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 1tui_1_C DATA FIRST_RESID 9 DATA SEQUENCE KPHVNVGTIG HVDHGKTTLT AALTYVAAAE NPNVEVKDYG DIDKAPEERA DATA SEQUENCE RGITINTAHV EYETAKRHYS HVDCPGHADY IKNMITGAAQ MDGAILVVSA DATA SEQUENCE ADGPMPQTRE HILLARQVGV PYIVVFMNKV DMVDDPELLD LVEMEVRDLL DATA SEQUENCE NQYEFPGDEV PVIRGSALLA LEEMHKNPKT KRGENEWVDK IWELLDAIDE DATA SEQUENCE YIPTPVRDVD KPFLMPVEDV FTITGRGTVA TGRIERGKVK VGDEVEIVGL DATA SEQUENCE APETRKTVVT GVEMHRKTLQ EGIAGDNVGL LLRGVSREEV ERGQVLAKPG DATA SEQUENCE SITPHTKFEA SVYILKKEEG GRHTGFFTGY RPQFYFRTTD VTGVVRLPQG DATA SEQUENCE VEMVMPGDNV TFTVELIKPV ALEEGLRFAI REGGRTVGAG VVTKILE 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.659 176.600 0.099 0.000 0.988 9 K CA 0.000 56.329 56.287 0.071 0.000 0.838 9 K CB 0.000 32.549 32.500 0.081 0.000 1.064 10 P HA -0.064 nan 4.420 nan 0.000 0.267 10 P C -0.975 176.350 177.300 0.042 0.000 1.195 10 P CA 0.136 63.259 63.100 0.038 0.000 0.773 10 P CB 0.378 32.078 31.700 -0.000 0.000 0.837 11 H N 0.788 119.836 119.070 -0.036 0.000 2.466 11 H HA 0.595 5.151 4.556 0.000 0.000 0.338 11 H C -1.110 174.190 175.328 -0.046 0.000 1.091 11 H CA -0.698 55.322 56.048 -0.048 0.000 1.207 11 H CB 0.874 30.623 29.762 -0.021 0.000 1.466 11 H HN 0.086 nan 8.280 nan 0.000 0.493 12 V N 4.636 124.130 119.914 -0.700 0.000 2.735 12 V HA 0.309 4.429 4.120 0.000 0.000 0.310 12 V C -0.323 175.529 176.094 -0.404 0.000 1.061 12 V CA -1.214 60.856 62.300 -0.382 0.000 0.913 12 V CB 2.033 33.803 31.823 -0.087 0.000 1.005 12 V HN 0.814 nan 8.190 nan 0.000 0.428 13 N N 2.505 121.115 118.700 -0.149 0.000 2.426 13 N HA 0.608 5.348 4.740 0.000 0.000 0.257 13 N C -0.355 175.173 175.510 0.030 0.000 1.002 13 N CA -0.002 53.023 53.050 -0.041 0.000 0.942 13 N CB 2.153 40.648 38.487 0.013 0.000 1.112 13 N HN 0.737 nan 8.380 nan 0.000 0.499 14 V N -0.577 119.356 119.914 0.030 0.000 3.145 14 V HA 1.065 5.185 4.120 0.000 0.000 0.311 14 V C 0.238 176.228 176.094 -0.174 0.000 1.238 14 V CA -0.807 61.489 62.300 -0.007 0.000 1.066 14 V CB 1.625 33.478 31.823 0.049 0.000 1.144 14 V HN 0.619 nan 8.190 nan 0.000 0.465 15 G N -0.294 108.330 108.800 -0.294 0.000 2.519 15 G HA2 0.576 4.536 3.960 0.000 0.000 0.292 15 G HA3 0.576 4.536 3.960 0.000 0.000 0.292 15 G C -0.781 173.937 174.900 -0.303 0.000 1.507 15 G CA -0.010 44.742 45.100 -0.580 0.000 0.806 15 G HN 1.437 nan 8.290 nan 0.000 0.523 16 T N -0.411 114.011 114.554 -0.220 0.000 2.806 16 T HA 0.676 5.026 4.350 0.000 0.000 0.290 16 T C 0.654 175.394 174.700 0.066 0.000 0.966 16 T CA -0.426 61.690 62.100 0.027 0.000 1.060 16 T CB 1.082 70.036 68.868 0.144 0.000 0.927 16 T HN 1.085 nan 8.240 nan 0.000 0.485 17 I N -1.026 119.528 120.570 -0.027 0.000 3.170 17 I HA 0.981 5.151 4.170 0.000 0.000 0.312 17 I C 0.195 176.263 176.117 -0.081 0.000 1.085 17 I CA -1.280 59.891 61.300 -0.216 0.000 0.999 17 I CB 1.837 39.735 38.000 -0.170 0.000 1.233 17 I HN 1.060 nan 8.210 nan 0.000 0.467 18 G N 0.508 109.352 108.800 0.073 0.000 2.340 18 G HA2 0.021 3.981 3.960 0.000 0.000 0.527 18 G HA3 0.021 3.981 3.960 0.000 0.000 0.527 18 G C -1.323 173.436 174.900 -0.234 0.000 1.381 18 G CA -0.774 44.306 45.100 -0.033 0.000 1.001 18 G HN 1.089 nan 8.290 nan 0.000 0.626 19 H N -0.559 118.237 119.070 -0.457 0.000 2.822 19 H HA 0.324 4.880 4.556 0.000 0.000 0.373 19 H C 1.058 176.108 175.328 -0.463 0.000 1.223 19 H CA 0.976 56.638 56.048 -0.643 0.000 1.436 19 H CB 0.936 30.083 29.762 -1.025 0.000 1.439 19 H HN 0.442 nan 8.280 nan 0.000 0.618 20 V N 2.775 122.322 119.914 -0.612 0.000 2.763 20 V HA -0.091 4.030 4.120 0.000 0.000 0.306 20 V C 1.135 177.232 176.094 0.005 0.000 1.059 20 V CA 0.917 63.090 62.300 -0.211 0.000 1.138 20 V CB 0.474 32.188 31.823 -0.182 0.000 0.940 20 V HN 1.065 nan 8.190 nan 0.000 0.489 21 D N -0.402 120.045 120.400 0.078 0.000 2.911 21 D HA -0.215 4.425 4.640 0.000 0.000 0.199 21 D C 1.065 177.516 176.300 0.252 0.000 1.041 21 D CA 1.616 55.708 54.000 0.153 0.000 1.013 21 D CB -1.111 39.772 40.800 0.139 0.000 1.093 21 D HN 0.942 nan 8.370 nan 0.000 0.431 22 H N -0.911 118.199 119.070 0.067 0.000 2.521 22 H HA 0.200 4.756 4.556 0.000 0.000 0.286 22 H C 1.820 177.182 175.328 0.057 0.000 1.034 22 H CA 0.715 56.794 56.048 0.051 0.000 1.278 22 H CB 0.324 30.117 29.762 0.052 0.000 1.386 22 H HN 0.342 nan 8.280 nan 0.000 0.567 23 G N 0.946 109.857 108.800 0.185 0.000 2.151 23 G HA2 -0.207 3.753 3.960 0.000 0.000 0.156 23 G HA3 -0.207 3.753 3.960 0.000 0.000 0.156 23 G C 0.856 175.829 174.900 0.122 0.000 1.017 23 G CA 0.036 45.214 45.100 0.130 0.000 0.686 23 G HN 0.310 nan 8.290 nan 0.000 0.503 24 K N -0.316 120.164 120.400 0.134 0.000 2.280 24 K HA -0.046 4.274 4.320 0.000 0.000 0.202 24 K C 2.324 179.002 176.600 0.130 0.000 1.047 24 K CA 1.627 57.988 56.287 0.123 0.000 0.942 24 K CB -0.095 32.483 32.500 0.129 0.000 0.739 24 K HN 0.392 nan 8.250 nan 0.000 0.457 25 T N 0.415 115.058 114.554 0.148 0.000 2.852 25 T HA -0.064 4.286 4.350 0.000 0.000 0.256 25 T C 2.002 176.810 174.700 0.180 0.000 1.038 25 T CA 1.243 63.433 62.100 0.149 0.000 1.141 25 T CB -0.204 68.728 68.868 0.105 0.000 0.869 25 T HN 0.174 nan 8.240 nan 0.000 0.439 26 T N 2.783 117.475 114.554 0.230 0.000 2.684 26 T HA -0.063 4.287 4.350 0.000 0.000 0.267 26 T C 1.876 176.557 174.700 -0.031 0.000 1.036 26 T CA 0.964 63.128 62.100 0.107 0.000 1.148 26 T CB -0.496 68.343 68.868 -0.049 0.000 0.863 26 T HN 0.110 nan 8.240 nan 0.000 0.436 27 L N 0.991 122.172 121.223 -0.070 0.000 2.191 27 L HA -0.052 4.288 4.340 0.000 0.000 0.212 27 L C 2.344 179.092 176.870 -0.205 0.000 1.103 27 L CA 1.719 56.426 54.840 -0.222 0.000 0.769 27 L CB -1.094 40.779 42.059 -0.310 0.000 0.908 27 L HN 0.171 nan 8.230 nan 0.000 0.438 28 T N -0.445 114.062 114.554 -0.078 0.000 2.777 28 T HA -0.066 4.284 4.350 0.000 0.000 0.266 28 T C 1.831 176.463 174.700 -0.114 0.000 1.040 28 T CA 1.201 63.233 62.100 -0.114 0.000 1.141 28 T CB -0.298 68.600 68.868 0.050 0.000 0.868 28 T HN 0.532 nan 8.240 nan 0.000 0.444 29 A N 0.868 123.672 122.820 -0.027 0.000 2.066 29 A HA 0.339 4.659 4.320 0.000 0.000 0.218 29 A C 2.462 180.045 177.584 -0.003 0.000 1.157 29 A CA 1.471 53.531 52.037 0.038 0.000 0.670 29 A CB -0.643 18.388 19.000 0.051 0.000 0.804 29 A HN 0.484 nan 8.150 nan 0.000 0.453 30 A N -0.195 122.548 122.820 -0.129 0.000 1.898 30 A HA 0.110 4.431 4.320 0.000 0.000 0.214 30 A C 2.060 179.521 177.584 -0.205 0.000 1.183 30 A CA 1.000 52.940 52.037 -0.162 0.000 0.622 30 A CB -0.480 18.388 19.000 -0.220 0.000 0.824 30 A HN 0.416 nan 8.150 nan 0.000 0.444 31 L N 0.359 121.369 121.223 -0.355 0.000 2.013 31 L HA -0.249 4.091 4.340 0.000 0.000 0.212 31 L C 3.122 179.737 176.870 -0.424 0.000 1.073 31 L CA 2.310 56.791 54.840 -0.598 0.000 0.753 31 L CB -1.236 40.248 42.059 -0.959 0.000 0.890 31 L HN 0.719 nan 8.230 nan 0.000 0.432 32 T N -2.969 111.494 114.554 -0.152 0.000 2.643 32 T HA -0.270 4.080 4.350 0.000 0.000 0.264 32 T C 1.808 176.535 174.700 0.045 0.000 1.045 32 T CA 1.357 63.474 62.100 0.029 0.000 1.155 32 T CB -0.869 68.076 68.868 0.128 0.000 0.863 32 T HN 0.171 nan 8.240 nan 0.000 0.420 33 Y N 1.118 121.377 120.300 -0.068 0.000 2.256 33 Y HA 0.047 4.597 4.550 0.000 0.000 0.288 33 Y C 2.804 178.674 175.900 -0.051 0.000 1.155 33 Y CA 0.354 58.433 58.100 -0.035 0.000 1.203 33 Y CB -0.685 37.775 38.460 -0.000 0.000 0.980 33 Y HN 0.114 nan 8.280 nan 0.000 0.530 34 V N -1.057 118.861 119.914 0.007 0.000 2.446 34 V HA -0.163 3.957 4.120 0.000 0.000 0.244 34 V C 2.300 178.333 176.094 -0.102 0.000 1.039 34 V CA 1.492 63.730 62.300 -0.103 0.000 1.045 34 V CB -0.837 30.747 31.823 -0.399 0.000 0.681 34 V HN 0.384 nan 8.190 nan 0.000 0.459 35 A N -0.399 122.304 122.820 -0.194 0.000 2.119 35 A HA 0.159 4.479 4.320 0.000 0.000 0.216 35 A C 2.304 179.984 177.584 0.160 0.000 1.152 35 A CA 1.332 53.346 52.037 -0.039 0.000 0.708 35 A CB -0.420 18.541 19.000 -0.064 0.000 0.805 35 A HN 0.514 nan 8.150 nan 0.000 0.460 36 A N 0.411 123.284 122.820 0.089 0.000 1.877 36 A HA 0.112 4.432 4.320 0.000 0.000 0.216 36 A C 2.505 180.159 177.584 0.117 0.000 1.186 36 A CA 2.039 54.123 52.037 0.078 0.000 0.620 36 A CB -1.126 17.868 19.000 -0.010 0.000 0.822 36 A HN 1.096 nan 8.150 nan 0.000 0.443 37 A N 0.006 122.920 122.820 0.156 0.000 1.896 37 A HA -0.285 4.035 4.320 0.000 0.000 0.220 37 A C 1.839 179.517 177.584 0.155 0.000 1.206 37 A CA 2.032 54.169 52.037 0.167 0.000 0.647 37 A CB -0.683 18.456 19.000 0.232 0.000 0.828 37 A HN 0.667 nan 8.150 nan 0.000 0.455 38 E N -0.580 119.757 120.200 0.228 0.000 2.489 38 E HA 0.025 4.375 4.350 0.000 0.000 0.193 38 E C -0.173 176.504 176.600 0.127 0.000 1.057 38 E CA 0.217 56.700 56.400 0.139 0.000 0.866 38 E CB 0.020 29.770 29.700 0.084 0.000 0.916 38 E HN 0.663 nan 8.360 nan 0.000 0.500 39 N N 0.864 119.648 118.700 0.141 0.000 2.536 39 N HA 0.055 4.795 4.740 0.000 0.000 0.286 39 N C -2.209 173.352 175.510 0.085 0.000 1.577 39 N CA -0.825 52.291 53.050 0.110 0.000 0.883 39 N CB 1.048 39.614 38.487 0.131 0.000 1.390 39 N HN -0.013 nan 8.380 nan 0.000 0.491 40 P HA -0.358 nan 4.420 nan 0.000 0.234 40 P C 0.769 178.090 177.300 0.036 0.000 1.128 40 P CA 1.754 64.878 63.100 0.040 0.000 0.920 40 P CB -0.003 31.718 31.700 0.034 0.000 0.726 41 N N -0.034 118.699 118.700 0.055 0.000 2.022 41 N HA -0.076 4.664 4.740 0.000 0.000 0.195 41 N C 0.563 176.106 175.510 0.054 0.000 1.063 41 N CA 0.728 53.813 53.050 0.057 0.000 0.851 41 N CB -1.100 37.442 38.487 0.092 0.000 1.050 41 N HN -0.013 nan 8.380 nan 0.000 0.425 42 V N 3.057 123.022 119.914 0.086 0.000 3.205 42 V HA -0.220 3.900 4.120 0.000 0.000 0.275 42 V C -0.060 176.057 176.094 0.038 0.000 1.469 42 V CA 1.075 63.431 62.300 0.092 0.000 1.464 42 V CB -0.757 31.133 31.823 0.112 0.000 0.804 42 V HN 0.330 nan 8.190 nan 0.000 0.417 43 E N 4.880 125.102 120.200 0.037 0.000 2.130 43 E HA 0.429 4.779 4.350 0.000 0.000 0.284 43 E C -0.291 176.290 176.600 -0.032 0.000 1.018 43 E CA -0.773 55.622 56.400 -0.007 0.000 0.817 43 E CB 1.553 31.256 29.700 0.004 0.000 1.078 43 E HN 0.435 nan 8.360 nan 0.000 0.396 44 V N 4.333 124.160 119.914 -0.145 0.000 2.655 44 V HA 0.004 4.124 4.120 0.000 0.000 0.300 44 V C 0.094 176.123 176.094 -0.108 0.000 1.044 44 V CA 0.384 62.506 62.300 -0.296 0.000 1.095 44 V CB 0.478 31.826 31.823 -0.793 0.000 0.952 44 V HN 0.599 nan 8.190 nan 0.000 0.485 45 K N 3.786 124.256 120.400 0.116 0.000 2.375 45 K HA 0.558 4.878 4.320 0.000 0.000 0.249 45 K C -1.183 175.669 176.600 0.419 0.000 0.942 45 K CA -0.816 55.598 56.287 0.211 0.000 0.806 45 K CB 2.129 34.720 32.500 0.152 0.000 1.227 45 K HN 0.600 nan 8.250 nan 0.000 0.430 46 D N 0.054 120.643 120.400 0.314 0.000 2.442 46 D HA 0.104 4.744 4.640 0.000 0.000 0.254 46 D C 1.168 177.574 176.300 0.176 0.000 1.069 46 D CA -0.620 53.541 54.000 0.269 0.000 1.017 46 D CB 0.254 41.221 40.800 0.278 0.000 1.172 46 D HN 0.427 nan 8.370 nan 0.000 0.561 47 Y N 1.253 121.566 120.300 0.022 0.000 1.977 47 Y HA -0.275 4.275 4.550 0.000 0.000 0.264 47 Y C 2.315 178.225 175.900 0.017 0.000 1.167 47 Y CA 2.768 60.866 58.100 -0.003 0.000 1.102 47 Y CB -0.844 37.587 38.460 -0.048 0.000 0.948 47 Y HN 0.487 nan 8.280 nan 0.000 0.489 48 G N -0.042 108.757 108.800 -0.002 0.000 2.529 48 G HA2 -0.367 3.593 3.960 0.000 0.000 0.219 48 G HA3 -0.367 3.593 3.960 0.000 0.000 0.219 48 G C 1.327 176.178 174.900 -0.081 0.000 1.177 48 G CA 1.427 46.484 45.100 -0.072 0.000 0.773 48 G HN 0.553 nan 8.290 nan 0.000 0.573 49 D N 1.179 121.573 120.400 -0.010 0.000 2.087 49 D HA -0.143 4.497 4.640 0.000 0.000 0.192 49 D C 2.617 178.900 176.300 -0.029 0.000 0.993 49 D CA 1.140 55.140 54.000 -0.000 0.000 0.828 49 D CB -0.595 40.230 40.800 0.042 0.000 0.968 49 D HN 0.421 nan 8.370 nan 0.000 0.448 50 I N 0.988 121.540 120.570 -0.030 0.000 2.361 50 I HA -0.210 3.960 4.170 0.000 0.000 0.251 50 I C 1.988 178.033 176.117 -0.120 0.000 1.133 50 I CA 1.211 62.485 61.300 -0.043 0.000 1.413 50 I CB -0.647 37.347 38.000 -0.010 0.000 1.073 50 I HN -0.099 nan 8.210 nan 0.000 0.424 51 D N 1.692 121.948 120.400 -0.240 0.000 2.309 51 D HA -0.128 4.512 4.640 0.000 0.000 0.212 51 D C 0.618 176.815 176.300 -0.172 0.000 0.968 51 D CA 0.994 54.809 54.000 -0.308 0.000 0.882 51 D CB 0.035 40.487 40.800 -0.579 0.000 0.918 51 D HN 0.249 nan 8.370 nan 0.000 0.503 52 K N 0.378 120.709 120.400 -0.116 0.000 2.459 52 K HA 0.520 4.840 4.320 0.000 0.000 0.218 52 K C -0.564 176.003 176.600 -0.056 0.000 1.067 52 K CA -0.533 55.709 56.287 -0.075 0.000 1.045 52 K CB 1.578 34.045 32.500 -0.056 0.000 1.623 52 K HN -0.000 nan 8.250 nan 0.000 0.509 53 A N 2.795 125.576 122.820 -0.065 0.000 2.425 53 A HA 0.344 4.664 4.320 0.000 0.000 0.242 53 A C -2.173 175.384 177.584 -0.045 0.000 1.077 53 A CA -0.871 51.130 52.037 -0.061 0.000 0.781 53 A CB -0.028 18.913 19.000 -0.098 0.000 1.020 53 A HN 0.296 nan 8.150 nan 0.000 0.494 54 P HA 0.344 nan 4.420 nan 0.000 0.280 54 P C -0.478 176.805 177.300 -0.028 0.000 1.272 54 P CA -0.574 62.516 63.100 -0.016 0.000 0.819 54 P CB 0.634 32.338 31.700 0.008 0.000 1.122 55 E N 0.345 120.531 120.200 -0.023 0.000 2.345 55 E HA 0.310 4.660 4.350 0.000 0.000 0.259 55 E C -0.363 176.227 176.600 -0.017 0.000 1.117 55 E CA -0.310 56.073 56.400 -0.029 0.000 0.913 55 E CB 0.541 30.226 29.700 -0.024 0.000 1.057 55 E HN 0.393 nan 8.360 nan 0.000 0.432 56 E N 0.771 120.956 120.200 -0.024 0.000 2.321 56 E HA 0.236 4.586 4.350 0.000 0.000 0.281 56 E C -1.091 175.497 176.600 -0.021 0.000 0.910 56 E CA -0.630 55.763 56.400 -0.011 0.000 0.770 56 E CB 1.864 31.563 29.700 -0.001 0.000 1.225 56 E HN 0.217 nan 8.360 nan 0.000 0.417 57 R N 1.329 121.821 120.500 -0.014 0.000 2.255 57 R HA 0.667 5.007 4.340 0.000 0.000 0.326 57 R C -0.825 175.468 176.300 -0.012 0.000 0.986 57 R CA -0.554 55.538 56.100 -0.014 0.000 0.847 57 R CB 1.585 31.880 30.300 -0.009 0.000 1.111 57 R HN 0.430 nan 8.270 nan 0.000 0.452 58 A N 2.654 125.464 122.820 -0.016 0.000 2.414 58 A HA 0.383 4.703 4.320 0.000 0.000 0.286 58 A C 0.509 178.088 177.584 -0.008 0.000 1.073 58 A CA -0.682 51.346 52.037 -0.015 0.000 0.727 58 A CB 0.956 19.938 19.000 -0.030 0.000 1.215 58 A HN 0.896 nan 8.150 nan 0.000 0.430 59 R N 1.511 122.012 120.500 0.002 0.000 4.000 59 R HA -0.244 4.096 4.340 0.000 0.000 0.362 59 R C 1.159 177.465 176.300 0.010 0.000 1.183 59 R CA 2.241 58.347 56.100 0.009 0.000 1.011 59 R CB -1.482 28.824 30.300 0.010 0.000 1.501 59 R HN 2.716 nan 8.270 nan 0.000 0.553 60 G N -1.514 107.289 108.800 0.006 0.000 2.213 60 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 60 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 60 G C 0.237 175.147 174.900 0.017 0.000 0.992 60 G CA 0.095 45.200 45.100 0.008 0.000 0.632 60 G HN 0.320 nan 8.290 nan 0.000 0.511 61 I N 1.842 122.423 120.570 0.019 0.000 2.566 61 I HA 0.508 4.678 4.170 0.000 0.000 0.303 61 I C 0.266 176.375 176.117 -0.013 0.000 0.983 61 I CA -0.682 60.630 61.300 0.020 0.000 1.235 61 I CB 1.734 39.747 38.000 0.021 0.000 1.386 61 I HN 0.020 nan 8.210 nan 0.000 0.494 62 T N 5.793 120.335 114.554 -0.019 0.000 2.794 62 T HA 0.652 5.002 4.350 0.000 0.000 0.280 62 T C -0.182 174.476 174.700 -0.069 0.000 0.987 62 T CA -0.412 61.666 62.100 -0.036 0.000 0.993 62 T CB 1.149 70.002 68.868 -0.024 0.000 0.939 62 T HN 0.306 nan 8.240 nan 0.000 0.449 63 I N 2.788 123.307 120.570 -0.084 0.000 2.478 63 I HA 0.307 4.477 4.170 0.000 0.000 0.287 63 I C -0.382 175.664 176.117 -0.119 0.000 1.042 63 I CA -1.106 60.118 61.300 -0.126 0.000 1.067 63 I CB 1.613 39.517 38.000 -0.160 0.000 1.233 63 I HN 0.485 nan 8.210 nan 0.000 0.431 64 N N 4.990 123.615 118.700 -0.125 0.000 2.431 64 N HA 0.232 4.972 4.740 0.000 0.000 0.265 64 N C -0.510 174.893 175.510 -0.178 0.000 1.184 64 N CA 0.325 53.304 53.050 -0.119 0.000 0.943 64 N CB 1.211 39.638 38.487 -0.100 0.000 1.080 64 N HN 0.578 nan 8.380 nan 0.000 0.477 65 T N 0.571 115.024 114.554 -0.170 0.000 2.952 65 T HA 0.625 4.975 4.350 0.000 0.000 0.305 65 T C -0.654 173.888 174.700 -0.263 0.000 1.064 65 T CA -0.673 61.265 62.100 -0.270 0.000 1.008 65 T CB 1.938 70.626 68.868 -0.301 0.000 1.078 65 T HN 0.497 nan 8.240 nan 0.000 0.459 66 A N 2.809 125.431 122.820 -0.331 0.000 2.365 66 A HA 0.820 5.140 4.320 0.000 0.000 0.318 66 A C -0.898 176.498 177.584 -0.313 0.000 1.091 66 A CA -0.755 51.159 52.037 -0.205 0.000 0.763 66 A CB 0.977 19.929 19.000 -0.081 0.000 1.248 66 A HN 0.902 nan 8.150 nan 0.000 0.442 67 H N 0.061 119.150 119.070 0.032 0.000 2.679 67 H HA 0.770 5.326 4.556 0.000 0.000 0.367 67 H C -1.300 174.083 175.328 0.092 0.000 1.162 67 H CA -0.678 55.409 56.048 0.064 0.000 1.181 67 H CB 2.115 31.898 29.762 0.036 0.000 1.693 67 H HN 0.448 nan 8.280 nan 0.000 0.538 68 V N 1.536 121.612 119.914 0.270 0.000 3.048 68 V HA 0.139 4.259 4.120 0.000 0.000 0.303 68 V C -0.962 175.220 176.094 0.147 0.000 1.214 68 V CA -0.712 61.703 62.300 0.193 0.000 0.984 68 V CB 3.056 34.996 31.823 0.195 0.000 1.054 68 V HN 0.726 nan 8.190 nan 0.000 0.430 69 E N 2.957 123.224 120.200 0.112 0.000 2.222 69 E HA 0.607 4.957 4.350 0.000 0.000 0.267 69 E C -1.952 174.713 176.600 0.109 0.000 0.884 69 E CA -0.325 56.107 56.400 0.052 0.000 0.764 69 E CB 2.589 32.336 29.700 0.078 0.000 1.169 69 E HN 0.640 nan 8.360 nan 0.000 0.413 70 Y N -0.905 119.505 120.300 0.185 0.000 2.625 70 Y HA 0.616 5.166 4.550 0.000 0.000 0.338 70 Y C -0.685 175.349 175.900 0.223 0.000 1.123 70 Y CA -1.212 56.980 58.100 0.153 0.000 1.046 70 Y CB 1.359 39.858 38.460 0.064 0.000 1.299 70 Y HN 0.294 nan 8.280 nan 0.000 0.464 71 E N 0.953 121.363 120.200 0.349 0.000 2.266 71 E HA 0.609 4.959 4.350 0.000 0.000 0.268 71 E C -1.094 175.646 176.600 0.233 0.000 0.879 71 E CA -0.816 55.680 56.400 0.160 0.000 0.762 71 E CB 2.216 31.926 29.700 0.016 0.000 1.199 71 E HN 0.896 nan 8.360 nan 0.000 0.422 72 T N -0.350 114.320 114.554 0.193 0.000 2.870 72 T HA 0.586 4.936 4.350 0.000 0.000 0.277 72 T C 1.157 175.918 174.700 0.102 0.000 1.000 72 T CA -0.089 62.162 62.100 0.252 0.000 0.982 72 T CB 1.209 70.282 68.868 0.343 0.000 1.249 72 T HN 0.421 nan 8.240 nan 0.000 0.589 73 A N 0.476 123.369 122.820 0.120 0.000 1.858 73 A HA -0.059 4.261 4.320 0.000 0.000 0.216 73 A C 2.266 179.856 177.584 0.010 0.000 1.190 73 A CA 2.062 54.128 52.037 0.048 0.000 0.617 73 A CB -1.022 18.009 19.000 0.052 0.000 0.827 73 A HN 0.927 nan 8.150 nan 0.000 0.443 74 K N -0.855 119.569 120.400 0.040 0.000 2.097 74 K HA -0.110 4.210 4.320 0.000 0.000 0.205 74 K C 0.411 176.961 176.600 -0.084 0.000 1.050 74 K CA 1.085 57.375 56.287 0.005 0.000 0.938 74 K CB 0.033 32.565 32.500 0.054 0.000 0.718 74 K HN 0.572 nan 8.250 nan 0.000 0.442 75 R N -2.010 118.392 120.500 -0.164 0.000 2.844 75 R HA 0.320 4.660 4.340 0.000 0.000 0.264 75 R C -1.203 174.799 176.300 -0.496 0.000 1.077 75 R CA -0.855 55.019 56.100 -0.377 0.000 0.953 75 R CB 0.690 30.628 30.300 -0.603 0.000 1.272 75 R HN 0.033 nan 8.270 nan 0.000 0.447 76 H N -0.070 118.800 119.070 -0.333 0.000 2.587 76 H HA 0.387 4.943 4.556 0.000 0.000 0.325 76 H C -1.270 173.826 175.328 -0.387 0.000 1.012 76 H CA -0.350 55.592 56.048 -0.177 0.000 1.213 76 H CB 0.890 30.684 29.762 0.054 0.000 1.431 76 H HN 0.299 nan 8.280 nan 0.000 0.492 77 Y N 1.593 121.859 120.300 -0.056 0.000 2.335 77 Y HA 0.282 4.832 4.550 0.000 0.000 0.338 77 Y C 0.016 175.738 175.900 -0.296 0.000 0.977 77 Y CA -0.965 56.953 58.100 -0.304 0.000 1.114 77 Y CB 1.606 39.770 38.460 -0.493 0.000 1.182 77 Y HN 0.519 nan 8.280 nan 0.000 0.463 78 S N 2.051 117.726 115.700 -0.042 0.000 2.451 78 S HA 0.491 4.962 4.470 0.000 0.000 0.301 78 S C -1.136 173.520 174.600 0.093 0.000 1.116 78 S CA -0.774 57.484 58.200 0.097 0.000 1.093 78 S CB 0.953 64.309 63.200 0.261 0.000 1.017 78 S HN 0.808 nan 8.310 nan 0.000 0.482 79 H N 1.673 120.739 119.070 -0.007 0.000 2.609 79 H HA 0.642 5.198 4.556 0.000 0.000 0.344 79 H C -0.810 174.560 175.328 0.071 0.000 1.040 79 H CA -0.877 55.187 56.048 0.026 0.000 1.216 79 H CB 1.135 30.919 29.762 0.037 0.000 1.529 79 H HN 0.617 nan 8.280 nan 0.000 0.519 80 V N 3.227 123.046 119.914 -0.159 0.000 2.837 80 V HA 0.400 4.520 4.120 0.000 0.000 0.310 80 V C -0.200 175.757 176.094 -0.228 0.000 1.059 80 V CA -0.710 61.472 62.300 -0.196 0.000 1.004 80 V CB 1.602 33.273 31.823 -0.254 0.000 1.045 80 V HN 0.934 nan 8.190 nan 0.000 0.465 81 D N 0.675 120.976 120.400 -0.165 0.000 2.861 81 D HA 0.543 5.183 4.640 0.000 0.000 0.216 81 D C -1.016 175.172 176.300 -0.186 0.000 1.323 81 D CA -0.170 53.791 54.000 -0.064 0.000 0.917 81 D CB 1.354 42.218 40.800 0.108 0.000 1.582 81 D HN 0.860 nan 8.370 nan 0.000 0.576 82 C N 4.104 123.213 119.300 -0.319 0.000 2.470 82 C HA 0.625 5.085 4.460 0.000 0.000 0.341 82 C C -1.302 173.657 174.990 -0.053 0.000 1.190 82 C CA -1.311 57.487 59.018 -0.367 0.000 1.904 82 C CB 1.366 28.707 27.740 -0.664 0.000 2.354 82 C HN 0.567 nan 8.230 nan 0.000 0.509 83 P HA 0.149 nan 4.420 nan 0.000 0.219 83 P C 0.545 177.894 177.300 0.083 0.000 1.154 83 P CA 1.166 64.278 63.100 0.019 0.000 0.826 83 P CB 0.162 31.842 31.700 -0.033 0.000 0.795 84 G N -2.037 106.808 108.800 0.075 0.000 2.481 84 G HA2 0.227 4.187 3.960 0.000 0.000 0.315 84 G HA3 0.227 4.187 3.960 0.000 0.000 0.315 84 G C 0.013 175.063 174.900 0.250 0.000 1.231 84 G CA -0.180 44.994 45.100 0.123 0.000 0.968 84 G HN -0.032 nan 8.290 nan 0.000 0.482 85 H N 1.882 121.031 119.070 0.132 0.000 2.394 85 H HA -0.200 4.356 4.556 0.000 0.000 0.297 85 H C 2.496 177.901 175.328 0.128 0.000 1.113 85 H CA 2.791 58.942 56.048 0.171 0.000 1.277 85 H CB -0.007 29.755 29.762 -0.000 0.000 1.370 85 H HN 0.505 nan 8.280 nan 0.000 0.506 86 A N 0.632 123.400 122.820 -0.087 0.000 1.851 86 A HA -0.206 4.114 4.320 0.000 0.000 0.216 86 A C 2.261 179.716 177.584 -0.214 0.000 1.195 86 A CA 1.819 53.742 52.037 -0.191 0.000 0.622 86 A CB -0.664 18.273 19.000 -0.105 0.000 0.831 86 A HN 0.559 nan 8.150 nan 0.000 0.444 87 D N -1.024 119.279 120.400 -0.162 0.000 2.133 87 D HA -0.222 4.418 4.640 0.000 0.000 0.192 87 D C 1.725 177.814 176.300 -0.353 0.000 1.001 87 D CA 1.846 55.691 54.000 -0.258 0.000 0.844 87 D CB -0.536 40.098 40.800 -0.275 0.000 0.944 87 D HN 0.640 nan 8.370 nan 0.000 0.447 88 Y N 1.108 121.274 120.300 -0.223 0.000 2.128 88 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 88 Y C 2.587 178.303 175.900 -0.307 0.000 1.154 88 Y CA 0.603 58.528 58.100 -0.293 0.000 1.149 88 Y CB -0.339 37.864 38.460 -0.428 0.000 0.976 88 Y HN -0.017 nan 8.280 nan 0.000 0.505 89 I N 0.404 120.854 120.570 -0.201 0.000 2.099 89 I HA -0.342 3.828 4.170 0.000 0.000 0.239 89 I C 2.099 178.029 176.117 -0.311 0.000 1.066 89 I CA 1.799 62.948 61.300 -0.252 0.000 1.324 89 I CB -1.197 36.601 38.000 -0.336 0.000 1.037 89 I HN 0.288 nan 8.210 nan 0.000 0.401 90 K N 0.678 120.814 120.400 -0.440 0.000 1.991 90 K HA -0.214 4.106 4.320 0.000 0.000 0.212 90 K C 2.034 178.464 176.600 -0.284 0.000 1.049 90 K CA 1.549 57.551 56.287 -0.474 0.000 0.932 90 K CB -0.467 31.746 32.500 -0.479 0.000 0.717 90 K HN 0.342 nan 8.250 nan 0.000 0.441 91 N N 1.218 119.759 118.700 -0.265 0.000 2.023 91 N HA -0.235 4.505 4.740 0.000 0.000 0.200 91 N C 1.871 177.284 175.510 -0.161 0.000 1.048 91 N CA 2.052 54.972 53.050 -0.217 0.000 0.872 91 N CB -0.143 38.172 38.487 -0.285 0.000 1.070 91 N HN 0.163 nan 8.380 nan 0.000 0.441 92 M N 0.172 119.679 119.600 -0.154 0.000 2.143 92 M HA -0.218 4.262 4.480 0.000 0.000 0.258 92 M C 2.170 178.420 176.300 -0.084 0.000 1.071 92 M CA 1.481 56.722 55.300 -0.098 0.000 1.088 92 M CB -0.334 32.219 32.600 -0.079 0.000 1.360 92 M HN 0.277 nan 8.290 nan 0.000 0.404 93 I N -0.667 119.837 120.570 -0.110 0.000 2.494 93 I HA -0.163 4.007 4.170 0.000 0.000 0.250 93 I C 2.439 178.498 176.117 -0.098 0.000 1.112 93 I CA 1.340 62.582 61.300 -0.097 0.000 1.438 93 I CB -0.122 37.818 38.000 -0.099 0.000 1.111 93 I HN 0.349 nan 8.210 nan 0.000 0.431 94 T N -1.544 112.949 114.554 -0.101 0.000 3.085 94 T HA 0.110 4.460 4.350 0.000 0.000 0.263 94 T C 1.501 176.165 174.700 -0.059 0.000 1.127 94 T CA 0.443 62.497 62.100 -0.077 0.000 1.103 94 T CB -0.269 68.557 68.868 -0.071 0.000 0.921 94 T HN 0.472 nan 8.240 nan 0.000 0.510 95 G N 1.240 110.002 108.800 -0.064 0.000 2.314 95 G HA2 -0.069 3.891 3.960 0.000 0.000 0.292 95 G HA3 -0.069 3.891 3.960 0.000 0.000 0.292 95 G C 0.958 175.840 174.900 -0.030 0.000 1.059 95 G CA 0.166 45.242 45.100 -0.040 0.000 0.982 95 G HN 0.926 nan 8.290 nan 0.000 0.505 96 A N -0.417 122.376 122.820 -0.046 0.000 1.859 96 A HA 0.393 4.714 4.320 0.000 0.000 0.217 96 A C 1.809 179.396 177.584 0.006 0.000 1.198 96 A CA 2.293 54.315 52.037 -0.025 0.000 0.629 96 A CB -0.148 18.824 19.000 -0.046 0.000 0.830 96 A HN 2.350 nan 8.150 nan 0.000 0.446 97 A N -0.213 122.609 122.820 0.003 0.000 2.319 97 A HA 0.577 4.897 4.320 0.000 0.000 0.310 97 A C -0.587 177.002 177.584 0.009 0.000 1.152 97 A CA -0.593 51.465 52.037 0.035 0.000 0.783 97 A CB 0.710 19.758 19.000 0.080 0.000 1.184 97 A HN 0.411 nan 8.150 nan 0.000 0.474 98 Q N 3.159 122.974 119.800 0.024 0.000 2.349 98 Q HA 0.297 4.637 4.340 0.000 0.000 0.254 98 Q C -0.415 175.602 176.000 0.028 0.000 0.980 98 Q CA 0.014 55.830 55.803 0.022 0.000 0.924 98 Q CB 1.231 29.987 28.738 0.031 0.000 1.209 98 Q HN 0.766 nan 8.270 nan 0.000 0.445 99 M N 2.245 121.857 119.600 0.020 0.000 2.239 99 M HA 0.007 4.488 4.480 0.000 0.000 0.348 99 M C 0.445 176.778 176.300 0.055 0.000 1.239 99 M CA 0.442 55.758 55.300 0.027 0.000 1.114 99 M CB 0.441 33.050 32.600 0.015 0.000 1.641 99 M HN 0.468 nan 8.290 nan 0.000 0.453 100 D N 1.248 121.687 120.400 0.066 0.000 2.388 100 D HA 0.237 4.877 4.640 0.000 0.000 0.208 100 D C 0.669 177.043 176.300 0.123 0.000 1.035 100 D CA 0.528 54.581 54.000 0.088 0.000 0.875 100 D CB 0.975 41.823 40.800 0.080 0.000 0.984 100 D HN 0.823 nan 8.370 nan 0.000 0.508 101 G N -0.243 108.625 108.800 0.112 0.000 2.601 101 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 101 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 101 G C -1.885 173.057 174.900 0.072 0.000 1.456 101 G CA -0.140 45.041 45.100 0.136 0.000 0.804 101 G HN 0.149 nan 8.290 nan 0.000 0.499 102 A N -0.254 122.595 122.820 0.049 0.000 2.539 102 A HA 0.818 5.138 4.320 0.000 0.000 0.296 102 A C -1.133 176.453 177.584 0.002 0.000 1.073 102 A CA -0.613 51.423 52.037 -0.001 0.000 0.700 102 A CB 1.327 20.305 19.000 -0.036 0.000 1.296 102 A HN 0.812 nan 8.150 nan 0.000 0.405 103 I N 1.838 122.414 120.570 0.010 0.000 2.328 103 I HA 0.261 4.432 4.170 0.000 0.000 0.287 103 I C -0.735 175.398 176.117 0.027 0.000 1.012 103 I CA -0.585 60.737 61.300 0.037 0.000 1.195 103 I CB 1.460 39.506 38.000 0.077 0.000 1.350 103 I HN 0.527 nan 8.210 nan 0.000 0.464 104 L N 9.211 130.440 121.223 0.011 0.000 2.261 104 L HA 0.377 4.718 4.340 0.000 0.000 0.289 104 L C -0.294 176.620 176.870 0.074 0.000 1.059 104 L CA -0.100 54.746 54.840 0.011 0.000 0.816 104 L CB 0.908 42.939 42.059 -0.047 0.000 1.191 104 L HN 0.279 nan 8.230 nan 0.000 0.431 105 V N 5.833 125.809 119.914 0.104 0.000 2.465 105 V HA 0.570 4.690 4.120 0.000 0.000 0.279 105 V C -0.094 176.109 176.094 0.182 0.000 1.045 105 V CA -0.651 61.750 62.300 0.169 0.000 0.938 105 V CB 1.398 33.331 31.823 0.183 0.000 0.986 105 V HN 0.490 nan 8.190 nan 0.000 0.467 106 V N 2.800 122.790 119.914 0.127 0.000 2.638 106 V HA 0.412 4.532 4.120 0.000 0.000 0.306 106 V C 0.141 176.091 176.094 -0.239 0.000 1.052 106 V CA -0.544 61.797 62.300 0.067 0.000 0.885 106 V CB 2.055 33.887 31.823 0.014 0.000 0.999 106 V HN 0.878 nan 8.190 nan 0.000 0.424 107 S N 2.757 117.966 115.700 -0.819 0.000 2.510 107 S HA 0.387 4.857 4.470 0.000 0.000 0.279 107 S C 1.366 175.761 174.600 -0.342 0.000 1.284 107 S CA 0.176 57.994 58.200 -0.637 0.000 1.059 107 S CB 1.158 63.820 63.200 -0.897 0.000 0.901 107 S HN 1.110 nan 8.310 nan 0.000 0.491 108 A N 4.989 127.674 122.820 -0.224 0.000 2.067 108 A HA 0.162 4.482 4.320 0.000 0.000 0.219 108 A C 2.234 179.739 177.584 -0.132 0.000 1.158 108 A CA 1.501 53.444 52.037 -0.155 0.000 0.661 108 A CB -0.903 18.019 19.000 -0.130 0.000 0.801 108 A HN 1.086 nan 8.150 nan 0.000 0.452 109 A N -0.226 122.506 122.820 -0.147 0.000 1.897 109 A HA -0.047 4.273 4.320 0.000 0.000 0.215 109 A C 1.576 179.096 177.584 -0.106 0.000 1.181 109 A CA 1.735 53.706 52.037 -0.110 0.000 0.620 109 A CB -0.228 18.712 19.000 -0.100 0.000 0.821 109 A HN 0.391 nan 8.150 nan 0.000 0.443 110 D N -1.781 118.532 120.400 -0.145 0.000 2.392 110 D HA 0.376 5.016 4.640 0.000 0.000 0.206 110 D C 1.117 177.364 176.300 -0.089 0.000 1.046 110 D CA 1.198 55.135 54.000 -0.104 0.000 0.865 110 D CB 0.392 41.147 40.800 -0.075 0.000 0.969 110 D HN 0.640 nan 8.370 nan 0.000 0.509 111 G N 1.563 110.297 108.800 -0.110 0.000 2.828 111 G HA2 -0.179 3.781 3.960 0.000 0.000 0.463 111 G HA3 -0.179 3.781 3.960 0.000 0.000 0.463 111 G C -2.590 172.297 174.900 -0.021 0.000 1.394 111 G CA -0.930 44.128 45.100 -0.069 0.000 0.862 111 G HN -0.015 nan 8.290 nan 0.000 0.540 112 P HA 0.311 nan 4.420 nan 0.000 0.268 112 P C 0.094 177.372 177.300 -0.036 0.000 1.208 112 P CA 0.344 63.458 63.100 0.023 0.000 0.777 112 P CB 0.528 32.230 31.700 0.003 0.000 0.875 113 M N 2.237 121.774 119.600 -0.105 0.000 2.791 113 M HA 0.315 4.796 4.480 0.000 0.000 0.286 113 M C -1.769 174.442 176.300 -0.149 0.000 1.238 113 M CA -2.373 52.764 55.300 -0.271 0.000 0.762 113 M CB 0.685 32.793 32.600 -0.820 0.000 1.758 113 M HN -0.001 nan 8.290 nan 0.000 0.447 114 P HA -0.091 nan 4.420 nan 0.000 0.215 114 P C 1.145 178.373 177.300 -0.120 0.000 1.157 114 P CA 1.755 64.821 63.100 -0.057 0.000 0.868 114 P CB 0.052 31.735 31.700 -0.028 0.000 0.788 115 Q N -1.133 118.593 119.800 -0.123 0.000 2.170 115 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 115 Q C 2.077 177.697 176.000 -0.632 0.000 0.976 115 Q CA 1.774 57.162 55.803 -0.692 0.000 0.858 115 Q CB -1.018 26.983 28.738 -1.227 0.000 0.907 115 Q HN 0.260 nan 8.270 nan 0.000 0.433 116 T N 0.923 115.301 114.554 -0.294 0.000 2.635 116 T HA -0.255 4.095 4.350 0.000 0.000 0.267 116 T C 1.696 176.308 174.700 -0.147 0.000 1.040 116 T CA 1.720 63.697 62.100 -0.204 0.000 1.156 116 T CB -0.259 68.563 68.868 -0.076 0.000 0.863 116 T HN 0.336 nan 8.240 nan 0.000 0.430 117 R N 1.003 121.443 120.500 -0.101 0.000 2.115 117 R HA -0.075 4.265 4.340 0.000 0.000 0.230 117 R C 2.228 178.454 176.300 -0.123 0.000 1.111 117 R CA 1.417 57.490 56.100 -0.045 0.000 0.976 117 R CB -0.088 30.225 30.300 0.021 0.000 0.870 117 R HN 0.517 nan 8.270 nan 0.000 0.445 118 E N -0.445 119.674 120.200 -0.133 0.000 2.047 118 E HA -0.191 4.159 4.350 0.000 0.000 0.191 118 E C 1.896 178.523 176.600 0.046 0.000 0.987 118 E CA 1.451 57.821 56.400 -0.051 0.000 0.799 118 E CB -0.232 29.497 29.700 0.048 0.000 0.752 118 E HN 0.656 nan 8.360 nan 0.000 0.449 119 H N 0.496 119.528 119.070 -0.065 0.000 2.422 119 H HA -0.111 4.445 4.556 0.000 0.000 0.298 119 H C 2.279 177.548 175.328 -0.098 0.000 1.098 119 H CA 0.727 56.730 56.048 -0.074 0.000 1.315 119 H CB -0.025 29.660 29.762 -0.130 0.000 1.382 119 H HN 0.149 nan 8.280 nan 0.000 0.523 120 I N 0.426 120.991 120.570 -0.009 0.000 2.142 120 I HA -0.266 3.904 4.170 0.000 0.000 0.240 120 I C 2.539 178.608 176.117 -0.080 0.000 1.078 120 I CA 0.826 62.096 61.300 -0.049 0.000 1.343 120 I CB -0.265 37.719 38.000 -0.027 0.000 1.046 120 I HN 0.198 nan 8.210 nan 0.000 0.405 121 L N 1.051 122.021 121.223 -0.422 0.000 2.013 121 L HA -0.228 4.112 4.340 0.000 0.000 0.212 121 L C 2.366 179.176 176.870 -0.099 0.000 1.073 121 L CA 1.872 56.427 54.840 -0.475 0.000 0.753 121 L CB -0.622 41.108 42.059 -0.548 0.000 0.890 121 L HN 0.117 nan 8.230 nan 0.000 0.432 122 L N -0.658 120.546 121.223 -0.033 0.000 1.970 122 L HA -0.253 4.087 4.340 0.000 0.000 0.212 122 L C 2.724 179.626 176.870 0.053 0.000 1.071 122 L CA 1.586 56.435 54.840 0.015 0.000 0.751 122 L CB -0.999 41.073 42.059 0.023 0.000 0.889 122 L HN 0.420 nan 8.230 nan 0.000 0.432 123 A N 0.167 123.034 122.820 0.078 0.000 1.915 123 A HA -0.350 3.971 4.320 0.000 0.000 0.220 123 A C 2.287 180.031 177.584 0.266 0.000 1.198 123 A CA 2.572 54.691 52.037 0.137 0.000 0.647 123 A CB -0.678 18.381 19.000 0.099 0.000 0.825 123 A HN 0.411 nan 8.150 nan 0.000 0.456 124 R N 0.161 120.860 120.500 0.332 0.000 2.066 124 R HA -0.141 4.199 4.340 0.000 0.000 0.232 124 R C 2.311 178.652 176.300 0.069 0.000 1.131 124 R CA 2.199 58.394 56.100 0.157 0.000 0.955 124 R CB -0.672 29.621 30.300 -0.010 0.000 0.851 124 R HN 0.739 nan 8.270 nan 0.000 0.432 125 Q N -0.472 119.364 119.800 0.059 0.000 2.050 125 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 125 Q C 2.005 178.035 176.000 0.049 0.000 0.980 125 Q CA 1.632 57.463 55.803 0.047 0.000 0.840 125 Q CB -0.325 28.435 28.738 0.037 0.000 0.898 125 Q HN 0.211 nan 8.270 nan 0.000 0.424 126 V N 0.422 120.365 119.914 0.049 0.000 3.380 126 V HA -0.006 4.114 4.120 0.000 0.000 0.268 126 V C 1.292 177.421 176.094 0.058 0.000 1.168 126 V CA 1.405 63.729 62.300 0.040 0.000 1.156 126 V CB -0.266 31.571 31.823 0.023 0.000 0.785 126 V HN 0.733 nan 8.190 nan 0.000 0.487 127 G N -0.406 108.441 108.800 0.079 0.000 2.157 127 G HA2 -0.218 3.743 3.960 0.000 0.000 0.239 127 G HA3 -0.218 3.743 3.960 0.000 0.000 0.239 127 G C 0.210 175.187 174.900 0.130 0.000 0.982 127 G CA 0.025 45.178 45.100 0.089 0.000 0.650 127 G HN 0.408 nan 8.290 nan 0.000 0.527 128 V N 0.899 120.912 119.914 0.165 0.000 2.625 128 V HA 0.093 4.213 4.120 0.000 0.000 0.305 128 V C -0.110 176.148 176.094 0.273 0.000 1.055 128 V CA 0.636 63.048 62.300 0.187 0.000 1.209 128 V CB 0.990 32.900 31.823 0.146 0.000 0.877 128 V HN 0.203 nan 8.190 nan 0.000 0.489 129 P HA 0.108 nan 4.420 nan 0.000 0.230 129 P C -0.583 176.962 177.300 0.408 0.000 1.168 129 P CA 0.699 63.967 63.100 0.279 0.000 0.793 129 P CB 0.250 32.081 31.700 0.219 0.000 0.851 130 Y N -1.045 119.362 120.300 0.178 0.000 2.521 130 Y HA 0.408 4.958 4.550 0.000 0.000 0.328 130 Y C -1.451 174.461 175.900 0.020 0.000 1.151 130 Y CA -1.122 57.068 58.100 0.149 0.000 1.054 130 Y CB 1.370 39.924 38.460 0.158 0.000 1.338 130 Y HN -0.353 nan 8.280 nan 0.000 0.453 131 I N 5.194 125.500 120.570 -0.441 0.000 2.569 131 I HA 0.667 4.837 4.170 0.000 0.000 0.296 131 I C -1.231 174.738 176.117 -0.246 0.000 1.028 131 I CA -1.279 59.812 61.300 -0.347 0.000 1.082 131 I CB 1.908 39.542 38.000 -0.611 0.000 1.264 131 I HN 0.269 nan 8.210 nan 0.000 0.429 132 V N 5.740 125.619 119.914 -0.058 0.000 2.709 132 V HA 0.422 4.542 4.120 0.000 0.000 0.308 132 V C -0.301 175.788 176.094 -0.007 0.000 1.062 132 V CA -0.631 61.672 62.300 0.005 0.000 0.901 132 V CB 2.892 34.779 31.823 0.106 0.000 1.003 132 V HN 0.429 nan 8.190 nan 0.000 0.425 133 V N 4.803 124.709 119.914 -0.013 0.000 2.532 133 V HA 0.494 4.614 4.120 0.000 0.000 0.295 133 V C -0.747 175.405 176.094 0.096 0.000 1.041 133 V CA -0.545 61.765 62.300 0.018 0.000 0.926 133 V CB 1.649 33.454 31.823 -0.031 0.000 0.992 133 V HN 0.711 nan 8.190 nan 0.000 0.457 134 F N 5.579 125.514 119.950 -0.026 0.000 2.434 134 F HA 0.563 5.090 4.527 0.000 0.000 0.355 134 F C 0.000 175.788 175.800 -0.021 0.000 1.115 134 F CA -0.752 57.237 58.000 -0.019 0.000 1.010 134 F CB 1.410 40.401 39.000 -0.014 0.000 1.234 134 F HN 0.526 nan 8.300 nan 0.000 0.439 135 M N 7.575 126.932 119.600 -0.406 0.000 2.220 135 M HA 0.194 4.674 4.480 0.000 0.000 0.343 135 M C -0.662 175.341 176.300 -0.495 0.000 1.470 135 M CA 0.304 55.405 55.300 -0.331 0.000 1.161 135 M CB -0.034 32.403 32.600 -0.273 0.000 1.737 135 M HN 0.733 nan 8.290 nan 0.000 0.464 136 N N 3.754 122.344 118.700 -0.183 0.000 2.502 136 N HA 0.287 5.027 4.740 0.000 0.000 0.280 136 N C -0.381 175.077 175.510 -0.087 0.000 1.223 136 N CA -0.162 52.866 53.050 -0.036 0.000 0.966 136 N CB 1.096 39.736 38.487 0.254 0.000 1.203 136 N HN 0.838 nan 8.380 nan 0.000 0.565 137 K N -0.537 119.826 120.400 -0.062 0.000 3.500 137 K HA -0.147 4.173 4.320 0.000 0.000 0.313 137 K C 0.997 177.537 176.600 -0.100 0.000 1.338 137 K CA 0.440 56.666 56.287 -0.102 0.000 0.963 137 K CB -1.409 31.026 32.500 -0.108 0.000 1.267 137 K HN 0.335 nan 8.250 nan 0.000 0.448 138 V N 2.218 122.080 119.914 -0.086 0.000 2.636 138 V HA -0.303 3.817 4.120 0.000 0.000 0.258 138 V C 2.027 178.125 176.094 0.007 0.000 1.092 138 V CA 2.476 64.752 62.300 -0.039 0.000 1.110 138 V CB -0.406 31.418 31.823 0.002 0.000 0.685 138 V HN 0.484 nan 8.190 nan 0.000 0.481 139 D N -1.114 119.261 120.400 -0.042 0.000 2.392 139 D HA -0.196 4.444 4.640 0.000 0.000 0.228 139 D C 1.641 177.923 176.300 -0.029 0.000 1.003 139 D CA 0.834 54.820 54.000 -0.022 0.000 0.917 139 D CB -0.126 40.565 40.800 -0.181 0.000 0.890 139 D HN 0.503 nan 8.370 nan 0.000 0.532 140 M N 0.296 119.868 119.600 -0.047 0.000 2.428 140 M HA 0.135 4.615 4.480 0.000 0.000 0.239 140 M C -0.196 176.085 176.300 -0.031 0.000 1.121 140 M CA 0.152 55.425 55.300 -0.045 0.000 1.019 140 M CB 1.381 33.944 32.600 -0.060 0.000 1.485 140 M HN -0.197 nan 8.290 nan 0.000 0.484 141 V N 0.305 120.206 119.914 -0.021 0.000 2.524 141 V HA 0.197 4.317 4.120 0.000 0.000 0.297 141 V C -0.459 175.633 176.094 -0.004 0.000 1.035 141 V CA -0.621 61.667 62.300 -0.019 0.000 0.867 141 V CB 1.741 33.543 31.823 -0.035 0.000 1.004 141 V HN 0.040 nan 8.190 nan 0.000 0.426 142 D N 1.008 121.406 120.400 -0.003 0.000 2.197 142 D HA -0.014 4.626 4.640 0.000 0.000 0.212 142 D C 0.935 177.231 176.300 -0.007 0.000 0.963 142 D CA 0.829 54.830 54.000 0.002 0.000 0.864 142 D CB 0.165 40.966 40.800 0.002 0.000 1.009 142 D HN 0.613 nan 8.370 nan 0.000 0.479 143 D N 1.715 122.107 120.400 -0.012 0.000 2.383 143 D HA -0.044 4.596 4.640 0.000 0.000 0.275 143 D C -1.449 174.839 176.300 -0.019 0.000 1.344 143 D CA -1.121 52.870 54.000 -0.015 0.000 0.984 143 D CB 1.209 41.999 40.800 -0.016 0.000 1.104 143 D HN 0.080 nan 8.370 nan 0.000 0.524 144 P HA -0.146 nan 4.420 nan 0.000 0.225 144 P C 1.121 178.408 177.300 -0.022 0.000 1.148 144 P CA 0.678 63.766 63.100 -0.021 0.000 0.779 144 P CB 0.470 32.159 31.700 -0.018 0.000 0.780 145 E N -0.031 120.157 120.200 -0.020 0.000 2.106 145 E HA -0.081 4.269 4.350 0.000 0.000 0.192 145 E C 2.107 178.692 176.600 -0.024 0.000 0.984 145 E CA 0.704 57.092 56.400 -0.020 0.000 0.806 145 E CB -0.274 29.415 29.700 -0.017 0.000 0.750 145 E HN 0.268 nan 8.360 nan 0.000 0.458 146 L N 0.305 121.512 121.223 -0.026 0.000 2.027 146 L HA -0.196 4.145 4.340 0.000 0.000 0.206 146 L C 2.552 179.398 176.870 -0.040 0.000 1.074 146 L CA 0.778 55.598 54.840 -0.032 0.000 0.745 146 L CB -0.492 41.548 42.059 -0.033 0.000 0.898 146 L HN 0.142 nan 8.230 nan 0.000 0.433 147 L N -0.352 120.847 121.223 -0.040 0.000 2.127 147 L HA -0.230 4.110 4.340 0.000 0.000 0.211 147 L C 2.110 178.952 176.870 -0.047 0.000 1.089 147 L CA 1.126 55.937 54.840 -0.049 0.000 0.757 147 L CB -0.684 41.347 42.059 -0.047 0.000 0.899 147 L HN 0.234 nan 8.230 nan 0.000 0.434 148 D N -0.313 120.065 120.400 -0.036 0.000 2.123 148 D HA -0.130 4.510 4.640 0.000 0.000 0.200 148 D C 2.081 178.363 176.300 -0.031 0.000 0.976 148 D CA 0.865 54.846 54.000 -0.032 0.000 0.831 148 D CB -0.167 40.618 40.800 -0.024 0.000 0.974 148 D HN 0.146 nan 8.370 nan 0.000 0.469 149 L N 0.771 121.975 121.223 -0.031 0.000 1.970 149 L HA -0.180 4.160 4.340 0.000 0.000 0.212 149 L C 2.212 179.062 176.870 -0.034 0.000 1.071 149 L CA 1.551 56.374 54.840 -0.029 0.000 0.751 149 L CB -0.701 41.340 42.059 -0.029 0.000 0.889 149 L HN -0.111 nan 8.230 nan 0.000 0.432 150 V N 0.186 120.074 119.914 -0.043 0.000 2.324 150 V HA -0.352 3.768 4.120 0.000 0.000 0.250 150 V C 2.663 178.730 176.094 -0.045 0.000 1.060 150 V CA 2.168 64.438 62.300 -0.050 0.000 1.042 150 V CB -0.818 30.964 31.823 -0.068 0.000 0.650 150 V HN 0.703 nan 8.190 nan 0.000 0.450 151 E N -0.373 119.799 120.200 -0.047 0.000 2.077 151 E HA -0.240 4.111 4.350 0.000 0.000 0.193 151 E C 2.288 178.870 176.600 -0.031 0.000 0.989 151 E CA 1.515 57.888 56.400 -0.045 0.000 0.800 151 E CB -0.096 29.576 29.700 -0.046 0.000 0.746 151 E HN 0.440 nan 8.360 nan 0.000 0.452 152 M N 0.677 120.262 119.600 -0.026 0.000 2.159 152 M HA -0.129 4.351 4.480 0.000 0.000 0.263 152 M C 1.973 178.265 176.300 -0.014 0.000 1.063 152 M CA 1.407 56.697 55.300 -0.018 0.000 1.110 152 M CB -0.849 31.742 32.600 -0.016 0.000 1.374 152 M HN 0.185 nan 8.290 nan 0.000 0.411 153 E N 0.234 120.424 120.200 -0.017 0.000 2.058 153 E HA -0.150 4.200 4.350 0.000 0.000 0.194 153 E C 2.212 178.811 176.600 -0.003 0.000 0.997 153 E CA 1.379 57.773 56.400 -0.011 0.000 0.801 153 E CB -0.229 29.460 29.700 -0.018 0.000 0.746 153 E HN 0.286 nan 8.360 nan 0.000 0.450 154 V N 1.779 121.688 119.914 -0.010 0.000 2.233 154 V HA -0.294 3.826 4.120 0.000 0.000 0.247 154 V C 2.319 178.416 176.094 0.005 0.000 1.050 154 V CA 2.050 64.347 62.300 -0.004 0.000 1.010 154 V CB -0.620 31.192 31.823 -0.019 0.000 0.637 154 V HN 0.247 nan 8.190 nan 0.000 0.444 155 R N 0.162 120.659 120.500 -0.004 0.000 2.103 155 R HA -0.256 4.084 4.340 0.000 0.000 0.242 155 R C 2.042 178.355 176.300 0.021 0.000 1.142 155 R CA 2.097 58.201 56.100 0.006 0.000 0.960 155 R CB -0.701 29.599 30.300 -0.000 0.000 0.858 155 R HN 0.574 nan 8.270 nan 0.000 0.439 156 D N 0.706 121.114 120.400 0.013 0.000 2.178 156 D HA -0.082 4.558 4.640 0.000 0.000 0.201 156 D C 1.922 178.235 176.300 0.022 0.000 0.980 156 D CA 0.701 54.706 54.000 0.009 0.000 0.842 156 D CB 0.087 40.885 40.800 -0.002 0.000 0.948 156 D HN 0.112 nan 8.370 nan 0.000 0.472 157 L N -0.163 121.090 121.223 0.050 0.000 2.017 157 L HA -0.153 4.187 4.340 0.000 0.000 0.208 157 L C 2.432 179.410 176.870 0.181 0.000 1.073 157 L CA 0.715 55.622 54.840 0.112 0.000 0.745 157 L CB -0.372 41.765 42.059 0.130 0.000 0.894 157 L HN 0.195 nan 8.230 nan 0.000 0.432 158 L N -0.314 121.001 121.223 0.154 0.000 2.083 158 L HA -0.228 4.112 4.340 0.000 0.000 0.209 158 L C 2.217 179.224 176.870 0.229 0.000 1.083 158 L CA 0.986 55.971 54.840 0.241 0.000 0.752 158 L CB -0.554 41.582 42.059 0.128 0.000 0.899 158 L HN 0.349 nan 8.230 nan 0.000 0.433 159 N N -0.303 118.457 118.700 0.100 0.000 2.331 159 N HA -0.152 4.588 4.740 0.000 0.000 0.180 159 N C 1.811 177.302 175.510 -0.033 0.000 1.019 159 N CA 0.861 53.935 53.050 0.040 0.000 0.881 159 N CB -0.067 38.428 38.487 0.013 0.000 0.972 159 N HN 0.436 nan 8.380 nan 0.000 0.435 160 Q N -1.018 118.726 119.800 -0.094 0.000 2.224 160 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 160 Q C 0.313 175.988 176.000 -0.543 0.000 0.970 160 Q CA 0.942 56.545 55.803 -0.333 0.000 0.865 160 Q CB 0.061 28.531 28.738 -0.446 0.000 0.922 160 Q HN 0.459 nan 8.270 nan 0.000 0.445 161 Y N -0.287 120.043 120.300 0.051 0.000 2.720 161 Y HA 0.158 4.708 4.550 0.000 0.000 0.277 161 Y C -0.185 175.623 175.900 -0.153 0.000 1.144 161 Y CA -0.155 57.949 58.100 0.006 0.000 1.221 161 Y CB 0.312 38.847 38.460 0.126 0.000 1.163 161 Y HN 0.082 nan 8.280 nan 0.000 0.537 162 E N -2.745 117.417 120.200 -0.063 0.000 4.028 162 E HA -0.244 4.106 4.350 0.000 0.000 0.343 162 E C -0.281 176.187 176.600 -0.220 0.000 0.700 162 E CA 0.553 56.861 56.400 -0.153 0.000 1.288 162 E CB -1.780 27.808 29.700 -0.187 0.000 1.677 162 E HN 0.267 nan 8.360 nan 0.000 0.424 163 F N 1.452 121.422 119.950 0.034 0.000 2.490 163 F HA 0.184 4.711 4.527 0.000 0.000 0.336 163 F C -1.419 174.365 175.800 -0.027 0.000 1.178 163 F CA -1.350 56.635 58.000 -0.024 0.000 1.301 163 F CB 0.026 38.990 39.000 -0.061 0.000 1.175 163 F HN -0.216 nan 8.300 nan 0.000 0.593 164 P HA 0.119 nan 4.420 nan 0.000 0.247 164 P C 0.545 177.892 177.300 0.077 0.000 1.756 164 P CA 0.073 63.235 63.100 0.104 0.000 1.117 164 P CB 0.303 32.089 31.700 0.143 0.000 1.869 165 G N 2.746 111.590 108.800 0.074 0.000 2.432 165 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 165 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 165 G C 1.071 175.988 174.900 0.028 0.000 1.135 165 G CA 0.370 45.495 45.100 0.042 0.000 0.767 165 G HN 0.245 nan 8.290 nan 0.000 0.550 166 D N 0.294 120.719 120.400 0.042 0.000 2.218 166 D HA -0.022 4.618 4.640 0.000 0.000 0.204 166 D C 2.352 178.683 176.300 0.052 0.000 0.976 166 D CA 0.770 54.794 54.000 0.040 0.000 0.853 166 D CB 0.063 40.890 40.800 0.044 0.000 0.939 166 D HN 0.471 nan 8.370 nan 0.000 0.481 167 E N -0.061 120.184 120.200 0.075 0.000 2.290 167 E HA 0.030 4.380 4.350 0.000 0.000 0.197 167 E C 0.976 177.609 176.600 0.056 0.000 0.948 167 E CA -0.125 56.341 56.400 0.110 0.000 0.895 167 E CB 0.793 30.616 29.700 0.205 0.000 0.865 167 E HN 0.128 nan 8.360 nan 0.000 0.486 168 V N 0.815 120.730 119.914 0.001 0.000 3.484 168 V HA 0.087 4.207 4.120 0.000 0.000 0.304 168 V C -2.510 173.476 176.094 -0.180 0.000 1.116 168 V CA -1.247 60.987 62.300 -0.110 0.000 1.187 168 V CB -0.024 31.701 31.823 -0.164 0.000 1.062 168 V HN -0.108 nan 8.190 nan 0.000 0.489 169 P HA 0.488 nan 4.420 nan 0.000 0.297 169 P C -1.001 176.239 177.300 -0.100 0.000 1.319 169 P CA -0.227 62.752 63.100 -0.203 0.000 0.810 169 P CB 1.467 33.002 31.700 -0.275 0.000 0.947 170 V N 6.004 125.876 119.914 -0.071 0.000 2.304 170 V HA 0.324 4.444 4.120 0.000 0.000 0.278 170 V C 0.377 176.426 176.094 -0.075 0.000 1.018 170 V CA -0.391 61.869 62.300 -0.067 0.000 0.814 170 V CB 0.734 32.517 31.823 -0.068 0.000 1.021 170 V HN 0.403 nan 8.190 nan 0.000 0.440 171 I N 5.741 126.263 120.570 -0.080 0.000 2.331 171 I HA 0.475 4.645 4.170 0.000 0.000 0.292 171 I C 0.446 176.365 176.117 -0.330 0.000 0.998 171 I CA -0.399 60.841 61.300 -0.100 0.000 1.267 171 I CB 1.023 39.060 38.000 0.063 0.000 1.386 171 I HN 0.463 nan 8.210 nan 0.000 0.476 172 R N 5.313 125.656 120.500 -0.262 0.000 2.265 172 R HA 0.782 5.123 4.340 0.000 0.000 0.319 172 R C 0.026 176.141 176.300 -0.308 0.000 1.006 172 R CA -0.605 55.294 56.100 -0.335 0.000 0.880 172 R CB 1.557 31.760 30.300 -0.162 0.000 1.077 172 R HN 0.865 nan 8.270 nan 0.000 0.454 173 G N 0.143 108.661 108.800 -0.469 0.000 2.561 173 G HA2 0.255 4.215 3.960 0.000 0.000 0.310 173 G HA3 0.255 4.215 3.960 0.000 0.000 0.310 173 G C -1.563 173.385 174.900 0.080 0.000 1.292 173 G CA -0.513 44.584 45.100 -0.006 0.000 0.811 173 G HN 0.358 nan 8.290 nan 0.000 0.482 174 S N -0.588 115.223 115.700 0.186 0.000 2.667 174 S HA 0.570 5.040 4.470 0.000 0.000 0.304 174 S C 1.166 175.755 174.600 -0.017 0.000 1.135 174 S CA 0.647 58.785 58.200 -0.103 0.000 1.125 174 S CB 0.868 63.640 63.200 -0.713 0.000 0.996 174 S HN 1.640 nan 8.310 nan 0.000 0.474 175 A N 4.976 127.836 122.820 0.066 0.000 1.930 175 A HA 0.035 4.355 4.320 0.000 0.000 0.217 175 A C 1.907 179.389 177.584 -0.170 0.000 1.175 175 A CA 1.420 53.409 52.037 -0.080 0.000 0.627 175 A CB -0.704 18.215 19.000 -0.135 0.000 0.815 175 A HN 0.927 nan 8.150 nan 0.000 0.443 176 L N -0.171 120.926 121.223 -0.210 0.000 1.970 176 L HA -0.181 4.159 4.340 0.000 0.000 0.212 176 L C 2.390 179.075 176.870 -0.308 0.000 1.071 176 L CA 1.859 56.534 54.840 -0.274 0.000 0.751 176 L CB -0.323 41.569 42.059 -0.278 0.000 0.889 176 L HN 0.424 nan 8.230 nan 0.000 0.432 177 L N -0.202 120.773 121.223 -0.414 0.000 2.042 177 L HA -0.221 4.119 4.340 0.000 0.000 0.210 177 L C 2.857 179.598 176.870 -0.216 0.000 1.076 177 L CA 1.251 55.809 54.840 -0.471 0.000 0.749 177 L CB -1.157 40.227 42.059 -1.125 0.000 0.893 177 L HN 0.424 nan 8.230 nan 0.000 0.432 178 A N 0.162 122.913 122.820 -0.115 0.000 1.883 178 A HA -0.233 4.087 4.320 0.000 0.000 0.217 178 A C 2.259 179.824 177.584 -0.032 0.000 1.186 178 A CA 1.806 53.865 52.037 0.037 0.000 0.624 178 A CB -0.757 18.273 19.000 0.050 0.000 0.822 178 A HN 0.332 nan 8.150 nan 0.000 0.444 179 L N -0.306 120.839 121.223 -0.131 0.000 2.083 179 L HA -0.146 4.194 4.340 0.000 0.000 0.209 179 L C 2.279 179.049 176.870 -0.167 0.000 1.083 179 L CA 2.229 56.955 54.840 -0.189 0.000 0.752 179 L CB -0.370 41.507 42.059 -0.304 0.000 0.899 179 L HN 0.477 nan 8.230 nan 0.000 0.433 180 E N -0.677 119.412 120.200 -0.186 0.000 2.152 180 E HA -0.177 4.173 4.350 0.000 0.000 0.192 180 E C 1.931 178.560 176.600 0.047 0.000 0.983 180 E CA 0.650 56.970 56.400 -0.134 0.000 0.818 180 E CB 0.175 29.779 29.700 -0.160 0.000 0.758 180 E HN 0.537 nan 8.360 nan 0.000 0.467 181 E N 0.196 120.432 120.200 0.061 0.000 2.072 181 E HA -0.143 4.207 4.350 0.000 0.000 0.191 181 E C 1.893 178.581 176.600 0.147 0.000 0.985 181 E CA 0.707 57.177 56.400 0.116 0.000 0.801 181 E CB -0.117 29.671 29.700 0.147 0.000 0.750 181 E HN 0.212 nan 8.360 nan 0.000 0.452 182 M N 0.004 119.700 119.600 0.160 0.000 2.346 182 M HA -0.118 4.362 4.480 0.000 0.000 0.263 182 M C 1.692 178.143 176.300 0.251 0.000 1.064 182 M CA 1.274 56.709 55.300 0.224 0.000 1.083 182 M CB -0.962 31.809 32.600 0.285 0.000 1.399 182 M HN 0.130 nan 8.290 nan 0.000 0.435 183 H N -0.601 118.505 119.070 0.060 0.000 2.343 183 H HA 0.041 4.597 4.556 0.000 0.000 0.303 183 H C 2.176 177.552 175.328 0.080 0.000 1.068 183 H CA 1.440 57.531 56.048 0.073 0.000 1.359 183 H CB 0.081 29.827 29.762 -0.028 0.000 1.402 183 H HN 0.249 nan 8.280 nan 0.000 0.515 184 K N -0.095 120.410 120.400 0.175 0.000 2.057 184 K HA -0.041 4.280 4.320 0.000 0.000 0.207 184 K C -0.348 176.306 176.600 0.091 0.000 1.049 184 K CA 1.177 57.531 56.287 0.112 0.000 0.931 184 K CB 0.304 32.861 32.500 0.095 0.000 0.714 184 K HN 0.226 nan 8.250 nan 0.000 0.440 185 N N -0.144 118.617 118.700 0.102 0.000 2.725 185 N HA 0.136 4.877 4.740 0.000 0.000 0.248 185 N C -2.497 173.073 175.510 0.099 0.000 1.402 185 N CA -1.205 51.898 53.050 0.088 0.000 0.766 185 N CB 1.469 40.009 38.487 0.089 0.000 1.223 185 N HN -0.110 nan 8.380 nan 0.000 0.515 186 P HA -0.142 nan 4.420 nan 0.000 0.219 186 P C 0.850 178.198 177.300 0.080 0.000 1.144 186 P CA 1.306 64.454 63.100 0.080 0.000 0.806 186 P CB 0.540 32.256 31.700 0.028 0.000 0.771 187 K N -1.633 118.810 120.400 0.072 0.000 2.374 187 K HA 0.115 4.435 4.320 0.000 0.000 0.196 187 K C 0.303 176.953 176.600 0.084 0.000 1.023 187 K CA 0.121 56.449 56.287 0.069 0.000 1.103 187 K CB -0.082 32.446 32.500 0.047 0.000 0.848 187 K HN 0.122 nan 8.250 nan 0.000 0.528 188 T N 2.625 117.242 114.554 0.105 0.000 2.946 188 T HA 0.009 4.359 4.350 0.000 0.000 0.311 188 T C 0.350 175.140 174.700 0.150 0.000 1.063 188 T CA 0.686 62.857 62.100 0.118 0.000 1.139 188 T CB 0.606 69.560 68.868 0.144 0.000 0.994 188 T HN 0.082 nan 8.240 nan 0.000 0.547 189 K N 1.867 122.336 120.400 0.116 0.000 2.263 189 K HA 0.495 4.815 4.320 0.000 0.000 0.249 189 K C 0.254 176.881 176.600 0.045 0.000 1.076 189 K CA -1.151 55.191 56.287 0.093 0.000 0.884 189 K CB 1.545 34.042 32.500 -0.004 0.000 1.394 189 K HN 0.355 nan 8.250 nan 0.000 0.476 190 R N -0.248 120.147 120.500 -0.176 0.000 2.919 190 R HA -0.096 4.244 4.340 0.000 0.000 0.271 190 R C 1.274 177.530 176.300 -0.074 0.000 0.995 190 R CA 2.252 58.200 56.100 -0.254 0.000 1.158 190 R CB -0.446 29.559 30.300 -0.490 0.000 1.071 190 R HN 0.914 nan 8.270 nan 0.000 0.476 191 G N 0.368 109.148 108.800 -0.033 0.000 2.650 191 G HA2 -0.455 3.505 3.960 0.000 0.000 0.245 191 G HA3 -0.455 3.505 3.960 0.000 0.000 0.245 191 G C 1.003 175.906 174.900 0.005 0.000 1.044 191 G CA 1.252 46.343 45.100 -0.016 0.000 0.669 191 G HN 0.742 nan 8.290 nan 0.000 0.548 192 E N 0.333 120.546 120.200 0.020 0.000 2.023 192 E HA -0.059 4.291 4.350 0.000 0.000 0.196 192 E C 1.239 177.866 176.600 0.044 0.000 1.003 192 E CA 1.241 57.661 56.400 0.034 0.000 0.809 192 E CB 0.006 29.736 29.700 0.050 0.000 0.755 192 E HN 0.567 nan 8.360 nan 0.000 0.449 193 N N -0.759 117.988 118.700 0.078 0.000 2.272 193 N HA -0.026 4.714 4.740 0.000 0.000 0.305 193 N C 0.212 175.748 175.510 0.044 0.000 1.103 193 N CA -0.299 52.790 53.050 0.065 0.000 0.791 193 N CB 1.418 39.974 38.487 0.115 0.000 1.356 193 N HN 0.012 nan 8.380 nan 0.000 0.486 194 E N 2.015 122.166 120.200 -0.081 0.000 2.051 194 E HA -0.185 4.165 4.350 0.000 0.000 0.192 194 E C 0.580 177.089 176.600 -0.153 0.000 0.991 194 E CA 1.223 57.491 56.400 -0.219 0.000 0.799 194 E CB -0.149 29.262 29.700 -0.480 0.000 0.748 194 E HN 0.799 nan 8.360 nan 0.000 0.449 195 W N 0.771 122.105 121.300 0.056 0.000 2.381 195 W HA -0.100 4.560 4.660 0.000 0.000 0.301 195 W C 2.503 179.058 176.519 0.060 0.000 1.205 195 W CA 0.475 57.851 57.345 0.052 0.000 1.285 195 W CB -0.246 29.233 29.460 0.030 0.000 1.133 195 W HN -0.055 nan 8.180 nan 0.000 0.521 196 V N 0.670 120.762 119.914 0.297 0.000 2.407 196 V HA -0.309 3.811 4.120 0.000 0.000 0.248 196 V C 1.442 177.668 176.094 0.221 0.000 1.055 196 V CA 2.121 64.543 62.300 0.202 0.000 1.049 196 V CB -0.900 31.065 31.823 0.237 0.000 0.662 196 V HN 0.073 nan 8.190 nan 0.000 0.455 197 D N -0.333 120.220 120.400 0.255 0.000 2.219 197 D HA -0.099 4.541 4.640 0.000 0.000 0.205 197 D C 2.218 178.656 176.300 0.230 0.000 0.970 197 D CA 0.656 54.836 54.000 0.299 0.000 0.851 197 D CB -0.172 40.737 40.800 0.181 0.000 0.943 197 D HN 0.260 nan 8.370 nan 0.000 0.488 198 K N 0.454 120.970 120.400 0.193 0.000 2.097 198 K HA -0.034 4.286 4.320 0.000 0.000 0.205 198 K C 1.974 178.698 176.600 0.207 0.000 1.050 198 K CA 0.356 56.772 56.287 0.214 0.000 0.938 198 K CB -0.300 32.365 32.500 0.276 0.000 0.718 198 K HN 0.220 nan 8.250 nan 0.000 0.442 199 I N -0.638 119.988 120.570 0.093 0.000 2.208 199 I HA -0.249 3.921 4.170 0.000 0.000 0.245 199 I C 2.132 178.119 176.117 -0.217 0.000 1.097 199 I CA 1.131 62.344 61.300 -0.145 0.000 1.363 199 I CB -1.387 36.411 38.000 -0.338 0.000 1.051 199 I HN 0.186 nan 8.210 nan 0.000 0.413 200 W N 1.834 123.165 121.300 0.052 0.000 2.374 200 W HA -0.144 4.516 4.660 0.000 0.000 0.288 200 W C 2.575 179.130 176.519 0.060 0.000 1.218 200 W CA 0.871 58.242 57.345 0.043 0.000 1.245 200 W CB -0.296 29.189 29.460 0.042 0.000 1.126 200 W HN 0.254 nan 8.180 nan 0.000 0.545 201 E N -0.160 120.175 120.200 0.225 0.000 2.106 201 E HA -0.207 4.143 4.350 0.000 0.000 0.192 201 E C 2.012 178.704 176.600 0.154 0.000 0.984 201 E CA 1.043 57.554 56.400 0.185 0.000 0.806 201 E CB -0.684 29.110 29.700 0.156 0.000 0.750 201 E HN 0.197 nan 8.360 nan 0.000 0.458 202 L N 1.485 122.783 121.223 0.125 0.000 1.976 202 L HA -0.163 4.177 4.340 0.000 0.000 0.209 202 L C 2.199 179.091 176.870 0.036 0.000 1.071 202 L CA 1.595 56.488 54.840 0.089 0.000 0.746 202 L CB -0.594 41.479 42.059 0.023 0.000 0.890 202 L HN 0.084 nan 8.230 nan 0.000 0.432 203 L N -0.378 120.825 121.223 -0.033 0.000 2.043 203 L HA -0.268 4.072 4.340 0.000 0.000 0.212 203 L C 2.292 179.236 176.870 0.122 0.000 1.075 203 L CA 1.572 56.401 54.840 -0.019 0.000 0.752 203 L CB -0.922 41.085 42.059 -0.087 0.000 0.891 203 L HN 0.318 nan 8.230 nan 0.000 0.432 204 D N 0.004 120.515 120.400 0.186 0.000 2.117 204 D HA -0.172 4.468 4.640 0.000 0.000 0.197 204 D C 2.261 178.677 176.300 0.194 0.000 0.987 204 D CA 1.496 55.617 54.000 0.202 0.000 0.829 204 D CB -0.201 40.720 40.800 0.202 0.000 0.961 204 D HN 0.344 nan 8.370 nan 0.000 0.460 205 A N 0.964 123.902 122.820 0.197 0.000 1.883 205 A HA -0.187 4.133 4.320 0.000 0.000 0.217 205 A C 2.392 180.140 177.584 0.274 0.000 1.186 205 A CA 1.035 53.232 52.037 0.267 0.000 0.624 205 A CB -0.780 18.325 19.000 0.174 0.000 0.822 205 A HN 0.190 nan 8.150 nan 0.000 0.444 206 I N -0.286 120.377 120.570 0.155 0.000 2.099 206 I HA -0.270 3.900 4.170 0.000 0.000 0.239 206 I C 2.093 178.315 176.117 0.176 0.000 1.066 206 I CA 1.881 63.243 61.300 0.104 0.000 1.324 206 I CB -0.592 37.353 38.000 -0.091 0.000 1.037 206 I HN 0.307 nan 8.210 nan 0.000 0.401 207 D N 0.343 120.874 120.400 0.219 0.000 2.133 207 D HA -0.241 4.399 4.640 0.000 0.000 0.195 207 D C 2.033 178.415 176.300 0.137 0.000 0.997 207 D CA 1.363 55.522 54.000 0.265 0.000 0.840 207 D CB -0.212 40.730 40.800 0.238 0.000 0.947 207 D HN 0.426 nan 8.370 nan 0.000 0.452 208 E N -0.773 119.491 120.200 0.106 0.000 2.033 208 E HA -0.131 4.219 4.350 0.000 0.000 0.189 208 E C 1.917 178.400 176.600 -0.195 0.000 0.979 208 E CA 0.590 56.963 56.400 -0.045 0.000 0.802 208 E CB 0.034 29.674 29.700 -0.099 0.000 0.763 208 E HN 0.329 nan 8.360 nan 0.000 0.449 209 Y N 0.463 120.707 120.300 -0.093 0.000 2.420 209 Y HA 0.123 4.673 4.550 0.000 0.000 0.292 209 Y C 0.984 176.605 175.900 -0.465 0.000 1.119 209 Y CA 0.313 58.210 58.100 -0.338 0.000 1.229 209 Y CB 0.422 38.698 38.460 -0.307 0.000 1.026 209 Y HN -0.041 nan 8.280 nan 0.000 0.554 210 I N 3.313 123.889 120.570 0.010 0.000 2.322 210 I HA 0.146 4.316 4.170 0.000 0.000 0.292 210 I C -2.269 173.877 176.117 0.048 0.000 1.060 210 I CA -2.057 59.283 61.300 0.066 0.000 1.309 210 I CB 0.476 38.578 38.000 0.171 0.000 1.415 210 I HN -0.160 nan 8.210 nan 0.000 0.492 211 P HA 0.013 nan 4.420 nan 0.000 0.267 211 P C -0.425 176.907 177.300 0.053 0.000 1.200 211 P CA -0.016 63.099 63.100 0.023 0.000 0.772 211 P CB 0.287 32.012 31.700 0.042 0.000 0.855 212 T N 2.483 117.059 114.554 0.036 0.000 2.817 212 T HA 0.423 4.773 4.350 0.000 0.000 0.293 212 T C -1.909 172.814 174.700 0.038 0.000 0.964 212 T CA -1.379 60.742 62.100 0.035 0.000 1.085 212 T CB -0.124 68.755 68.868 0.019 0.000 0.921 212 T HN 0.300 nan 8.240 nan 0.000 0.502 213 P HA 0.368 nan 4.420 nan 0.000 0.278 213 P C -0.526 176.799 177.300 0.042 0.000 1.258 213 P CA -0.685 62.443 63.100 0.048 0.000 0.811 213 P CB 0.672 32.403 31.700 0.052 0.000 1.063 214 V N 2.226 122.166 119.914 0.043 0.000 2.555 214 V HA 0.135 4.255 4.120 0.000 0.000 0.286 214 V C 1.086 177.205 176.094 0.041 0.000 1.044 214 V CA -0.205 62.119 62.300 0.039 0.000 1.026 214 V CB 0.036 31.883 31.823 0.039 0.000 0.981 214 V HN 0.473 nan 8.190 nan 0.000 0.480 215 R N 3.256 123.779 120.500 0.038 0.000 2.491 215 R HA 0.138 4.478 4.340 0.000 0.000 0.283 215 R C 1.105 177.429 176.300 0.039 0.000 1.072 215 R CA -0.281 55.842 56.100 0.039 0.000 1.048 215 R CB 0.094 30.415 30.300 0.034 0.000 0.983 215 R HN 0.718 nan 8.270 nan 0.000 0.450 216 D N 2.690 123.114 120.400 0.039 0.000 2.127 216 D HA -0.202 4.438 4.640 0.000 0.000 0.190 216 D C 1.622 177.949 176.300 0.046 0.000 1.000 216 D CA 2.281 56.305 54.000 0.040 0.000 0.839 216 D CB -0.056 40.765 40.800 0.036 0.000 0.955 216 D HN 0.468 nan 8.370 nan 0.000 0.446 217 V N 0.831 120.771 119.914 0.044 0.000 2.636 217 V HA -0.222 3.898 4.120 0.000 0.000 0.258 217 V C 1.365 177.489 176.094 0.049 0.000 1.092 217 V CA 1.958 64.287 62.300 0.048 0.000 1.110 217 V CB -0.592 31.252 31.823 0.036 0.000 0.685 217 V HN 0.102 nan 8.190 nan 0.000 0.481 218 D N -0.581 119.845 120.400 0.044 0.000 2.360 218 D HA 0.119 4.759 4.640 0.000 0.000 0.210 218 D C 0.805 177.133 176.300 0.047 0.000 1.047 218 D CA 0.093 54.117 54.000 0.041 0.000 0.854 218 D CB 0.403 41.223 40.800 0.033 0.000 0.936 218 D HN 0.492 nan 8.370 nan 0.000 0.514 219 K N 1.505 121.935 120.400 0.051 0.000 2.168 219 K HA 0.252 4.572 4.320 0.000 0.000 0.258 219 K C -2.490 174.148 176.600 0.064 0.000 1.010 219 K CA -1.508 54.808 56.287 0.048 0.000 0.929 219 K CB 0.454 32.978 32.500 0.040 0.000 0.998 219 K HN -0.204 nan 8.250 nan 0.000 0.479 220 P HA -0.124 nan 4.420 nan 0.000 0.265 220 P C -0.729 176.629 177.300 0.097 0.000 1.187 220 P CA 0.090 63.238 63.100 0.080 0.000 0.766 220 P CB 0.256 31.986 31.700 0.051 0.000 0.820 221 F N 5.313 125.266 119.950 0.005 0.000 2.578 221 F HA 0.318 4.845 4.527 0.000 0.000 0.376 221 F C -0.385 175.416 175.800 0.002 0.000 1.085 221 F CA 0.189 58.191 58.000 0.003 0.000 1.260 221 F CB -0.130 38.871 39.000 0.000 0.000 1.095 221 F HN 0.149 nan 8.300 nan 0.000 0.573 222 L N 8.656 129.286 121.223 -0.987 0.000 2.565 222 L HA 0.504 4.844 4.340 0.000 0.000 0.261 222 L C -1.894 174.483 176.870 -0.823 0.000 0.932 222 L CA -0.464 53.813 54.840 -0.938 0.000 0.878 222 L CB 1.687 43.523 42.059 -0.373 0.000 1.333 222 L HN 0.800 nan 8.230 nan 0.000 0.409 223 M N 6.730 125.899 119.600 -0.718 0.000 2.277 223 M HA 0.601 5.081 4.480 0.000 0.000 0.282 223 M C -3.006 173.197 176.300 -0.163 0.000 1.074 223 M CA -1.371 53.756 55.300 -0.288 0.000 0.954 223 M CB 3.124 35.676 32.600 -0.080 0.000 1.672 223 M HN 0.307 nan 8.290 nan 0.000 0.471 224 P HA 0.296 nan 4.420 nan 0.000 0.297 224 P C -0.683 176.605 177.300 -0.020 0.000 1.331 224 P CA -0.416 62.647 63.100 -0.061 0.000 0.803 224 P CB 1.224 32.893 31.700 -0.051 0.000 0.929 225 V N 4.122 124.031 119.914 -0.007 0.000 2.529 225 V HA -0.031 4.089 4.120 0.000 0.000 0.292 225 V C 1.574 177.689 176.094 0.036 0.000 1.028 225 V CA 0.997 63.311 62.300 0.023 0.000 1.074 225 V CB 0.131 31.970 31.823 0.026 0.000 0.958 225 V HN 0.642 nan 8.190 nan 0.000 0.481 226 E N 2.178 122.413 120.200 0.058 0.000 2.192 226 E HA 0.150 4.500 4.350 0.000 0.000 0.196 226 E C -0.265 176.403 176.600 0.113 0.000 0.922 226 E CA 0.229 56.674 56.400 0.075 0.000 0.924 226 E CB 0.570 30.311 29.700 0.068 0.000 0.911 226 E HN 0.886 nan 8.360 nan 0.000 0.478 227 D N -0.705 119.792 120.400 0.162 0.000 2.527 227 D HA 0.395 5.035 4.640 0.000 0.000 0.233 227 D C -1.538 174.964 176.300 0.337 0.000 1.063 227 D CA -0.516 53.660 54.000 0.293 0.000 0.880 227 D CB 2.806 43.957 40.800 0.586 0.000 1.457 227 D HN -0.175 nan 8.370 nan 0.000 0.475 228 V N 1.862 121.934 119.914 0.265 0.000 2.656 228 V HA 0.651 4.771 4.120 0.000 0.000 0.307 228 V C -1.071 175.078 176.094 0.091 0.000 1.051 228 V CA -0.647 61.785 62.300 0.221 0.000 0.893 228 V CB 1.139 33.002 31.823 0.067 0.000 0.999 228 V HN 0.447 nan 8.190 nan 0.000 0.426 229 F N 0.780 120.737 119.950 0.010 0.000 2.626 229 F HA 0.722 5.249 4.527 0.000 0.000 0.311 229 F C 0.207 176.012 175.800 0.008 0.000 1.088 229 F CA -0.676 57.329 58.000 0.009 0.000 0.949 229 F CB 2.574 41.579 39.000 0.010 0.000 1.322 229 F HN 0.473 nan 8.300 nan 0.000 0.461 230 T N 0.709 115.358 114.554 0.158 0.000 2.807 230 T HA 0.643 4.993 4.350 0.000 0.000 0.279 230 T C -0.521 174.244 174.700 0.107 0.000 0.993 230 T CA -0.479 61.683 62.100 0.102 0.000 0.970 230 T CB 1.355 70.250 68.868 0.045 0.000 0.950 230 T HN 0.423 nan 8.240 nan 0.000 0.441 231 I N 4.467 125.086 120.570 0.082 0.000 2.313 231 I HA 0.102 4.273 4.170 0.000 0.000 0.286 231 I C 2.173 178.316 176.117 0.042 0.000 1.091 231 I CA -0.459 60.879 61.300 0.063 0.000 1.216 231 I CB 0.802 38.831 38.000 0.047 0.000 1.434 231 I HN 1.087 nan 8.210 nan 0.000 0.487 232 T N 2.765 117.343 114.554 0.039 0.000 2.374 232 T HA -0.346 4.004 4.350 0.000 0.000 0.217 232 T C 1.701 176.413 174.700 0.021 0.000 1.488 232 T CA 2.260 64.376 62.100 0.027 0.000 1.061 232 T CB -0.958 67.924 68.868 0.024 0.000 0.819 232 T HN 0.643 nan 8.240 nan 0.000 0.445 233 G N 0.724 109.535 108.800 0.019 0.000 2.551 233 G HA2 0.096 4.056 3.960 0.000 0.000 0.216 233 G HA3 0.096 4.056 3.960 0.000 0.000 0.216 233 G C 1.822 176.731 174.900 0.015 0.000 1.137 233 G CA 0.469 45.577 45.100 0.014 0.000 0.798 233 G HN 0.708 nan 8.290 nan 0.000 0.536 234 R N -0.310 120.201 120.500 0.018 0.000 2.080 234 R HA 0.403 4.743 4.340 0.000 0.000 0.222 234 R C 1.482 177.795 176.300 0.022 0.000 1.107 234 R CA 0.678 56.789 56.100 0.018 0.000 0.980 234 R CB -0.078 30.232 30.300 0.017 0.000 0.879 234 R HN 0.406 nan 8.270 nan 0.000 0.439 235 G N -0.080 108.738 108.800 0.029 0.000 2.295 235 G HA2 -0.178 3.782 3.960 0.000 0.000 0.195 235 G HA3 -0.178 3.782 3.960 0.000 0.000 0.195 235 G C -0.923 174.004 174.900 0.045 0.000 1.269 235 G CA -0.548 44.571 45.100 0.031 0.000 1.170 235 G HN 0.118 nan 8.290 nan 0.000 0.511 236 T N 0.642 115.221 114.554 0.043 0.000 2.856 236 T HA 0.567 4.917 4.350 0.000 0.000 0.292 236 T C -0.054 174.689 174.700 0.072 0.000 0.980 236 T CA -0.128 62.007 62.100 0.058 0.000 1.091 236 T CB 1.724 70.618 68.868 0.044 0.000 0.936 236 T HN 1.141 nan 8.240 nan 0.000 0.503 237 V N 2.096 122.077 119.914 0.112 0.000 2.483 237 V HA 0.674 4.794 4.120 0.000 0.000 0.297 237 V C 0.125 176.303 176.094 0.140 0.000 1.027 237 V CA -1.232 61.134 62.300 0.110 0.000 0.855 237 V CB 1.409 33.294 31.823 0.104 0.000 0.995 237 V HN 1.105 nan 8.190 nan 0.000 0.424 238 A N 3.504 126.382 122.820 0.096 0.000 2.276 238 A HA 0.756 5.076 4.320 0.000 0.000 0.300 238 A C 0.430 178.059 177.584 0.074 0.000 1.235 238 A CA -0.089 52.007 52.037 0.097 0.000 0.867 238 A CB 0.625 19.671 19.000 0.077 0.000 1.137 238 A HN 1.000 nan 8.150 nan 0.000 0.527 239 T N 0.090 114.690 114.554 0.077 0.000 2.940 239 T HA 0.877 5.227 4.350 0.000 0.000 0.288 239 T C 0.053 174.772 174.700 0.032 0.000 1.033 239 T CA -0.017 62.096 62.100 0.023 0.000 1.033 239 T CB 1.732 70.576 68.868 -0.040 0.000 1.079 239 T HN 2.312 nan 8.240 nan 0.000 0.496 240 G N 0.838 109.646 108.800 0.013 0.000 2.350 240 G HA2 0.324 4.284 3.960 0.000 0.000 0.305 240 G HA3 0.324 4.284 3.960 0.000 0.000 0.305 240 G C -1.419 173.489 174.900 0.013 0.000 1.479 240 G CA -1.182 43.929 45.100 0.017 0.000 0.949 240 G HN 0.861 nan 8.290 nan 0.000 0.651 241 R N 0.304 120.810 120.500 0.011 0.000 2.438 241 R HA 0.484 4.824 4.340 0.000 0.000 0.287 241 R C 0.601 176.913 176.300 0.020 0.000 1.077 241 R CA -0.603 55.504 56.100 0.011 0.000 1.034 241 R CB 0.287 30.593 30.300 0.010 0.000 0.993 241 R HN 0.440 nan 8.270 nan 0.000 0.459 242 I N 3.981 124.576 120.570 0.042 0.000 2.496 242 I HA -0.022 4.148 4.170 0.000 0.000 0.285 242 I C 1.286 177.420 176.117 0.027 0.000 1.080 242 I CA 0.273 61.611 61.300 0.064 0.000 1.404 242 I CB 1.340 39.431 38.000 0.150 0.000 1.403 242 I HN 0.795 nan 8.210 nan 0.000 0.539 243 E N 5.482 125.670 120.200 -0.020 0.000 2.140 243 E HA 0.032 4.382 4.350 0.000 0.000 0.191 243 E C 0.010 176.611 176.600 0.002 0.000 0.973 243 E CA 0.604 56.992 56.400 -0.019 0.000 0.829 243 E CB 0.597 30.266 29.700 -0.051 0.000 0.781 243 E HN 0.638 nan 8.360 nan 0.000 0.466 244 R N -1.660 118.841 120.500 0.001 0.000 2.663 244 R HA 0.549 4.889 4.340 0.000 0.000 0.267 244 R C 0.227 176.611 176.300 0.140 0.000 1.038 244 R CA -0.406 55.723 56.100 0.049 0.000 0.886 244 R CB 1.135 31.447 30.300 0.020 0.000 1.249 244 R HN 0.113 nan 8.270 nan 0.000 0.463 245 G N 1.505 110.386 108.800 0.135 0.000 2.525 245 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 245 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 245 G C -1.334 173.669 174.900 0.172 0.000 1.238 245 G CA 0.275 45.473 45.100 0.165 0.000 0.926 245 G HN 0.852 nan 8.290 nan 0.000 0.574 246 K N -1.331 119.151 120.400 0.137 0.000 2.575 246 K HA 0.726 5.046 4.320 0.000 0.000 0.279 246 K C -0.712 175.719 176.600 -0.280 0.000 0.969 246 K CA -0.437 55.846 56.287 -0.008 0.000 0.868 246 K CB 2.101 34.590 32.500 -0.018 0.000 1.457 246 K HN 1.565 nan 8.250 nan 0.000 0.426 247 V N -1.439 118.255 119.914 -0.367 0.000 2.656 247 V HA 0.776 4.896 4.120 0.000 0.000 0.307 247 V C -1.035 174.916 176.094 -0.239 0.000 1.051 247 V CA -0.882 61.127 62.300 -0.485 0.000 0.893 247 V CB 1.296 32.715 31.823 -0.675 0.000 0.999 247 V HN 0.863 nan 8.190 nan 0.000 0.426 248 K N 2.262 122.543 120.400 -0.199 0.000 2.435 248 K HA 0.848 5.168 4.320 0.000 0.000 0.251 248 K C -0.620 175.913 176.600 -0.112 0.000 0.954 248 K CA -1.036 55.178 56.287 -0.121 0.000 0.820 248 K CB 2.161 34.608 32.500 -0.087 0.000 1.292 248 K HN 0.555 nan 8.250 nan 0.000 0.436 249 V N 0.477 120.344 119.914 -0.079 0.000 3.209 249 V HA 0.188 4.308 4.120 0.000 0.000 0.305 249 V C 1.487 177.548 176.094 -0.056 0.000 1.127 249 V CA 0.891 63.154 62.300 -0.063 0.000 1.235 249 V CB -0.176 31.620 31.823 -0.044 0.000 0.987 249 V HN 1.166 nan 8.190 nan 0.000 0.499 250 G N 1.491 110.264 108.800 -0.045 0.000 2.267 250 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 250 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 250 G C -0.084 174.791 174.900 -0.042 0.000 0.998 250 G CA 0.276 45.355 45.100 -0.036 0.000 0.620 250 G HN 0.825 nan 8.290 nan 0.000 0.529 251 D N 1.395 121.755 120.400 -0.066 0.000 2.417 251 D HA 0.427 5.067 4.640 0.000 0.000 0.250 251 D C 0.649 176.919 176.300 -0.050 0.000 1.166 251 D CA 0.336 54.289 54.000 -0.079 0.000 0.881 251 D CB 0.875 41.581 40.800 -0.156 0.000 1.164 251 D HN 0.641 nan 8.370 nan 0.000 0.467 252 E N 1.724 121.909 120.200 -0.024 0.000 2.249 252 E HA 0.451 4.801 4.350 0.000 0.000 0.280 252 E C -0.803 175.817 176.600 0.033 0.000 1.016 252 E CA -0.783 55.619 56.400 0.003 0.000 0.830 252 E CB 0.963 30.667 29.700 0.006 0.000 1.081 252 E HN 0.232 nan 8.360 nan 0.000 0.395 253 V N 0.276 120.226 119.914 0.059 0.000 3.160 253 V HA 0.585 4.705 4.120 0.000 0.000 0.310 253 V C -0.784 175.357 176.094 0.078 0.000 1.181 253 V CA -1.089 61.279 62.300 0.114 0.000 1.047 253 V CB 1.758 33.712 31.823 0.218 0.000 1.068 253 V HN 0.781 nan 8.190 nan 0.000 0.441 254 E N 1.185 121.428 120.200 0.073 0.000 2.191 254 E HA 0.616 4.966 4.350 0.000 0.000 0.274 254 E C -1.116 175.495 176.600 0.019 0.000 0.948 254 E CA -0.731 55.688 56.400 0.031 0.000 0.802 254 E CB 2.418 32.124 29.700 0.011 0.000 1.137 254 E HN 0.647 nan 8.360 nan 0.000 0.397 255 I N 2.824 123.397 120.570 0.006 0.000 2.307 255 I HA 0.254 4.424 4.170 0.000 0.000 0.289 255 I C -0.509 175.591 176.117 -0.027 0.000 1.021 255 I CA -0.765 60.531 61.300 -0.005 0.000 1.224 255 I CB 0.709 38.709 38.000 -0.000 0.000 1.376 255 I HN 0.113 nan 8.210 nan 0.000 0.470 256 V N 5.394 125.281 119.914 -0.045 0.000 2.459 256 V HA 0.907 5.027 4.120 0.000 0.000 0.295 256 V C 0.544 176.591 176.094 -0.079 0.000 1.029 256 V CA -0.209 62.050 62.300 -0.068 0.000 0.874 256 V CB 1.206 32.981 31.823 -0.080 0.000 0.985 256 V HN 1.098 nan 8.190 nan 0.000 0.438 257 G N 2.889 111.636 108.800 -0.089 0.000 2.555 257 G HA2 0.056 4.016 3.960 0.000 0.000 0.686 257 G HA3 0.056 4.016 3.960 0.000 0.000 0.686 257 G C -0.126 174.731 174.900 -0.071 0.000 1.275 257 G CA -0.452 44.590 45.100 -0.097 0.000 0.871 257 G HN 1.211 nan 8.290 nan 0.000 0.603 258 L N -2.018 119.163 121.223 -0.070 0.000 4.373 258 L HA -0.320 4.020 4.340 0.000 0.000 0.371 258 L C 2.073 178.920 176.870 -0.038 0.000 1.222 258 L CA 2.416 57.229 54.840 -0.045 0.000 2.643 258 L CB -1.883 40.157 42.059 -0.031 0.000 1.094 258 L HN 2.404 nan 8.230 nan 0.000 0.692 259 A N 0.990 123.787 122.820 -0.039 0.000 2.346 259 A HA 0.426 4.746 4.320 0.000 0.000 0.252 259 A C -0.736 176.824 177.584 -0.040 0.000 1.089 259 A CA -0.080 51.937 52.037 -0.033 0.000 0.797 259 A CB -0.152 18.830 19.000 -0.029 0.000 1.047 259 A HN 0.327 nan 8.150 nan 0.000 0.494 260 P HA -0.003 nan 4.420 nan 0.000 0.226 260 P C 0.132 177.409 177.300 -0.040 0.000 1.153 260 P CA 1.127 64.207 63.100 -0.034 0.000 0.777 260 P CB 0.392 32.077 31.700 -0.025 0.000 0.794 261 E N -1.874 118.303 120.200 -0.039 0.000 2.407 261 E HA 0.273 4.623 4.350 0.000 0.000 0.279 261 E C -0.963 175.613 176.600 -0.041 0.000 1.012 261 E CA -0.590 55.785 56.400 -0.041 0.000 0.800 261 E CB 1.819 31.501 29.700 -0.031 0.000 1.276 261 E HN -0.297 nan 8.360 nan 0.000 0.452 262 T N 1.834 116.361 114.554 -0.044 0.000 2.832 262 T HA 0.344 4.694 4.350 0.000 0.000 0.296 262 T C -0.089 174.597 174.700 -0.024 0.000 0.968 262 T CA -0.104 61.973 62.100 -0.039 0.000 1.107 262 T CB 0.626 69.468 68.868 -0.043 0.000 0.916 262 T HN 0.211 nan 8.240 nan 0.000 0.517 263 R N 1.733 122.223 120.500 -0.017 0.000 2.732 263 R HA 0.525 4.865 4.340 0.000 0.000 0.278 263 R C -0.376 175.925 176.300 0.001 0.000 0.976 263 R CA -0.798 55.298 56.100 -0.007 0.000 0.963 263 R CB 1.293 31.591 30.300 -0.004 0.000 1.150 263 R HN 0.475 nan 8.270 nan 0.000 0.478 264 K N 0.675 121.078 120.400 0.005 0.000 2.203 264 K HA 0.453 4.773 4.320 0.000 0.000 0.251 264 K C -0.840 175.769 176.600 0.014 0.000 0.944 264 K CA -0.400 55.895 56.287 0.012 0.000 0.829 264 K CB 1.944 34.450 32.500 0.009 0.000 1.125 264 K HN 0.788 nan 8.250 nan 0.000 0.430 265 T N -2.450 112.116 114.554 0.020 0.000 2.626 265 T HA 0.491 4.841 4.350 0.000 0.000 0.299 265 T C -1.128 173.582 174.700 0.016 0.000 1.181 265 T CA -0.788 61.323 62.100 0.018 0.000 1.053 265 T CB 0.990 69.871 68.868 0.022 0.000 1.566 265 T HN 0.183 nan 8.240 nan 0.000 0.486 266 V N 1.161 121.081 119.914 0.010 0.000 2.638 266 V HA 0.505 4.625 4.120 0.000 0.000 0.306 266 V C -0.155 175.937 176.094 -0.003 0.000 1.052 266 V CA -0.931 61.370 62.300 0.000 0.000 0.885 266 V CB 1.976 33.796 31.823 -0.005 0.000 0.999 266 V HN 0.905 nan 8.190 nan 0.000 0.424 267 V N 4.215 124.118 119.914 -0.018 0.000 2.529 267 V HA 0.138 4.258 4.120 0.000 0.000 0.292 267 V C 1.350 177.429 176.094 -0.024 0.000 1.028 267 V CA 0.970 63.256 62.300 -0.024 0.000 1.074 267 V CB 0.959 32.747 31.823 -0.058 0.000 0.958 267 V HN 1.119 nan 8.190 nan 0.000 0.481 268 T N 0.163 114.708 114.554 -0.014 0.000 3.084 268 T HA 0.508 4.858 4.350 0.000 0.000 0.270 268 T C 0.456 175.147 174.700 -0.015 0.000 1.008 268 T CA 0.274 62.366 62.100 -0.013 0.000 0.900 268 T CB 0.339 69.203 68.868 -0.005 0.000 1.084 268 T HN 1.183 nan 8.240 nan 0.000 0.538 269 G N 0.568 109.357 108.800 -0.019 0.000 2.405 269 G HA2 0.484 4.444 3.960 0.000 0.000 0.312 269 G HA3 0.484 4.444 3.960 0.000 0.000 0.312 269 G C -1.090 173.796 174.900 -0.023 0.000 1.579 269 G CA -0.572 44.516 45.100 -0.019 0.000 0.933 269 G HN 0.226 nan 8.290 nan 0.000 0.628 270 V N 0.899 120.794 119.914 -0.031 0.000 3.503 270 V HA 0.947 5.067 4.120 0.000 0.000 0.294 270 V C 0.441 176.515 176.094 -0.033 0.000 1.102 270 V CA -0.505 61.774 62.300 -0.035 0.000 0.979 270 V CB 1.798 33.594 31.823 -0.046 0.000 1.240 270 V HN 1.055 nan 8.190 nan 0.000 0.444 271 E N 0.234 120.409 120.200 -0.042 0.000 2.790 271 E HA 0.443 4.793 4.350 0.000 0.000 0.298 271 E C -1.525 175.034 176.600 -0.069 0.000 1.166 271 E CA -0.406 55.968 56.400 -0.044 0.000 0.924 271 E CB 0.972 30.647 29.700 -0.042 0.000 1.144 271 E HN 0.713 nan 8.360 nan 0.000 0.455 272 M N 3.242 122.799 119.600 -0.072 0.000 2.605 272 M HA 0.327 4.807 4.480 0.000 0.000 0.281 272 M C -1.197 175.069 176.300 -0.057 0.000 1.166 272 M CA -0.199 55.013 55.300 -0.147 0.000 0.875 272 M CB 1.423 33.879 32.600 -0.241 0.000 1.732 272 M HN 0.878 nan 8.290 nan 0.000 0.504 273 H N 3.052 122.106 119.070 -0.026 0.000 2.731 273 H HA -0.244 4.312 4.556 0.000 0.000 0.305 273 H C 0.509 175.822 175.328 -0.024 0.000 1.132 273 H CA 1.368 57.402 56.048 -0.024 0.000 1.148 273 H CB -1.009 28.742 29.762 -0.018 0.000 1.379 273 H HN 0.831 nan 8.280 nan 0.000 0.398 274 R N -2.806 117.728 120.500 0.056 0.000 1.633 274 R HA -0.204 4.136 4.340 0.000 0.000 0.095 274 R C 0.293 176.603 176.300 0.017 0.000 0.926 274 R CA 1.900 58.013 56.100 0.022 0.000 1.938 274 R CB -1.221 29.094 30.300 0.025 0.000 0.482 274 R HN 0.327 nan 8.270 nan 0.000 0.704 275 K N 2.749 123.171 120.400 0.036 0.000 2.234 275 K HA 0.195 4.515 4.320 0.000 0.000 0.251 275 K C 0.630 177.236 176.600 0.010 0.000 1.011 275 K CA 0.474 56.776 56.287 0.024 0.000 0.889 275 K CB 0.207 32.729 32.500 0.037 0.000 1.011 275 K HN 0.110 nan 8.250 nan 0.000 0.505 276 T N 0.150 114.706 114.554 0.003 0.000 3.092 276 T HA 0.302 4.652 4.350 0.000 0.000 0.374 276 T C -0.191 174.505 174.700 -0.007 0.000 1.190 276 T CA -0.354 61.742 62.100 -0.006 0.000 1.021 276 T CB 0.093 68.957 68.868 -0.006 0.000 1.556 276 T HN 0.426 nan 8.240 nan 0.000 0.540 277 L N 0.228 121.443 121.223 -0.014 0.000 3.546 277 L HA 0.220 4.560 4.340 0.000 0.000 0.258 277 L C -0.002 176.854 176.870 -0.024 0.000 0.984 277 L CA -0.249 54.581 54.840 -0.017 0.000 1.078 277 L CB 1.397 43.440 42.059 -0.027 0.000 1.801 277 L HN 0.573 nan 8.230 nan 0.000 0.497 278 Q N 1.407 121.194 119.800 -0.022 0.000 2.137 278 Q HA 0.221 4.562 4.340 0.000 0.000 0.198 278 Q C -0.146 175.830 176.000 -0.040 0.000 0.960 278 Q CA 1.280 57.067 55.803 -0.028 0.000 0.847 278 Q CB 0.398 29.123 28.738 -0.022 0.000 0.915 278 Q HN 0.577 nan 8.270 nan 0.000 0.448 279 E N -0.853 119.323 120.200 -0.040 0.000 2.331 279 E HA 0.528 4.878 4.350 0.000 0.000 0.275 279 E C -1.286 175.284 176.600 -0.050 0.000 0.895 279 E CA -0.735 55.632 56.400 -0.054 0.000 0.753 279 E CB 1.743 31.415 29.700 -0.047 0.000 1.216 279 E HN 0.222 nan 8.360 nan 0.000 0.434 280 G N 3.705 112.463 108.800 -0.069 0.000 2.335 280 G HA2 0.554 4.514 3.960 0.000 0.000 0.316 280 G HA3 0.554 4.514 3.960 0.000 0.000 0.316 280 G C -0.613 174.274 174.900 -0.021 0.000 1.129 280 G CA -0.286 44.788 45.100 -0.044 0.000 0.899 280 G HN 0.382 nan 8.290 nan 0.000 0.448 281 I N 1.345 121.920 120.570 0.009 0.000 2.740 281 I HA 0.491 4.661 4.170 0.000 0.000 0.303 281 I C 0.857 177.008 176.117 0.056 0.000 1.044 281 I CA -1.082 60.237 61.300 0.033 0.000 1.064 281 I CB 2.146 40.156 38.000 0.016 0.000 1.249 281 I HN 0.605 nan 8.210 nan 0.000 0.433 282 A N 3.528 126.393 122.820 0.075 0.000 2.591 282 A HA 0.331 4.651 4.320 0.000 0.000 0.244 282 A C 1.108 178.716 177.584 0.041 0.000 1.031 282 A CA 1.239 53.316 52.037 0.068 0.000 0.767 282 A CB -0.541 18.495 19.000 0.061 0.000 0.942 282 A HN 1.376 nan 8.150 nan 0.000 0.514 283 G N 2.065 110.885 108.800 0.034 0.000 2.313 283 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 283 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 283 G C -0.060 174.847 174.900 0.012 0.000 1.023 283 G CA 0.205 45.318 45.100 0.020 0.000 0.626 283 G HN 0.825 nan 8.290 nan 0.000 0.503 284 D N 1.997 122.405 120.400 0.013 0.000 2.383 284 D HA 0.281 4.921 4.640 0.000 0.000 0.252 284 D C 0.185 176.473 176.300 -0.019 0.000 1.166 284 D CA 0.049 54.042 54.000 -0.012 0.000 0.879 284 D CB 0.334 41.126 40.800 -0.013 0.000 1.164 284 D HN 0.398 nan 8.370 nan 0.000 0.462 285 N N 2.280 120.946 118.700 -0.056 0.000 2.602 285 N HA 0.133 4.873 4.740 0.000 0.000 0.238 285 N C 0.386 175.844 175.510 -0.087 0.000 1.084 285 N CA -0.278 52.739 53.050 -0.055 0.000 0.952 285 N CB 1.235 39.688 38.487 -0.057 0.000 1.244 285 N HN 0.230 nan 8.380 nan 0.000 0.512 286 V N -0.366 119.518 119.914 -0.049 0.000 3.602 286 V HA 0.923 5.043 4.120 0.000 0.000 0.285 286 V C 0.600 176.665 176.094 -0.049 0.000 1.187 286 V CA -0.729 61.536 62.300 -0.059 0.000 0.940 286 V CB 1.095 32.902 31.823 -0.026 0.000 1.250 286 V HN 0.418 nan 8.190 nan 0.000 0.455 287 G N 0.308 109.082 108.800 -0.043 0.000 2.739 287 G HA2 0.635 4.595 3.960 0.000 0.000 0.292 287 G HA3 0.635 4.595 3.960 0.000 0.000 0.292 287 G C -1.486 173.407 174.900 -0.013 0.000 1.444 287 G CA -0.698 44.379 45.100 -0.038 0.000 1.144 287 G HN 0.748 nan 8.290 nan 0.000 0.550 288 L N 1.675 122.907 121.223 0.015 0.000 2.342 288 L HA 0.583 4.923 4.340 0.000 0.000 0.271 288 L C -0.588 176.297 176.870 0.026 0.000 1.008 288 L CA -1.072 53.779 54.840 0.019 0.000 0.818 288 L CB 2.374 44.457 42.059 0.040 0.000 1.296 288 L HN 0.292 nan 8.230 nan 0.000 0.427 289 L N 3.424 124.655 121.223 0.015 0.000 2.255 289 L HA 0.397 4.737 4.340 0.000 0.000 0.289 289 L C -0.372 176.510 176.870 0.020 0.000 1.046 289 L CA 0.105 54.957 54.840 0.019 0.000 0.816 289 L CB 0.948 43.013 42.059 0.010 0.000 1.197 289 L HN 0.363 nan 8.230 nan 0.000 0.427 290 L N 4.094 125.335 121.223 0.030 0.000 2.312 290 L HA 0.502 4.842 4.340 0.000 0.000 0.281 290 L C 0.341 177.224 176.870 0.021 0.000 1.070 290 L CA -0.454 54.403 54.840 0.028 0.000 0.805 290 L CB 0.975 43.056 42.059 0.036 0.000 1.174 290 L HN 0.516 nan 8.230 nan 0.000 0.434 291 R N 2.248 122.758 120.500 0.015 0.000 2.198 291 R HA 0.465 4.805 4.340 0.000 0.000 0.339 291 R C 0.493 176.799 176.300 0.011 0.000 1.020 291 R CA 0.379 56.486 56.100 0.011 0.000 0.864 291 R CB 0.754 31.057 30.300 0.006 0.000 1.105 291 R HN 0.880 nan 8.270 nan 0.000 0.463 292 G N 2.394 111.200 108.800 0.010 0.000 2.204 292 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 292 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 292 G C -0.670 174.236 174.900 0.009 0.000 1.062 292 G CA -0.020 45.085 45.100 0.008 0.000 0.798 292 G HN 0.498 nan 8.290 nan 0.000 0.496 293 V N 1.414 121.335 119.914 0.012 0.000 2.483 293 V HA 0.680 4.800 4.120 0.000 0.000 0.297 293 V C 0.971 177.072 176.094 0.012 0.000 1.027 293 V CA -0.217 62.091 62.300 0.012 0.000 0.855 293 V CB 1.680 33.513 31.823 0.017 0.000 0.995 293 V HN 1.077 nan 8.190 nan 0.000 0.424 294 S N 5.206 120.910 115.700 0.007 0.000 2.580 294 S HA 0.151 4.621 4.470 0.000 0.000 0.266 294 S C 1.057 175.660 174.600 0.004 0.000 1.354 294 S CA -0.099 58.103 58.200 0.004 0.000 1.008 294 S CB 0.557 63.757 63.200 -0.001 0.000 0.898 294 S HN 0.736 nan 8.310 nan 0.000 0.555 295 R N -0.050 120.449 120.500 -0.001 0.000 2.357 295 R HA -0.014 4.326 4.340 0.000 0.000 0.202 295 R C 1.078 177.371 176.300 -0.012 0.000 1.047 295 R CA 1.050 57.145 56.100 -0.007 0.000 1.034 295 R CB -0.120 30.168 30.300 -0.021 0.000 0.875 295 R HN 0.794 nan 8.270 nan 0.000 0.473 296 E N -0.135 120.060 120.200 -0.009 0.000 2.162 296 E HA -0.038 4.312 4.350 0.000 0.000 0.193 296 E C 1.147 177.743 176.600 -0.006 0.000 0.953 296 E CA 0.622 57.016 56.400 -0.010 0.000 0.849 296 E CB 0.271 29.965 29.700 -0.010 0.000 0.810 296 E HN 0.291 nan 8.360 nan 0.000 0.470 297 E N -0.023 120.175 120.200 -0.003 0.000 2.396 297 E HA -0.071 4.279 4.350 0.000 0.000 0.200 297 E C -0.421 176.179 176.600 0.001 0.000 1.023 297 E CA 0.424 56.823 56.400 -0.002 0.000 0.857 297 E CB 0.289 29.989 29.700 0.000 0.000 0.775 297 E HN -0.046 nan 8.360 nan 0.000 0.525 298 V N 1.308 121.225 119.914 0.005 0.000 2.686 298 V HA 0.244 4.364 4.120 0.000 0.000 0.306 298 V C -0.550 175.550 176.094 0.010 0.000 1.065 298 V CA -0.820 61.486 62.300 0.010 0.000 0.894 298 V CB 1.966 33.803 31.823 0.023 0.000 1.004 298 V HN 0.146 nan 8.190 nan 0.000 0.424 299 E N 3.765 123.970 120.200 0.009 0.000 2.413 299 E HA 0.548 4.899 4.350 0.000 0.000 0.277 299 E C -0.607 176.004 176.600 0.017 0.000 0.958 299 E CA -1.212 55.194 56.400 0.011 0.000 0.779 299 E CB 2.262 31.963 29.700 0.002 0.000 1.278 299 E HN 0.544 nan 8.360 nan 0.000 0.456 300 R N 0.185 120.701 120.500 0.027 0.000 2.566 300 R HA 0.127 4.467 4.340 0.000 0.000 0.273 300 R C 0.887 177.199 176.300 0.020 0.000 0.981 300 R CA 2.110 58.230 56.100 0.035 0.000 1.091 300 R CB -0.269 30.060 30.300 0.048 0.000 0.924 300 R HN 0.939 nan 8.270 nan 0.000 0.411 301 G N 2.049 110.855 108.800 0.009 0.000 2.284 301 G HA2 -0.298 3.662 3.960 0.000 0.000 0.230 301 G HA3 -0.298 3.662 3.960 0.000 0.000 0.230 301 G C -0.093 174.789 174.900 -0.030 0.000 1.021 301 G CA 0.306 45.399 45.100 -0.012 0.000 0.619 301 G HN 0.647 nan 8.290 nan 0.000 0.510 302 Q N 0.220 120.006 119.800 -0.025 0.000 2.407 302 Q HA 0.619 4.959 4.340 0.000 0.000 0.214 302 Q C 0.386 176.358 176.000 -0.048 0.000 1.043 302 Q CA -0.012 55.767 55.803 -0.041 0.000 0.983 302 Q CB 1.902 30.621 28.738 -0.032 0.000 1.211 302 Q HN 1.027 nan 8.270 nan 0.000 0.564 303 V N -2.110 117.766 119.914 -0.064 0.000 2.914 303 V HA 0.647 4.767 4.120 0.000 0.000 0.314 303 V C -0.984 175.062 176.094 -0.079 0.000 1.084 303 V CA -1.113 61.137 62.300 -0.084 0.000 0.963 303 V CB 1.459 33.214 31.823 -0.114 0.000 1.025 303 V HN 0.586 nan 8.190 nan 0.000 0.432 304 L N 3.115 124.274 121.223 -0.106 0.000 2.317 304 L HA 0.981 5.322 4.340 0.000 0.000 0.281 304 L C 0.189 176.926 176.870 -0.221 0.000 1.024 304 L CA -0.409 54.395 54.840 -0.060 0.000 0.810 304 L CB 1.613 43.708 42.059 0.058 0.000 1.240 304 L HN 1.117 nan 8.230 nan 0.000 0.427 305 A N 2.395 125.157 122.820 -0.095 0.000 2.609 305 A HA 0.523 4.843 4.320 0.000 0.000 0.291 305 A C -1.063 176.599 177.584 0.129 0.000 1.096 305 A CA -0.859 51.079 52.037 -0.165 0.000 0.684 305 A CB 1.494 20.384 19.000 -0.183 0.000 1.282 305 A HN 0.675 nan 8.150 nan 0.000 0.412 306 K N 1.294 121.836 120.400 0.237 0.000 2.504 306 K HA 0.172 4.492 4.320 0.000 0.000 0.278 306 K C -2.408 174.252 176.600 0.100 0.000 1.025 306 K CA -0.178 56.239 56.287 0.217 0.000 1.093 306 K CB -0.090 32.516 32.500 0.176 0.000 0.873 306 K HN 0.283 nan 8.250 nan 0.000 0.483 307 P HA -0.017 nan 4.420 nan 0.000 0.264 307 P C 0.465 177.785 177.300 0.032 0.000 1.183 307 P CA 1.313 64.441 63.100 0.047 0.000 0.763 307 P CB 0.655 32.379 31.700 0.040 0.000 0.807 308 G N 2.594 111.405 108.800 0.017 0.000 2.175 308 G HA2 -0.336 3.624 3.960 0.000 0.000 0.265 308 G HA3 -0.336 3.624 3.960 0.000 0.000 0.265 308 G C 1.196 176.104 174.900 0.013 0.000 0.979 308 G CA 0.772 45.879 45.100 0.012 0.000 0.663 308 G HN 0.621 nan 8.290 nan 0.000 0.533 309 S N -1.122 114.586 115.700 0.014 0.000 2.489 309 S HA 0.510 4.980 4.470 0.000 0.000 0.228 309 S C 0.862 175.463 174.600 0.001 0.000 0.995 309 S CA 1.055 59.262 58.200 0.011 0.000 0.934 309 S CB 0.400 63.610 63.200 0.016 0.000 0.771 309 S HN 1.413 nan 8.310 nan 0.000 0.522 310 I N 0.499 121.063 120.570 -0.009 0.000 2.918 310 I HA 0.444 4.614 4.170 0.000 0.000 0.301 310 I C -1.598 174.505 176.117 -0.022 0.000 1.312 310 I CA -0.408 60.886 61.300 -0.010 0.000 1.007 310 I CB 2.077 40.055 38.000 -0.036 0.000 1.281 310 I HN 0.091 nan 8.210 nan 0.000 0.440 311 T N 5.638 120.193 114.554 0.002 0.000 2.924 311 T HA 0.628 4.978 4.350 0.000 0.000 0.291 311 T C -2.863 171.693 174.700 -0.239 0.000 1.045 311 T CA -1.385 60.653 62.100 -0.102 0.000 1.015 311 T CB 1.820 70.680 68.868 -0.014 0.000 1.103 311 T HN 0.379 nan 8.240 nan 0.000 0.496 312 P HA 0.647 nan 4.420 nan 0.000 0.287 312 P C -1.310 175.537 177.300 -0.755 0.000 1.270 312 P CA -0.412 62.442 63.100 -0.410 0.000 0.844 312 P CB 1.231 32.768 31.700 -0.273 0.000 1.068 313 H N -1.066 117.933 119.070 -0.118 0.000 2.902 313 H HA 0.425 4.981 4.556 0.000 0.000 0.297 313 H C 0.456 175.731 175.328 -0.089 0.000 1.406 313 H CA -0.332 55.665 56.048 -0.086 0.000 1.134 313 H CB 1.528 31.243 29.762 -0.078 0.000 1.833 313 H HN 0.388 nan 8.280 nan 0.000 0.527 314 T N -2.808 111.817 114.554 0.120 0.000 3.051 314 T HA 0.297 4.647 4.350 0.000 0.000 0.254 314 T C -0.015 174.757 174.700 0.121 0.000 0.916 314 T CA -0.309 61.834 62.100 0.072 0.000 0.894 314 T CB 0.417 69.301 68.868 0.026 0.000 1.251 314 T HN 0.248 nan 8.240 nan 0.000 0.517 315 K N 1.784 122.259 120.400 0.125 0.000 2.235 315 K HA 0.686 5.006 4.320 0.000 0.000 0.266 315 K C -1.249 175.452 176.600 0.168 0.000 0.980 315 K CA -0.907 55.424 56.287 0.072 0.000 0.849 315 K CB 1.357 33.871 32.500 0.024 0.000 1.098 315 K HN 0.450 nan 8.250 nan 0.000 0.445 316 F N -1.037 118.884 119.950 -0.049 0.000 2.711 316 F HA 0.494 5.021 4.527 0.000 0.000 0.313 316 F C -1.064 174.765 175.800 0.048 0.000 1.141 316 F CA -1.205 56.781 58.000 -0.023 0.000 0.941 316 F CB 1.386 40.364 39.000 -0.036 0.000 1.349 316 F HN 0.382 nan 8.300 nan 0.000 0.464 317 E N 1.416 121.761 120.200 0.241 0.000 2.207 317 E HA 0.780 5.130 4.350 0.000 0.000 0.270 317 E C -1.657 175.155 176.600 0.354 0.000 0.927 317 E CA -1.145 55.355 56.400 0.168 0.000 0.799 317 E CB 2.011 31.787 29.700 0.127 0.000 1.172 317 E HN 1.101 nan 8.360 nan 0.000 0.404 318 A N 2.482 125.472 122.820 0.283 0.000 2.515 318 A HA 0.469 4.789 4.320 0.000 0.000 0.298 318 A C -1.142 176.472 177.584 0.051 0.000 1.059 318 A CA -0.641 51.596 52.037 0.333 0.000 0.698 318 A CB 2.075 21.519 19.000 0.739 0.000 1.289 318 A HN 0.427 nan 8.150 nan 0.000 0.404 319 S N 0.625 116.350 115.700 0.042 0.000 2.457 319 S HA 0.678 5.148 4.470 0.000 0.000 0.289 319 S C -0.596 173.959 174.600 -0.075 0.000 1.163 319 S CA -0.321 57.852 58.200 -0.046 0.000 1.078 319 S CB 0.194 63.389 63.200 -0.008 0.000 0.987 319 S HN 1.005 nan 8.310 nan 0.000 0.482 320 V N 4.742 124.584 119.914 -0.121 0.000 3.130 320 V HA 0.592 4.712 4.120 0.000 0.000 0.310 320 V C -1.439 174.685 176.094 0.050 0.000 1.158 320 V CA -0.913 61.351 62.300 -0.060 0.000 1.029 320 V CB 2.023 33.782 31.823 -0.106 0.000 1.057 320 V HN 0.846 nan 8.190 nan 0.000 0.436 321 Y N 2.933 123.204 120.300 -0.049 0.000 2.373 321 Y HA 0.732 5.282 4.550 0.000 0.000 0.336 321 Y C -1.230 174.680 175.900 0.016 0.000 0.979 321 Y CA -1.236 56.846 58.100 -0.030 0.000 1.080 321 Y CB 1.502 39.928 38.460 -0.057 0.000 1.190 321 Y HN 0.440 nan 8.280 nan 0.000 0.446 322 I N 7.106 127.222 120.570 -0.758 0.000 2.339 322 I HA 0.214 4.384 4.170 0.000 0.000 0.290 322 I C -0.045 175.588 176.117 -0.806 0.000 0.994 322 I CA -0.982 59.997 61.300 -0.535 0.000 1.191 322 I CB 1.023 38.897 38.000 -0.210 0.000 1.343 322 I HN 0.609 nan 8.210 nan 0.000 0.458 323 L N 5.503 126.444 121.223 -0.470 0.000 2.492 323 L HA 0.067 4.407 4.340 0.000 0.000 0.280 323 L C 1.024 177.784 176.870 -0.184 0.000 1.240 323 L CA 0.394 55.073 54.840 -0.269 0.000 0.831 323 L CB 0.187 42.207 42.059 -0.065 0.000 1.100 323 L HN 0.589 nan 8.230 nan 0.000 0.505 324 K N 1.145 121.502 120.400 -0.071 0.000 2.102 324 K HA 0.060 4.380 4.320 0.000 0.000 0.244 324 K C 0.806 177.401 176.600 -0.008 0.000 1.021 324 K CA -0.453 55.814 56.287 -0.033 0.000 0.913 324 K CB 1.099 33.608 32.500 0.015 0.000 1.062 324 K HN 0.391 nan 8.250 nan 0.000 0.485 325 K N 1.344 121.748 120.400 0.007 0.000 2.025 325 K HA -0.197 4.123 4.320 0.000 0.000 0.207 325 K C 1.761 178.372 176.600 0.019 0.000 1.049 325 K CA 1.726 58.031 56.287 0.029 0.000 0.933 325 K CB 0.019 32.550 32.500 0.051 0.000 0.714 325 K HN 0.589 nan 8.250 nan 0.000 0.438 326 E N 0.684 120.893 120.200 0.015 0.000 2.219 326 E HA -0.226 4.124 4.350 0.000 0.000 0.198 326 E C 0.604 177.213 176.600 0.015 0.000 0.998 326 E CA 1.498 57.905 56.400 0.013 0.000 0.818 326 E CB 0.060 29.768 29.700 0.013 0.000 0.741 326 E HN 0.552 nan 8.360 nan 0.000 0.477 327 E N -1.192 119.021 120.200 0.022 0.000 2.437 327 E HA 0.156 4.506 4.350 0.000 0.000 0.189 327 E C 0.802 177.413 176.600 0.019 0.000 1.054 327 E CA 0.316 56.732 56.400 0.027 0.000 0.874 327 E CB 0.670 30.403 29.700 0.055 0.000 1.011 327 E HN 0.370 nan 8.360 nan 0.000 0.474 328 G N 1.083 109.890 108.800 0.013 0.000 2.132 328 G HA2 -0.223 3.737 3.960 0.000 0.000 0.228 328 G HA3 -0.223 3.737 3.960 0.000 0.000 0.228 328 G C 0.416 175.324 174.900 0.013 0.000 1.000 328 G CA -0.256 44.849 45.100 0.008 0.000 0.693 328 G HN 0.507 nan 8.290 nan 0.000 0.515 329 G N -0.830 107.979 108.800 0.016 0.000 2.736 329 G HA2 0.672 4.632 3.960 0.000 0.000 0.229 329 G HA3 0.672 4.632 3.960 0.000 0.000 0.229 329 G C 0.504 175.437 174.900 0.055 0.000 1.380 329 G CA -0.653 44.456 45.100 0.016 0.000 1.040 329 G HN 0.514 nan 8.290 nan 0.000 0.568 330 R N -0.640 119.890 120.500 0.049 0.000 2.971 330 R HA 0.126 4.466 4.340 0.000 0.000 0.278 330 R C 0.790 177.152 176.300 0.105 0.000 1.022 330 R CA 0.440 56.590 56.100 0.083 0.000 1.187 330 R CB 0.052 30.346 30.300 -0.010 0.000 1.126 330 R HN 0.833 nan 8.270 nan 0.000 0.510 331 H N -2.283 116.773 119.070 -0.024 0.000 3.398 331 H HA 0.163 4.719 4.556 0.000 0.000 0.260 331 H C -0.202 175.106 175.328 -0.033 0.000 1.189 331 H CA 0.002 56.034 56.048 -0.026 0.000 1.145 331 H CB 0.542 30.294 29.762 -0.015 0.000 1.599 331 H HN 0.572 nan 8.280 nan 0.000 0.615 332 T N -1.917 112.378 114.554 -0.432 0.000 2.865 332 T HA 0.648 4.998 4.350 0.000 0.000 0.294 332 T C 0.498 175.046 174.700 -0.254 0.000 1.119 332 T CA -0.395 61.517 62.100 -0.314 0.000 1.007 332 T CB 2.434 71.094 68.868 -0.347 0.000 1.225 332 T HN 0.282 nan 8.240 nan 0.000 0.515 333 G N -0.194 108.444 108.800 -0.271 0.000 2.531 333 G HA2 0.756 4.716 3.960 0.000 0.000 0.281 333 G HA3 0.756 4.716 3.960 0.000 0.000 0.281 333 G C -1.019 173.651 174.900 -0.383 0.000 1.382 333 G CA -1.027 43.850 45.100 -0.371 0.000 1.045 333 G HN 1.029 nan 8.290 nan 0.000 0.533 334 F N -3.096 116.486 119.950 -0.613 0.000 2.711 334 F HA 0.813 5.340 4.527 0.000 0.000 0.313 334 F C -1.562 173.828 175.800 -0.684 0.000 1.141 334 F CA -2.077 55.537 58.000 -0.644 0.000 0.941 334 F CB 1.106 39.752 39.000 -0.590 0.000 1.349 334 F HN 0.363 nan 8.300 nan 0.000 0.464 335 F N -0.738 119.359 119.950 0.245 0.000 2.671 335 F HA 0.653 5.180 4.527 0.000 0.000 0.373 335 F C 0.603 176.556 175.800 0.254 0.000 1.122 335 F CA -1.407 56.678 58.000 0.140 0.000 1.082 335 F CB 1.047 40.094 39.000 0.078 0.000 1.399 335 F HN 0.524 nan 8.300 nan 0.000 0.509 336 T N 0.464 115.237 114.554 0.365 0.000 2.940 336 T HA 0.392 4.743 4.350 0.000 0.000 0.309 336 T C 0.785 175.610 174.700 0.208 0.000 1.056 336 T CA 1.516 63.750 62.100 0.223 0.000 1.137 336 T CB 0.202 69.155 68.868 0.142 0.000 0.976 336 T HN 0.976 nan 8.240 nan 0.000 0.547 337 G N 2.702 111.584 108.800 0.136 0.000 2.238 337 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 337 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 337 G C 0.041 175.008 174.900 0.111 0.000 0.996 337 G CA -0.116 45.045 45.100 0.101 0.000 0.632 337 G HN 0.811 nan 8.290 nan 0.000 0.503 338 Y N 2.188 122.490 120.300 0.005 0.000 2.811 338 Y HA 0.425 4.975 4.550 0.000 0.000 0.334 338 Y C 0.972 176.762 175.900 -0.183 0.000 1.247 338 Y CA 0.610 58.609 58.100 -0.169 0.000 1.526 338 Y CB 0.346 38.490 38.460 -0.527 0.000 1.284 338 Y HN 0.267 nan 8.280 nan 0.000 0.586 339 R N 7.812 127.923 120.500 -0.649 0.000 2.638 339 R HA 0.282 4.622 4.340 0.000 0.000 0.261 339 R C -2.618 173.360 176.300 -0.536 0.000 1.515 339 R CA -1.603 54.229 56.100 -0.447 0.000 1.623 339 R CB 0.327 30.515 30.300 -0.186 0.000 1.347 339 R HN 0.505 nan 8.270 nan 0.000 0.705 340 P HA 0.086 nan 4.420 nan 0.000 0.323 340 P C -0.795 176.283 177.300 -0.370 0.000 1.319 340 P CA -0.159 62.543 63.100 -0.663 0.000 0.741 340 P CB 0.610 31.789 31.700 -0.868 0.000 1.545 341 Q N -1.283 118.316 119.800 -0.335 0.000 2.312 341 Q HA 0.472 4.812 4.340 0.000 0.000 0.263 341 Q C -1.082 174.763 176.000 -0.259 0.000 0.995 341 Q CA -0.380 55.345 55.803 -0.130 0.000 0.853 341 Q CB 1.030 29.737 28.738 -0.051 0.000 1.300 341 Q HN 0.325 nan 8.270 nan 0.000 0.448 342 F N 1.951 121.917 119.950 0.025 0.000 2.411 342 F HA 0.218 4.745 4.527 0.000 0.000 0.352 342 F C -0.168 175.627 175.800 -0.009 0.000 1.123 342 F CA -0.837 57.125 58.000 -0.062 0.000 1.044 342 F CB 0.772 39.709 39.000 -0.106 0.000 1.135 342 F HN 0.379 nan 8.300 nan 0.000 0.461 343 Y N 4.952 125.207 120.300 -0.075 0.000 2.518 343 Y HA 0.442 4.992 4.550 0.000 0.000 0.344 343 Y C -1.388 174.468 175.900 -0.074 0.000 0.982 343 Y CA -1.502 56.594 58.100 -0.007 0.000 1.234 343 Y CB -0.046 38.419 38.460 0.008 0.000 1.114 343 Y HN 0.386 nan 8.280 nan 0.000 0.515 344 F N 6.582 126.399 119.950 -0.221 0.000 2.361 344 F HA 0.442 4.969 4.527 0.000 0.000 0.364 344 F C 1.069 176.615 175.800 -0.424 0.000 1.120 344 F CA -0.485 57.385 58.000 -0.217 0.000 1.102 344 F CB 1.060 39.978 39.000 -0.137 0.000 1.183 344 F HN 0.663 nan 8.300 nan 0.000 0.476 345 R N 0.056 120.439 120.500 -0.194 0.000 1.368 345 R HA -0.306 4.034 4.340 0.000 0.000 0.041 345 R C 1.625 177.712 176.300 -0.354 0.000 0.958 345 R CA 2.593 58.591 56.100 -0.171 0.000 1.925 345 R CB -1.405 28.856 30.300 -0.066 0.000 0.221 345 R HN 0.722 nan 8.270 nan 0.000 0.717 346 T N -2.771 111.563 114.554 -0.365 0.000 2.975 346 T HA 0.256 4.607 4.350 0.000 0.000 0.261 346 T C 0.283 174.900 174.700 -0.138 0.000 0.984 346 T CA 0.662 62.650 62.100 -0.187 0.000 0.911 346 T CB 0.717 69.575 68.868 -0.017 0.000 1.127 346 T HN 0.598 nan 8.240 nan 0.000 0.514 347 T N -0.737 113.596 114.554 -0.369 0.000 2.821 347 T HA 0.557 4.907 4.350 0.000 0.000 0.306 347 T C -1.871 172.945 174.700 0.193 0.000 1.313 347 T CA -0.912 61.263 62.100 0.126 0.000 1.012 347 T CB 1.507 70.450 68.868 0.125 0.000 1.298 347 T HN -0.097 nan 8.240 nan 0.000 0.502 348 D N 0.345 120.988 120.400 0.405 0.000 2.372 348 D HA 0.548 5.188 4.640 0.000 0.000 0.243 348 D C -0.548 175.886 176.300 0.223 0.000 1.121 348 D CA 0.014 54.206 54.000 0.321 0.000 0.898 348 D CB 1.237 42.161 40.800 0.208 0.000 1.202 348 D HN 0.472 nan 8.370 nan 0.000 0.428 349 V N 1.975 122.044 119.914 0.259 0.000 2.655 349 V HA 0.165 4.285 4.120 0.000 0.000 0.301 349 V C 0.156 176.414 176.094 0.274 0.000 1.082 349 V CA -0.890 61.545 62.300 0.225 0.000 0.899 349 V CB 2.047 34.015 31.823 0.241 0.000 1.014 349 V HN 0.517 nan 8.190 nan 0.000 0.429 350 T N 3.240 117.899 114.554 0.175 0.000 2.903 350 T HA 0.533 4.883 4.350 0.000 0.000 0.314 350 T C 0.476 175.312 174.700 0.226 0.000 1.078 350 T CA 0.578 62.778 62.100 0.167 0.000 1.114 350 T CB 1.007 69.915 68.868 0.068 0.000 0.987 350 T HN 1.164 nan 8.240 nan 0.000 0.548 351 G N 0.139 109.112 108.800 0.289 0.000 2.720 351 G HA2 0.549 4.509 3.960 0.000 0.000 0.295 351 G HA3 0.549 4.509 3.960 0.000 0.000 0.295 351 G C -1.284 173.693 174.900 0.128 0.000 1.437 351 G CA -0.807 44.395 45.100 0.169 0.000 0.886 351 G HN 0.744 nan 8.290 nan 0.000 0.509 352 V N 0.031 119.933 119.914 -0.019 0.000 2.483 352 V HA 0.711 4.831 4.120 0.000 0.000 0.295 352 V C 0.337 176.364 176.094 -0.112 0.000 1.035 352 V CA -0.973 61.289 62.300 -0.063 0.000 0.896 352 V CB 1.280 33.067 31.823 -0.060 0.000 0.986 352 V HN 0.583 nan 8.190 nan 0.000 0.447 353 V N 4.210 124.042 119.914 -0.136 0.000 2.617 353 V HA 0.581 4.701 4.120 0.000 0.000 0.298 353 V C 0.176 176.182 176.094 -0.147 0.000 1.048 353 V CA -0.629 61.516 62.300 -0.258 0.000 0.964 353 V CB 1.614 33.181 31.823 -0.426 0.000 1.004 353 V HN 0.973 nan 8.190 nan 0.000 0.466 354 R N 3.772 124.183 120.500 -0.148 0.000 2.473 354 R HA 0.508 4.848 4.340 0.000 0.000 0.303 354 R C -1.238 175.101 176.300 0.066 0.000 1.002 354 R CA -0.650 55.441 56.100 -0.014 0.000 0.884 354 R CB 0.982 31.284 30.300 0.003 0.000 1.173 354 R HN 0.722 nan 8.270 nan 0.000 0.464 355 L N 5.968 127.258 121.223 0.111 0.000 2.456 355 L HA 0.292 4.632 4.340 0.000 0.000 0.272 355 L C -1.595 175.362 176.870 0.145 0.000 1.189 355 L CA -1.634 53.316 54.840 0.183 0.000 0.846 355 L CB 0.356 42.505 42.059 0.149 0.000 1.111 355 L HN 0.497 nan 8.230 nan 0.000 0.475 356 P HA 0.118 nan 4.420 nan 0.000 0.276 356 P C -1.339 176.010 177.300 0.083 0.000 1.244 356 P CA -0.702 62.464 63.100 0.110 0.000 0.801 356 P CB 0.571 32.340 31.700 0.114 0.000 1.006 357 Q N 0.260 120.099 119.800 0.065 0.000 2.286 357 Q HA 0.370 4.710 4.340 0.000 0.000 0.290 357 Q C 1.360 177.390 176.000 0.049 0.000 1.049 357 Q CA 1.404 57.238 55.803 0.051 0.000 0.923 357 Q CB -0.518 28.245 28.738 0.041 0.000 1.183 357 Q HN 0.871 nan 8.270 nan 0.000 0.383 358 G N 0.790 109.616 108.800 0.044 0.000 2.259 358 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 358 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 358 G C -0.111 174.811 174.900 0.037 0.000 1.001 358 G CA -0.131 44.992 45.100 0.038 0.000 0.627 358 G HN 0.515 nan 8.290 nan 0.000 0.501 359 V N 0.759 120.702 119.914 0.048 0.000 2.427 359 V HA 0.671 4.792 4.120 0.000 0.000 0.286 359 V C 0.850 176.974 176.094 0.050 0.000 1.034 359 V CA -0.003 62.321 62.300 0.041 0.000 0.893 359 V CB 1.583 33.438 31.823 0.053 0.000 0.982 359 V HN 0.353 nan 8.190 nan 0.000 0.452 360 E N 2.804 123.024 120.200 0.033 0.000 2.414 360 E HA 0.339 4.689 4.350 0.000 0.000 0.208 360 E C 0.098 176.753 176.600 0.091 0.000 0.820 360 E CA 0.100 56.552 56.400 0.086 0.000 1.143 360 E CB 1.268 31.025 29.700 0.094 0.000 1.150 360 E HN 0.717 nan 8.360 nan 0.000 0.540 361 M N 1.262 120.803 119.600 -0.098 0.000 2.371 361 M HA 0.323 4.803 4.480 0.000 0.000 0.287 361 M C -2.061 173.962 176.300 -0.463 0.000 1.149 361 M CA -0.577 54.487 55.300 -0.393 0.000 0.929 361 M CB 2.148 34.469 32.600 -0.465 0.000 1.683 361 M HN -0.277 nan 8.290 nan 0.000 0.470 362 V N 5.386 124.822 119.914 -0.795 0.000 2.547 362 V HA 0.608 4.728 4.120 0.000 0.000 0.299 362 V C -0.016 175.659 176.094 -0.698 0.000 1.040 362 V CA -0.695 61.169 62.300 -0.726 0.000 0.913 362 V CB 1.845 33.064 31.823 -1.005 0.000 0.992 362 V HN 0.872 nan 8.190 nan 0.000 0.449 363 M N 4.188 123.547 119.600 -0.402 0.000 2.664 363 M HA 0.527 5.007 4.480 0.000 0.000 0.314 363 M C -2.809 173.359 176.300 -0.220 0.000 1.200 363 M CA -2.471 52.650 55.300 -0.298 0.000 0.916 363 M CB 1.379 33.855 32.600 -0.206 0.000 1.717 363 M HN 0.215 nan 8.290 nan 0.000 0.470 364 P HA 0.159 nan 4.420 nan 0.000 0.263 364 P C 0.846 178.064 177.300 -0.138 0.000 1.195 364 P CA 1.141 64.156 63.100 -0.141 0.000 0.762 364 P CB 0.288 31.934 31.700 -0.091 0.000 0.799 365 G N 2.327 111.005 108.800 -0.204 0.000 2.218 365 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 365 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 365 G C 0.146 174.988 174.900 -0.095 0.000 0.994 365 G CA -0.301 44.719 45.100 -0.133 0.000 0.637 365 G HN 0.465 nan 8.290 nan 0.000 0.505 366 D N 1.223 121.539 120.400 -0.142 0.000 2.384 366 D HA 0.509 5.149 4.640 0.000 0.000 0.244 366 D C 0.605 176.891 176.300 -0.023 0.000 1.251 366 D CA 0.454 54.415 54.000 -0.064 0.000 0.961 366 D CB 0.406 41.144 40.800 -0.104 0.000 1.116 366 D HN 0.618 nan 8.370 nan 0.000 0.484 367 N N -1.095 117.632 118.700 0.045 0.000 2.455 367 N HA 0.464 5.204 4.740 0.000 0.000 0.285 367 N C -1.148 174.376 175.510 0.023 0.000 1.080 367 N CA -0.633 52.471 53.050 0.090 0.000 0.932 367 N CB 1.635 40.247 38.487 0.208 0.000 1.610 367 N HN 0.239 nan 8.380 nan 0.000 0.493 368 V N -1.004 118.895 119.914 -0.025 0.000 3.096 368 V HA 0.735 4.855 4.120 0.000 0.000 0.310 368 V C -0.885 175.117 176.094 -0.153 0.000 1.438 368 V CA -0.643 61.628 62.300 -0.048 0.000 1.042 368 V CB 1.461 33.278 31.823 -0.010 0.000 1.069 368 V HN 0.696 nan 8.190 nan 0.000 0.470 369 T N 2.331 116.805 114.554 -0.133 0.000 2.991 369 T HA 0.861 5.211 4.350 0.000 0.000 0.303 369 T C -1.101 173.562 174.700 -0.061 0.000 1.015 369 T CA -0.117 61.885 62.100 -0.163 0.000 1.007 369 T CB 1.109 69.965 68.868 -0.021 0.000 1.034 369 T HN 1.233 nan 8.240 nan 0.000 0.446 370 F N -0.729 119.298 119.950 0.128 0.000 2.869 370 F HA 0.885 5.412 4.527 0.000 0.000 0.325 370 F C -0.048 175.775 175.800 0.039 0.000 1.184 370 F CA -1.464 56.593 58.000 0.096 0.000 0.951 370 F CB 0.403 39.484 39.000 0.136 0.000 1.421 370 F HN 0.496 nan 8.300 nan 0.000 0.501 371 T N -0.788 114.013 114.554 0.412 0.000 2.952 371 T HA 0.867 5.217 4.350 0.000 0.000 0.286 371 T C -1.121 173.530 174.700 -0.083 0.000 1.024 371 T CA -0.622 61.531 62.100 0.088 0.000 1.029 371 T CB 1.666 70.529 68.868 -0.008 0.000 1.094 371 T HN 0.781 nan 8.240 nan 0.000 0.515 372 V N 0.856 120.483 119.914 -0.478 0.000 3.114 372 V HA 0.706 4.826 4.120 0.000 0.000 0.308 372 V C -0.976 174.798 176.094 -0.534 0.000 1.168 372 V CA -0.971 60.961 62.300 -0.614 0.000 1.015 372 V CB 2.048 33.118 31.823 -1.255 0.000 1.050 372 V HN 1.139 nan 8.190 nan 0.000 0.433 373 E N 2.415 122.417 120.200 -0.330 0.000 2.281 373 E HA 0.582 4.932 4.350 0.000 0.000 0.266 373 E C -1.816 174.716 176.600 -0.115 0.000 0.893 373 E CA -0.571 55.725 56.400 -0.173 0.000 0.798 373 E CB 1.603 31.242 29.700 -0.102 0.000 1.245 373 E HN 0.614 nan 8.360 nan 0.000 0.410 374 L N 4.665 125.856 121.223 -0.054 0.000 2.421 374 L HA 0.336 4.677 4.340 0.000 0.000 0.263 374 L C 1.357 178.226 176.870 -0.001 0.000 1.122 374 L CA -0.567 54.265 54.840 -0.014 0.000 0.804 374 L CB 0.687 42.756 42.059 0.016 0.000 1.150 374 L HN 0.692 nan 8.230 nan 0.000 0.457 375 I N -0.644 119.937 120.570 0.017 0.000 2.252 375 I HA -0.098 4.072 4.170 0.000 0.000 0.245 375 I C 0.766 176.883 176.117 0.001 0.000 1.102 375 I CA 1.275 62.580 61.300 0.010 0.000 1.385 375 I CB -0.706 37.305 38.000 0.019 0.000 1.064 375 I HN 0.518 nan 8.210 nan 0.000 0.414 376 K N 0.630 121.031 120.400 0.000 0.000 2.352 376 K HA 0.620 4.940 4.320 0.000 0.000 0.240 376 K C -2.897 173.679 176.600 -0.040 0.000 1.017 376 K CA -2.010 54.266 56.287 -0.018 0.000 0.851 376 K CB 0.894 33.384 32.500 -0.016 0.000 1.261 376 K HN -0.252 nan 8.250 nan 0.000 0.451 377 P HA 0.273 nan 4.420 nan 0.000 0.274 377 P C -0.894 176.327 177.300 -0.131 0.000 1.256 377 P CA -0.590 62.455 63.100 -0.091 0.000 0.795 377 P CB 0.718 32.358 31.700 -0.101 0.000 1.038 378 V N -0.583 119.216 119.914 -0.192 0.000 3.120 378 V HA 0.538 4.658 4.120 0.000 0.000 0.303 378 V C -0.580 175.357 176.094 -0.261 0.000 1.238 378 V CA -1.120 61.021 62.300 -0.265 0.000 1.008 378 V CB 2.051 33.602 31.823 -0.454 0.000 1.064 378 V HN 0.605 nan 8.190 nan 0.000 0.434 379 A N 4.499 127.184 122.820 -0.226 0.000 2.457 379 A HA 0.687 5.007 4.320 0.000 0.000 0.298 379 A C -0.580 176.886 177.584 -0.197 0.000 1.288 379 A CA 0.207 52.145 52.037 -0.166 0.000 0.956 379 A CB -0.553 18.369 19.000 -0.130 0.000 1.135 379 A HN 0.689 nan 8.150 nan 0.000 0.535 380 L N 2.591 123.735 121.223 -0.132 0.000 2.342 380 L HA 0.637 4.977 4.340 0.000 0.000 0.271 380 L C -0.167 176.665 176.870 -0.063 0.000 1.008 380 L CA -0.506 54.223 54.840 -0.184 0.000 0.818 380 L CB 2.163 44.046 42.059 -0.292 0.000 1.296 380 L HN 0.844 nan 8.230 nan 0.000 0.427 381 E N 0.988 121.143 120.200 -0.074 0.000 2.366 381 E HA 0.327 4.677 4.350 0.000 0.000 0.278 381 E C -1.596 174.996 176.600 -0.013 0.000 0.923 381 E CA -1.024 55.355 56.400 -0.035 0.000 0.761 381 E CB 1.737 31.432 29.700 -0.009 0.000 1.231 381 E HN 0.400 nan 8.360 nan 0.000 0.443 382 E N 0.705 120.903 120.200 -0.002 0.000 2.502 382 E HA 0.129 4.479 4.350 0.000 0.000 0.261 382 E C 0.758 177.385 176.600 0.045 0.000 0.974 382 E CA 1.176 57.595 56.400 0.031 0.000 0.936 382 E CB 0.272 29.988 29.700 0.026 0.000 0.926 382 E HN 0.913 nan 8.360 nan 0.000 0.459 383 G N 2.073 110.912 108.800 0.066 0.000 2.258 383 G HA2 -0.288 3.672 3.960 0.000 0.000 0.233 383 G HA3 -0.288 3.672 3.960 0.000 0.000 0.233 383 G C 0.111 175.056 174.900 0.074 0.000 1.006 383 G CA -0.006 45.132 45.100 0.062 0.000 0.620 383 G HN 0.457 nan 8.290 nan 0.000 0.511 384 L N 2.288 123.566 121.223 0.092 0.000 2.660 384 L HA 0.567 4.907 4.340 0.000 0.000 0.272 384 L C 0.864 177.854 176.870 0.200 0.000 1.194 384 L CA 0.176 55.098 54.840 0.137 0.000 0.945 384 L CB -0.139 42.004 42.059 0.140 0.000 1.212 384 L HN 0.394 nan 8.230 nan 0.000 0.490 385 R N 4.229 124.813 120.500 0.140 0.000 2.543 385 R HA 0.743 5.083 4.340 0.000 0.000 0.268 385 R C -0.786 175.586 176.300 0.121 0.000 1.067 385 R CA 0.025 56.154 56.100 0.048 0.000 1.142 385 R CB 0.925 31.226 30.300 0.002 0.000 1.110 385 R HN 0.670 nan 8.270 nan 0.000 0.549 386 F N -1.509 118.432 119.950 -0.015 0.000 2.817 386 F HA 0.765 5.292 4.527 0.000 0.000 0.317 386 F C -1.802 173.975 175.800 -0.038 0.000 1.168 386 F CA -1.420 56.495 58.000 -0.141 0.000 0.911 386 F CB 0.831 39.474 39.000 -0.594 0.000 1.337 386 F HN 0.534 nan 8.300 nan 0.000 0.464 387 A N 0.974 124.002 122.820 0.346 0.000 2.384 387 A HA 0.874 5.195 4.320 0.000 0.000 0.312 387 A C -1.457 176.288 177.584 0.268 0.000 1.113 387 A CA -0.914 51.267 52.037 0.239 0.000 0.779 387 A CB 1.345 20.440 19.000 0.159 0.000 1.307 387 A HN 0.768 nan 8.150 nan 0.000 0.436 388 I N 1.794 122.435 120.570 0.118 0.000 2.382 388 I HA 0.396 4.566 4.170 0.000 0.000 0.286 388 I C -0.098 175.974 176.117 -0.075 0.000 1.002 388 I CA -0.321 60.939 61.300 -0.067 0.000 1.135 388 I CB 1.419 39.412 38.000 -0.011 0.000 1.288 388 I HN 0.676 nan 8.210 nan 0.000 0.448 389 R N 5.344 125.761 120.500 -0.138 0.000 2.740 389 R HA 0.669 5.009 4.340 0.000 0.000 0.282 389 R C -0.979 175.260 176.300 -0.103 0.000 0.969 389 R CA -0.970 55.071 56.100 -0.099 0.000 0.918 389 R CB 2.281 32.521 30.300 -0.100 0.000 1.175 389 R HN 0.500 nan 8.270 nan 0.000 0.464 390 E N 0.652 120.817 120.200 -0.058 0.000 2.279 390 E HA 0.228 4.578 4.350 0.000 0.000 0.252 390 E C -0.335 176.246 176.600 -0.031 0.000 0.894 390 E CA -0.475 55.902 56.400 -0.038 0.000 0.785 390 E CB 1.859 31.564 29.700 0.009 0.000 1.237 390 E HN 0.919 nan 8.360 nan 0.000 0.418 391 G N 2.458 111.237 108.800 -0.035 0.000 2.371 391 G HA2 -0.263 3.697 3.960 0.000 0.000 0.299 391 G HA3 -0.263 3.697 3.960 0.000 0.000 0.299 391 G C 0.938 175.814 174.900 -0.040 0.000 1.014 391 G CA 0.718 45.801 45.100 -0.029 0.000 1.097 391 G HN 1.108 nan 8.290 nan 0.000 0.512 392 G N -1.133 107.631 108.800 -0.060 0.000 2.347 392 G HA2 -0.332 3.628 3.960 0.000 0.000 0.247 392 G HA3 -0.332 3.628 3.960 0.000 0.000 0.247 392 G C 0.710 175.558 174.900 -0.088 0.000 1.037 392 G CA 1.053 46.103 45.100 -0.084 0.000 0.622 392 G HN 1.052 nan 8.290 nan 0.000 0.521 393 R N 1.068 121.532 120.500 -0.059 0.000 2.490 393 R HA 0.492 4.832 4.340 0.000 0.000 0.280 393 R C -0.075 176.195 176.300 -0.050 0.000 1.077 393 R CA 0.248 56.319 56.100 -0.047 0.000 1.065 393 R CB 0.575 30.860 30.300 -0.025 0.000 1.003 393 R HN 0.150 nan 8.270 nan 0.000 0.470 394 T N 2.180 116.709 114.554 -0.042 0.000 2.749 394 T HA 0.126 4.476 4.350 0.000 0.000 0.295 394 T C 1.178 175.875 174.700 -0.006 0.000 0.936 394 T CA -0.428 61.655 62.100 -0.029 0.000 1.060 394 T CB 1.010 69.866 68.868 -0.019 0.000 0.904 394 T HN 0.550 nan 8.240 nan 0.000 0.500 395 V N 0.947 120.862 119.914 0.001 0.000 3.605 395 V HA 0.682 4.802 4.120 0.000 0.000 0.284 395 V C 0.722 176.819 176.094 0.005 0.000 1.386 395 V CA 0.397 62.703 62.300 0.010 0.000 1.053 395 V CB -0.180 31.661 31.823 0.030 0.000 0.857 395 V HN 0.897 nan 8.190 nan 0.000 0.436 396 G N -0.835 107.982 108.800 0.027 0.000 2.506 396 G HA2 0.770 4.730 3.960 0.000 0.000 0.292 396 G HA3 0.770 4.730 3.960 0.000 0.000 0.292 396 G C -1.640 173.302 174.900 0.069 0.000 1.425 396 G CA -0.168 44.957 45.100 0.043 0.000 0.788 396 G HN 1.050 nan 8.290 nan 0.000 0.490 397 A N -0.969 121.890 122.820 0.064 0.000 2.455 397 A HA 0.985 5.305 4.320 0.000 0.000 0.300 397 A C 0.071 177.534 177.584 -0.201 0.000 1.040 397 A CA 0.210 52.215 52.037 -0.053 0.000 0.697 397 A CB 1.762 20.764 19.000 0.003 0.000 1.265 397 A HN 2.127 nan 8.150 nan 0.000 0.407 398 G N -0.568 107.812 108.800 -0.700 0.000 2.949 398 G HA2 0.667 4.627 3.960 0.000 0.000 0.285 398 G HA3 0.667 4.627 3.960 0.000 0.000 0.285 398 G C -1.661 172.752 174.900 -0.812 0.000 1.395 398 G CA -0.668 43.960 45.100 -0.786 0.000 0.901 398 G HN 1.174 nan 8.290 nan 0.000 0.519 399 V N -0.184 119.531 119.914 -0.331 0.000 2.760 399 V HA 0.399 4.519 4.120 0.000 0.000 0.309 399 V C -0.151 176.065 176.094 0.202 0.000 1.077 399 V CA -0.676 61.586 62.300 -0.064 0.000 0.910 399 V CB 1.985 33.804 31.823 -0.007 0.000 1.008 399 V HN 0.597 nan 8.190 nan 0.000 0.424 400 V N 4.346 124.442 119.914 0.304 0.000 2.521 400 V HA 0.171 4.291 4.120 0.000 0.000 0.286 400 V C 1.408 177.625 176.094 0.205 0.000 1.034 400 V CA 1.073 63.570 62.300 0.329 0.000 1.045 400 V CB 1.149 33.072 31.823 0.167 0.000 0.974 400 V HN 1.147 nan 8.190 nan 0.000 0.480 401 T N 1.350 116.036 114.554 0.220 0.000 2.990 401 T HA 0.266 4.616 4.350 0.000 0.000 0.249 401 T C 0.368 175.134 174.700 0.109 0.000 1.039 401 T CA -0.051 62.130 62.100 0.134 0.000 1.036 401 T CB 0.308 69.243 68.868 0.113 0.000 0.994 401 T HN 0.534 nan 8.240 nan 0.000 0.489 402 K N 0.457 120.941 120.400 0.140 0.000 2.572 402 K HA 0.509 4.829 4.320 0.000 0.000 0.263 402 K C -1.870 174.781 176.600 0.085 0.000 0.932 402 K CA -0.962 55.374 56.287 0.082 0.000 0.838 402 K CB 1.681 34.220 32.500 0.064 0.000 1.366 402 K HN 0.006 nan 8.250 nan 0.000 0.425 403 I N 5.743 126.309 120.570 -0.007 0.000 2.428 403 I HA 0.232 4.402 4.170 0.000 0.000 0.296 403 I C 0.626 176.713 176.117 -0.050 0.000 0.985 403 I CA -0.493 60.755 61.300 -0.087 0.000 1.260 403 I CB 1.303 39.114 38.000 -0.316 0.000 1.389 403 I HN 0.759 nan 8.210 nan 0.000 0.484 404 L N 3.343 124.550 121.223 -0.026 0.000 2.840 404 L HA 0.397 4.737 4.340 0.000 0.000 0.249 404 L C 0.447 177.324 176.870 0.011 0.000 1.119 404 L CA 0.262 55.103 54.840 0.001 0.000 0.930 404 L CB 0.572 42.643 42.059 0.019 0.000 1.295 404 L HN 0.684 nan 8.230 nan 0.000 0.534 405 E N 0.000 120.211 120.200 0.018 0.000 2.725 405 E HA 0.000 4.350 4.350 0.000 0.000 0.291 405 E CA 0.000 56.475 56.400 0.124 0.000 0.976 405 E CB 0.000 29.749 29.700 0.082 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440