.160 0.000 0.856 56 T HN 0.624 nan 8.240 nan 0.000 0.462 57 S N -2.813 112.837 115.700 -0.082 0.000 2.703 57 S HA 0.522 4.992 4.470 0.000 0.000 0.273 57 S C 0.163 174.727 174.600 -0.060 0.000 1.178 57 S CA 0.263 58.424 58.200 -0.064 0.000 0.838 57 S CB 1.050 64.216 63.200 -0.056 0.000 1.178 57 S HN 0.905 nan 8.310 nan 0.000 0.494 58 G N 1.438 110.212 108.800 -0.044 0.000 2.547 58 G HA2 -0.035 3.925 3.960 0.000 0.000 0.271 58 G HA3 -0.035 3.925 3.960 0.000 0.000 0.271 58 G C -0.924 173.945 174.900 -0.051 0.000 1.209 58 G CA 0.737 45.817 45.100 -0.032 0.000 0.959 58 G HN 0.973 nan 8.290 nan 0.000 0.563 59 D N -1.561 118.804 120.400 -0.058 0.000 2.738 59 D HA 0.680 5.320 4.640 0.000 0.000 0.308 59 D C -0.867 175.324 176.300 -0.183 0.000 1.311 59 D CA 0.439 54.346 54.000 -0.157 0.000 0.799 59 D CB 1.703 42.416 40.800 -0.146 0.000 1.332 59 D HN 1.385 nan 8.370 nan 0.000 0.441 60 L N -0.820 120.099 121.223 -0.507 0.000 2.869 60 L HA 0.774 5.114 4.340 0.000 0.000 0.265 60 L C -2.115 174.278 176.870 -0.795 0.000 1.011 60 L CA -0.413 54.214 54.840 -0.355 0.000 0.913 60 L CB 1.863 43.831 42.059 -0.152 0.000 1.490 60 L HN 0.419 nan 8.230 nan 0.000 0.410 61 F N 1.702 121.652 119.950 -0.000 0.000 2.779 61 F HA 0.856 5.383 4.527 -0.000 0.000 0.316 61 F C -0.593 175.210 175.800 0.005 0.000 1.164 61 F CA -0.741 57.260 58.000 0.001 0.000 0.924 61 F CB 1.605 40.604 39.000 -0.002 0.000 1.348 61 F HN 0.480 nan 8.300 nan 0.000 0.467 62 I N -0.932 119.766 120.570 0.213 0.000 3.021 62 I HA 0.519 4.689 4.170 0.000 0.000 0.305 62 I C 0.545 176.724 176.117 0.104 0.000 1.434 62 I CA -0.351 61.020 61.300 0.120 0.000 0.969 62 I CB 1.966 40.010 38.000 0.072 0.000 1.328 62 I HN 0.820 nan 8.210 nan 0.000 0.486 63 G N 1.852 110.695 108.800 0.073 0.000 5.186 63 G HA2 -0.356 3.604 3.960 0.000 0.000 0.291 63 G HA3 -0.356 3.604 3.960 0.000 0.000 0.291 63 G C 0.596 175.531 174.900 0.059 0.000 1.394 63 G CA 1.711 46.846 45.100 0.058 0.000 1.121 63 G HN 0.817 nan 8.290 nan 0.000 0.802 64 E N -2.005 118.245 120.200 0.084 0.000 1.368 64 E HA 0.008 4.358 4.350 0.000 0.000 0.220 64 E C 0.127 176.823 176.600 0.161 0.000 1.057 64 E CA 0.326 56.764 56.400 0.063 0.000 1.187 64 E CB -0.215 29.492 29.700 0.011 0.000 4.589 64 E HN 0.487 nan 8.360 nan 0.000 0.729 65 K N 2.150 122.646 120.400 0.160 0.000 2.344 65 K HA 0.135 4.456 4.320 0.000 0.000 0.260 65 K C 0.265 177.044 176.600 0.299 0.000 0.988 65 K CA -0.068 56.342 56.287 0.205 0.000 0.909 65 K CB 0.500 33.063 32.500 0.106 0.000 0.968 65 K HN 0.074 nan 8.250 nan 0.000 0.505 66 R N 0.171 120.803 120.500 0.220 0.000 2.738 66 R HA 0.161 4.502 4.340 0.000 0.000 0.275 66 R C 0.546 176.795 176.300 -0.086 0.000 1.121 66 R CA 0.219 56.258 56.100 -0.102 0.000 1.207 66 R CB 0.377 30.578 30.300 -0.165 0.000 1.141 66 R HN 0.700 nan 8.270 nan 0.000 0.571 67 M N 1.272 120.773 119.600 -0.164 0.000 4.762 67 M HA -0.001 4.479 4.480 0.000 0.000 0.602 67 M C 0.101 176.350 176.300 -0.086 0.000 2.088 67 M CA 0.040 55.289 55.300 -0.085 0.000 0.521 67 M CB 0.092 32.668 32.600 -0.040 0.000 1.516 67 M HN 0.699 nan 8.290 nan 0.000 0.641 68 N N 1.438 120.067 118.700 -0.119 0.000 2.094 68 N HA -0.189 4.551 4.740 0.000 0.000 0.191 68 N C 0.822 176.300 175.510 -0.053 0.000 1.023 68 N CA 1.785 54.782 53.050 -0.088 0.000 0.857 68 N CB 0.126 38.556 38.487 -0.095 0.000 1.013 68 N HN 0.404 nan 8.380 nan 0.000 0.426 69 D N 1.057 121.425 120.400 -0.053 0.000 2.137 69 D HA -0.105 4.535 4.640 0.000 0.000 0.193 69 D C 0.827 177.116 176.300 -0.019 0.000 0.993 69 D CA 1.092 55.074 54.000 -0.032 0.000 0.846 69 D CB -1.142 39.640 40.800 -0.030 0.000 0.990 69 D HN 0.206 nan 8.370 nan 0.000 0.448 70 T N 2.739 117.282 114.554 -0.018 0.000 2.906 70 T HA 0.176 4.526 4.350 0.000 0.000 0.320 70 T C -1.943 172.754 174.700 -0.006 0.000 1.088 70 T CA -1.049 61.045 62.100 -0.009 0.000 1.120 70 T CB 0.760 69.624 68.868 -0.007 0.000 1.000 70 T HN 0.091 nan 8.240 nan 0.000 0.550 71 P HA 0.208 nan 4.420 nan 0.000 0.275 71 P C -2.133 175.172 177.300 0.007 0.000 1.266 71 P CA -1.654 61.450 63.100 0.007 0.000 0.793 71 P CB 0.071 31.778 31.700 0.012 0.000 1.074 72 P HA -0.219 nan 4.420 nan 0.000 0.216 72 P C 1.612 178.914 177.300 0.004 0.000 1.153 72 P CA 2.510 65.618 63.100 0.014 0.000 0.858 72 P CB -0.531 31.191 31.700 0.035 0.000 0.789 73 A N 0.144 122.969 122.820 0.008 0.000 1.852 73 A HA -0.229 4.091 4.320 0.000 0.000 0.217 73 A C 1.149 178.725 177.584 -0.014 0.000 1.215 73 A CA 1.702 53.737 52.037 -0.003 0.000 0.641 73 A CB -1.572 17.428 19.000 -0.001 0.000 0.838 73 A HN 0.182 nan 8.150 nan 0.000 0.450 74 E N 0.033 120.228 120.200 -0.010 0.000 2.222 74 E HA 0.309 4.659 4.350 0.000 0.000 0.312 74 E C 0.645 177.239 176.600 -0.010 0.000 1.263 74 E CA 0.229 56.623 56.400 -0.011 0.000 1.356 74 E CB -0.049 29.647 29.700 -0.006 0.000 1.180 74 E HN 0.535 nan 8.360 nan 0.000 0.494 75 R N -0.315 120.175 120.500 -0.016 0.000 2.570 75 R HA 0.125 4.465 4.340 0.000 0.000 0.203 75 R C 0.922 177.204 176.300 -0.031 0.000 0.968 75 R CA 0.317 56.408 56.100 -0.016 0.000 1.514 75 R CB 0.714 31.004 30.300 -0.016 0.000 1.719 75 R HN 0.441 nan 8.270 nan 0.000 0.503 76 G N 2.319 111.092 108.800 -0.046 0.000 2.179 76 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 76 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 76 G C 0.420 175.246 174.900 -0.123 0.000 1.010 76 G CA 0.615 45.670 45.100 -0.074 0.000 0.736 76 G HN 0.099 nan 8.290 nan 0.000 0.513 77 V N -0.485 119.365 119.914 -0.107 0.000 3.816 77 V HA 0.726 4.846 4.120 0.000 0.000 0.281 77 V C 1.335 177.295 176.094 -0.224 0.000 1.027 77 V CA 0.581 62.794 62.300 -0.145 0.000 1.032 77 V CB 1.085 32.855 31.823 -0.088 0.000 1.226 77 V HN 1.418 nan 8.190 nan 0.000 0.448 78 G N -0.519 108.127 108.800 -0.257 0.000 2.601 78 G HA2 0.637 4.597 3.960 0.000 0.000 0.291 78 G HA3 0.637 4.597 3.960 0.000 0.000 0.291 78 G C -1.324 173.442 174.900 -0.224 0.000 1.456 78 G CA -0.347 44.585 45.100 -0.279 0.000 0.804 78 G HN 0.692 nan 8.290 nan 0.000 0.499 79 M N -0.356 119.136 119.600 -0.180 0.000 3.196 79 M HA 0.646 5.126 4.480 0.000 0.000 0.279 79 M C -2.118 174.034 176.300 -0.246 0.000 1.173 79 M CA -0.824 54.304 55.300 -0.285 0.000 0.820 79 M CB 1.821 34.101 32.600 -0.532 0.000 1.621 79 M HN 1.255 nan 8.290 nan 0.000 0.521 80 V N 3.079 122.733 119.914 -0.434 0.000 2.735 80 V HA 0.410 4.530 4.120 0.000 0.000 0.276 80 V C -1.517 174.383 176.094 -0.323 0.000 1.083 80 V CA -0.491 61.691 62.300 -0.197 0.000 0.923 80 V CB 1.048 32.834 31.823 -0.061 0.000 1.053 80 V HN 0.723 nan 8.190 nan 0.000 0.471 81 F N 3.058 122.925 119.950 -0.139 0.000 2.480 81 F HA 0.310 4.837 4.527 0.000 0.000 0.319 81 F C 1.851 177.467 175.800 -0.306 0.000 1.230 81 F CA 0.527 58.414 58.000 -0.189 0.000 1.285 81 F CB 0.336 39.239 39.000 -0.161 0.000 1.208 81 F HN 0.624 nan 8.300 nan 0.000 0.579 82 Q N 0.568 120.316 119.800 -0.086 0.000 2.096 82 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 82 Q C 2.215 177.941 176.000 -0.455 0.000 0.982 82 Q CA 2.069 57.741 55.803 -0.218 0.000 0.850 82 Q CB -0.120 28.556 28.738 -0.103 0.000 0.901 82 Q HN 0.789 nan 8.270 nan 0.000 0.422 83 S N -1.829 113.672 115.700 -0.331 0.000 2.404 83 S HA -0.131 4.339 4.470 0.000 0.000 0.191 83 S C 0.636 174.616 174.600 -1.032 0.000 1.254 83 S CA 1.435 59.386 58.200 -0.413 0.000 1.821 83 S CB -0.181 62.912 63.200 -0.178 0.000 0.822 83 S HN 0.587 nan 8.310 nan 0.000 0.370 84 Y N -1.131 119.198 120.300 0.048 0.000 2.607 84 Y HA 0.390 4.940 4.550 0.000 0.000 0.315 84 Y C 0.392 176.320 175.900 0.048 0.000 0.913 84 Y CA -0.066 58.062 58.100 0.047 0.000 0.892 84 Y CB -0.483 37.979 38.460 0.004 0.000 1.403 84 Y HN 0.864 nan 8.280 nan 0.000 0.563 85 A N 1.299 124.123 122.820 0.007 0.000 2.026 85 A HA -0.022 4.299 4.320 0.000 0.000 0.259 85 A C -0.831 176.659 177.584 -0.156 0.000 1.374 85 A CA 1.099 53.029 52.037 -0.178 0.000 0.717 85 A CB -2.249 16.622 19.000 -0.217 0.000 1.187 85 A HN 0.449 nan 8.150 nan 0.000 0.296 86 L N -0.202 120.903 121.223 -0.195 0.000 2.393 86 L HA 0.656 4.996 4.340 0.000 0.000 0.260 86 L C -0.119 176.591 176.870 -0.265 0.000 1.002 86 L CA -1.104 53.626 54.840 -0.183 0.000 0.818 86 L CB 1.572 43.611 42.059 -0.033 0.000 1.369 86 L HN 0.365 nan 8.230 nan 0.000 0.412 87 Y N 1.540 121.807 120.300 -0.054 0.000 2.616 87 Y HA 0.141 4.692 4.550 0.000 0.000 0.350 87 Y C -1.463 174.424 175.900 -0.020 0.000 1.119 87 Y CA -1.338 56.720 58.100 -0.069 0.000 1.467 87 Y CB 0.300 38.625 38.460 -0.225 0.000 1.287 87 Y HN 0.502 nan 8.280 nan 0.000 0.504 88 P HA -0.359 nan 4.420 nan 0.000 0.219 88 P C 1.497 178.892 177.300 0.159 0.000 1.161 88 P CA 2.381 65.561 63.100 0.135 0.000 0.909 88 P CB 0.057 31.822 31.700 0.108 0.000 0.793 89 H N -0.687 118.392 119.070 0.015 0.000 2.253 89 H HA -0.021 4.535 4.556 0.000 0.000 0.299 89 H C 1.152 176.474 175.328 -0.011 0.000 1.064 89 H CA 0.731 56.774 56.048 -0.008 0.000 1.264 89 H CB -1.617 28.128 29.762 -0.029 0.000 1.371 89 H HN 0.065 nan 8.280 nan 0.000 0.493 90 L N 2.280 123.133 121.223 -0.617 0.000 2.479 90 L HA 0.044 4.384 4.340 0.000 0.000 0.270 90 L C 1.295 178.067 176.870 -0.163 0.000 1.236 90 L CA 0.180 54.796 54.840 -0.374 0.000 0.823 90 L CB 0.356 42.113 42.059 -0.504 0.000 1.098 90 L HN 0.450 nan 8.230 nan 0.000 0.500 91 S N 0.368 116.008 115.700 -0.101 0.000 2.640 91 S HA 0.170 4.640 4.470 0.000 0.000 0.262 91 S C 1.077 175.655 174.600 -0.036 0.000 1.232 91 S CA -0.790 57.377 58.200 -0.054 0.000 0.988 91 S CB 1.051 64.227 63.200 -0.040 0.000 1.034 91 S HN 0.326 nan 8.310 nan 0.000 0.569 92 V N 1.362 121.261 119.914 -0.024 0.000 2.261 92 V HA -0.134 3.986 4.120 0.000 0.000 0.246 92 V C 3.041 179.141 176.094 0.010 0.000 1.047 92 V CA 2.293 64.590 62.300 -0.006 0.000 1.015 92 V CB -1.900 29.911 31.823 -0.019 0.000 0.642 92 V HN 0.984 nan 8.190 nan 0.000 0.446 93 A N -0.244 122.577 122.820 0.002 0.000 1.859 93 A HA -0.316 4.004 4.320 0.000 0.000 0.217 93 A C 2.176 179.773 177.584 0.022 0.000 1.198 93 A CA 2.365 54.409 52.037 0.012 0.000 0.629 93 A CB -0.660 18.343 19.000 0.004 0.000 0.830 93 A HN 0.638 nan 8.150 nan 0.000 0.446 94 E N -0.779 119.424 120.200 0.004 0.000 2.051 94 E HA -0.202 4.148 4.350 0.000 0.000 0.192 94 E C 2.119 178.745 176.600 0.045 0.000 0.991 94 E CA 0.883 57.287 56.400 0.006 0.000 0.799 94 E CB -0.274 29.397 29.700 -0.049 0.000 0.748 94 E HN 0.588 nan 8.360 nan 0.000 0.449 95 N N 0.933 119.652 118.700 0.031 0.000 2.021 95 N HA -0.214 4.526 4.740 0.000 0.000 0.198 95 N C 1.876 177.518 175.510 0.220 0.000 1.041 95 N CA 1.693 54.816 53.050 0.122 0.000 0.862 95 N CB -0.148 38.404 38.487 0.108 0.000 1.048 95 N HN 0.143 nan 8.380 nan 0.000 0.427 96 M N 0.313 120.002 119.600 0.148 0.000 2.067 96 M HA -0.139 4.341 4.480 0.000 0.000 0.260 96 M C 2.240 178.626 176.300 0.142 0.000 1.069 96 M CA 1.845 57.231 55.300 0.143 0.000 1.117 96 M CB -0.518 32.137 32.600 0.093 0.000 1.334 96 M HN 0.202 nan 8.290 nan 0.000 0.407 97 S N 0.513 116.279 115.700 0.110 0.000 2.493 97 S HA -0.171 4.299 4.470 0.000 0.000 0.243 97 S C 1.664 176.327 174.600 0.105 0.000 0.991 97 S CA 0.727 58.976 58.200 0.082 0.000 0.957 97 S CB -1.015 62.219 63.200 0.057 0.000 0.756 97 S HN 0.459 nan 8.310 nan 0.000 0.521 98 F N 3.220 123.171 119.950 0.001 0.000 2.046 98 F HA 0.070 4.597 4.527 0.000 0.000 0.297 98 F C 2.389 178.188 175.800 -0.002 0.000 1.123 98 F CA 1.258 59.243 58.000 -0.025 0.000 1.199 98 F CB -1.220 37.755 39.000 -0.041 0.000 0.972 98 F HN 0.254 nan 8.300 nan 0.000 0.474 99 G N 0.947 109.601 108.800 -0.244 0.000 2.514 99 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 99 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 99 G C 1.552 176.274 174.900 -0.297 0.000 1.198 99 G CA 1.794 46.674 45.100 -0.368 0.000 0.780 99 G HN 0.497 nan 8.290 nan 0.000 0.565 100 L N 1.205 122.337 121.223 -0.150 0.000 1.976 100 L HA 0.047 4.387 4.340 0.000 0.000 0.209 100 L C 2.610 179.415 176.870 -0.108 0.000 1.071 100 L CA 2.559 57.337 54.840 -0.105 0.000 0.746 100 L CB -1.272 40.759 42.059 -0.048 0.000 0.890 100 L HN 0.341 nan 8.230 nan 0.000 0.432 101 K N 0.774 121.120 120.400 -0.091 0.000 2.160 101 K HA -0.167 4.153 4.320 0.000 0.000 0.206 101 K C 1.120 177.664 176.600 -0.094 0.000 1.047 101 K CA 1.188 57.435 56.287 -0.066 0.000 0.930 101 K CB -0.968 31.515 32.500 -0.029 0.000 0.720 101 K HN 0.161 nan 8.250 nan 0.000 0.450 102 L N 1.510 122.625 121.223 -0.180 0.000 3.314 102 L HA 0.040 4.380 4.340 0.000 0.000 0.281 102 L C 0.057 176.853 176.870 -0.122 0.000 1.427 102 L CA 1.431 56.155 54.840 -0.194 0.000 1.172 102 L CB -1.173 40.651 42.059 -0.391 0.000 1.433 102 L HN 0.551 nan 8.230 nan 0.000 0.436 103 A N 1.953 124.729 122.820 -0.073 0.000 4.307 103 A HA 0.320 4.640 4.320 0.000 0.000 0.183 103 A C 0.653 178.212 177.584 -0.042 0.000 1.222 103 A CA 0.232 52.239 52.037 -0.049 0.000 0.957 103 A CB -1.806 17.164 19.000 -0.050 0.000 0.929 103 A HN 1.355 nan 8.150 nan 0.000 0.572 104 G N -1.375 107.402 108.800 -0.038 0.000 3.487 104 G HA2 0.575 4.535 3.960 0.000 0.000 0.235 104 G HA3 0.575 4.535 3.960 0.000 0.000 0.235 104 G C 0.218 175.102 174.900 -0.026 0.000 3.868 104 G CA 0.907 45.990 45.100 -0.029 0.000 0.522 104 G HN 2.140 nan 8.290 nan 0.000 0.295 105 A N 1.188 123.995 122.820 -0.021 0.000 3.125 105 A HA 0.328 4.648 4.320 0.000 0.000 0.272 105 A C 1.066 178.644 177.584 -0.010 0.000 1.976 105 A CA 0.306 52.334 52.037 -0.015 0.000 1.502 105 A CB -0.410 18.585 19.000 -0.010 0.000 0.959 105 A HN 0.425 nan 8.150 nan 0.000 0.608 106 K N 1.317 121.710 120.400 -0.011 0.000 2.199 106 K HA -0.012 4.308 4.320 0.000 0.000 0.226 106 K C 1.229 177.828 176.600 -0.002 0.000 1.237 106 K CA -0.017 56.266 56.287 -0.006 0.000 1.170 106 K CB 0.155 32.651 32.500 -0.007 0.000 1.418 106 K HN 0.680 nan 8.250 nan 0.000 0.255 107 K N 1.899 122.299 120.400 -0.001 0.000 2.059 107 K HA -0.312 4.008 4.320 0.000 0.000 0.212 107 K C 1.816 178.419 176.600 0.005 0.000 1.050 107 K CA 2.078 58.367 56.287 0.003 0.000 0.927 107 K CB 0.101 32.603 32.500 0.003 0.000 0.714 107 K HN 0.330 nan 8.250 nan 0.000 0.447 108 E N 0.283 120.486 120.200 0.005 0.000 2.033 108 E HA -0.194 4.156 4.350 0.000 0.000 0.199 108 E C 1.760 178.365 176.600 0.008 0.000 1.011 108 E CA 2.194 58.598 56.400 0.006 0.000 0.815 108 E CB -0.364 29.339 29.700 0.005 0.000 0.755 108 E HN 0.201 nan 8.360 nan 0.000 0.451 109 V N 1.032 120.950 119.914 0.007 0.000 2.332 109 V HA -0.285 3.835 4.120 0.000 0.000 0.248 109 V C 2.468 178.569 176.094 0.011 0.000 1.055 109 V CA 1.996 64.302 62.300 0.009 0.000 1.038 109 V CB -0.615 31.212 31.823 0.006 0.000 0.651 109 V HN 0.320 nan 8.190 nan 0.000 0.450 110 I N 0.794 121.369 120.570 0.010 0.000 2.068 110 I HA -0.338 3.832 4.170 0.000 0.000 0.238 110 I C 2.390 178.518 176.117 0.018 0.000 1.046 110 I CA 2.414 63.722 61.300 0.013 0.000 1.306 110 I CB -0.797 37.209 38.000 0.011 0.000 1.023 110 I HN 0.371 nan 8.210 nan 0.000 0.399 111 N N 0.567 119.276 118.700 0.016 0.000 2.036 111 N HA -0.274 4.466 4.740 0.000 0.000 0.195 111 N C 1.730 177.252 175.510 0.020 0.000 1.037 111 N CA 1.492 54.552 53.050 0.018 0.000 0.855 111 N CB -0.470 38.026 38.487 0.015 0.000 1.033 111 N HN 0.429 nan 8.380 nan 0.000 0.423 112 Q N 0.956 120.767 119.800 0.018 0.000 2.014 112 Q HA -0.250 4.090 4.340 0.000 0.000 0.207 112 Q C 2.181 178.195 176.000 0.023 0.000 0.993 112 Q CA 1.919 57.733 55.803 0.019 0.000 0.850 112 Q CB -0.070 28.677 28.738 0.016 0.000 0.916 112 Q HN 0.496 nan 8.270 nan 0.000 0.417 113 R N -0.385 120.130 120.500 0.024 0.000 2.083 113 R HA -0.123 4.217 4.340 0.000 0.000 0.237 113 R C 2.127 178.448 176.300 0.035 0.000 1.137 113 R CA 1.744 57.862 56.100 0.030 0.000 0.951 113 R CB -1.081 29.237 30.300 0.031 0.000 0.851 113 R HN 0.173 nan 8.270 nan 0.000 0.434 114 V N 2.763 122.698 119.914 0.034 0.000 2.214 114 V HA -0.291 3.829 4.120 0.000 0.000 0.245 114 V C 2.214 178.330 176.094 0.037 0.000 1.047 114 V CA 2.238 64.561 62.300 0.038 0.000 0.998 114 V CB -0.805 31.040 31.823 0.035 0.000 0.633 114 V HN 0.429 nan 8.190 nan 0.000 0.446 115 N N -0.371 118.348 118.700 0.032 0.000 2.104 115 N HA -0.215 4.525 4.740 0.000 0.000 0.190 115 N C 1.950 177.480 175.510 0.033 0.000 1.024 115 N CA 1.405 54.474 53.050 0.033 0.000 0.853 115 N CB -0.360 38.143 38.487 0.028 0.000 1.008 115 N HN 0.487 nan 8.380 nan 0.000 0.424 116 Q N 1.005 120.823 119.800 0.030 0.000 2.014 116 Q HA -0.123 4.217 4.340 0.000 0.000 0.207 116 Q C 2.217 178.237 176.000 0.033 0.000 0.993 116 Q CA 1.367 57.187 55.803 0.029 0.000 0.850 116 Q CB -0.382 28.372 28.738 0.027 0.000 0.916 116 Q HN 0.188 nan 8.270 nan 0.000 0.417 117 V N 0.930 120.867 119.914 0.038 0.000 2.237 117 V HA -0.274 3.846 4.120 0.000 0.000 0.245 117 V C 2.513 178.634 176.094 0.046 0.000 1.046 117 V CA 1.910 64.237 62.300 0.044 0.000 1.007 117 V CB -1.465 30.390 31.823 0.053 0.000 0.638 117 V HN 0.433 nan 8.190 nan 0.000 0.445 118 A N 0.196 123.044 122.820 0.046 0.000 1.896 118 A HA -0.376 3.944 4.320 0.000 0.000 0.220 118 A C 2.195 179.810 177.584 0.052 0.000 1.206 118 A CA 2.678 54.743 52.037 0.048 0.000 0.647 118 A CB -0.746 18.281 19.000 0.045 0.000 0.828 118 A HN 0.609 nan 8.150 nan 0.000 0.455 119 E N 0.025 120.253 120.200 0.047 0.000 2.038 119 E HA -0.169 4.181 4.350 0.000 0.000 0.195 119 E C 2.040 178.664 176.600 0.041 0.000 1.000 119 E CA 2.242 58.669 56.400 0.045 0.000 0.803 119 E CB -0.744 28.976 29.700 0.035 0.000 0.750 119 E HN 0.694 nan 8.360 nan 0.000 0.448 120 V N -0.107 119.829 119.914 0.037 0.000 2.231 120 V HA -0.266 3.854 4.120 0.000 0.000 0.250 120 V C 2.112 178.229 176.094 0.038 0.000 1.058 120 V CA 2.241 64.562 62.300 0.034 0.000 1.022 120 V CB -1.012 30.831 31.823 0.034 0.000 0.640 120 V HN 0.287 nan 8.190 nan 0.000 0.445 121 L N 0.877 122.126 121.223 0.044 0.000 2.798 121 L HA 0.169 4.509 4.340 0.000 0.000 0.254 121 L C 1.273 178.173 176.870 0.051 0.000 1.176 121 L CA 0.813 55.680 54.840 0.046 0.000 0.991 121 L CB -1.441 40.647 42.059 0.048 0.000 1.225 121 L HN 0.662 nan 8.230 nan 0.000 0.420 122 Q N 1.113 120.943 119.800 0.051 0.000 2.448 122 Q HA -0.209 4.131 4.340 0.000 0.000 0.356 122 Q C -0.868 175.199 176.000 0.111 0.000 1.430 122 Q CA 0.213 56.054 55.803 0.063 0.000 1.011 122 Q CB -0.355 28.412 28.738 0.049 0.000 1.203 122 Q HN 0.349 nan 8.270 nan 0.000 0.351 123 L N -0.018 121.274 121.223 0.115 0.000 2.869 123 L HA 0.329 4.669 4.340 0.000 0.000 0.320 123 L C 0.686 177.627 176.870 0.119 0.000 1.306 123 L CA 0.840 55.755 54.840 0.125 0.000 0.731 123 L CB 0.407 42.500 42.059 0.056 0.000 1.123 123 L HN 0.358 nan 8.230 nan 0.000 0.553 124 A N -0.630 122.295 122.820 0.176 0.000 1.861 124 A HA -0.053 4.267 4.320 0.000 0.000 0.212 124 A C 2.121 179.797 177.584 0.155 0.000 1.199 124 A CA 1.465 53.578 52.037 0.127 0.000 0.613 124 A CB -0.449 18.607 19.000 0.093 0.000 0.846 124 A HN 0.648 nan 8.150 nan 0.000 0.446 125 H N 0.663 119.737 119.070 0.006 0.000 2.293 125 H HA -0.027 4.529 4.556 0.000 0.000 0.300 125 H C 1.208 176.539 175.328 0.004 0.000 1.082 125 H CA 1.488 57.538 56.048 0.005 0.000 1.308 125 H CB -1.337 28.427 29.762 0.003 0.000 1.375 125 H HN 0.348 nan 8.280 nan 0.000 0.495 126 L N 1.557 122.476 121.223 -0.506 0.000 3.062 126 L HA -0.046 4.294 4.340 0.000 0.000 0.264 126 L C 1.569 178.356 176.870 -0.138 0.000 1.242 126 L CA -0.401 54.215 54.840 -0.373 0.000 1.072 126 L CB -0.524 41.293 42.059 -0.403 0.000 1.420 126 L HN 0.079 nan 8.230 nan 0.000 0.412 127 L N 0.076 121.260 121.223 -0.066 0.000 1.988 127 L HA -0.162 4.178 4.340 0.000 0.000 0.207 127 L C 2.129 178.983 176.870 -0.026 0.000 1.071 127 L CA 1.783 56.609 54.840 -0.024 0.000 0.744 127 L CB -0.536 41.525 42.059 0.004 0.000 0.893 127 L HN 0.325 nan 8.230 nan 0.000 0.433 128 D N -1.274 119.110 120.400 -0.027 0.000 2.123 128 D HA -0.057 4.583 4.640 0.000 0.000 0.200 128 D C 1.334 177.614 176.300 -0.033 0.000 0.976 128 D CA 0.341 54.327 54.000 -0.024 0.000 0.831 128 D CB -0.026 40.765 40.800 -0.015 0.000 0.974 128 D HN 0.083 nan 8.370 nan 0.000 0.469 129 R N 1.382 121.853 120.500 -0.048 0.000 3.264 129 R HA 0.017 4.357 4.340 0.000 0.000 0.283 129 R C 1.107 177.382 176.300 -0.042 0.000 1.014 129 R CA 0.604 56.674 56.100 -0.049 0.000 1.177 129 R CB -0.077 30.178 30.300 -0.075 0.000 1.151 129 R HN 0.266 nan 8.270 nan 0.000 0.517 130 K N -1.548 118.829 120.400 -0.038 0.000 2.213 130 K HA 0.423 4.743 4.320 0.000 0.000 0.254 130 K C -2.276 174.308 176.600 -0.028 0.000 1.062 130 K CA -1.589 54.679 56.287 -0.031 0.000 0.884 130 K CB 0.593 33.081 32.500 -0.020 0.000 1.437 130 K HN -0.014 nan 8.250 nan 0.000 0.464 131 P HA -0.293 nan 4.420 nan 0.000 0.213 131 P C 0.743 178.030 177.300 -0.021 0.000 1.176 131 P CA 2.016 65.107 63.100 -0.015 0.000 0.919 131 P CB -0.073 31.629 31.700 0.003 0.000 0.791 132 K N -0.104 120.288 120.400 -0.013 0.000 2.032 132 K HA -0.052 4.268 4.320 0.000 0.000 0.209 132 K C 1.433 178.019 176.600 -0.023 0.000 1.048 132 K CA 1.550 57.827 56.287 -0.015 0.000 0.927 132 K CB -1.302 31.194 32.500 -0.007 0.000 0.712 132 K HN -0.052 nan 8.250 nan 0.000 0.441 133 A N 2.297 125.102 122.820 -0.024 0.000 3.110 133 A HA 0.262 4.582 4.320 0.000 0.000 0.265 133 A C -0.370 177.188 177.584 -0.044 0.000 1.962 133 A CA 0.309 52.327 52.037 -0.030 0.000 1.493 133 A CB -1.176 17.806 19.000 -0.031 0.000 0.941 133 A HN 0.377 nan 8.150 nan 0.000 0.610 134 L N -0.947 120.251 121.223 -0.042 0.000 2.947 134 L HA 0.271 4.611 4.340 0.000 0.000 0.267 134 L C 0.415 177.258 176.870 -0.046 0.000 1.004 134 L CA -0.666 54.144 54.840 -0.050 0.000 0.937 134 L CB 1.766 43.788 42.059 -0.063 0.000 1.496 134 L HN 0.372 nan 8.230 nan 0.000 0.409 135 S N -0.481 115.193 115.700 -0.044 0.000 2.640 135 S HA 0.320 4.790 4.470 0.000 0.000 0.262 135 S C 1.104 175.658 174.600 -0.076 0.000 1.232 135 S CA 0.062 58.236 58.200 -0.045 0.000 0.988 135 S CB 1.050 64.233 63.200 -0.029 0.000 1.034 135 S HN 0.868 nan 8.310 nan 0.000 0.569 136 G N 0.114 108.867 108.800 -0.078 0.000 2.421 136 G HA2 0.061 4.021 3.960 0.000 0.000 0.216 136 G HA3 0.061 4.021 3.960 0.000 0.000 0.216 136 G C 1.356 176.151 174.900 -0.176 0.000 1.171 136 G CA 0.565 45.588 45.100 -0.128 0.000 0.775 136 G HN 0.940 nan 8.290 nan 0.000 0.543 137 G N 0.268 109.005 108.800 -0.106 0.000 2.404 137 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 137 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 137 G C 1.799 176.647 174.900 -0.086 0.000 1.174 137 G CA 1.087 46.133 45.100 -0.089 0.000 0.780 137 G HN 0.509 nan 8.290 nan 0.000 0.537 138 Q N 0.114 119.874 119.800 -0.067 0.000 2.077 138 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 138 Q C 2.801 178.762 176.000 -0.066 0.000 0.989 138 Q CA 1.384 57.158 55.803 -0.049 0.000 0.853 138 Q CB -0.212 28.501 28.738 -0.042 0.000 0.907 138 Q HN 0.433 nan 8.270 nan 0.000 0.418 139 R N 0.710 121.144 120.500 -0.110 0.000 2.103 139 R HA -0.229 4.111 4.340 0.000 0.000 0.234 139 R C 2.381 178.625 176.300 -0.093 0.000 1.132 139 R CA 1.816 57.851 56.100 -0.108 0.000 0.925 139 R CB -0.483 29.715 30.300 -0.170 0.000 0.842 139 R HN 0.308 nan 8.270 nan 0.000 0.430 140 Q N 0.553 120.228 119.800 -0.208 0.000 2.156 140 Q HA -0.269 4.071 4.340 0.000 0.000 0.211 140 Q C 2.152 178.165 176.000 0.021 0.000 0.995 140 Q CA 1.900 57.651 55.803 -0.087 0.000 0.877 140 Q CB 0.021 28.655 28.738 -0.173 0.000 0.920 140 Q HN 0.249 nan 8.270 nan 0.000 0.416 141 R N -1.015 119.481 120.500 -0.006 0.000 2.064 141 R HA -0.130 4.210 4.340 0.000 0.000 0.228 141 R C 2.321 178.643 176.300 0.037 0.000 1.144 141 R CA 1.753 57.867 56.100 0.023 0.000 0.932 141 R CB -0.426 29.883 30.300 0.015 0.000 0.833 141 R HN 0.150 nan 8.270 nan 0.000 0.429 142 V N 1.243 121.172 119.914 0.024 0.000 2.380 142 V HA -0.303 3.817 4.120 0.000 0.000 0.251 142 V C 2.399 178.527 176.094 0.056 0.000 1.063 142 V CA 1.960 64.281 62.300 0.035 0.000 1.055 142 V CB -1.089 30.744 31.823 0.017 0.000 0.657 142 V HN 0.490 nan 8.190 nan 0.000 0.455 143 A N 0.493 123.349 122.820 0.059 0.000 1.859 143 A HA -0.264 4.056 4.320 0.000 0.000 0.217 143 A C 2.205 179.848 177.584 0.098 0.000 1.198 143 A CA 2.457 54.547 52.037 0.088 0.000 0.629 143 A CB -0.741 18.333 19.000 0.124 0.000 0.830 143 A HN 0.500 nan 8.150 nan 0.000 0.446 144 I N -0.107 120.518 120.570 0.092 0.000 2.236 144 I HA -0.298 3.872 4.170 0.000 0.000 0.249 144 I C 2.587 178.768 176.117 0.106 0.000 1.102 144 I CA 1.270 62.625 61.300 0.092 0.000 1.365 144 I CB -0.546 37.502 38.000 0.079 0.000 1.051 144 I HN 0.432 nan 8.210 nan 0.000 0.420 145 G N 0.278 109.134 108.800 0.093 0.000 2.479 145 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 145 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 145 G C 1.715 176.677 174.900 0.104 0.000 1.115 145 G CA 0.695 45.852 45.100 0.095 0.000 0.757 145 G HN 0.345 nan 8.290 nan 0.000 0.560 146 R N 0.132 120.699 120.500 0.111 0.000 2.082 146 R HA -0.117 4.223 4.340 0.000 0.000 0.234 146 R C 2.642 179.008 176.300 0.109 0.000 1.136 146 R CA 2.158 58.336 56.100 0.130 0.000 0.935 146 R CB -0.781 29.614 30.300 0.158 0.000 0.842 146 R HN 0.346 nan 8.270 nan 0.000 0.430 147 T N 2.122 116.734 114.554 0.097 0.000 2.652 147 T HA -0.159 4.191 4.350 0.000 0.000 0.267 147 T C 1.991 176.754 174.700 0.105 0.000 1.039 147 T CA 1.724 63.854 62.100 0.050 0.000 1.153 147 T CB -0.382 68.513 68.868 0.046 0.000 0.863 147 T HN 0.187 nan 8.240 nan 0.000 0.428 148 L N 0.843 122.177 121.223 0.185 0.000 1.990 148 L HA -0.149 4.191 4.340 0.000 0.000 0.213 148 L C 2.796 179.750 176.870 0.140 0.000 1.072 148 L CA 1.186 56.152 54.840 0.211 0.000 0.755 148 L CB -1.230 40.921 42.059 0.153 0.000 0.889 148 L HN 0.126 nan 8.230 nan 0.000 0.432 149 V N 0.351 120.326 119.914 0.101 0.000 2.250 149 V HA -0.379 3.741 4.120 0.000 0.000 0.250 149 V C 2.844 178.974 176.094 0.060 0.000 1.060 149 V CA 2.090 64.435 62.300 0.075 0.000 1.030 149 V CB -1.122 30.743 31.823 0.071 0.000 0.643 149 V HN 0.537 nan 8.190 nan 0.000 0.445 150 A N -1.385 121.463 122.820 0.047 0.000 1.865 150 A HA -0.237 4.083 4.320 0.000 0.000 0.217 150 A C 1.280 178.873 177.584 0.016 0.000 1.191 150 A CA 1.481 53.525 52.037 0.011 0.000 0.623 150 A CB -0.395 18.593 19.000 -0.021 0.000 0.826 150 A HN 0.720 nan 8.150 nan 0.000 0.444 151 E N -1.143 119.083 120.200 0.045 0.000 2.484 151 E HA -0.131 4.219 4.350 0.000 0.000 0.181 151 E C -1.584 175.024 176.600 0.013 0.000 1.458 151 E CA 0.171 56.630 56.400 0.098 0.000 0.667 151 E CB -0.622 29.137 29.700 0.099 0.000 1.125 151 E HN 0.632 nan 8.360 nan 0.000 0.384 152 P HA 0.066 nan 4.420 nan 0.000 0.201 152 P C 0.508 177.758 177.300 -0.083 0.000 1.038 152 P CA 0.923 63.899 63.100 -0.207 0.000 0.756 152 P CB 0.239 31.626 31.700 -0.520 0.000 0.626 153 S N -2.567 113.071 115.700 -0.103 0.000 6.368 153 S HA 0.078 4.548 4.470 0.000 0.000 0.099 153 S C 0.452 175.125 174.600 0.121 0.000 1.212 153 S CA -0.139 58.097 58.200 0.060 0.000 1.376 153 S CB -0.695 62.517 63.200 0.018 0.000 1.894 153 S HN 0.024 nan 8.310 nan 0.000 0.547 154 V N 2.205 122.104 119.914 -0.025 0.000 3.336 154 V HA 0.550 4.670 4.120 0.000 0.000 0.304 154 V C -1.016 175.026 176.094 -0.087 0.000 1.073 154 V CA 0.225 62.549 62.300 0.041 0.000 1.074 154 V CB 0.467 32.283 31.823 -0.011 0.000 1.161 154 V HN 0.510 nan 8.190 nan 0.000 0.460 155 F N 0.910 120.805 119.950 -0.091 0.000 3.282 155 F HA 0.431 4.958 4.527 0.000 0.000 0.398 155 F C -0.171 175.522 175.800 -0.178 0.000 1.205 155 F CA -0.382 57.542 58.000 -0.127 0.000 1.273 155 F CB 0.558 39.477 39.000 -0.135 0.000 2.153 155 F HN 0.172 nan 8.300 nan 0.000 0.680 156 L N 2.729 123.906 121.223 -0.077 0.000 2.464 156 L HA 0.435 4.775 4.340 0.000 0.000 0.264 156 L C -0.563 176.179 176.870 -0.214 0.000 1.199 156 L CA -0.613 54.133 54.840 -0.158 0.000 0.818 156 L CB 0.558 42.501 42.059 -0.193 0.000 1.102 156 L HN 0.301 nan 8.230 nan 0.000 0.473 157 L N 1.450 122.500 121.223 -0.288 0.000 2.588 157 L HA 0.157 4.497 4.340 0.000 0.000 0.256 157 L C -0.353 176.235 176.870 -0.470 0.000 1.083 157 L CA 0.059 54.659 54.840 -0.401 0.000 0.909 157 L CB 0.965 42.730 42.059 -0.489 0.000 1.121 157 L HN 0.418 nan 8.230 nan 0.000 0.470 158 D N 3.898 124.061 120.400 -0.396 0.000 2.767 158 D HA 0.081 4.721 4.640 0.000 0.000 0.231 158 D C 0.026 176.156 176.300 -0.284 0.000 1.105 158 D CA 0.367 54.185 54.000 -0.303 0.000 1.024 158 D CB 0.163 40.821 40.800 -0.236 0.000 1.123 158 D HN 0.639 nan 8.370 nan 0.000 0.470 159 E N -0.357 119.623 120.200 -0.368 0.000 2.468 159 E HA -0.137 4.213 4.350 0.000 0.000 0.264 159 E C -2.025 174.467 176.600 -0.179 0.000 1.069 159 E CA 0.032 56.279 56.400 -0.254 0.000 0.768 159 E CB -1.245 28.369 29.700 -0.143 0.000 1.332 159 E HN 0.487 nan 8.360 nan 0.000 0.398 160 P HA 0.047 nan 4.420 nan 0.000 0.238 160 P C 0.329 177.672 177.300 0.072 0.000 1.714 160 P CA 0.588 63.679 63.100 -0.015 0.000 0.908 160 P CB -0.192 31.489 31.700 -0.032 0.000 1.893 161 L N -1.294 119.981 121.223 0.087 0.000 5.022 161 L HA -0.041 4.299 4.340 0.000 0.000 0.506 161 L C 2.018 178.960 176.870 0.120 0.000 0.878 161 L CA 0.263 55.175 54.840 0.119 0.000 1.998 161 L CB -0.435 41.707 42.059 0.138 0.000 1.806 161 L HN -0.064 nan 8.230 nan 0.000 0.606 162 S N 0.077 115.839 115.700 0.103 0.000 2.359 162 S HA -0.110 4.360 4.470 0.000 0.000 0.222 162 S C 1.042 175.716 174.600 0.124 0.000 1.038 162 S CA 1.103 59.366 58.200 0.105 0.000 1.051 162 S CB -0.483 62.756 63.200 0.065 0.000 0.944 162 S HN 0.389 nan 8.310 nan 0.000 0.433 163 N N 2.423 121.217 118.700 0.157 0.000 2.892 163 N HA 0.435 5.175 4.740 0.000 0.000 0.300 163 N C -0.658 174.921 175.510 0.115 0.000 1.211 163 N CA 0.349 53.494 53.050 0.158 0.000 1.158 163 N CB -0.300 38.332 38.487 0.242 0.000 1.455 163 N HN 0.436 nan 8.380 nan 0.000 0.524 164 L N -0.492 120.782 121.223 0.085 0.000 3.041 164 L HA 0.221 4.561 4.340 0.000 0.000 0.278 164 L C -0.616 176.281 176.870 0.045 0.000 1.051 164 L CA -1.099 53.775 54.840 0.056 0.000 0.957 164 L CB 1.620 43.713 42.059 0.055 0.000 1.538 164 L HN 0.180 nan 8.230 nan 0.000 0.393 165 D N 0.450 120.869 120.400 0.032 0.000 2.383 165 D HA 0.272 4.912 4.640 0.000 0.000 0.248 165 D C 0.633 176.949 176.300 0.026 0.000 1.170 165 D CA 0.098 54.113 54.000 0.025 0.000 0.977 165 D CB 1.605 42.415 40.800 0.017 0.000 1.120 165 D HN 0.589 nan 8.370 nan 0.000 0.481 166 A N 1.036 123.867 122.820 0.019 0.000 1.828 166 A HA -0.039 4.281 4.320 0.000 0.000 0.215 166 A C 2.265 179.857 177.584 0.014 0.000 1.203 166 A CA 2.816 54.863 52.037 0.016 0.000 0.614 166 A CB -1.394 17.611 19.000 0.008 0.000 0.844 166 A HN 0.744 nan 8.150 nan 0.000 0.445 167 A N -0.796 122.031 122.820 0.010 0.000 1.917 167 A HA -0.116 4.204 4.320 0.000 0.000 0.219 167 A C 2.152 179.745 177.584 0.015 0.000 1.182 167 A CA 1.997 54.039 52.037 0.009 0.000 0.633 167 A CB -0.741 18.263 19.000 0.006 0.000 0.819 167 A HN 0.738 nan 8.150 nan 0.000 0.448 168 L N -0.050 121.185 121.223 0.019 0.000 1.989 168 L HA -0.178 4.162 4.340 0.000 0.000 0.211 168 L C 2.414 179.306 176.870 0.036 0.000 1.071 168 L CA 2.537 57.393 54.840 0.026 0.000 0.749 168 L CB -0.946 41.128 42.059 0.024 0.000 0.890 168 L HN 0.506 nan 8.230 nan 0.000 0.431 169 R N -1.074 119.450 120.500 0.041 0.000 2.096 169 R HA -0.178 4.162 4.340 0.000 0.000 0.240 169 R C 2.076 178.403 176.300 0.044 0.000 1.139 169 R CA 2.324 58.457 56.100 0.055 0.000 0.952 169 R CB -0.392 29.939 30.300 0.052 0.000 0.854 169 R HN 0.373 nan 8.270 nan 0.000 0.436 170 V N 0.990 120.918 119.914 0.024 0.000 2.237 170 V HA -0.288 3.832 4.120 0.000 0.000 0.245 170 V C 2.431 178.534 176.094 0.014 0.000 1.046 170 V CA 2.060 64.366 62.300 0.010 0.000 1.007 170 V CB -0.730 31.093 31.823 -0.001 0.000 0.638 170 V HN 0.465 nan 8.190 nan 0.000 0.445 171 Q N -0.785 119.026 119.800 0.017 0.000 2.014 171 Q HA -0.245 4.095 4.340 0.000 0.000 0.207 171 Q C 2.384 178.402 176.000 0.031 0.000 0.993 171 Q CA 1.812 57.627 55.803 0.019 0.000 0.850 171 Q CB -0.317 28.432 28.738 0.019 0.000 0.916 171 Q HN 0.470 nan 8.270 nan 0.000 0.417 172 M N 0.314 119.940 119.600 0.043 0.000 2.144 172 M HA -0.198 4.282 4.480 0.000 0.000 0.260 172 M C 2.143 178.487 176.300 0.073 0.000 1.067 172 M CA 1.518 56.854 55.300 0.061 0.000 1.095 172 M CB -1.119 31.524 32.600 0.071 0.000 1.365 172 M HN 0.262 nan 8.290 nan 0.000 0.406 173 R N 0.852 121.389 120.500 0.062 0.000 2.112 173 R HA -0.205 4.135 4.340 0.000 0.000 0.242 173 R C 1.967 178.283 176.300 0.026 0.000 1.137 173 R CA 1.925 58.053 56.100 0.047 0.000 0.944 173 R CB -0.223 30.079 30.300 0.003 0.000 0.857 173 R HN 0.228 nan 8.270 nan 0.000 0.435 174 I N 1.687 122.265 120.570 0.013 0.000 2.226 174 I HA -0.220 3.950 4.170 0.000 0.000 0.245 174 I C 2.389 178.527 176.117 0.035 0.000 1.100 174 I CA 1.248 62.554 61.300 0.009 0.000 1.374 174 I CB -1.533 36.469 38.000 0.004 0.000 1.057 174 I HN 0.277 nan 8.210 nan 0.000 0.413 175 E N 0.950 121.178 120.200 0.045 0.000 2.065 175 E HA -0.234 4.116 4.350 0.000 0.000 0.201 175 E C 2.348 178.993 176.600 0.076 0.000 1.016 175 E CA 1.482 57.914 56.400 0.054 0.000 0.818 175 E CB -0.230 29.503 29.700 0.056 0.000 0.749 175 E HN 0.485 nan 8.360 nan 0.000 0.453 176 I N 0.295 120.931 120.570 0.110 0.000 2.113 176 I HA -0.245 3.925 4.170 0.000 0.000 0.238 176 I C 2.660 178.907 176.117 0.217 0.000 1.070 176 I CA 1.057 62.464 61.300 0.178 0.000 1.332 176 I CB -0.836 37.338 38.000 0.290 0.000 1.044 176 I HN 0.045 nan 8.210 nan 0.000 0.402 177 S N 0.369 116.151 115.700 0.138 0.000 2.383 177 S HA -0.173 4.297 4.470 0.000 0.000 0.229 177 S C 2.124 176.798 174.600 0.124 0.000 1.030 177 S CA 1.308 59.563 58.200 0.092 0.000 1.002 177 S CB -0.165 63.005 63.200 -0.050 0.000 0.829 177 S HN 0.297 nan 8.310 nan 0.000 0.467 178 R N 0.036 120.584 120.500 0.079 0.000 2.082 178 R HA -0.106 4.234 4.340 0.000 0.000 0.234 178 R C 2.348 178.682 176.300 0.057 0.000 1.136 178 R CA 1.736 57.869 56.100 0.056 0.000 0.935 178 R CB -0.782 29.541 30.300 0.038 0.000 0.842 178 R HN 0.373 nan 8.270 nan 0.000 0.430 179 L N 0.592 121.848 121.223 0.056 0.000 1.976 179 L HA -0.221 4.119 4.340 0.000 0.000 0.209 179 L C 2.566 179.440 176.870 0.007 0.000 1.071 179 L CA 2.026 56.874 54.840 0.014 0.000 0.746 179 L CB -0.975 41.072 42.059 -0.019 0.000 0.890 179 L HN 0.290 nan 8.230 nan 0.000 0.432 180 H N 1.062 120.122 119.070 -0.016 0.000 2.289 180 H HA -0.272 4.284 4.556 0.000 0.000 0.296 180 H C 2.111 177.459 175.328 0.035 0.000 1.091 180 H CA 2.555 58.607 56.048 0.006 0.000 1.274 180 H CB -0.230 29.672 29.762 0.235 0.000 1.364 180 H HN 0.601 nan 8.280 nan 0.000 0.490 181 K N 0.527 121.002 120.400 0.126 0.000 2.074 181 K HA -0.192 4.128 4.320 0.000 0.000 0.209 181 K C 2.627 179.185 176.600 -0.069 0.000 1.048 181 K CA 1.369 57.672 56.287 0.027 0.000 0.926 181 K CB -0.298 32.263 32.500 0.101 0.000 0.713 181 K HN 0.144 nan 8.250 nan 0.000 0.444 182 R N 0.900 121.379 120.500 -0.035 0.000 2.082 182 R HA -0.059 4.281 4.340 0.000 0.000 0.228 182 R C 2.500 178.757 176.300 -0.072 0.000 1.140 182 R CA 1.950 58.026 56.100 -0.039 0.000 0.920 182 R CB -0.485 29.805 30.300 -0.017 0.000 0.828 182 R HN 0.320 nan 8.270 nan 0.000 0.430 183 L N -1.158 120.008 121.223 -0.097 0.000 2.023 183 L HA -0.019 4.321 4.340 0.000 0.000 0.205 183 L C 1.589 178.369 176.870 -0.150 0.000 1.073 183 L CA 1.308 56.088 54.840 -0.101 0.000 0.745 183 L CB -0.367 41.628 42.059 -0.107 0.000 0.900 183 L HN 0.755 nan 8.230 nan 0.000 0.435 184 G N -0.483 108.137 108.800 -0.300 0.000 2.162 184 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 184 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 184 G C 0.307 175.083 174.900 -0.207 0.000 0.976 184 G CA 0.015 44.852 45.100 -0.438 0.000 0.655 184 G HN 0.136 nan 8.290 nan 0.000 0.533 185 R N 0.585 121.034 120.500 -0.084 0.000 2.822 185 R HA 0.432 4.772 4.340 0.000 0.000 0.277 185 R C 1.117 177.486 176.300 0.114 0.000 1.102 185 R CA 0.261 56.400 56.100 0.066 0.000 1.207 185 R CB -0.807 29.620 30.300 0.211 0.000 1.139 185 R HN 0.228 nan 8.270 nan 0.000 0.557 186 T N 0.914 115.564 114.554 0.160 0.000 2.734 186 T HA 0.239 4.589 4.350 0.000 0.000 0.314 186 T C 0.619 175.371 174.700 0.086 0.000 1.057 186 T CA 0.229 62.419 62.100 0.149 0.000 1.047 186 T CB 0.221 69.168 68.868 0.131 0.000 0.991 186 T HN 0.353 nan 8.240 nan 0.000 0.540 187 M N 1.830 121.409 119.600 -0.034 0.000 2.571 187 M HA 0.227 4.707 4.480 0.000 0.000 0.179 187 M C -1.444 174.700 176.300 -0.259 0.000 1.009 187 M CA -0.419 54.718 55.300 -0.272 0.000 0.864 187 M CB 0.539 32.619 32.600 -0.866 0.000 3.064 187 M HN 0.352 nan 8.290 nan 0.000 0.364 188 I N 1.693 122.186 120.570 -0.128 0.000 3.138 188 I HA 0.300 4.470 4.170 0.000 0.000 0.288 188 I C -0.369 175.657 176.117 -0.151 0.000 1.148 188 I CA 0.082 61.269 61.300 -0.188 0.000 1.315 188 I CB 0.331 38.159 38.000 -0.287 0.000 1.426 188 I HN 0.536 nan 8.210 nan 0.000 0.615 189 Y N 2.123 122.149 120.300 -0.457 0.000 2.246 189 Y HA 0.393 4.943 4.550 0.000 0.000 0.315 189 Y C -1.223 174.509 175.900 -0.281 0.000 1.251 189 Y CA -0.982 56.952 58.100 -0.278 0.000 1.212 189 Y CB 0.688 39.106 38.460 -0.069 0.000 1.277 189 Y HN 0.310 nan 8.280 nan 0.000 0.398 190 V N 4.944 124.857 119.914 -0.002 0.000 3.264 190 V HA 0.631 4.751 4.120 0.000 0.000 0.304 190 V C 0.428 176.633 176.094 0.184 0.000 1.086 190 V CA 0.961 63.289 62.300 0.046 0.000 1.090 190 V CB 1.491 33.290 31.823 -0.041 0.000 1.112 190 V HN 0.925 nan 8.190 nan 0.000 0.472 191 T N -0.559 114.028 114.554 0.056 0.000 2.685 191 T HA 0.291 4.641 4.350 0.000 0.000 0.255 191 T C -0.190 174.390 174.700 -0.200 0.000 2.138 191 T CA 0.492 62.581 62.100 -0.019 0.000 0.931 191 T CB 0.106 69.118 68.868 0.240 0.000 2.283 191 T HN 0.845 nan 8.240 nan 0.000 0.378 192 H N -1.367 117.814 119.070 0.185 0.000 2.359 192 H HA 0.256 4.813 4.556 0.000 0.000 0.166 192 H C -0.503 174.898 175.328 0.121 0.000 0.898 192 H CA -0.330 55.838 56.048 0.199 0.000 0.819 192 H CB 0.338 30.200 29.762 0.166 0.000 0.888 192 H HN 0.423 nan 8.280 nan 0.000 0.441 193 D N 3.991 124.511 120.400 0.201 0.000 2.659 193 D HA -0.094 4.546 4.640 0.000 0.000 0.275 193 D C 0.931 177.218 176.300 -0.022 0.000 1.407 193 D CA 0.350 54.391 54.000 0.070 0.000 1.033 193 D CB 0.666 41.495 40.800 0.049 0.000 1.139 193 D HN 0.406 nan 8.370 nan 0.000 0.565 194 Q N 2.574 122.316 119.800 -0.097 0.000 2.047 194 Q HA -0.200 4.140 4.340 0.000 0.000 0.211 194 Q C 2.225 178.129 176.000 -0.160 0.000 1.005 194 Q CA 1.360 57.037 55.803 -0.210 0.000 0.866 194 Q CB -1.100 27.474 28.738 -0.273 0.000 0.938 194 Q HN 0.438 nan 8.270 nan 0.000 0.414 195 V N 1.880 121.714 119.914 -0.134 0.000 2.215 195 V HA -0.322 3.798 4.120 0.000 0.000 0.249 195 V C 2.387 178.407 176.094 -0.124 0.000 1.054 195 V CA 2.495 64.720 62.300 -0.125 0.000 1.012 195 V CB -1.040 30.729 31.823 -0.091 0.000 0.639 195 V HN 0.375 nan 8.190 nan 0.000 0.448 196 E N 0.234 120.375 120.200 -0.098 0.000 2.086 196 E HA -0.301 4.049 4.350 0.000 0.000 0.200 196 E C 2.279 178.757 176.600 -0.203 0.000 1.012 196 E CA 1.555 57.874 56.400 -0.135 0.000 0.812 196 E CB -0.472 29.171 29.700 -0.096 0.000 0.743 196 E HN 0.617 nan 8.360 nan 0.000 0.453 197 A N 1.839 124.565 122.820 -0.158 0.000 1.848 197 A HA -0.291 4.029 4.320 0.000 0.000 0.217 197 A C 2.232 179.718 177.584 -0.163 0.000 1.220 197 A CA 2.412 54.361 52.037 -0.147 0.000 0.645 197 A CB -0.728 18.228 19.000 -0.073 0.000 0.842 197 A HN 0.158 nan 8.150 nan 0.000 0.451 198 M N 0.131 119.639 119.600 -0.152 0.000 2.110 198 M HA -0.190 4.290 4.480 0.000 0.000 0.257 198 M C 2.423 178.622 176.300 -0.169 0.000 1.071 198 M CA 2.648 57.856 55.300 -0.154 0.000 1.096 198 M CB -2.446 30.044 32.600 -0.182 0.000 1.300 198 M HN 0.765 nan 8.290 nan 0.000 0.411 199 T N 0.389 114.836 114.554 -0.179 0.000 2.607 199 T HA -0.168 4.182 4.350 0.000 0.000 0.267 199 T C 2.064 176.615 174.700 -0.250 0.000 1.049 199 T CA 1.733 63.722 62.100 -0.184 0.000 1.162 199 T CB -0.867 67.903 68.868 -0.163 0.000 0.863 199 T HN 0.364 nan 8.240 nan 0.000 0.424 200 L N 1.412 122.433 121.223 -0.335 0.000 1.988 200 L HA 0.171 4.511 4.340 0.000 0.000 0.207 200 L C 2.243 178.683 176.870 -0.718 0.000 1.071 200 L CA 0.843 55.348 54.840 -0.559 0.000 0.744 200 L CB -1.117 40.542 42.059 -0.666 0.000 0.893 200 L HN 0.470 nan 8.230 nan 0.000 0.433 201 A N 0.162 122.668 122.820 -0.522 0.000 2.466 201 A HA -0.055 4.265 4.320 0.000 0.000 0.238 201 A C 0.794 178.264 177.584 -0.191 0.000 1.074 201 A CA -0.119 51.709 52.037 -0.348 0.000 0.774 201 A CB 0.153 19.092 19.000 -0.101 0.000 1.015 201 A HN 0.301 nan 8.150 nan 0.000 0.498 202 D N 0.071 120.424 120.400 -0.078 0.000 2.149 202 D HA 0.030 4.670 4.640 0.000 0.000 0.201 202 D C 0.765 177.091 176.300 0.044 0.000 0.972 202 D CA 1.455 55.459 54.000 0.008 0.000 0.835 202 D CB 0.275 41.133 40.800 0.096 0.000 0.966 202 D HN 0.595 nan 8.370 nan 0.000 0.476 203 K N -0.794 119.654 120.400 0.080 0.000 2.466 203 K HA 0.569 4.889 4.320 0.000 0.000 0.277 203 K C -1.410 175.263 176.600 0.123 0.000 1.039 203 K CA -0.611 55.736 56.287 0.100 0.000 0.904 203 K CB 1.845 34.423 32.500 0.131 0.000 1.506 203 K HN -0.199 nan 8.250 nan 0.000 0.441 204 I N 0.066 120.712 120.570 0.127 0.000 3.334 204 I HA 0.382 4.553 4.170 0.000 0.000 0.316 204 I C -1.242 174.944 176.117 0.115 0.000 1.251 204 I CA -1.173 60.220 61.300 0.155 0.000 0.929 204 I CB 2.510 40.581 38.000 0.118 0.000 1.317 204 I HN 0.211 nan 8.210 nan 0.000 0.479 205 V N 2.821 122.798 119.914 0.106 0.000 2.675 205 V HA 0.112 4.232 4.120 0.000 0.000 0.266 205 V C -0.346 175.769 176.094 0.036 0.000 0.974 205 V CA -0.533 61.749 62.300 -0.030 0.000 0.890 205 V CB 1.326 32.922 31.823 -0.378 0.000 1.055 205 V HN 0.421 nan 8.190 nan 0.000 0.477 206 V N 5.840 125.812 119.914 0.096 0.000 2.220 206 V HA 0.053 4.173 4.120 0.000 0.000 0.236 206 V C 0.906 177.091 176.094 0.151 0.000 1.314 206 V CA 0.450 62.846 62.300 0.161 0.000 1.349 206 V CB -0.988 30.942 31.823 0.178 0.000 1.428 206 V HN 0.599 nan 8.190 nan 0.000 0.495 207 L N 2.671 123.956 121.223 0.103 0.000 2.461 207 L HA 0.308 4.648 4.340 0.000 0.000 0.259 207 L C 0.371 177.306 176.870 0.109 0.000 1.248 207 L CA 0.295 55.170 54.840 0.058 0.000 0.823 207 L CB 0.146 42.227 42.059 0.037 0.000 1.111 207 L HN 0.603 nan 8.230 nan 0.000 0.516 208 D N -0.029 120.361 120.400 -0.016 0.000 2.251 208 D HA 0.372 5.012 4.640 0.000 0.000 0.210 208 D C -0.364 175.829 176.300 -0.179 0.000 1.304 208 D CA 0.272 54.166 54.000 -0.176 0.000 0.912 208 D CB 0.654 41.201 40.800 -0.423 0.000 1.553 208 D HN 0.863 nan 8.370 nan 0.000 0.526 209 A N 2.941 125.679 122.820 -0.136 0.000 2.667 209 A HA 0.298 4.618 4.320 0.000 0.000 0.298 209 A C 1.436 178.977 177.584 -0.072 0.000 1.483 209 A CA 1.495 53.472 52.037 -0.101 0.000 0.738 209 A CB -2.116 16.801 19.000 -0.138 0.000 1.067 209 A HN 2.117 nan 8.150 nan 0.000 0.451 210 G N -1.334 107.439 108.800 -0.045 0.000 2.350 210 G HA2 -0.018 3.942 3.960 0.000 0.000 0.298 210 G HA3 -0.018 3.942 3.960 0.000 0.000 0.298 210 G C -0.077 174.788 174.900 -0.058 0.000 1.037 210 G CA 0.918 45.994 45.100 -0.041 0.000 1.074 210 G HN 1.528 nan 8.290 nan 0.000 0.511 211 R N -1.497 118.966 120.500 -0.063 0.000 2.634 211 R HA 0.299 4.639 4.340 0.000 0.000 0.263 211 R C -0.033 176.231 176.300 -0.059 0.000 1.060 211 R CA -0.895 55.166 56.100 -0.065 0.000 0.898 211 R CB 0.997 31.255 30.300 -0.069 0.000 1.253 211 R HN 0.331 nan 8.270 nan 0.000 0.461 212 V N 2.920 122.800 119.914 -0.058 0.000 2.106 212 V HA -0.022 4.098 4.120 0.000 0.000 0.235 212 V C 1.850 177.936 176.094 -0.013 0.000 1.454 212 V CA 0.889 63.158 62.300 -0.051 0.000 1.458 212 V CB -0.541 31.251 31.823 -0.053 0.000 1.506 212 V HN 0.875 nan 8.190 nan 0.000 0.498 213 A N 2.936 125.766 122.820 0.016 0.000 1.917 213 A HA -0.137 4.183 4.320 0.000 0.000 0.219 213 A C 1.127 178.752 177.584 0.068 0.000 1.182 213 A CA 1.899 53.972 52.037 0.060 0.000 0.633 213 A CB 0.000 19.096 19.000 0.159 0.000 0.819 213 A HN 0.739 nan 8.150 nan 0.000 0.448 214 Q N -3.929 115.909 119.800 0.064 0.000 2.907 214 Q HA 0.551 4.891 4.340 0.000 0.000 0.310 214 Q C -2.287 173.745 176.000 0.053 0.000 0.861 214 Q CA -0.533 55.310 55.803 0.066 0.000 0.769 214 Q CB 1.064 29.860 28.738 0.096 0.000 1.465 214 Q HN 0.277 nan 8.270 nan 0.000 0.449 215 V N -0.409 119.544 119.914 0.065 0.000 3.178 215 V HA 0.944 5.064 4.120 0.000 0.000 0.302 215 V C -0.431 175.716 176.094 0.088 0.000 1.262 215 V CA 0.256 62.596 62.300 0.066 0.000 1.030 215 V CB 2.136 33.989 31.823 0.050 0.000 1.074 215 V HN 1.063 nan 8.190 nan 0.000 0.438 216 G N 1.894 110.750 108.800 0.093 0.000 2.321 216 G HA2 0.379 4.339 3.960 0.000 0.000 0.298 216 G HA3 0.379 4.339 3.960 0.000 0.000 0.298 216 G C -1.773 173.182 174.900 0.092 0.000 1.385 216 G CA -0.908 44.254 45.100 0.102 0.000 0.856 216 G HN 0.471 nan 8.290 nan 0.000 0.584 217 K N 0.305 120.759 120.400 0.091 0.000 2.156 217 K HA 0.300 4.620 4.320 0.000 0.000 0.242 217 K C -1.432 175.202 176.600 0.056 0.000 1.033 217 K CA -1.438 54.889 56.287 0.067 0.000 0.878 217 K CB 0.679 33.219 32.500 0.068 0.000 1.057 217 K HN 0.086 nan 8.250 nan 0.000 0.505 218 P HA -0.175 nan 4.420 nan 0.000 0.211 218 P C 1.445 178.754 177.300 0.016 0.000 1.181 218 P CA 1.113 64.209 63.100 -0.007 0.000 0.929 218 P CB 0.106 31.780 31.700 -0.044 0.000 0.789 219 L N -0.443 120.802 121.223 0.037 0.000 2.042 219 L HA -0.179 4.161 4.340 0.000 0.000 0.210 219 L C 2.345 179.276 176.870 0.102 0.000 1.076 219 L CA 1.722 56.600 54.840 0.062 0.000 0.749 219 L CB -1.671 40.473 42.059 0.141 0.000 0.893 219 L HN 0.026 nan 8.230 nan 0.000 0.432 220 E N -0.569 119.710 120.200 0.132 0.000 2.136 220 E HA -0.286 4.064 4.350 0.000 0.000 0.208 220 E C 2.239 178.959 176.600 0.202 0.000 1.035 220 E CA 1.675 58.194 56.400 0.198 0.000 0.838 220 E CB -0.247 29.570 29.700 0.195 0.000 0.748 220 E HN 0.427 nan 8.360 nan 0.000 0.459 221 L N -0.456 120.856 121.223 0.147 0.000 2.017 221 L HA -0.218 4.123 4.340 0.000 0.000 0.208 221 L C 2.465 179.431 176.870 0.160 0.000 1.073 221 L CA 1.264 56.188 54.840 0.139 0.000 0.745 221 L CB -0.689 41.424 42.059 0.090 0.000 0.894 221 L HN 0.251 nan 8.230 nan 0.000 0.432 222 Y N 0.726 120.988 120.300 -0.063 0.000 2.034 222 Y HA -0.280 4.270 4.550 0.000 0.000 0.269 222 Y C 3.001 178.862 175.900 -0.065 0.000 1.125 222 Y CA 1.654 59.664 58.100 -0.150 0.000 1.097 222 Y CB -0.739 37.520 38.460 -0.335 0.000 0.978 222 Y HN 0.156 nan 8.280 nan 0.000 0.480 223 H N -1.333 117.701 119.070 -0.059 0.000 2.253 223 H HA -0.135 4.421 4.556 0.000 0.000 0.299 223 H C 0.568 175.948 175.328 0.086 0.000 1.064 223 H CA 1.722 57.655 56.048 -0.193 0.000 1.264 223 H CB -1.203 28.289 29.762 -0.449 0.000 1.371 223 H HN 0.250 nan 8.280 nan 0.000 0.493 224 Y N 1.821 122.303 120.300 0.302 0.000 2.724 224 Y HA 0.233 4.783 4.550 0.000 0.000 0.354 224 Y C -1.949 174.118 175.900 0.279 0.000 1.270 224 Y CA -3.332 54.934 58.100 0.276 0.000 1.902 224 Y CB -0.933 37.629 38.460 0.170 0.000 1.981 224 Y HN 0.115 nan 8.280 nan 0.000 0.428 225 P HA 0.035 nan 4.420 nan 0.000 0.270 225 P C 0.558 178.050 177.300 0.320 0.000 1.223 225 P CA 0.363 63.644 63.100 0.301 0.000 0.785 225 P CB 1.200 32.997 31.700 0.162 0.000 0.923 226 A N 1.812 124.754 122.820 0.204 0.000 1.874 226 A HA 0.039 4.359 4.320 0.000 0.000 0.214 226 A C 0.368 178.043 177.584 0.153 0.000 1.189 226 A CA 1.720 53.859 52.037 0.171 0.000 0.615 226 A CB -0.719 18.356 19.000 0.125 0.000 0.830 226 A HN 0.700 nan 8.150 nan 0.000 0.443 227 D N -4.988 115.426 120.400 0.023 0.000 2.768 227 D HA 0.373 5.013 4.640 0.000 0.000 0.327 227 D C 0.382 176.351 176.300 -0.552 0.000 1.302 227 D CA -0.633 53.263 54.000 -0.173 0.000 0.897 227 D CB 0.321 41.098 40.800 -0.038 0.000 1.420 227 D HN -0.138 nan 8.370 nan 0.000 0.494 228 R N -0.183 119.907 120.500 -0.683 0.000 2.096 228 R HA -0.094 4.246 4.340 0.000 0.000 0.240 228 R C 1.785 177.918 176.300 -0.279 0.000 1.139 228 R CA 1.688 57.354 56.100 -0.723 0.000 0.952 228 R CB -1.272 28.736 30.300 -0.487 0.000 0.854 228 R HN 0.506 nan 8.270 nan 0.000 0.436 229 F N 0.227 120.040 119.950 -0.229 0.000 2.046 229 F HA -0.182 4.345 4.527 0.000 0.000 0.297 229 F C 2.042 177.844 175.800 0.003 0.000 1.123 229 F CA 1.940 59.887 58.000 -0.089 0.000 1.199 229 F CB -0.856 38.095 39.000 -0.082 0.000 0.972 229 F HN -0.099 nan 8.300 nan 0.000 0.474 230 V N 0.948 120.805 119.914 -0.094 0.000 2.250 230 V HA -0.392 3.728 4.120 0.000 0.000 0.250 230 V C 2.792 178.849 176.094 -0.062 0.000 1.060 230 V CA 2.275 64.509 62.300 -0.110 0.000 1.030 230 V CB -1.781 30.062 31.823 0.032 0.000 0.643 230 V HN 0.555 nan 8.190 nan 0.000 0.445 231 A N 0.319 123.107 122.820 -0.053 0.000 1.865 231 A HA -0.140 4.180 4.320 0.000 0.000 0.217 231 A C 2.463 180.093 177.584 0.077 0.000 1.191 231 A CA 2.183 54.230 52.037 0.016 0.000 0.623 231 A CB -1.465 17.545 19.000 0.017 0.000 0.826 231 A HN 0.573 nan 8.150 nan 0.000 0.444 232 G N -1.217 107.674 108.800 0.152 0.000 2.469 232 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 232 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 232 G C 1.437 176.378 174.900 0.069 0.000 1.150 232 G CA 1.338 46.553 45.100 0.192 0.000 0.763 232 G HN 0.452 nan 8.290 nan 0.000 0.561 233 F N 1.854 121.663 119.950 -0.236 0.000 2.031 233 F HA 0.157 4.684 4.527 0.000 0.000 0.295 233 F C 1.646 177.350 175.800 -0.160 0.000 1.133 233 F CA -0.402 57.431 58.000 -0.279 0.000 1.188 233 F CB -0.650 38.029 39.000 -0.535 0.000 0.974 233 F HN 0.003 nan 8.300 nan 0.000 0.473 234 I N 0.265 120.618 120.570 -0.362 0.000 3.246 234 I HA 0.274 4.444 4.170 0.000 0.000 0.280 234 I C 1.310 177.255 176.117 -0.286 0.000 1.239 234 I CA 0.091 61.119 61.300 -0.452 0.000 1.336 234 I CB -0.969 36.886 38.000 -0.240 0.000 1.383 234 I HN 0.510 nan 8.210 nan 0.000 0.617 235 G N 2.483 111.092 108.800 -0.318 0.000 2.641 235 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 235 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 235 G C 0.059 174.828 174.900 -0.218 0.000 1.315 235 G CA -0.074 44.854 45.100 -0.287 0.000 0.907 235 G HN 0.733 nan 8.290 nan 0.000 0.572 236 S N 1.655 117.255 115.700 -0.166 0.000 2.629 236 S HA 0.407 4.877 4.470 0.000 0.000 0.250 236 S C -1.446 173.091 174.600 -0.105 0.000 1.318 236 S CA 0.216 58.345 58.200 -0.119 0.000 0.970 236 S CB -0.438 62.709 63.200 -0.088 0.000 0.996 236 S HN 0.800 nan 8.310 nan 0.000 0.563 237 P HA -0.041 nan 4.420 nan 0.000 0.274 237 P C -0.238 176.994 177.300 -0.113 0.000 1.224 237 P CA 0.337 63.385 63.100 -0.087 0.000 0.803 237 P CB 0.299 31.949 31.700 -0.083 0.000 0.876 238 K N 0.838 121.168 120.400 -0.118 0.000 2.414 238 K HA 0.047 4.368 4.320 0.000 0.000 0.272 238 K C 0.627 177.062 176.600 -0.275 0.000 0.993 238 K CA -0.002 56.197 56.287 -0.147 0.000 0.964 238 K CB 0.045 32.486 32.500 -0.097 0.000 0.925 238 K HN 0.447 nan 8.250 nan 0.000 0.487 239 M N 5.594 124.959 119.600 -0.393 0.000 2.760 239 M HA -0.056 4.424 4.480 0.000 0.000 0.314 239 M C -0.439 175.096 176.300 -1.275 0.000 1.582 239 M CA 0.005 54.928 55.300 -0.628 0.000 1.484 239 M CB -0.396 31.944 32.600 -0.433 0.000 1.621 239 M HN 0.511 nan 8.290 nan 0.000 0.470 240 N N 3.196 121.489 118.700 -0.679 0.000 2.147 240 N HA -0.070 4.670 4.740 0.000 0.000 0.243 240 N C -1.206 173.888 175.510 -0.693 0.000 1.234 240 N CA 1.225 53.962 53.050 -0.521 0.000 0.847 240 N CB 0.274 38.632 38.487 -0.214 0.000 1.083 240 N HN 0.459 nan 8.380 nan 0.000 0.457 241 F N -0.921 119.049 119.950 0.034 0.000 2.741 241 F HA 0.542 5.069 4.527 0.000 0.000 0.313 241 F C -0.540 175.287 175.800 0.045 0.000 1.153 241 F CA -0.862 57.171 58.000 0.055 0.000 0.931 241 F CB 0.661 39.698 39.000 0.061 0.000 1.335 241 F HN 0.239 nan 8.300 nan 0.000 0.460 242 L N -1.878 119.518 121.223 0.289 0.000 3.020 242 L HA 0.765 5.105 4.340 0.000 0.000 0.273 242 L C -3.289 173.645 176.870 0.106 0.000 1.018 242 L CA -2.044 52.887 54.840 0.153 0.000 0.950 242 L CB 0.093 42.217 42.059 0.109 0.000 1.510 242 L HN 0.195 nan 8.230 nan 0.000 0.404 243 P HA 0.667 nan 4.420 nan 0.000 0.274 243 P C -1.019 176.298 177.300 0.029 0.000 1.264 243 P CA -0.156 62.969 63.100 0.041 0.000 0.795 243 P CB 0.631 32.349 31.700 0.030 0.000 1.064 244 V N -3.246 116.675 119.914 0.012 0.000 3.314 244 V HA 0.519 4.639 4.120 0.000 0.000 0.285 244 V C -1.319 174.764 176.094 -0.018 0.000 1.630 244 V CA -0.931 61.365 62.300 -0.007 0.000 1.054 244 V CB 1.998 33.814 31.823 -0.013 0.000 1.191 244 V HN 0.272 nan 8.190 nan 0.000 0.472 245 K N 0.772 121.149 120.400 -0.038 0.000 2.987 245 K HA 0.314 4.634 4.320 0.000 0.000 0.224 245 K C -0.968 175.590 176.600 -0.071 0.000 1.209 245 K CA -0.272 55.989 56.287 -0.044 0.000 0.971 245 K CB 1.668 34.146 32.500 -0.037 0.000 1.252 245 K HN 0.592 nan 8.250 nan 0.000 0.580 246 V N 3.360 123.228 119.914 -0.076 0.000 2.620 246 V HA -0.149 3.971 4.120 0.000 0.000 0.250 246 V C 2.041 178.064 176.094 -0.119 0.000 0.990 246 V CA 1.396 63.629 62.300 -0.112 0.000 1.196 246 V CB -1.301 30.471 31.823 -0.084 0.000 1.075 246 V HN 0.699 nan 8.190 nan 0.000 0.473 247 T N 1.900 116.360 114.554 -0.156 0.000 2.665 247 T HA -0.045 4.305 4.350 0.000 0.000 0.268 247 T C 0.821 175.449 174.700 -0.121 0.000 1.035 247 T CA 1.233 63.253 62.100 -0.133 0.000 1.151 247 T CB 0.136 68.912 68.868 -0.154 0.000 0.862 247 T HN 0.900 nan 8.240 nan 0.000 0.438 248 A N 0.327 123.026 122.820 -0.202 0.000 2.548 248 A HA 0.845 5.165 4.320 0.000 0.000 0.282 248 A C -0.014 177.556 177.584 -0.024 0.000 1.288 248 A CA -0.268 51.719 52.037 -0.083 0.000 0.748 248 A CB 1.301 20.311 19.000 0.017 0.000 1.339 248 A HN 0.872 nan 8.150 nan 0.000 0.475 249 T N -3.966 110.727 114.554 0.232 0.000 2.693 249 T HA 0.904 5.254 4.350 0.000 0.000 0.304 249 T C -0.521 174.385 174.700 0.344 0.000 1.471 249 T CA 0.010 62.293 62.100 0.305 0.000 0.993 249 T CB 0.906 69.853 68.868 0.133 0.000 1.554 249 T HN 2.597 nan 8.240 nan 0.000 0.496 250 A N -0.203 122.742 122.820 0.207 0.000 2.515 250 A HA 0.652 4.972 4.320 0.000 0.000 0.292 250 A C 0.438 178.052 177.584 0.050 0.000 1.065 250 A CA -0.704 51.374 52.037 0.068 0.000 0.641 250 A CB 0.006 18.968 19.000 -0.063 0.000 1.306 250 A HN 0.730 nan 8.150 nan 0.000 0.441 251 I N 0.575 121.150 120.570 0.008 0.000 2.113 251 I HA -0.160 4.010 4.170 0.000 0.000 0.238 251 I C 1.771 177.895 176.117 0.011 0.000 1.070 251 I CA 2.232 63.537 61.300 0.008 0.000 1.332 251 I CB -1.101 36.894 38.000 -0.008 0.000 1.044 251 I HN 0.750 nan 8.210 nan 0.000 0.402 252 D N 0.415 120.810 120.400 -0.009 0.000 2.087 252 D HA -0.079 4.561 4.640 0.000 0.000 0.201 252 D C 1.348 177.668 176.300 0.033 0.000 0.980 252 D CA 0.614 54.612 54.000 -0.004 0.000 0.849 252 D CB -0.434 40.348 40.800 -0.030 0.000 1.001 252 D HN 0.503 nan 8.370 nan 0.000 0.452 253 Q N 0.161 119.977 119.800 0.027 0.000 2.526 253 Q HA 0.401 4.741 4.340 0.000 0.000 0.207 253 Q C -0.707 175.522 176.000 0.382 0.000 1.078 253 Q CA -0.301 55.606 55.803 0.174 0.000 1.041 253 Q CB 1.213 29.988 28.738 0.061 0.000 1.228 253 Q HN -0.059 nan 8.270 nan 0.000 0.603 254 V N 0.793 121.047 119.914 0.566 0.000 2.716 254 V HA 0.087 4.207 4.120 0.000 0.000 0.284 254 V C -0.781 175.247 176.094 -0.111 0.000 1.129 254 V CA -0.648 61.816 62.300 0.273 0.000 0.926 254 V CB 1.465 33.343 31.823 0.092 0.000 1.051 254 V HN 0.816 nan 8.190 nan 0.000 0.458 255 Q N 2.686 121.968 119.800 -0.862 0.000 2.417 255 Q HA 0.668 5.008 4.340 0.000 0.000 0.241 255 Q C -0.416 175.272 176.000 -0.519 0.000 1.008 255 Q CA -0.069 55.027 55.803 -1.177 0.000 0.901 255 Q CB 1.794 29.483 28.738 -1.747 0.000 1.259 255 Q HN 0.858 nan 8.270 nan 0.000 0.489 256 V N -1.102 118.563 119.914 -0.416 0.000 3.206 256 V HA 0.678 4.798 4.120 0.000 0.000 0.305 256 V C -1.547 174.432 176.094 -0.192 0.000 1.257 256 V CA -0.866 61.297 62.300 -0.228 0.000 1.057 256 V CB 2.050 33.785 31.823 -0.146 0.000 1.075 256 V HN 0.956 nan 8.190 nan 0.000 0.443 257 E N 2.023 122.149 120.200 -0.122 0.000 2.542 257 E HA 0.382 4.732 4.350 0.000 0.000 0.298 257 E C -1.373 175.194 176.600 -0.056 0.000 0.980 257 E CA -0.716 55.629 56.400 -0.092 0.000 0.792 257 E CB 1.296 30.943 29.700 -0.088 0.000 1.463 257 E HN 0.784 nan 8.360 nan 0.000 0.389 258 L N 5.123 126.319 121.223 -0.044 0.000 2.506 258 L HA 0.068 4.408 4.340 0.000 0.000 0.281 258 L C -1.063 175.796 176.870 -0.018 0.000 1.228 258 L CA -0.625 54.201 54.840 -0.023 0.000 0.850 258 L CB -0.116 41.933 42.059 -0.017 0.000 1.110 258 L HN 0.592 nan 8.230 nan 0.000 0.496 259 P HA -0.139 nan 4.420 nan 0.000 0.218 259 P C 0.813 178.111 177.300 -0.003 0.000 1.148 259 P CA 1.017 64.115 63.100 -0.004 0.000 0.822 259 P CB 0.013 31.716 31.700 0.006 0.000 0.784 260 M N -1.226 118.372 119.600 -0.003 0.000 2.095 260 M HA 0.050 4.530 4.480 0.000 0.000 0.254 260 M C -1.618 174.679 176.300 -0.006 0.000 1.249 260 M CA -0.720 54.579 55.300 -0.003 0.000 1.084 260 M CB -2.218 30.379 32.600 -0.004 0.000 1.327 260 M HN -0.312 nan 8.290 nan 0.000 0.416 261 P HA -0.174 nan 4.420 nan 0.000 0.214 261 P C 1.040 178.335 177.300 -0.010 0.000 1.163 261 P CA 2.361 65.457 63.100 -0.006 0.000 0.889 261 P CB -0.293 31.405 31.700 -0.004 0.000 0.790 262 N N -0.724 117.969 118.700 -0.012 0.000 2.166 262 N HA -0.173 4.567 4.740 0.000 0.000 0.186 262 N C 0.068 175.567 175.510 -0.019 0.000 1.019 262 N CA 0.901 53.942 53.050 -0.015 0.000 0.856 262 N CB -0.887 37.590 38.487 -0.017 0.000 0.993 262 N HN -0.124 nan 8.380 nan 0.000 0.426 263 R N -0.220 120.267 120.500 -0.021 0.000 3.246 263 R HA -0.149 4.191 4.340 0.000 0.000 0.260 263 R C -1.173 175.106 176.300 -0.036 0.000 1.034 263 R CA 0.399 56.482 56.100 -0.029 0.000 0.691 263 R CB -3.139 27.144 30.300 -0.028 0.000 1.186 263 R HN 0.687 nan 8.270 nan 0.000 0.416 264 Q N 1.660 121.440 119.800 -0.034 0.000 2.580 264 Q HA 0.021 4.361 4.340 0.000 0.000 0.232 264 Q C 0.529 176.496 176.000 -0.054 0.000 1.326 264 Q CA 0.352 56.132 55.803 -0.037 0.000 0.887 264 Q CB 0.222 28.941 28.738 -0.032 0.000 1.617 264 Q HN 0.343 nan 8.270 nan 0.000 0.554 265 Q N 0.397 120.154 119.800 -0.071 0.000 2.700 265 Q HA 0.346 4.686 4.340 0.000 0.000 0.232 265 Q C -0.307 175.623 176.000 -0.117 0.000 1.110 265 Q CA 0.143 55.875 55.803 -0.119 0.000 1.026 265 Q CB 0.791 29.437 28.738 -0.152 0.000 1.311 265 Q HN 0.375 nan 8.270 nan 0.000 0.583 266 V N -0.654 119.147 119.914 -0.188 0.000 3.002 266 V HA 0.162 4.282 4.120 0.000 0.000 0.259 266 V C -1.914 174.057 176.094 -0.205 0.000 1.748 266 V CA -0.758 61.466 62.300 -0.127 0.000 0.954 266 V CB 0.860 32.658 31.823 -0.043 0.000 1.323 266 V HN 0.807 nan 8.190 nan 0.000 0.458 267 W N 5.031 126.314 121.300 -0.028 0.000 1.966 267 W HA 0.755 5.415 4.660 -0.000 0.000 0.367 267 W C -0.047 176.449 176.519 -0.039 0.000 1.451 267 W CA 0.352 57.678 57.345 -0.031 0.000 1.538 267 W CB 0.711 30.151 29.460 -0.033 0.000 1.251 267 W HN 0.710 nan 8.180 nan 0.000 0.671 268 L N -1.470 119.928 121.223 0.292 0.000 3.055 268 L HA 0.258 4.598 4.340 0.000 0.000 0.261 268 L C -2.612 174.334 176.870 0.126 0.000 0.939 268 L CA -1.945 52.973 54.840 0.130 0.000 1.091 268 L CB 1.286 43.373 42.059 0.046 0.000 1.690 268 L HN 0.068 nan 8.230 nan 0.000 0.520 269 P HA -0.027 nan 4.420 nan 0.000 0.218 269 P C 0.383 177.709 177.300 0.044 0.000 1.473 269 P CA 0.463 63.602 63.100 0.065 0.000 0.957 269 P CB 0.235 31.979 31.700 0.073 0.000 1.772 270 V N 0.688 120.625 119.914 0.039 0.000 3.610 270 V HA 0.024 4.144 4.120 0.000 0.000 0.285 270 V C 2.194 178.290 176.094 0.004 0.000 1.012 270 V CA 0.036 62.336 62.300 -0.000 0.000 0.975 270 V CB 1.150 32.961 31.823 -0.020 0.000 1.247 270 V HN 0.099 nan 8.190 nan 0.000 0.424 271 E N 0.327 120.520 120.200 -0.012 0.000 2.028 271 E HA -0.113 4.237 4.350 0.000 0.000 0.191 271 E C 1.770 178.376 176.600 0.011 0.000 0.988 271 E CA 1.922 58.319 56.400 -0.006 0.000 0.799 271 E CB -0.168 29.526 29.700 -0.009 0.000 0.755 271 E HN 0.813 nan 8.360 nan 0.000 0.447 272 S N -1.361 114.350 115.700 0.019 0.000 1.616 272 S HA -0.361 4.109 4.470 0.000 0.000 0.237 272 S C 0.482 175.097 174.600 0.025 0.000 0.811 272 S CA 1.434 59.654 58.200 0.033 0.000 1.381 272 S CB -1.694 61.538 63.200 0.054 0.000 1.728 272 S HN 0.634 nan 8.310 nan 0.000 0.522 273 R N 2.125 122.636 120.500 0.017 0.000 2.740 273 R HA 0.091 4.431 4.340 0.000 0.000 0.263 273 R C 0.080 176.389 176.300 0.015 0.000 0.997 273 R CA 1.328 57.437 56.100 0.014 0.000 1.108 273 R CB -0.557 29.748 30.300 0.009 0.000 0.969 273 R HN 0.585 nan 8.270 nan 0.000 0.431 274 D N 1.129 121.537 120.400 0.014 0.000 2.904 274 D HA -0.152 4.488 4.640 0.000 0.000 0.231 274 D C -1.542 174.767 176.300 0.014 0.000 1.185 274 D CA 1.093 55.101 54.000 0.013 0.000 0.783 274 D CB -0.408 40.400 40.800 0.014 0.000 0.961 274 D HN 0.314 nan 8.370 nan 0.000 0.409 275 V N 2.825 122.748 119.914 0.015 0.000 3.138 275 V HA 0.128 4.248 4.120 0.000 0.000 0.307 275 V C 0.255 176.356 176.094 0.011 0.000 0.985 275 V CA -0.772 61.535 62.300 0.012 0.000 1.291 275 V CB 0.859 32.691 31.823 0.015 0.000 0.933 275 V HN 0.326 nan 8.190 nan 0.000 0.504 276 Q N 1.027 120.832 119.800 0.008 0.000 2.428 276 Q HA 0.362 4.702 4.340 0.000 0.000 0.276 276 Q C 0.613 176.613 176.000 -0.000 0.000 1.059 276 Q CA 0.023 55.830 55.803 0.006 0.000 0.923 276 Q CB 1.045 29.785 28.738 0.005 0.000 1.283 276 Q HN 0.658 nan 8.270 nan 0.000 0.447 277 V N -0.740 119.173 119.914 -0.002 0.000 3.546 277 V HA 0.425 4.545 4.120 0.000 0.000 0.296 277 V C 1.409 177.494 176.094 -0.015 0.000 1.082 277 V CA 0.081 62.374 62.300 -0.012 0.000 1.086 277 V CB -0.286 31.532 31.823 -0.009 0.000 1.174 277 V HN 1.046 nan 8.190 nan 0.000 0.464 278 G N -0.400 108.387 108.800 -0.023 0.000 2.300 278 G HA2 -0.199 3.761 3.960 0.000 0.000 0.267 278 G HA3 -0.199 3.761 3.960 0.000 0.000 0.267 278 G C 0.649 175.539 174.900 -0.016 0.000 0.980 278 G CA 0.829 45.917 45.100 -0.020 0.000 0.635 278 G HN 2.137 nan 8.290 nan 0.000 0.552 279 A N -0.244 122.567 122.820 -0.014 0.000 2.466 279 A HA 0.514 4.834 4.320 0.000 0.000 0.238 279 A C 0.655 178.233 177.584 -0.009 0.000 1.074 279 A CA 0.562 52.594 52.037 -0.009 0.000 0.774 279 A CB 0.123 19.120 19.000 -0.005 0.000 1.015 279 A HN 0.407 nan 8.150 nan 0.000 0.498 280 N N 1.882 120.580 118.700 -0.003 0.000 3.193 280 N HA 0.135 4.875 4.740 0.000 0.000 0.312 280 N C 0.351 175.864 175.510 0.005 0.000 1.261 280 N CA 0.020 53.070 53.050 -0.000 0.000 1.208 280 N CB -0.295 38.193 38.487 0.003 0.000 1.471 280 N HN 0.550 nan 8.380 nan 0.000 0.548 281 M N -0.535 119.066 119.600 0.002 0.000 1.712 281 M HA 0.098 4.579 4.480 0.000 0.000 0.155 281 M C 0.682 176.997 176.300 0.024 0.000 1.239 281 M CA 0.343 55.650 55.300 0.011 0.000 0.705 281 M CB -0.294 32.302 32.600 -0.006 0.000 1.049 281 M HN 0.122 nan 8.290 nan 0.000 0.336 282 S N 0.787 116.511 115.700 0.041 0.000 2.609 282 S HA 0.349 4.819 4.470 0.000 0.000 0.250 282 S C -1.299 173.361 174.600 0.100 0.000 1.112 282 S CA -0.767 57.471 58.200 0.063 0.000 1.102 282 S CB 0.330 63.562 63.200 0.052 0.000 1.124 282 S HN 0.505 nan 8.310 nan 0.000 0.460 283 L N 5.955 127.238 121.223 0.101 0.000 2.623 283 L HA 0.533 4.873 4.340 0.000 0.000 0.281 283 L C 0.734 177.789 176.870 0.308 0.000 1.150 283 L CA 0.600 55.526 54.840 0.144 0.000 0.965 283 L CB -0.315 41.803 42.059 0.099 0.000 1.303 283 L HN 0.676 nan 8.230 nan 0.000 0.467 284 G N 4.624 113.672 108.800 0.413 0.000 2.444 284 G HA2 0.535 4.495 3.960 0.000 0.000 0.268 284 G HA3 0.535 4.495 3.960 0.000 0.000 0.268 284 G C -1.018 174.211 174.900 0.547 0.000 1.203 284 G CA -0.213 45.357 45.100 0.784 0.000 0.835 284 G HN 0.731 nan 8.290 nan 0.000 0.543 285 I N -0.627 120.178 120.570 0.392 0.000 2.739 285 I HA 0.406 4.576 4.170 0.000 0.000 0.295 285 I C -0.897 175.199 176.117 -0.034 0.000 1.677 285 I CA -0.962 60.453 61.300 0.191 0.000 0.976 285 I CB 1.633 39.727 38.000 0.156 0.000 1.430 285 I HN 0.668 nan 8.210 nan 0.000 0.525 286 R N 5.318 125.784 120.500 -0.057 0.000 2.674 286 R HA 0.576 4.916 4.340 0.000 0.000 0.266 286 R C -2.110 174.133 176.300 -0.093 0.000 1.016 286 R CA -1.436 54.567 56.100 -0.161 0.000 1.062 286 R CB 0.497 30.619 30.300 -0.297 0.000 1.142 286 R HN 0.381 nan 8.270 nan 0.000 0.517 287 P HA -0.072 nan 4.420 nan 0.000 0.218 287 P C 0.178 177.541 177.300 0.105 0.000 1.152 287 P CA 0.983 64.111 63.100 0.047 0.000 0.826 287 P CB 0.363 32.084 31.700 0.036 0.000 0.790 288 E N -0.940 119.274 120.200 0.025 0.000 2.049 288 E HA -0.239 4.111 4.350 0.000 0.000 0.198 288 E C 1.903 178.657 176.600 0.256 0.000 1.007 288 E CA 1.587 58.052 56.400 0.108 0.000 0.809 288 E CB -1.322 28.427 29.700 0.081 0.000 0.749 288 E HN 0.540 nan 8.360 nan 0.000 0.450 289 H N 0.077 119.212 119.070 0.109 0.000 2.389 289 H HA 0.054 4.610 4.556 0.000 0.000 0.299 289 H C 0.512 175.890 175.328 0.082 0.000 1.081 289 H CA -0.228 55.874 56.048 0.090 0.000 1.345 289 H CB -0.183 29.623 29.762 0.072 0.000 1.393 289 H HN 0.033 nan 8.280 nan 0.000 0.520 290 L N 3.235 124.574 121.223 0.194 0.000 3.825 290 L HA -0.129 4.211 4.340 0.000 0.000 0.314 290 L C -0.004 176.906 176.870 0.067 0.000 1.349 290 L CA -0.082 54.813 54.840 0.090 0.000 1.174 290 L CB -0.784 41.296 42.059 0.035 0.000 1.523 290 L HN 0.206 nan 8.230 nan 0.000 0.401 291 L N 3.074 124.335 121.223 0.063 0.000 2.473 291 L HA -0.004 4.336 4.340 0.000 0.000 0.280 291 L C -1.564 175.300 176.870 -0.011 0.000 1.266 291 L CA -1.185 53.688 54.840 0.055 0.000 0.824 291 L CB -0.244 41.835 42.059 0.033 0.000 1.091 291 L HN 0.268 nan 8.230 nan 0.000 0.534 292 P HA -0.017 nan 4.420 nan 0.000 0.280 292 P C 0.408 177.648 177.300 -0.099 0.000 1.278 292 P CA -0.233 62.856 63.100 -0.017 0.000 0.787 292 P CB 0.441 32.172 31.700 0.052 0.000 1.163 293 S N -0.220 115.401 115.700 -0.132 0.000 2.348 293 S HA -0.193 4.277 4.470 0.000 0.000 0.221 293 S C 1.411 175.963 174.600 -0.081 0.000 1.033 293 S CA 2.233 60.347 58.200 -0.144 0.000 1.010 293 S CB -1.393 61.714 63.200 -0.155 0.000 0.891 293 S HN 0.613 nan 8.310 nan 0.000 0.442 294 D N 1.349 121.720 120.400 -0.048 0.000 2.075 294 D HA -0.085 4.555 4.640 0.000 0.000 0.196 294 D C 1.908 178.194 176.300 -0.023 0.000 0.985 294 D CA 1.388 55.370 54.000 -0.029 0.000 0.834 294 D CB -0.829 39.963 40.800 -0.014 0.000 0.987 294 D HN 0.516 nan 8.370 nan 0.000 0.452 295 I N 1.250 121.811 120.570 -0.015 0.000 2.077 295 I HA -0.269 3.901 4.170 0.000 0.000 0.231 295 I C 1.810 177.916 176.117 -0.018 0.000 1.011 295 I CA 1.351 62.644 61.300 -0.012 0.000 1.304 295 I CB -0.938 37.059 38.000 -0.004 0.000 1.019 295 I HN 0.174 nan 8.210 nan 0.000 0.388 296 A N 0.896 123.703 122.820 -0.021 0.000 2.280 296 A HA 0.080 4.400 4.320 0.000 0.000 0.268 296 A C 0.752 178.320 177.584 -0.026 0.000 1.111 296 A CA 0.135 52.158 52.037 -0.023 0.000 0.814 296 A CB 0.063 19.049 19.000 -0.024 0.000 1.093 296 A HN 0.449 nan 8.150 nan 0.000 0.498 297 D N -0.352 120.035 120.400 -0.022 0.000 2.120 297 D HA -0.011 4.629 4.640 0.000 0.000 0.202 297 D C 0.814 177.097 176.300 -0.027 0.000 0.972 297 D CA 1.222 55.209 54.000 -0.021 0.000 0.837 297 D CB -0.877 39.916 40.800 -0.012 0.000 0.989 297 D HN 0.304 nan 8.370 nan 0.000 0.469 298 V N 1.997 121.895 119.914 -0.026 0.000 2.462 298 V HA -0.058 4.062 4.120 0.000 0.000 0.233 298 V C 0.672 176.739 176.094 -0.045 0.000 1.188 298 V CA -0.408 61.874 62.300 -0.031 0.000 1.326 298 V CB -1.961 29.847 31.823 -0.024 0.000 1.325 298 V HN 0.015 nan 8.190 nan 0.000 0.485 299 I N 2.945 123.486 120.570 -0.050 0.000 3.584 299 I HA 0.089 4.259 4.170 0.000 0.000 0.260 299 I C 0.763 176.837 176.117 -0.071 0.000 1.324 299 I CA 0.041 61.300 61.300 -0.068 0.000 1.251 299 I CB -0.115 37.850 38.000 -0.059 0.000 1.388 299 I HN 0.500 nan 8.210 nan 0.000 0.665 300 L N 0.949 122.119 121.223 -0.089 0.000 2.332 300 L HA 0.105 4.445 4.340 0.000 0.000 0.260 300 L C 0.023 176.839 176.870 -0.091 0.000 1.344 300 L CA -0.085 54.706 54.840 -0.080 0.000 0.741 300 L CB 0.366 42.375 42.059 -0.084 0.000 0.930 300 L HN 0.690 nan 8.230 nan 0.000 0.556 301 E N 0.089 120.246 120.200 -0.072 0.000 2.391 301 E HA 0.610 4.960 4.350 0.000 0.000 0.255 301 E C 0.512 177.104 176.600 -0.014 0.000 1.187 301 E CA 0.826 57.192 56.400 -0.056 0.000 0.941 301 E CB 1.225 30.900 29.700 -0.041 0.000 1.010 301 E HN 0.436 nan 8.360 nan 0.000 0.458 302 G N 1.180 109.991 108.800 0.019 0.000 2.512 302 G HA2 0.080 4.040 3.960 0.000 0.000 0.181 302 G HA3 0.080 4.040 3.960 0.000 0.000 0.181 302 G C -1.469 173.477 174.900 0.078 0.000 1.173 302 G CA -0.316 44.810 45.100 0.044 0.000 0.988 302 G HN 0.591 nan 8.290 nan 0.000 0.485 303 E N -0.699 119.553 120.200 0.086 0.000 2.317 303 E HA 0.544 4.894 4.350 0.000 0.000 0.270 303 E C -0.809 175.855 176.600 0.107 0.000 0.885 303 E CA -0.775 55.682 56.400 0.096 0.000 0.760 303 E CB 2.438 32.177 29.700 0.065 0.000 1.227 303 E HN 0.339 nan 8.360 nan 0.000 0.434 304 V N 5.615 125.586 119.914 0.095 0.000 2.324 304 V HA -0.061 4.059 4.120 0.000 0.000 0.244 304 V C 1.199 177.317 176.094 0.041 0.000 1.144 304 V CA 0.209 62.544 62.300 0.058 0.000 1.158 304 V CB -0.004 31.811 31.823 -0.012 0.000 1.254 304 V HN 0.695 nan 8.190 nan 0.000 0.492 305 Q N 2.483 122.327 119.800 0.074 0.000 1.942 305 Q HA -0.041 4.299 4.340 0.000 0.000 0.203 305 Q C 0.904 176.899 176.000 -0.009 0.000 0.987 305 Q CA 1.366 57.203 55.803 0.057 0.000 0.844 305 Q CB 0.021 28.827 28.738 0.114 0.000 0.911 305 Q HN 0.588 nan 8.270 nan 0.000 0.423 306 V N -0.387 119.491 119.914 -0.059 0.000 3.336 306 V HA 0.325 4.445 4.120 0.000 0.000 0.314 306 V C 0.242 176.207 176.094 -0.214 0.000 1.088 306 V CA -0.491 61.644 62.300 -0.274 0.000 1.033 306 V CB 1.992 33.275 31.823 -0.899 0.000 1.181 306 V HN 0.070 nan 8.190 nan 0.000 0.449 307 V N 0.550 120.325 119.914 -0.232 0.000 3.317 307 V HA 0.165 4.285 4.120 0.000 0.000 0.363 307 V C -0.176 175.829 176.094 -0.148 0.000 1.205 307 V CA -0.387 61.816 62.300 -0.163 0.000 1.598 307 V CB 0.598 32.346 31.823 -0.126 0.000 0.958 307 V HN 0.917 nan 8.190 nan 0.000 0.534 308 E N 2.681 122.785 120.200 -0.160 0.000 1.833 308 E HA 0.094 4.444 4.350 0.000 0.000 0.258 308 E C 0.346 176.895 176.600 -0.085 0.000 1.257 308 E CA -0.239 56.094 56.400 -0.112 0.000 1.003 308 E CB 0.372 30.023 29.700 -0.080 0.000 1.068 308 E HN 0.477 nan 8.360 nan 0.000 0.422 309 Q N 1.128 120.882 119.800 -0.077 0.000 2.700 309 Q HA 0.108 4.448 4.340 0.000 0.000 0.232 309 Q C 0.681 176.649 176.000 -0.054 0.000 1.110 309 Q CA 0.422 56.186 55.803 -0.065 0.000 1.026 309 Q CB 0.667 29.372 28.738 -0.054 0.000 1.311 309 Q HN 0.605 nan 8.270 nan 0.000 0.583 310 L N -1.522 119.672 121.223 -0.047 0.000 4.778 310 L HA 0.079 4.420 4.340 0.000 0.000 0.495 310 L C 0.801 177.650 176.870 -0.036 0.000 0.940 310 L CA 0.625 55.442 54.840 -0.039 0.000 1.887 310 L CB -0.596 41.440 42.059 -0.039 0.000 1.554 310 L HN 0.873 nan 8.230 nan 0.000 0.553 311 G N 2.321 111.099 108.800 -0.037 0.000 4.297 311 G HA2 -0.538 3.422 3.960 0.000 0.000 0.359 311 G HA3 -0.538 3.422 3.960 0.000 0.000 0.359 311 G C 0.582 175.463 174.900 -0.032 0.000 1.454 311 G CA 1.200 46.281 45.100 -0.031 0.000 1.272 311 G HN 0.939 nan 8.290 nan 0.000 0.797 312 N N 2.648 121.331 118.700 -0.028 0.000 2.654 312 N HA 0.297 5.037 4.740 0.000 0.000 0.204 312 N C 0.407 175.898 175.510 -0.032 0.000 1.446 312 N CA 1.896 54.931 53.050 -0.026 0.000 0.895 312 N CB -0.322 38.151 38.487 -0.023 0.000 1.132 312 N HN 1.198 nan 8.380 nan 0.000 0.462 313 E N -4.176 115.999 120.200 -0.042 0.000 2.023 313 E HA 0.106 4.456 4.350 0.000 0.000 0.251 313 E C -1.626 174.927 176.600 -0.078 0.000 1.800 313 E CA -1.048 55.317 56.400 -0.058 0.000 1.160 313 E CB -0.315 29.353 29.700 -0.054 0.000 1.460 313 E HN -0.004 nan 8.360 nan 0.000 0.561 314 T N -0.315 114.171 114.554 -0.115 0.000 2.792 314 T HA 0.544 4.894 4.350 0.000 0.000 0.303 314 T C -1.547 173.047 174.700 -0.177 0.000 1.310 314 T CA -0.753 61.263 62.100 -0.140 0.000 1.007 314 T CB 1.758 70.525 68.868 -0.168 0.000 1.335 314 T HN 0.456 nan 8.240 nan 0.000 0.504 315 Q N 1.208 120.916 119.800 -0.152 0.000 3.782 315 Q HA 0.303 4.643 4.340 0.000 0.000 0.173 315 Q C -1.207 174.806 176.000 0.021 0.000 0.841 315 Q CA -0.162 55.590 55.803 -0.086 0.000 0.810 315 Q CB 0.910 29.655 28.738 0.011 0.000 1.481 315 Q HN 0.537 nan 8.270 nan 0.000 0.465 316 I N 1.970 122.533 120.570 -0.012 0.000 2.441 316 I HA 0.186 4.356 4.170 0.000 0.000 0.287 316 I C 0.644 176.950 176.117 0.315 0.000 1.049 316 I CA -0.239 61.109 61.300 0.080 0.000 1.381 316 I CB 0.553 38.524 38.000 -0.049 0.000 1.409 316 I HN 0.440 nan 8.210 nan 0.000 0.523 317 H N 6.424 125.529 119.070 0.059 0.000 2.546 317 H HA 0.532 5.088 4.556 0.000 0.000 0.365 317 H C -0.598 174.781 175.328 0.085 0.000 1.220 317 H CA -0.672 55.420 56.048 0.073 0.000 1.386 317 H CB 1.539 31.323 29.762 0.037 0.000 1.510 317 H HN 0.399 nan 8.280 nan 0.000 0.591 318 I N 1.771 122.465 120.570 0.207 0.000 2.594 318 I HA -0.057 4.113 4.170 0.000 0.000 0.272 318 I C -0.345 175.831 176.117 0.099 0.000 1.225 318 I CA -0.231 61.161 61.300 0.153 0.000 1.084 318 I CB 1.622 39.735 38.000 0.189 0.000 1.324 318 I HN 0.548 nan 8.210 nan 0.000 0.481 319 Q N 6.776 126.629 119.800 0.088 0.000 2.426 319 Q HA 0.164 4.504 4.340 0.000 0.000 0.253 319 Q C -0.309 175.723 176.000 0.054 0.000 1.313 319 Q CA 0.148 55.989 55.803 0.063 0.000 0.902 319 Q CB 0.226 29.000 28.738 0.060 0.000 1.563 319 Q HN 0.589 nan 8.270 nan 0.000 0.517 320 I N 6.490 127.087 120.570 0.044 0.000 2.692 320 I HA 0.066 4.236 4.170 0.000 0.000 0.284 320 I C -1.512 174.622 176.117 0.028 0.000 1.159 320 I CA -1.602 59.718 61.300 0.033 0.000 1.423 320 I CB 0.343 38.356 38.000 0.022 0.000 1.380 320 I HN 0.545 nan 8.210 nan 0.000 0.580 321 P HA -0.005 nan 4.420 nan 0.000 0.271 321 P C -0.098 177.213 177.300 0.018 0.000 1.233 321 P CA -0.031 63.081 63.100 0.021 0.000 0.789 321 P CB 0.643 32.353 31.700 0.017 0.000 0.951 322 S N -0.925 114.785 115.700 0.017 0.000 3.614 322 S HA -0.153 4.317 4.470 0.000 0.000 0.360 322 S C 0.128 174.740 174.600 0.020 0.000 1.023 322 S CA 0.861 59.071 58.200 0.016 0.000 1.114 322 S CB -1.934 61.273 63.200 0.011 0.000 0.907 322 S HN 0.433 nan 8.310 nan 0.000 0.470 323 I N -1.287 119.298 120.570 0.025 0.000 2.882 323 I HA 0.333 4.503 4.170 0.000 0.000 0.298 323 I C 0.866 177.004 176.117 0.034 0.000 1.462 323 I CA -1.275 60.043 61.300 0.031 0.000 1.000 323 I CB 1.293 39.315 38.000 0.036 0.000 1.340 323 I HN -0.177 nan 8.210 nan 0.000 0.462 324 R N 0.943 121.466 120.500 0.038 0.000 2.055 324 R HA 0.082 4.422 4.340 0.000 0.000 0.228 324 R C 0.311 176.635 176.300 0.040 0.000 1.143 324 R CA 0.897 57.020 56.100 0.038 0.000 0.945 324 R CB -0.289 30.035 30.300 0.041 0.000 0.841 324 R HN 0.531 nan 8.270 nan 0.000 0.429 325 Q N 2.370 122.198 119.800 0.047 0.000 2.315 325 Q HA 0.012 4.353 4.340 0.000 0.000 0.289 325 Q C -0.033 175.984 176.000 0.028 0.000 1.044 325 Q CA 0.378 56.205 55.803 0.040 0.000 0.920 325 Q CB 0.225 28.995 28.738 0.055 0.000 1.214 325 Q HN 0.108 nan 8.270 nan 0.000 0.392 326 N N 0.971 119.681 118.700 0.017 0.000 2.327 326 N HA 0.288 5.028 4.740 0.000 0.000 0.257 326 N C -0.667 174.839 175.510 -0.006 0.000 1.281 326 N CA -0.500 52.563 53.050 0.022 0.000 0.942 326 N CB 0.352 38.861 38.487 0.036 0.000 1.199 326 N HN 0.319 nan 8.380 nan 0.000 0.532 327 L N 1.207 122.437 121.223 0.011 0.000 2.342 327 L HA 0.411 4.751 4.340 0.000 0.000 0.276 327 L C -0.616 176.258 176.870 0.007 0.000 0.997 327 L CA -0.636 54.203 54.840 -0.002 0.000 0.838 327 L CB 0.840 42.912 42.059 0.023 0.000 1.224 327 L HN 0.233 nan 8.230 nan 0.000 0.416 328 V N 4.192 124.055 119.914 -0.084 0.000 3.681 328 V HA 0.079 4.199 4.120 0.000 0.000 0.298 328 V C -0.546 175.648 176.094 0.166 0.000 1.097 328 V CA -0.053 62.199 62.300 -0.080 0.000 1.125 328 V CB 0.455 32.194 31.823 -0.141 0.000 1.140 328 V HN 0.750 nan 8.190 nan 0.000 0.476 329 Y N 1.414 121.735 120.300 0.035 0.000 2.434 329 Y HA 0.369 4.919 4.550 0.000 0.000 0.312 329 Y C -0.051 175.890 175.900 0.069 0.000 1.162 329 Y CA -1.062 57.081 58.100 0.072 0.000 1.471 329 Y CB -0.012 38.528 38.460 0.133 0.000 1.179 329 Y HN 0.622 nan 8.280 nan 0.000 0.485 330 R N 2.619 123.193 120.500 0.124 0.000 2.726 330 R HA 0.526 4.866 4.340 0.000 0.000 0.272 330 R C -0.638 175.610 176.300 -0.086 0.000 1.097 330 R CA -0.219 55.863 56.100 -0.030 0.000 1.198 330 R CB 0.960 31.274 30.300 0.023 0.000 1.114 330 R HN 0.729 nan 8.270 nan 0.000 0.550 331 Q N 0.757 120.497 119.800 -0.101 0.000 2.896 331 Q HA 0.010 4.350 4.340 0.000 0.000 0.241 331 Q C -1.625 174.341 176.000 -0.056 0.000 0.999 331 Q CA -0.558 55.212 55.803 -0.054 0.000 0.912 331 Q CB 0.823 29.478 28.738 -0.138 0.000 2.012 331 Q HN 0.610 nan 8.270 nan 0.000 0.489 332 N N 1.746 120.440 118.700 -0.010 0.000 2.326 332 N HA 0.090 4.830 4.740 0.000 0.000 0.239 332 N C -0.535 174.960 175.510 -0.026 0.000 1.301 332 N CA 1.007 54.049 53.050 -0.013 0.000 0.909 332 N CB 0.408 38.899 38.487 0.007 0.000 1.156 332 N HN 0.786 nan 8.380 nan 0.000 0.462 333 D N -0.631 119.755 120.400 -0.024 0.000 10.575 333 D HA -0.212 4.428 4.640 0.000 0.000 0.337 333 D C -0.358 175.916 176.300 -0.042 0.000 2.878 333 D CA 0.376 54.361 54.000 -0.025 0.000 2.474 333 D CB 0.347 41.142 40.800 -0.010 0.000 1.058 333 D HN 0.106 nan 8.370 nan 0.000 0.869 334 V N 1.070 120.960 119.914 -0.040 0.000 3.766 334 V HA 0.433 4.553 4.120 0.000 0.000 0.286 334 V C 0.924 176.991 176.094 -0.045 0.000 1.055 334 V CA -0.193 62.076 62.300 -0.052 0.000 1.060 334 V CB 0.922 32.719 31.823 -0.042 0.000 1.210 334 V HN 0.515 nan 8.190 nan 0.000 0.457 335 V N 1.403 121.284 119.914 -0.054 0.000 3.266 335 V HA 0.146 4.266 4.120 0.000 0.000 0.246 335 V C -0.470 175.591 176.094 -0.055 0.000 0.914 335 V CA -0.410 61.868 62.300 -0.037 0.000 1.015 335 V CB 0.959 32.765 31.823 -0.029 0.000 0.975 335 V HN 0.658 nan 8.190 nan 0.000 0.512 336 L N 3.554 124.754 121.223 -0.038 0.000 2.573 336 L HA 0.258 4.598 4.340 0.000 0.000 0.290 336 L C -0.061 176.775 176.870 -0.057 0.000 1.247 336 L CA 0.722 55.535 54.840 -0.045 0.000 0.876 336 L CB 0.649 42.693 42.059 -0.025 0.000 1.123 336 L HN 0.475 nan 8.230 nan 0.000 0.505 337 V N 2.921 122.786 119.914 -0.082 0.000 3.999 337 V HA 0.021 4.141 4.120 0.000 0.000 0.256 337 V C -0.208 175.824 176.094 -0.104 0.000 0.895 337 V CA -0.763 61.470 62.300 -0.112 0.000 1.233 337 V CB 0.845 32.515 31.823 -0.255 0.000 0.783 337 V HN 0.786 nan 8.190 nan 0.000 0.493 338 E N 1.999 122.162 120.200 -0.061 0.000 2.485 338 E HA 0.064 4.415 4.350 0.000 0.000 0.266 338 E C 0.424 176.990 176.600 -0.057 0.000 1.137 338 E CA 0.266 56.635 56.400 -0.051 0.000 1.010 338 E CB 1.048 30.731 29.700 -0.028 0.000 0.986 338 E HN 0.627 nan 8.360 nan 0.000 0.460 339 E N -0.275 119.895 120.200 -0.049 0.000 2.397 339 E HA 0.047 4.397 4.350 0.000 0.000 0.254 339 E C 1.176 177.764 176.600 -0.020 0.000 1.231 339 E CA 0.494 56.868 56.400 -0.043 0.000 0.954 339 E CB 0.405 30.081 29.700 -0.041 0.000 1.024 339 E HN 0.761 nan 8.360 nan 0.000 0.481 340 G N 0.398 109.194 108.800 -0.007 0.000 2.494 340 G HA2 -0.421 3.539 3.960 0.000 0.000 0.252 340 G HA3 -0.421 3.539 3.960 0.000 0.000 0.252 340 G C 0.597 175.510 174.900 0.021 0.000 1.025 340 G CA 0.755 45.861 45.100 0.010 0.000 0.638 340 G HN 0.820 nan 8.290 nan 0.000 0.544 341 A N 0.054 122.883 122.820 0.016 0.000 2.475 341 A HA 0.568 4.888 4.320 0.000 0.000 0.239 341 A C 1.181 178.809 177.584 0.072 0.000 1.087 341 A CA 1.523 53.581 52.037 0.035 0.000 0.779 341 A CB -0.080 18.935 19.000 0.025 0.000 1.036 341 A HN 1.908 nan 8.150 nan 0.000 0.506 342 T N -1.587 113.027 114.554 0.100 0.000 2.726 342 T HA 0.563 4.914 4.350 0.000 0.000 0.294 342 T C -0.376 174.502 174.700 0.297 0.000 1.013 342 T CA 0.439 62.626 62.100 0.144 0.000 0.996 342 T CB 0.256 69.185 68.868 0.101 0.000 1.016 342 T HN 1.261 nan 8.240 nan 0.000 0.529 343 F N -0.854 119.106 119.950 0.016 0.000 3.394 343 F HA 0.594 5.121 4.527 0.000 0.000 0.329 343 F C -1.301 174.492 175.800 -0.011 0.000 1.063 343 F CA 0.014 58.023 58.000 0.015 0.000 0.832 343 F CB 0.674 39.697 39.000 0.037 0.000 1.530 343 F HN 1.120 nan 8.300 nan 0.000 0.459 344 A N 1.003 123.412 122.820 -0.686 0.000 2.452 344 A HA 0.794 5.114 4.320 0.000 0.000 0.294 344 A C -2.206 174.990 177.584 -0.647 0.000 1.010 344 A CA 0.082 51.848 52.037 -0.451 0.000 0.613 344 A CB 0.821 19.655 19.000 -0.277 0.000 1.363 344 A HN 1.720 nan 8.150 nan 0.000 0.463 345 I N -3.212 117.124 120.570 -0.390 0.000 3.033 345 I HA 0.712 4.882 4.170 0.000 0.000 0.306 345 I C 0.178 176.171 176.117 -0.207 0.000 1.473 345 I CA -0.325 60.757 61.300 -0.363 0.000 0.951 345 I CB 0.997 38.697 38.000 -0.500 0.000 1.338 345 I HN 1.385 nan 8.210 nan 0.000 0.518 346 G N 2.699 111.406 108.800 -0.155 0.000 2.367 346 G HA2 0.416 4.376 3.960 0.000 0.000 0.280 346 G HA3 0.416 4.376 3.960 0.000 0.000 0.280 346 G C -0.117 174.753 174.900 -0.049 0.000 1.175 346 G CA -0.378 44.672 45.100 -0.084 0.000 1.001 346 G HN 0.673 nan 8.290 nan 0.000 0.437 347 L N 6.606 127.805 121.223 -0.040 0.000 2.382 347 L HA 0.229 4.569 4.340 0.000 0.000 0.259 347 L C -1.562 175.307 176.870 -0.002 0.000 1.291 347 L CA -1.756 53.075 54.840 -0.014 0.000 1.176 347 L CB 0.273 42.323 42.059 -0.016 0.000 1.373 347 L HN 0.353 nan 8.230 nan 0.000 0.426 348 P HA 0.070 nan 4.420 nan 0.000 0.257 348 P C -1.992 175.306 177.300 -0.004 0.000 1.227 348 P CA -1.013 62.086 63.100 -0.001 0.000 0.981 348 P CB 0.134 31.843 31.700 0.014 0.000 1.044 349 P HA -0.241 nan 4.420 nan 0.000 0.214 349 P C 1.209 178.479 177.300 -0.050 0.000 1.169 349 P CA 1.899 64.987 63.100 -0.019 0.000 0.908 349 P CB 0.108 31.801 31.700 -0.011 0.000 0.791 350 E N 0.023 120.137 120.200 -0.143 0.000 2.065 350 E HA -0.216 4.134 4.350 0.000 0.000 0.201 350 E C 2.265 178.810 176.600 -0.092 0.000 1.016 350 E CA 1.201 57.408 56.400 -0.321 0.000 0.818 350 E CB -1.185 28.042 29.700 -0.788 0.000 0.749 350 E HN 0.107 nan 8.360 nan 0.000 0.453 351 R N 0.617 121.109 120.500 -0.014 0.000 2.103 351 R HA -0.064 4.276 4.340 0.000 0.000 0.234 351 R C 1.216 177.574 176.300 0.096 0.000 1.132 351 R CA 1.007 57.183 56.100 0.125 0.000 0.925 351 R CB -1.243 29.108 30.300 0.086 0.000 0.842 351 R HN 0.310 nan 8.270 nan 0.000 0.430 352 C N -0.998 118.358 119.300 0.093 0.000 2.872 352 C HA -0.206 4.254 4.460 0.000 0.000 0.385 352 C C 0.826 175.814 174.990 -0.003 0.000 0.991 352 C CA 0.675 59.748 59.018 0.093 0.000 1.177 352 C CB -0.855 26.915 27.740 0.050 0.000 1.964 352 C HN 0.643 nan 8.230 nan 0.000 0.451 353 H N -2.081 117.024 119.070 0.057 0.000 2.932 353 H HA 0.760 5.316 4.556 0.000 0.000 0.307 353 H C -0.804 174.392 175.328 -0.220 0.000 1.391 353 H CA -0.342 55.665 56.048 -0.068 0.000 1.130 353 H CB 1.155 30.991 29.762 0.123 0.000 1.836 353 H HN 0.744 nan 8.280 nan 0.000 0.522 354 L N 0.568 121.454 121.223 -0.562 0.000 2.947 354 L HA 0.640 4.980 4.340 0.000 0.000 0.267 354 L C -2.121 174.034 176.870 -1.191 0.000 1.004 354 L CA -0.436 54.082 54.840 -0.537 0.000 0.937 354 L CB 1.490 43.405 42.059 -0.240 0.000 1.496 354 L HN 0.590 nan 8.230 nan 0.000 0.409 355 F N 0.263 120.225 119.950 0.019 0.000 2.688 355 F HA 0.612 5.139 4.527 0.000 0.000 0.308 355 F C 0.047 175.839 175.800 -0.014 0.000 1.117 355 F CA -0.794 57.207 58.000 0.002 0.000 0.976 355 F CB 1.540 40.519 39.000 -0.034 0.000 1.291 355 F HN 0.436 nan 8.300 nan 0.000 0.439 356 R N 0.539 121.134 120.500 0.158 0.000 2.896 356 R HA 0.122 4.462 4.340 0.000 0.000 0.283 356 R C 1.170 177.511 176.300 0.069 0.000 1.201 356 R CA -0.275 55.874 56.100 0.082 0.000 1.178 356 R CB 0.303 30.640 30.300 0.061 0.000 1.152 356 R HN 0.857 nan 8.270 nan 0.000 0.590 357 E N 1.093 121.316 120.200 0.038 0.000 2.031 357 E HA -0.217 4.133 4.350 0.000 0.000 0.193 357 E C 0.533 177.142 176.600 0.017 0.000 0.994 357 E CA 1.983 58.396 56.400 0.022 0.000 0.800 357 E CB -0.141 29.567 29.700 0.013 0.000 0.752 357 E HN 0.691 nan 8.360 nan 0.000 0.447 358 D N -1.107 119.304 120.400 0.019 0.000 2.403 358 D HA 0.037 4.677 4.640 0.000 0.000 0.260 358 D C 1.129 177.437 176.300 0.013 0.000 1.243 358 D CA 0.685 54.691 54.000 0.010 0.000 0.918 358 D CB -0.296 40.511 40.800 0.011 0.000 0.939 358 D HN 0.373 nan 8.370 nan 0.000 0.507 359 G N 0.224 109.037 108.800 0.020 0.000 2.216 359 G HA2 -0.407 3.554 3.960 0.000 0.000 0.269 359 G HA3 -0.407 3.554 3.960 0.000 0.000 0.269 359 G C 0.757 175.693 174.900 0.059 0.000 0.981 359 G CA 1.143 46.248 45.100 0.008 0.000 0.658 359 G HN 0.747 nan 8.290 nan 0.000 0.539 360 T N -1.388 113.230 114.554 0.105 0.000 2.734 360 T HA 0.504 4.854 4.350 0.000 0.000 0.314 360 T C 0.997 175.914 174.700 0.362 0.000 1.057 360 T CA 0.258 62.454 62.100 0.159 0.000 1.047 360 T CB 1.312 70.242 68.868 0.103 0.000 0.991 360 T HN 1.675 nan 8.240 nan 0.000 0.540 361 A N 0.590 123.616 122.820 0.345 0.000 2.618 361 A HA 0.283 4.603 4.320 0.000 0.000 0.293 361 A C 0.914 178.597 177.584 0.166 0.000 1.413 361 A CA -0.696 51.583 52.037 0.403 0.000 1.074 361 A CB -1.508 17.663 19.000 0.285 0.000 1.087 361 A HN 0.928 nan 8.150 nan 0.000 0.553 362 C N 3.460 122.750 119.300 -0.017 0.000 3.260 362 C HA 0.089 4.549 4.460 0.000 0.000 0.459 362 C C 1.527 176.474 174.990 -0.073 0.000 1.044 362 C CA -0.262 58.691 59.018 -0.109 0.000 1.091 362 C CB -2.277 25.310 27.740 -0.254 0.000 1.536 362 C HN 0.858 nan 8.230 nan 0.000 0.590 363 R N 2.835 123.329 120.500 -0.011 0.000 3.716 363 R HA -0.100 4.240 4.340 0.000 0.000 0.303 363 R C 0.302 176.557 176.300 -0.074 0.000 0.831 363 R CA 0.620 56.699 56.100 -0.036 0.000 0.969 363 R CB -0.530 29.736 30.300 -0.056 0.000 0.957 363 R HN 0.621 nan 8.270 nan 0.000 0.374 364 R N 4.769 125.237 120.500 -0.054 0.000 2.549 364 R HA -0.095 4.245 4.340 0.000 0.000 0.336 364 R C 0.940 177.227 176.300 -0.021 0.000 0.891 364 R CA 0.049 56.134 56.100 -0.026 0.000 1.102 364 R CB 0.135 30.435 30.300 0.000 0.000 0.899 364 R HN 0.595 nan 8.270 nan 0.000 0.407 365 L N 1.699 122.922 121.223 -0.001 0.000 2.027 365 L HA -0.138 4.202 4.340 0.000 0.000 0.206 365 L C 1.370 178.279 176.870 0.064 0.000 1.074 365 L CA 0.855 55.696 54.840 0.001 0.000 0.745 365 L CB -0.572 41.494 42.059 0.011 0.000 0.898 365 L HN 0.709 nan 8.230 nan 0.000 0.433 366 H N 2.441 121.523 119.070 0.020 0.000 3.426 366 H HA -0.014 4.542 4.556 0.000 0.000 0.218 366 H C 0.376 175.740 175.328 0.060 0.000 0.938 366 H CA -0.300 55.759 56.048 0.020 0.000 1.380 366 H CB -0.393 29.362 29.762 -0.011 0.000 1.571 366 H HN -0.008 nan 8.280 nan 0.000 0.524 367 K N 2.888 123.236 120.400 -0.086 0.000 2.218 367 K HA 0.173 4.493 4.320 0.000 0.000 0.250 367 K C 0.196 176.557 176.600 -0.398 0.000 1.024 367 K CA 0.476 56.688 56.287 -0.125 0.000 0.842 367 K CB 0.329 32.819 32.500 -0.018 0.000 1.041 367 K HN 0.861 nan 8.250 nan 0.000 0.522 368 E N -0.980 119.054 120.200 -0.277 0.000 2.432 368 E HA 0.234 4.585 4.350 0.000 0.000 0.279 368 E C -2.663 173.815 176.600 -0.202 0.000 1.099 368 E CA -1.472 54.732 56.400 -0.328 0.000 0.859 368 E CB 1.338 30.677 29.700 -0.602 0.000 1.402 368 E HN 0.436 nan 8.360 nan 0.000 0.451 369 P HA 0.126 nan 4.420 nan 0.000 0.273 369 P C 0.022 177.287 177.300 -0.058 0.000 1.250 369 P CA 0.393 63.444 63.100 -0.082 0.000 0.793 369 P CB 0.203 31.871 31.700 -0.053 0.000 1.011 370 G N -0.409 108.384 108.800 -0.011 0.000 2.334 370 G HA2 -0.072 3.888 3.960 0.000 0.000 0.279 370 G HA3 -0.072 3.888 3.960 0.000 0.000 0.279 370 G C -0.074 174.841 174.900 0.025 0.000 0.918 370 G CA 0.167 45.278 45.100 0.018 0.000 1.314 370 G HN 0.509 nan 8.290 nan 0.000 0.463 371 V N 0.508 120.436 119.914 0.023 0.000 3.829 371 V HA 0.514 4.634 4.120 0.000 0.000 0.409 371 V C 0.877 177.018 176.094 0.078 0.000 1.319 371 V CA -0.545 61.789 62.300 0.058 0.000 1.906 371 V CB -0.034 31.797 31.823 0.014 0.000 0.812 371 V HN 1.466 nan 8.190 nan 0.000 0.520 372 A N 0.000 122.858 122.820 0.063 0.000 2.254 372 A HA 0.000 4.320 4.320 0.000 0.000 0.244 372 A CA 0.000 52.068 52.037 0.052 0.000 0.836 372 A CB 0.000 19.024 19.000 0.040 0.000 0.831 372 A HN 0.000 nan 8.150 nan 0.000 0.486