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_A 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 0.000 176.656 176.600 0.093 0.000 0.988 9 K CA 0.000 56.322 56.287 0.058 0.000 0.838 9 K CB 0.000 32.532 32.500 0.054 0.000 1.064 10 P HA -0.094 nan 4.420 nan 0.000 0.266 10 P C -0.899 176.422 177.300 0.036 0.000 1.186 10 P CA 0.135 63.256 63.100 0.035 0.000 0.767 10 P CB 0.354 32.053 31.700 -0.002 0.000 0.820 11 H N 1.240 120.289 119.070 -0.035 0.000 2.459 11 H HA 0.584 5.140 4.556 0.000 0.000 0.332 11 H C -1.003 174.289 175.328 -0.060 0.000 1.094 11 H CA -0.637 55.381 56.048 -0.050 0.000 1.224 11 H CB 0.721 30.465 29.762 -0.030 0.000 1.449 11 H HN 0.083 nan 8.280 nan 0.000 0.484 12 V N 4.672 124.121 119.914 -0.774 0.000 2.876 12 V HA 0.333 4.453 4.120 0.000 0.000 0.312 12 V C -0.355 175.494 176.094 -0.407 0.000 1.085 12 V CA -1.208 60.832 62.300 -0.432 0.000 0.945 12 V CB 2.100 33.827 31.823 -0.160 0.000 1.017 12 V HN 0.811 nan 8.190 nan 0.000 0.428 13 N N 2.068 120.689 118.700 -0.131 0.000 2.424 13 N HA 0.716 5.456 4.740 0.000 0.000 0.271 13 N C -0.475 175.059 175.510 0.039 0.000 0.985 13 N CA -0.058 52.977 53.050 -0.025 0.000 0.921 13 N CB 2.300 40.802 38.487 0.026 0.000 1.149 13 N HN 0.762 nan 8.380 nan 0.000 0.492 14 V N -0.779 119.154 119.914 0.032 0.000 3.084 14 V HA 1.060 5.180 4.120 0.000 0.000 0.311 14 V C 0.126 176.112 176.094 -0.180 0.000 1.311 14 V CA -0.757 61.538 62.300 -0.009 0.000 1.062 14 V CB 1.577 33.434 31.823 0.056 0.000 1.113 14 V HN 0.675 nan 8.190 nan 0.000 0.468 15 G N -0.334 108.280 108.800 -0.310 0.000 2.338 15 G HA2 0.574 4.534 3.960 0.000 0.000 0.295 15 G HA3 0.574 4.534 3.960 0.000 0.000 0.295 15 G C -0.766 173.948 174.900 -0.311 0.000 1.461 15 G CA -0.006 44.703 45.100 -0.651 0.000 0.817 15 G HN 1.614 nan 8.290 nan 0.000 0.556 16 T N -0.503 113.929 114.554 -0.204 0.000 2.806 16 T HA 0.693 5.043 4.350 0.000 0.000 0.290 16 T C 0.614 175.381 174.700 0.112 0.000 0.966 16 T CA -0.410 61.721 62.100 0.051 0.000 1.060 16 T CB 1.096 70.063 68.868 0.166 0.000 0.927 16 T HN 1.178 nan 8.240 nan 0.000 0.485 17 I N -1.144 119.433 120.570 0.011 0.000 3.206 17 I HA 0.979 5.150 4.170 0.000 0.000 0.313 17 I C 0.187 176.275 176.117 -0.048 0.000 1.103 17 I CA -1.280 59.926 61.300 -0.156 0.000 0.985 17 I CB 1.837 39.773 38.000 -0.105 0.000 1.240 17 I HN 1.067 nan 8.210 nan 0.000 0.464 18 G N 0.618 109.450 108.800 0.053 0.000 2.347 18 G HA2 0.023 3.983 3.960 0.000 0.000 0.477 18 G HA3 0.023 3.983 3.960 0.000 0.000 0.477 18 G C -1.291 173.429 174.900 -0.299 0.000 1.349 18 G CA -0.783 44.268 45.100 -0.082 0.000 1.000 18 G HN 1.080 nan 8.290 nan 0.000 0.605 19 H N -0.654 118.123 119.070 -0.488 0.000 2.801 19 H HA 0.316 4.872 4.556 0.000 0.000 0.377 19 H C 0.983 176.019 175.328 -0.487 0.000 1.304 19 H CA 1.050 56.697 56.048 -0.669 0.000 1.451 19 H CB 0.900 30.004 29.762 -1.097 0.000 1.474 19 H HN 0.435 nan 8.280 nan 0.000 0.620 20 V N 2.480 122.043 119.914 -0.586 0.000 2.740 20 V HA -0.055 4.065 4.120 0.000 0.000 0.303 20 V C 1.087 177.207 176.094 0.044 0.000 1.054 20 V CA 0.726 62.915 62.300 -0.185 0.000 1.106 20 V CB 0.645 32.368 31.823 -0.168 0.000 0.957 20 V HN 1.050 nan 8.190 nan 0.000 0.486 21 D N -0.379 120.077 120.400 0.093 0.000 2.792 21 D HA -0.214 4.426 4.640 0.000 0.000 0.192 21 D C 1.104 177.556 176.300 0.253 0.000 1.007 21 D CA 1.629 55.727 54.000 0.162 0.000 1.020 21 D CB -1.145 39.745 40.800 0.149 0.000 1.089 21 D HN 0.941 nan 8.370 nan 0.000 0.438 22 H N -0.688 118.425 119.070 0.071 0.000 2.489 22 H HA 0.139 4.695 4.556 0.000 0.000 0.293 22 H C 1.735 177.099 175.328 0.061 0.000 1.066 22 H CA 0.834 56.913 56.048 0.052 0.000 1.305 22 H CB 0.188 29.981 29.762 0.052 0.000 1.386 22 H HN 0.346 nan 8.280 nan 0.000 0.551 23 G N 0.753 109.669 108.800 0.194 0.000 2.226 23 G HA2 -0.198 3.762 3.960 0.000 0.000 0.176 23 G HA3 -0.198 3.762 3.960 0.000 0.000 0.176 23 G C 0.759 175.739 174.900 0.134 0.000 1.042 23 G CA 0.065 45.250 45.100 0.142 0.000 0.732 23 G HN 0.308 nan 8.290 nan 0.000 0.494 24 K N -0.610 119.875 120.400 0.143 0.000 2.148 24 K HA -0.044 4.276 4.320 0.000 0.000 0.204 24 K C 2.411 179.093 176.600 0.137 0.000 1.050 24 K CA 1.685 58.052 56.287 0.134 0.000 0.942 24 K CB -0.057 32.528 32.500 0.140 0.000 0.724 24 K HN 0.385 nan 8.250 nan 0.000 0.446 25 T N 0.439 115.085 114.554 0.153 0.000 2.852 25 T HA -0.069 4.281 4.350 0.000 0.000 0.256 25 T C 1.980 176.791 174.700 0.184 0.000 1.038 25 T CA 1.271 63.460 62.100 0.149 0.000 1.141 25 T CB -0.219 68.703 68.868 0.090 0.000 0.869 25 T HN 0.178 nan 8.240 nan 0.000 0.439 26 T N 2.804 117.506 114.554 0.247 0.000 2.665 26 T HA -0.100 4.250 4.350 0.000 0.000 0.268 26 T C 1.877 176.558 174.700 -0.033 0.000 1.035 26 T CA 1.166 63.329 62.100 0.105 0.000 1.151 26 T CB -0.524 68.314 68.868 -0.050 0.000 0.862 26 T HN 0.143 nan 8.240 nan 0.000 0.438 27 L N 0.865 122.047 121.223 -0.067 0.000 2.191 27 L HA -0.044 4.296 4.340 0.000 0.000 0.212 27 L C 2.348 179.095 176.870 -0.205 0.000 1.103 27 L CA 1.727 56.437 54.840 -0.216 0.000 0.769 27 L CB -1.062 40.807 42.059 -0.316 0.000 0.908 27 L HN 0.163 nan 8.230 nan 0.000 0.438 28 T N -0.466 114.038 114.554 -0.083 0.000 2.821 28 T HA -0.055 4.295 4.350 0.000 0.000 0.267 28 T C 1.817 176.444 174.700 -0.122 0.000 1.046 28 T CA 1.187 63.213 62.100 -0.123 0.000 1.139 28 T CB -0.253 68.637 68.868 0.037 0.000 0.871 28 T HN 0.550 nan 8.240 nan 0.000 0.454 29 A N 0.803 123.601 122.820 -0.037 0.000 2.016 29 A HA 0.385 4.705 4.320 0.000 0.000 0.217 29 A C 2.485 180.053 177.584 -0.027 0.000 1.162 29 A CA 1.402 53.455 52.037 0.027 0.000 0.662 29 A CB -0.650 18.384 19.000 0.056 0.000 0.812 29 A HN 0.477 nan 8.150 nan 0.000 0.450 30 A N -0.011 122.718 122.820 -0.150 0.000 1.897 30 A HA 0.050 4.370 4.320 0.000 0.000 0.215 30 A C 2.073 179.523 177.584 -0.223 0.000 1.181 30 A CA 1.169 53.091 52.037 -0.193 0.000 0.620 30 A CB -0.559 18.297 19.000 -0.241 0.000 0.821 30 A HN 0.425 nan 8.150 nan 0.000 0.443 31 L N 0.303 121.307 121.223 -0.364 0.000 2.043 31 L HA -0.242 4.098 4.340 0.000 0.000 0.212 31 L C 3.086 179.708 176.870 -0.413 0.000 1.075 31 L CA 2.151 56.642 54.840 -0.582 0.000 0.752 31 L CB -1.158 40.332 42.059 -0.948 0.000 0.891 31 L HN 0.735 nan 8.230 nan 0.000 0.432 32 T N -2.911 111.551 114.554 -0.152 0.000 2.614 32 T HA -0.262 4.088 4.350 0.000 0.000 0.263 32 T C 1.795 176.541 174.700 0.078 0.000 1.055 32 T CA 1.278 63.399 62.100 0.035 0.000 1.162 32 T CB -0.914 68.039 68.868 0.142 0.000 0.863 32 T HN 0.166 nan 8.240 nan 0.000 0.414 33 Y N 1.089 121.349 120.300 -0.067 0.000 2.315 33 Y HA 0.030 4.580 4.550 0.000 0.000 0.288 33 Y C 2.796 178.660 175.900 -0.062 0.000 1.154 33 Y CA 0.471 58.550 58.100 -0.034 0.000 1.229 33 Y CB -0.734 37.730 38.460 0.007 0.000 0.980 33 Y HN 0.108 nan 8.280 nan 0.000 0.540 34 V N -0.903 119.006 119.914 -0.010 0.000 2.346 34 V HA -0.197 3.923 4.120 0.000 0.000 0.244 34 V C 2.352 178.344 176.094 -0.170 0.000 1.037 34 V CA 1.546 63.757 62.300 -0.148 0.000 1.029 34 V CB -0.895 30.649 31.823 -0.466 0.000 0.663 34 V HN 0.392 nan 8.190 nan 0.000 0.454 35 A N -0.368 122.284 122.820 -0.280 0.000 2.121 35 A HA 0.024 4.344 4.320 0.000 0.000 0.218 35 A C 2.317 179.982 177.584 0.134 0.000 1.154 35 A CA 1.576 53.541 52.037 -0.121 0.000 0.679 35 A CB -0.530 18.401 19.000 -0.116 0.000 0.795 35 A HN 0.563 nan 8.150 nan 0.000 0.458 36 A N 0.336 123.205 122.820 0.082 0.000 1.883 36 A HA 0.094 4.414 4.320 0.000 0.000 0.217 36 A C 2.529 180.190 177.584 0.128 0.000 1.186 36 A CA 2.149 54.238 52.037 0.086 0.000 0.624 36 A CB -1.189 17.816 19.000 0.008 0.000 0.822 36 A HN 1.152 nan 8.150 nan 0.000 0.444 37 A N -0.064 122.857 122.820 0.168 0.000 1.915 37 A HA -0.287 4.033 4.320 0.000 0.000 0.220 37 A C 1.846 179.536 177.584 0.176 0.000 1.198 37 A CA 2.068 54.215 52.037 0.183 0.000 0.647 37 A CB -0.667 18.483 19.000 0.249 0.000 0.825 37 A HN 0.682 nan 8.150 nan 0.000 0.456 38 E N -0.634 119.720 120.200 0.257 0.000 2.489 38 E HA 0.028 4.378 4.350 0.000 0.000 0.193 38 E C -0.189 176.498 176.600 0.144 0.000 1.057 38 E CA 0.214 56.716 56.400 0.169 0.000 0.866 38 E CB 0.046 29.822 29.700 0.128 0.000 0.916 38 E HN 0.665 nan 8.360 nan 0.000 0.500 39 N N 1.128 119.921 118.700 0.153 0.000 2.571 39 N HA 0.063 4.803 4.740 0.000 0.000 0.298 39 N C -2.213 173.351 175.510 0.091 0.000 1.671 39 N CA -0.894 52.226 53.050 0.117 0.000 0.900 39 N CB 1.042 39.609 38.487 0.134 0.000 1.365 39 N HN -0.015 nan 8.380 nan 0.000 0.493 40 P HA -0.359 nan 4.420 nan 0.000 0.236 40 P C 0.813 178.137 177.300 0.040 0.000 1.114 40 P CA 1.760 64.887 63.100 0.045 0.000 0.951 40 P CB 0.017 31.741 31.700 0.040 0.000 0.727 41 N N 0.012 118.747 118.700 0.058 0.000 2.004 41 N HA -0.089 4.651 4.740 0.000 0.000 0.196 41 N C 0.586 176.129 175.510 0.055 0.000 1.064 41 N CA 0.826 53.911 53.050 0.059 0.000 0.855 41 N CB -1.194 37.350 38.487 0.094 0.000 1.056 41 N HN 0.003 nan 8.380 nan 0.000 0.423 42 V N 3.070 123.036 119.914 0.087 0.000 3.121 42 V HA -0.217 3.903 4.120 0.000 0.000 0.277 42 V C 0.008 176.124 176.094 0.036 0.000 1.474 42 V CA 1.058 63.413 62.300 0.092 0.000 1.468 42 V CB -0.739 31.151 31.823 0.112 0.000 0.819 42 V HN 0.333 nan 8.190 nan 0.000 0.450 43 E N 4.835 125.056 120.200 0.035 0.000 2.130 43 E HA 0.431 4.781 4.350 0.000 0.000 0.284 43 E C -0.329 176.245 176.600 -0.043 0.000 1.018 43 E CA -0.742 55.650 56.400 -0.013 0.000 0.817 43 E CB 1.532 31.231 29.700 -0.002 0.000 1.078 43 E HN 0.427 nan 8.360 nan 0.000 0.396 44 V N 4.326 124.138 119.914 -0.171 0.000 2.637 44 V HA 0.041 4.161 4.120 0.000 0.000 0.296 44 V C 0.072 176.073 176.094 -0.155 0.000 1.046 44 V CA 0.243 62.335 62.300 -0.347 0.000 1.066 44 V CB 0.607 31.891 31.823 -0.898 0.000 0.968 44 V HN 0.603 nan 8.190 nan 0.000 0.483 45 K N 3.662 124.125 120.400 0.104 0.000 2.385 45 K HA 0.561 4.881 4.320 0.000 0.000 0.248 45 K C -1.215 175.644 176.600 0.432 0.000 0.955 45 K CA -0.830 55.581 56.287 0.206 0.000 0.816 45 K CB 2.093 34.683 32.500 0.151 0.000 1.250 45 K HN 0.589 nan 8.250 nan 0.000 0.434 46 D N -0.035 120.558 120.400 0.321 0.000 2.442 46 D HA 0.100 4.740 4.640 0.000 0.000 0.254 46 D C 1.150 177.567 176.300 0.196 0.000 1.069 46 D CA -0.594 53.575 54.000 0.282 0.000 1.017 46 D CB 0.240 41.215 40.800 0.291 0.000 1.172 46 D HN 0.416 nan 8.370 nan 0.000 0.561 47 Y N 1.266 121.586 120.300 0.035 0.000 1.977 47 Y HA -0.256 4.294 4.550 0.000 0.000 0.264 47 Y C 2.318 178.233 175.900 0.024 0.000 1.167 47 Y CA 2.702 60.805 58.100 0.006 0.000 1.102 47 Y CB -0.871 37.570 38.460 -0.032 0.000 0.948 47 Y HN 0.482 nan 8.280 nan 0.000 0.489 48 G N -0.024 108.807 108.800 0.053 0.000 2.513 48 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 48 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 48 G C 1.347 176.206 174.900 -0.068 0.000 1.160 48 G CA 1.381 46.449 45.100 -0.054 0.000 0.767 48 G HN 0.572 nan 8.290 nan 0.000 0.571 49 D N 1.150 121.551 120.400 0.000 0.000 2.084 49 D HA -0.125 4.516 4.640 0.000 0.000 0.194 49 D C 2.611 178.897 176.300 -0.023 0.000 0.990 49 D CA 1.000 55.004 54.000 0.006 0.000 0.826 49 D CB -0.451 40.376 40.800 0.045 0.000 0.971 49 D HN 0.398 nan 8.370 nan 0.000 0.453 50 I N 1.135 121.691 120.570 -0.023 0.000 2.361 50 I HA -0.198 3.972 4.170 0.000 0.000 0.251 50 I C 2.052 178.101 176.117 -0.113 0.000 1.133 50 I CA 1.109 62.388 61.300 -0.035 0.000 1.413 50 I CB -0.630 37.368 38.000 -0.003 0.000 1.073 50 I HN -0.107 nan 8.210 nan 0.000 0.424 51 D N 1.767 122.029 120.400 -0.231 0.000 2.263 51 D HA -0.140 4.500 4.640 0.000 0.000 0.208 51 D C 0.669 176.871 176.300 -0.164 0.000 0.971 51 D CA 1.080 54.898 54.000 -0.303 0.000 0.867 51 D CB 0.055 40.506 40.800 -0.581 0.000 0.929 51 D HN 0.245 nan 8.370 nan 0.000 0.492 52 K N 0.434 120.769 120.400 -0.110 0.000 2.385 52 K HA 0.524 4.844 4.320 0.000 0.000 0.229 52 K C -0.525 176.045 176.600 -0.050 0.000 1.089 52 K CA -0.530 55.716 56.287 -0.070 0.000 1.060 52 K CB 1.546 34.016 32.500 -0.050 0.000 1.698 52 K HN 0.009 nan 8.250 nan 0.000 0.469 53 A N 2.908 125.692 122.820 -0.060 0.000 2.445 53 A HA 0.304 4.624 4.320 0.000 0.000 0.242 53 A C -2.119 175.442 177.584 -0.039 0.000 1.075 53 A CA -0.834 51.170 52.037 -0.054 0.000 0.777 53 A CB -0.067 18.880 19.000 -0.088 0.000 1.013 53 A HN 0.306 nan 8.150 nan 0.000 0.493 54 P HA 0.338 nan 4.420 nan 0.000 0.279 54 P C -0.408 176.878 177.300 -0.024 0.000 1.276 54 P CA -0.571 62.521 63.100 -0.013 0.000 0.801 54 P CB 0.578 32.283 31.700 0.009 0.000 1.127 55 E N 0.115 120.303 120.200 -0.020 0.000 2.342 55 E HA 0.368 4.718 4.350 0.000 0.000 0.257 55 E C -0.403 176.187 176.600 -0.016 0.000 1.150 55 E CA -0.435 55.950 56.400 -0.026 0.000 0.926 55 E CB 0.595 30.281 29.700 -0.023 0.000 1.074 55 E HN 0.392 nan 8.360 nan 0.000 0.449 56 E N 0.292 120.478 120.200 -0.023 0.000 2.343 56 E HA 0.265 4.615 4.350 0.000 0.000 0.278 56 E C -1.120 175.468 176.600 -0.020 0.000 0.910 56 E CA -0.673 55.721 56.400 -0.011 0.000 0.757 56 E CB 1.996 31.695 29.700 -0.001 0.000 1.218 56 E HN 0.205 nan 8.360 nan 0.000 0.435 57 R N 1.222 121.714 120.500 -0.013 0.000 2.229 57 R HA 0.638 4.978 4.340 0.000 0.000 0.332 57 R C -1.004 175.289 176.300 -0.012 0.000 0.989 57 R CA -0.552 55.540 56.100 -0.013 0.000 0.842 57 R CB 1.577 31.872 30.300 -0.009 0.000 1.119 57 R HN 0.409 nan 8.270 nan 0.000 0.456 58 A N 2.910 125.721 122.820 -0.016 0.000 2.457 58 A HA 0.366 4.686 4.320 0.000 0.000 0.283 58 A C 0.490 178.069 177.584 -0.007 0.000 1.166 58 A CA -0.662 51.366 52.037 -0.014 0.000 0.740 58 A CB 0.718 19.701 19.000 -0.029 0.000 1.181 58 A HN 0.910 nan 8.150 nan 0.000 0.446 59 R N 1.742 122.243 120.500 0.001 0.000 3.878 59 R HA -0.211 4.129 4.340 0.000 0.000 0.330 59 R C 1.124 177.427 176.300 0.006 0.000 1.186 59 R CA 1.944 58.048 56.100 0.007 0.000 0.885 59 R CB -1.609 28.696 30.300 0.008 0.000 1.377 59 R HN 2.688 nan 8.270 nan 0.000 0.523 60 G N -1.273 107.528 108.800 0.001 0.000 2.213 60 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 60 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 60 G C 0.268 175.177 174.900 0.014 0.000 0.991 60 G CA 0.199 45.300 45.100 0.003 0.000 0.629 60 G HN 0.349 nan 8.290 nan 0.000 0.517 61 I N 2.004 122.586 120.570 0.019 0.000 2.499 61 I HA 0.462 4.633 4.170 0.000 0.000 0.296 61 I C 0.324 176.435 176.117 -0.011 0.000 0.992 61 I CA -0.560 60.754 61.300 0.023 0.000 1.297 61 I CB 1.596 39.614 38.000 0.030 0.000 1.410 61 I HN 0.025 nan 8.210 nan 0.000 0.507 62 T N 6.231 120.775 114.554 -0.016 0.000 2.767 62 T HA 0.628 4.978 4.350 0.000 0.000 0.284 62 T C -0.131 174.529 174.700 -0.067 0.000 0.973 62 T CA -0.379 61.700 62.100 -0.035 0.000 0.996 62 T CB 0.909 69.763 68.868 -0.022 0.000 0.927 62 T HN 0.312 nan 8.240 nan 0.000 0.456 63 I N 2.883 123.405 120.570 -0.081 0.000 2.468 63 I HA 0.285 4.455 4.170 0.000 0.000 0.284 63 I C -0.229 175.821 176.117 -0.111 0.000 1.038 63 I CA -1.057 60.171 61.300 -0.121 0.000 1.083 63 I CB 1.368 39.275 38.000 -0.155 0.000 1.223 63 I HN 0.502 nan 8.210 nan 0.000 0.443 64 N N 5.206 123.838 118.700 -0.114 0.000 2.434 64 N HA 0.151 4.891 4.740 0.000 0.000 0.268 64 N C -0.446 174.967 175.510 -0.162 0.000 1.256 64 N CA 0.508 53.493 53.050 -0.108 0.000 0.914 64 N CB 0.996 39.427 38.487 -0.093 0.000 1.088 64 N HN 0.574 nan 8.380 nan 0.000 0.478 65 T N 0.630 115.094 114.554 -0.150 0.000 2.952 65 T HA 0.571 4.921 4.350 0.000 0.000 0.305 65 T C -0.641 173.919 174.700 -0.234 0.000 1.064 65 T CA -0.674 61.281 62.100 -0.242 0.000 1.008 65 T CB 1.900 70.618 68.868 -0.251 0.000 1.078 65 T HN 0.499 nan 8.240 nan 0.000 0.459 66 A N 3.004 125.645 122.820 -0.298 0.000 2.342 66 A HA 0.795 5.115 4.320 0.000 0.000 0.323 66 A C -0.746 176.671 177.584 -0.278 0.000 1.125 66 A CA -0.735 51.192 52.037 -0.184 0.000 0.785 66 A CB 0.833 19.788 19.000 -0.075 0.000 1.221 66 A HN 0.901 nan 8.150 nan 0.000 0.463 67 H N 0.174 119.266 119.070 0.035 0.000 2.670 67 H HA 0.788 5.344 4.556 0.000 0.000 0.361 67 H C -1.215 174.168 175.328 0.091 0.000 1.169 67 H CA -0.686 55.401 56.048 0.065 0.000 1.198 67 H CB 2.117 31.900 29.762 0.036 0.000 1.700 67 H HN 0.449 nan 8.280 nan 0.000 0.542 68 V N 1.526 121.597 119.914 0.262 0.000 3.098 68 V HA 0.107 4.227 4.120 0.000 0.000 0.294 68 V C -1.104 175.082 176.094 0.153 0.000 1.351 68 V CA -0.745 61.671 62.300 0.193 0.000 0.999 68 V CB 3.009 34.949 31.823 0.194 0.000 1.104 68 V HN 0.733 nan 8.190 nan 0.000 0.438 69 E N 3.086 123.355 120.200 0.116 0.000 2.248 69 E HA 0.627 4.977 4.350 0.000 0.000 0.267 69 E C -1.924 174.746 176.600 0.116 0.000 0.877 69 E CA -0.320 56.110 56.400 0.048 0.000 0.759 69 E CB 2.686 32.432 29.700 0.077 0.000 1.182 69 E HN 0.646 nan 8.360 nan 0.000 0.418 70 Y N -0.931 119.482 120.300 0.188 0.000 2.615 70 Y HA 0.642 5.192 4.550 0.000 0.000 0.341 70 Y C -0.607 175.428 175.900 0.225 0.000 1.089 70 Y CA -1.233 56.960 58.100 0.155 0.000 1.049 70 Y CB 1.411 39.913 38.460 0.070 0.000 1.296 70 Y HN 0.286 nan 8.280 nan 0.000 0.470 71 E N 0.750 121.178 120.200 0.380 0.000 2.272 71 E HA 0.604 4.954 4.350 0.000 0.000 0.269 71 E C -1.160 175.592 176.600 0.253 0.000 0.877 71 E CA -0.808 55.706 56.400 0.191 0.000 0.755 71 E CB 2.267 32.000 29.700 0.055 0.000 1.192 71 E HN 0.887 nan 8.360 nan 0.000 0.422 72 T N -0.504 114.181 114.554 0.217 0.000 2.841 72 T HA 0.602 4.952 4.350 0.000 0.000 0.276 72 T C 1.144 175.916 174.700 0.119 0.000 1.003 72 T CA -0.082 62.179 62.100 0.269 0.000 0.995 72 T CB 1.241 70.326 68.868 0.360 0.000 1.260 72 T HN 0.407 nan 8.240 nan 0.000 0.581 73 A N 0.546 123.444 122.820 0.129 0.000 1.865 73 A HA -0.071 4.249 4.320 0.000 0.000 0.217 73 A C 2.275 179.867 177.584 0.014 0.000 1.191 73 A CA 2.159 54.228 52.037 0.053 0.000 0.623 73 A CB -1.077 17.955 19.000 0.054 0.000 0.826 73 A HN 0.941 nan 8.150 nan 0.000 0.444 74 K N -0.933 119.494 120.400 0.045 0.000 2.097 74 K HA -0.121 4.199 4.320 0.000 0.000 0.206 74 K C 0.558 177.114 176.600 -0.073 0.000 1.049 74 K CA 1.164 57.458 56.287 0.011 0.000 0.933 74 K CB 0.022 32.558 32.500 0.060 0.000 0.717 74 K HN 0.565 nan 8.250 nan 0.000 0.442 75 R N -2.083 118.333 120.500 -0.139 0.000 2.929 75 R HA 0.330 4.670 4.340 0.000 0.000 0.259 75 R C -1.115 174.903 176.300 -0.470 0.000 1.141 75 R CA -0.851 55.038 56.100 -0.351 0.000 0.991 75 R CB 0.827 30.757 30.300 -0.617 0.000 1.287 75 R HN 0.043 nan 8.270 nan 0.000 0.450 76 H N -0.100 118.760 119.070 -0.349 0.000 2.646 76 H HA 0.392 4.948 4.556 0.000 0.000 0.328 76 H C -1.341 173.711 175.328 -0.460 0.000 0.998 76 H CA -0.376 55.546 56.048 -0.211 0.000 1.225 76 H CB 0.955 30.739 29.762 0.037 0.000 1.457 76 H HN 0.297 nan 8.280 nan 0.000 0.505 77 Y N 1.431 121.677 120.300 -0.090 0.000 2.364 77 Y HA 0.316 4.866 4.550 0.000 0.000 0.340 77 Y C -0.035 175.680 175.900 -0.308 0.000 0.975 77 Y CA -0.959 56.940 58.100 -0.335 0.000 1.089 77 Y CB 1.816 39.963 38.460 -0.521 0.000 1.192 77 Y HN 0.516 nan 8.280 nan 0.000 0.454 78 S N 1.781 117.448 115.700 -0.055 0.000 2.451 78 S HA 0.535 5.005 4.470 0.000 0.000 0.301 78 S C -1.217 173.440 174.600 0.094 0.000 1.116 78 S CA -0.768 57.488 58.200 0.093 0.000 1.093 78 S CB 1.131 64.491 63.200 0.267 0.000 1.017 78 S HN 0.813 nan 8.310 nan 0.000 0.482 79 H N 1.467 120.539 119.070 0.004 0.000 2.744 79 H HA 0.618 5.174 4.556 0.000 0.000 0.339 79 H C -0.816 174.550 175.328 0.064 0.000 1.004 79 H CA -0.855 55.215 56.048 0.036 0.000 1.257 79 H CB 1.090 30.894 29.762 0.070 0.000 1.552 79 H HN 0.637 nan 8.280 nan 0.000 0.522 80 V N 3.026 122.855 119.914 -0.142 0.000 2.863 80 V HA 0.433 4.553 4.120 0.000 0.000 0.307 80 V C -0.128 175.850 176.094 -0.193 0.000 1.061 80 V CA -0.660 61.520 62.300 -0.200 0.000 1.024 80 V CB 1.584 33.245 31.823 -0.271 0.000 1.049 80 V HN 0.938 nan 8.190 nan 0.000 0.471 81 D N 0.463 120.775 120.400 -0.146 0.000 2.931 81 D HA 0.535 5.175 4.640 0.000 0.000 0.215 81 D C -1.135 175.064 176.300 -0.168 0.000 1.297 81 D CA -0.155 53.821 54.000 -0.039 0.000 0.892 81 D CB 1.416 42.285 40.800 0.116 0.000 1.642 81 D HN 0.850 nan 8.370 nan 0.000 0.560 82 C N 4.226 123.355 119.300 -0.285 0.000 2.562 82 C HA 0.618 5.078 4.460 0.000 0.000 0.332 82 C C -1.338 173.637 174.990 -0.026 0.000 1.201 82 C CA -1.247 57.573 59.018 -0.331 0.000 1.803 82 C CB 1.571 28.907 27.740 -0.673 0.000 2.328 82 C HN 0.580 nan 8.230 nan 0.000 0.500 83 P HA 0.151 nan 4.420 nan 0.000 0.219 83 P C 0.506 177.856 177.300 0.083 0.000 1.154 83 P CA 1.117 64.231 63.100 0.024 0.000 0.826 83 P CB 0.197 31.878 31.700 -0.030 0.000 0.795 84 G N -2.080 106.766 108.800 0.075 0.000 2.481 84 G HA2 0.240 4.201 3.960 0.000 0.000 0.315 84 G HA3 0.240 4.201 3.960 0.000 0.000 0.315 84 G C -0.116 174.911 174.900 0.212 0.000 1.231 84 G CA -0.178 44.986 45.100 0.107 0.000 0.968 84 G HN -0.027 nan 8.290 nan 0.000 0.482 85 H N 1.557 120.682 119.070 0.090 0.000 2.422 85 H HA -0.085 4.471 4.556 0.000 0.000 0.298 85 H C 2.456 177.848 175.328 0.106 0.000 1.098 85 H CA 2.584 58.711 56.048 0.131 0.000 1.315 85 H CB 0.062 29.819 29.762 -0.008 0.000 1.382 85 H HN 0.478 nan 8.280 nan 0.000 0.523 86 A N 0.599 123.362 122.820 -0.096 0.000 1.877 86 A HA -0.185 4.135 4.320 0.000 0.000 0.216 86 A C 2.191 179.634 177.584 -0.235 0.000 1.186 86 A CA 1.714 53.622 52.037 -0.214 0.000 0.620 86 A CB -0.518 18.405 19.000 -0.128 0.000 0.822 86 A HN 0.540 nan 8.150 nan 0.000 0.443 87 D N -1.019 119.284 120.400 -0.161 0.000 2.133 87 D HA -0.207 4.433 4.640 0.000 0.000 0.195 87 D C 1.705 177.804 176.300 -0.335 0.000 0.997 87 D CA 1.705 55.557 54.000 -0.247 0.000 0.840 87 D CB -0.464 40.183 40.800 -0.254 0.000 0.947 87 D HN 0.638 nan 8.370 nan 0.000 0.452 88 Y N 1.125 121.276 120.300 -0.249 0.000 2.145 88 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 88 Y C 2.579 178.274 175.900 -0.341 0.000 1.145 88 Y CA 0.601 58.507 58.100 -0.323 0.000 1.148 88 Y CB -0.288 37.888 38.460 -0.475 0.000 0.981 88 Y HN -0.013 nan 8.280 nan 0.000 0.507 89 I N 0.203 120.631 120.570 -0.237 0.000 2.179 89 I HA -0.309 3.861 4.170 0.000 0.000 0.242 89 I C 2.073 178.016 176.117 -0.291 0.000 1.088 89 I CA 1.655 62.799 61.300 -0.260 0.000 1.357 89 I CB -1.010 36.788 38.000 -0.337 0.000 1.051 89 I HN 0.291 nan 8.210 nan 0.000 0.409 90 K N 0.776 120.937 120.400 -0.398 0.000 1.973 90 K HA -0.203 4.117 4.320 0.000 0.000 0.212 90 K C 2.040 178.480 176.600 -0.265 0.000 1.047 90 K CA 1.467 57.499 56.287 -0.425 0.000 0.937 90 K CB -0.480 31.750 32.500 -0.449 0.000 0.721 90 K HN 0.315 nan 8.250 nan 0.000 0.440 91 N N 1.276 119.823 118.700 -0.256 0.000 2.027 91 N HA -0.222 4.518 4.740 0.000 0.000 0.200 91 N C 1.835 177.251 175.510 -0.157 0.000 1.042 91 N CA 1.955 54.879 53.050 -0.211 0.000 0.871 91 N CB -0.124 38.193 38.487 -0.282 0.000 1.063 91 N HN 0.179 nan 8.380 nan 0.000 0.438 92 M N 0.039 119.548 119.600 -0.152 0.000 2.267 92 M HA -0.162 4.318 4.480 0.000 0.000 0.263 92 M C 2.078 178.329 176.300 -0.081 0.000 1.063 92 M CA 1.199 56.441 55.300 -0.096 0.000 1.090 92 M CB -0.198 32.355 32.600 -0.078 0.000 1.392 92 M HN 0.233 nan 8.290 nan 0.000 0.422 93 I N -0.502 120.005 120.570 -0.105 0.000 2.429 93 I HA -0.166 4.004 4.170 0.000 0.000 0.247 93 I C 2.465 178.525 176.117 -0.094 0.000 1.099 93 I CA 1.363 62.608 61.300 -0.092 0.000 1.422 93 I CB -0.143 37.802 38.000 -0.090 0.000 1.112 93 I HN 0.320 nan 8.210 nan 0.000 0.430 94 T N -1.306 113.190 114.554 -0.097 0.000 3.118 94 T HA 0.099 4.449 4.350 0.000 0.000 0.260 94 T C 1.485 176.150 174.700 -0.057 0.000 1.139 94 T CA 0.406 62.460 62.100 -0.076 0.000 1.085 94 T CB -0.436 68.392 68.868 -0.067 0.000 0.934 94 T HN 0.491 nan 8.240 nan 0.000 0.518 95 G N 1.254 110.018 108.800 -0.060 0.000 2.371 95 G HA2 -0.088 3.872 3.960 0.000 0.000 0.299 95 G HA3 -0.088 3.872 3.960 0.000 0.000 0.299 95 G C 0.986 175.870 174.900 -0.027 0.000 1.014 95 G CA 0.186 45.264 45.100 -0.037 0.000 1.097 95 G HN 0.943 nan 8.290 nan 0.000 0.512 96 A N -0.394 122.401 122.820 -0.041 0.000 1.873 96 A HA 0.395 4.715 4.320 0.000 0.000 0.218 96 A C 1.801 179.391 177.584 0.009 0.000 1.193 96 A CA 2.286 54.310 52.037 -0.021 0.000 0.629 96 A CB -0.097 18.879 19.000 -0.040 0.000 0.826 96 A HN 2.331 nan 8.150 nan 0.000 0.447 97 A N -0.256 122.568 122.820 0.007 0.000 2.330 97 A HA 0.585 4.905 4.320 0.000 0.000 0.313 97 A C -0.612 176.978 177.584 0.011 0.000 1.124 97 A CA -0.592 51.467 52.037 0.037 0.000 0.774 97 A CB 0.760 19.808 19.000 0.080 0.000 1.198 97 A HN 0.389 nan 8.150 nan 0.000 0.465 98 Q N 3.002 122.819 119.800 0.027 0.000 2.322 98 Q HA 0.311 4.651 4.340 0.000 0.000 0.256 98 Q C -0.527 175.492 176.000 0.032 0.000 0.960 98 Q CA -0.022 55.796 55.803 0.025 0.000 0.934 98 Q CB 1.339 30.097 28.738 0.034 0.000 1.200 98 Q HN 0.773 nan 8.270 nan 0.000 0.435 99 M N 2.437 122.051 119.600 0.024 0.000 2.238 99 M HA 0.021 4.501 4.480 0.000 0.000 0.350 99 M C 0.421 176.756 176.300 0.057 0.000 1.321 99 M CA 0.226 55.544 55.300 0.031 0.000 1.097 99 M CB 0.438 33.049 32.600 0.019 0.000 1.713 99 M HN 0.442 nan 8.290 nan 0.000 0.455 100 D N 1.745 122.185 120.400 0.066 0.000 2.301 100 D HA 0.188 4.828 4.640 0.000 0.000 0.206 100 D C 0.747 177.118 176.300 0.120 0.000 0.979 100 D CA 0.660 54.712 54.000 0.088 0.000 0.874 100 D CB 0.745 41.593 40.800 0.079 0.000 0.968 100 D HN 0.823 nan 8.370 nan 0.000 0.510 101 G N -0.533 108.334 108.800 0.111 0.000 2.646 101 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 101 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 101 G C -1.808 173.134 174.900 0.070 0.000 1.445 101 G CA -0.167 45.011 45.100 0.131 0.000 0.814 101 G HN 0.141 nan 8.290 nan 0.000 0.495 102 A N -0.111 122.736 122.820 0.045 0.000 2.454 102 A HA 0.831 5.151 4.320 0.000 0.000 0.302 102 A C -0.923 176.664 177.584 0.005 0.000 1.079 102 A CA -0.659 51.378 52.037 0.001 0.000 0.731 102 A CB 1.311 20.294 19.000 -0.030 0.000 1.299 102 A HN 0.738 nan 8.150 nan 0.000 0.413 103 I N 2.019 122.597 120.570 0.013 0.000 2.330 103 I HA 0.217 4.387 4.170 0.000 0.000 0.286 103 I C -0.634 175.504 176.117 0.035 0.000 1.025 103 I CA -0.549 60.775 61.300 0.039 0.000 1.197 103 I CB 1.325 39.370 38.000 0.075 0.000 1.358 103 I HN 0.521 nan 8.210 nan 0.000 0.467 104 L N 9.226 130.458 121.223 0.015 0.000 2.325 104 L HA 0.339 4.679 4.340 0.000 0.000 0.284 104 L C -0.275 176.643 176.870 0.079 0.000 1.089 104 L CA 0.072 54.923 54.840 0.019 0.000 0.836 104 L CB 0.792 42.829 42.059 -0.037 0.000 1.184 104 L HN 0.276 nan 8.230 nan 0.000 0.444 105 V N 6.086 126.066 119.914 0.109 0.000 2.439 105 V HA 0.554 4.674 4.120 0.000 0.000 0.282 105 V C -0.092 176.112 176.094 0.182 0.000 1.039 105 V CA -0.650 61.754 62.300 0.174 0.000 0.913 105 V CB 1.481 33.419 31.823 0.192 0.000 0.983 105 V HN 0.508 nan 8.190 nan 0.000 0.460 106 V N 2.953 122.938 119.914 0.120 0.000 2.656 106 V HA 0.414 4.534 4.120 0.000 0.000 0.307 106 V C 0.202 176.155 176.094 -0.235 0.000 1.051 106 V CA -0.559 61.774 62.300 0.054 0.000 0.893 106 V CB 2.104 33.928 31.823 0.001 0.000 0.999 106 V HN 0.873 nan 8.190 nan 0.000 0.426 107 S N 2.823 118.055 115.700 -0.781 0.000 2.510 107 S HA 0.364 4.834 4.470 0.000 0.000 0.279 107 S C 1.363 175.751 174.600 -0.353 0.000 1.284 107 S CA 0.154 57.979 58.200 -0.626 0.000 1.059 107 S CB 1.091 63.749 63.200 -0.904 0.000 0.901 107 S HN 1.079 nan 8.310 nan 0.000 0.491 108 A N 5.072 127.755 122.820 -0.229 0.000 2.015 108 A HA 0.136 4.456 4.320 0.000 0.000 0.219 108 A C 2.250 179.750 177.584 -0.140 0.000 1.163 108 A CA 1.541 53.480 52.037 -0.163 0.000 0.646 108 A CB -0.921 17.995 19.000 -0.139 0.000 0.806 108 A HN 1.106 nan 8.150 nan 0.000 0.448 109 A N -0.610 122.119 122.820 -0.153 0.000 1.970 109 A HA -0.024 4.296 4.320 0.000 0.000 0.216 109 A C 1.534 179.048 177.584 -0.116 0.000 1.170 109 A CA 1.711 53.678 52.037 -0.116 0.000 0.645 109 A CB -0.148 18.790 19.000 -0.104 0.000 0.816 109 A HN 0.392 nan 8.150 nan 0.000 0.447 110 D N -2.079 118.223 120.400 -0.163 0.000 2.454 110 D HA 0.367 5.007 4.640 0.000 0.000 0.214 110 D C 1.135 177.370 176.300 -0.107 0.000 1.088 110 D CA 1.182 55.109 54.000 -0.122 0.000 0.855 110 D CB 0.523 41.263 40.800 -0.101 0.000 1.025 110 D HN 0.588 nan 8.370 nan 0.000 0.502 111 G N 1.663 110.382 108.800 -0.134 0.000 2.782 111 G HA2 -0.189 3.771 3.960 0.000 0.000 0.228 111 G HA3 -0.189 3.771 3.960 0.000 0.000 0.228 111 G C -2.577 172.307 174.900 -0.027 0.000 1.372 111 G CA -0.856 44.194 45.100 -0.083 0.000 0.862 111 G HN -0.003 nan 8.290 nan 0.000 0.547 112 P HA 0.375 nan 4.420 nan 0.000 0.269 112 P C 0.080 177.373 177.300 -0.013 0.000 1.215 112 P CA 0.299 63.418 63.100 0.031 0.000 0.780 112 P CB 0.615 32.322 31.700 0.012 0.000 0.898 113 M N 1.449 121.010 119.600 -0.064 0.000 2.907 113 M HA 0.293 4.773 4.480 0.000 0.000 0.282 113 M C -1.874 174.362 176.300 -0.106 0.000 1.259 113 M CA -2.244 52.926 55.300 -0.215 0.000 0.753 113 M CB 0.928 33.119 32.600 -0.682 0.000 1.744 113 M HN -0.017 nan 8.290 nan 0.000 0.434 114 P HA -0.082 nan 4.420 nan 0.000 0.215 114 P C 1.134 178.364 177.300 -0.117 0.000 1.157 114 P CA 1.746 64.822 63.100 -0.039 0.000 0.863 114 P CB 0.067 31.759 31.700 -0.014 0.000 0.787 115 Q N -1.168 118.545 119.800 -0.145 0.000 2.170 115 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 115 Q C 2.055 177.660 176.000 -0.657 0.000 0.976 115 Q CA 1.659 57.030 55.803 -0.720 0.000 0.858 115 Q CB -0.922 27.090 28.738 -1.210 0.000 0.907 115 Q HN 0.263 nan 8.270 nan 0.000 0.433 116 T N 0.925 115.300 114.554 -0.298 0.000 2.635 116 T HA -0.255 4.095 4.350 0.000 0.000 0.267 116 T C 1.698 176.319 174.700 -0.132 0.000 1.040 116 T CA 1.696 63.677 62.100 -0.200 0.000 1.156 116 T CB -0.254 68.577 68.868 -0.062 0.000 0.863 116 T HN 0.323 nan 8.240 nan 0.000 0.430 117 R N 0.945 121.395 120.500 -0.084 0.000 2.092 117 R HA -0.082 4.258 4.340 0.000 0.000 0.231 117 R C 2.302 178.539 176.300 -0.106 0.000 1.119 117 R CA 1.412 57.495 56.100 -0.028 0.000 0.970 117 R CB -0.102 30.218 30.300 0.033 0.000 0.864 117 R HN 0.517 nan 8.270 nan 0.000 0.440 118 E N -0.391 119.740 120.200 -0.114 0.000 2.031 118 E HA -0.221 4.129 4.350 0.000 0.000 0.193 118 E C 1.923 178.567 176.600 0.073 0.000 0.994 118 E CA 1.695 58.080 56.400 -0.024 0.000 0.800 118 E CB -0.275 29.472 29.700 0.078 0.000 0.752 118 E HN 0.645 nan 8.360 nan 0.000 0.447 119 H N 0.376 119.416 119.070 -0.050 0.000 2.390 119 H HA -0.148 4.408 4.556 0.000 0.000 0.298 119 H C 2.335 177.624 175.328 -0.066 0.000 1.106 119 H CA 0.950 56.964 56.048 -0.057 0.000 1.297 119 H CB -0.098 29.599 29.762 -0.108 0.000 1.375 119 H HN 0.165 nan 8.280 nan 0.000 0.509 120 I N 0.376 120.969 120.570 0.037 0.000 2.142 120 I HA -0.275 3.895 4.170 0.000 0.000 0.240 120 I C 2.585 178.694 176.117 -0.014 0.000 1.078 120 I CA 0.845 62.171 61.300 0.042 0.000 1.343 120 I CB -0.238 37.805 38.000 0.073 0.000 1.046 120 I HN 0.177 nan 8.210 nan 0.000 0.405 121 L N 0.955 121.932 121.223 -0.411 0.000 1.989 121 L HA -0.230 4.110 4.340 0.000 0.000 0.211 121 L C 2.387 179.192 176.870 -0.109 0.000 1.071 121 L CA 1.877 56.420 54.840 -0.496 0.000 0.749 121 L CB -0.597 41.071 42.059 -0.651 0.000 0.890 121 L HN 0.115 nan 8.230 nan 0.000 0.431 122 L N -0.567 120.632 121.223 -0.040 0.000 1.971 122 L HA -0.278 4.062 4.340 0.000 0.000 0.215 122 L C 2.714 179.614 176.870 0.050 0.000 1.072 122 L CA 1.608 56.453 54.840 0.009 0.000 0.758 122 L CB -0.941 41.127 42.059 0.014 0.000 0.889 122 L HN 0.450 nan 8.230 nan 0.000 0.433 123 A N 0.003 122.875 122.820 0.088 0.000 1.958 123 A HA -0.325 3.995 4.320 0.000 0.000 0.221 123 A C 2.278 180.022 177.584 0.267 0.000 1.178 123 A CA 2.396 54.527 52.037 0.157 0.000 0.642 123 A CB -0.614 18.473 19.000 0.145 0.000 0.816 123 A HN 0.413 nan 8.150 nan 0.000 0.453 124 R N 0.042 120.705 120.500 0.272 0.000 2.073 124 R HA -0.101 4.239 4.340 0.000 0.000 0.229 124 R C 2.270 178.597 176.300 0.046 0.000 1.120 124 R CA 1.955 58.112 56.100 0.095 0.000 0.967 124 R CB -0.533 29.696 30.300 -0.119 0.000 0.862 124 R HN 0.720 nan 8.270 nan 0.000 0.436 125 Q N -0.381 119.445 119.800 0.043 0.000 2.020 125 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 125 Q C 2.026 178.055 176.000 0.049 0.000 0.982 125 Q CA 1.637 57.464 55.803 0.040 0.000 0.838 125 Q CB -0.375 28.382 28.738 0.032 0.000 0.899 125 Q HN 0.196 nan 8.270 nan 0.000 0.423 126 V N 0.560 120.502 119.914 0.048 0.000 3.241 126 V HA -0.074 4.046 4.120 0.000 0.000 0.269 126 V C 1.361 177.491 176.094 0.060 0.000 1.151 126 V CA 1.565 63.891 62.300 0.043 0.000 1.158 126 V CB -0.502 31.336 31.823 0.025 0.000 0.764 126 V HN 0.757 nan 8.190 nan 0.000 0.508 127 G N -0.594 108.254 108.800 0.080 0.000 2.157 127 G HA2 -0.223 3.737 3.960 0.000 0.000 0.239 127 G HA3 -0.223 3.737 3.960 0.000 0.000 0.239 127 G C 0.212 175.190 174.900 0.129 0.000 0.982 127 G CA 0.037 45.192 45.100 0.091 0.000 0.650 127 G HN 0.432 nan 8.290 nan 0.000 0.527 128 V N 1.097 121.105 119.914 0.157 0.000 2.625 128 V HA 0.061 4.181 4.120 0.000 0.000 0.305 128 V C 0.013 176.261 176.094 0.257 0.000 1.055 128 V CA 0.687 63.094 62.300 0.178 0.000 1.209 128 V CB 0.882 32.790 31.823 0.143 0.000 0.877 128 V HN 0.227 nan 8.190 nan 0.000 0.489 129 P HA 0.073 nan 4.420 nan 0.000 0.227 129 P C -0.505 177.021 177.300 0.377 0.000 1.161 129 P CA 0.814 64.073 63.100 0.265 0.000 0.788 129 P CB 0.222 32.047 31.700 0.209 0.000 0.822 130 Y N -1.122 119.263 120.300 0.141 0.000 2.474 130 Y HA 0.374 4.924 4.550 0.000 0.000 0.326 130 Y C -1.323 174.557 175.900 -0.032 0.000 1.160 130 Y CA -1.071 57.088 58.100 0.099 0.000 1.056 130 Y CB 1.327 39.867 38.460 0.132 0.000 1.330 130 Y HN -0.346 nan 8.280 nan 0.000 0.447 131 I N 5.517 125.800 120.570 -0.478 0.000 2.562 131 I HA 0.672 4.843 4.170 0.000 0.000 0.301 131 I C -1.101 174.877 176.117 -0.231 0.000 1.003 131 I CA -1.280 59.795 61.300 -0.375 0.000 1.127 131 I CB 1.818 39.430 38.000 -0.647 0.000 1.304 131 I HN 0.282 nan 8.210 nan 0.000 0.446 132 V N 5.692 125.573 119.914 -0.054 0.000 2.760 132 V HA 0.396 4.516 4.120 0.000 0.000 0.309 132 V C -0.313 175.783 176.094 0.004 0.000 1.077 132 V CA -0.609 61.701 62.300 0.018 0.000 0.910 132 V CB 2.848 34.743 31.823 0.120 0.000 1.008 132 V HN 0.425 nan 8.190 nan 0.000 0.424 133 V N 4.712 124.626 119.914 0.000 0.000 2.547 133 V HA 0.523 4.643 4.120 0.000 0.000 0.299 133 V C -0.804 175.358 176.094 0.113 0.000 1.040 133 V CA -0.587 61.731 62.300 0.030 0.000 0.913 133 V CB 1.752 33.563 31.823 -0.021 0.000 0.992 133 V HN 0.717 nan 8.190 nan 0.000 0.449 134 F N 5.272 125.209 119.950 -0.022 0.000 2.500 134 F HA 0.573 5.100 4.527 0.000 0.000 0.349 134 F C -0.046 175.743 175.800 -0.019 0.000 1.127 134 F CA -0.767 57.223 58.000 -0.016 0.000 0.998 134 F CB 1.463 40.456 39.000 -0.011 0.000 1.237 134 F HN 0.525 nan 8.300 nan 0.000 0.439 135 M N 7.553 126.915 119.600 -0.397 0.000 2.220 135 M HA 0.190 4.670 4.480 0.000 0.000 0.343 135 M C -0.657 175.282 176.300 -0.602 0.000 1.470 135 M CA 0.378 55.462 55.300 -0.359 0.000 1.161 135 M CB -0.085 32.335 32.600 -0.299 0.000 1.737 135 M HN 0.735 nan 8.290 nan 0.000 0.464 136 N N 3.703 122.246 118.700 -0.262 0.000 2.518 136 N HA 0.314 5.054 4.740 0.000 0.000 0.284 136 N C -0.406 175.036 175.510 -0.114 0.000 1.230 136 N CA -0.219 52.767 53.050 -0.106 0.000 0.941 136 N CB 1.164 39.805 38.487 0.256 0.000 1.219 136 N HN 0.814 nan 8.380 nan 0.000 0.560 137 K N -0.470 119.880 120.400 -0.084 0.000 3.500 137 K HA -0.138 4.182 4.320 0.000 0.000 0.313 137 K C 0.934 177.466 176.600 -0.114 0.000 1.338 137 K CA 0.461 56.680 56.287 -0.114 0.000 0.963 137 K CB -1.451 30.981 32.500 -0.114 0.000 1.267 137 K HN 0.332 nan 8.250 nan 0.000 0.448 138 V N 2.151 122.002 119.914 -0.105 0.000 2.764 138 V HA -0.287 3.834 4.120 0.000 0.000 0.261 138 V C 1.854 177.943 176.094 -0.009 0.000 1.108 138 V CA 2.426 64.692 62.300 -0.057 0.000 1.129 138 V CB -0.411 31.401 31.823 -0.019 0.000 0.701 138 V HN 0.452 nan 8.190 nan 0.000 0.495 139 D N -1.216 119.149 120.400 -0.058 0.000 2.378 139 D HA -0.143 4.497 4.640 0.000 0.000 0.227 139 D C 1.564 177.842 176.300 -0.036 0.000 1.012 139 D CA 0.577 54.558 54.000 -0.032 0.000 0.905 139 D CB -0.051 40.634 40.800 -0.191 0.000 0.895 139 D HN 0.503 nan 8.370 nan 0.000 0.532 140 M N 0.178 119.747 119.600 -0.052 0.000 2.371 140 M HA 0.154 4.634 4.480 0.000 0.000 0.246 140 M C -0.228 176.051 176.300 -0.035 0.000 1.103 140 M CA 0.122 55.393 55.300 -0.049 0.000 1.010 140 M CB 1.526 34.087 32.600 -0.065 0.000 1.457 140 M HN -0.216 nan 8.290 nan 0.000 0.486 141 V N 0.454 120.352 119.914 -0.026 0.000 2.524 141 V HA 0.195 4.315 4.120 0.000 0.000 0.297 141 V C -0.455 175.635 176.094 -0.007 0.000 1.035 141 V CA -0.596 61.690 62.300 -0.022 0.000 0.867 141 V CB 1.744 33.544 31.823 -0.038 0.000 1.004 141 V HN 0.045 nan 8.190 nan 0.000 0.426 142 D N 1.038 121.435 120.400 -0.004 0.000 2.149 142 D HA -0.019 4.621 4.640 0.000 0.000 0.206 142 D C 0.924 177.220 176.300 -0.008 0.000 0.967 142 D CA 0.879 54.880 54.000 0.001 0.000 0.848 142 D CB 0.180 40.981 40.800 0.001 0.000 0.998 142 D HN 0.604 nan 8.370 nan 0.000 0.474 143 D N 1.408 121.800 120.400 -0.013 0.000 2.368 143 D HA -0.035 4.605 4.640 0.000 0.000 0.268 143 D C -1.497 174.791 176.300 -0.020 0.000 1.298 143 D CA -1.238 52.753 54.000 -0.016 0.000 0.938 143 D CB 1.365 42.154 40.800 -0.017 0.000 1.101 143 D HN 0.059 nan 8.370 nan 0.000 0.509 144 P HA -0.134 nan 4.420 nan 0.000 0.225 144 P C 1.138 178.425 177.300 -0.023 0.000 1.148 144 P CA 0.639 63.726 63.100 -0.021 0.000 0.779 144 P CB 0.484 32.173 31.700 -0.019 0.000 0.780 145 E N 0.006 120.194 120.200 -0.021 0.000 2.106 145 E HA -0.097 4.253 4.350 0.000 0.000 0.192 145 E C 2.102 178.687 176.600 -0.025 0.000 0.984 145 E CA 0.807 57.195 56.400 -0.021 0.000 0.806 145 E CB -0.310 29.379 29.700 -0.018 0.000 0.750 145 E HN 0.254 nan 8.360 nan 0.000 0.458 146 L N 0.303 121.510 121.223 -0.028 0.000 1.994 146 L HA -0.214 4.127 4.340 0.000 0.000 0.208 146 L C 2.594 179.440 176.870 -0.041 0.000 1.071 146 L CA 0.894 55.714 54.840 -0.034 0.000 0.745 146 L CB -0.549 41.489 42.059 -0.035 0.000 0.892 146 L HN 0.153 nan 8.230 nan 0.000 0.431 147 L N -0.443 120.755 121.223 -0.042 0.000 2.187 147 L HA -0.219 4.121 4.340 0.000 0.000 0.213 147 L C 2.049 178.890 176.870 -0.048 0.000 1.100 147 L CA 1.061 55.870 54.840 -0.051 0.000 0.765 147 L CB -0.666 41.364 42.059 -0.049 0.000 0.904 147 L HN 0.237 nan 8.230 nan 0.000 0.437 148 D N -0.370 120.008 120.400 -0.037 0.000 2.162 148 D HA -0.102 4.538 4.640 0.000 0.000 0.203 148 D C 2.080 178.361 176.300 -0.031 0.000 0.967 148 D CA 0.769 54.750 54.000 -0.032 0.000 0.840 148 D CB -0.091 40.694 40.800 -0.025 0.000 0.972 148 D HN 0.156 nan 8.370 nan 0.000 0.482 149 L N 0.897 122.101 121.223 -0.032 0.000 1.970 149 L HA -0.177 4.163 4.340 0.000 0.000 0.212 149 L C 2.191 179.040 176.870 -0.034 0.000 1.071 149 L CA 1.589 56.411 54.840 -0.030 0.000 0.751 149 L CB -0.773 41.267 42.059 -0.030 0.000 0.889 149 L HN -0.121 nan 8.230 nan 0.000 0.432 150 V N 0.387 120.274 119.914 -0.045 0.000 2.282 150 V HA -0.370 3.750 4.120 0.000 0.000 0.249 150 V C 2.678 178.745 176.094 -0.046 0.000 1.057 150 V CA 2.207 64.476 62.300 -0.051 0.000 1.032 150 V CB -0.943 30.837 31.823 -0.071 0.000 0.645 150 V HN 0.738 nan 8.190 nan 0.000 0.447 151 E N -0.251 119.920 120.200 -0.048 0.000 2.085 151 E HA -0.258 4.092 4.350 0.000 0.000 0.194 151 E C 2.234 178.816 176.600 -0.030 0.000 0.994 151 E CA 1.745 58.118 56.400 -0.045 0.000 0.801 151 E CB -0.127 29.546 29.700 -0.045 0.000 0.743 151 E HN 0.465 nan 8.360 nan 0.000 0.453 152 M N 0.610 120.194 119.600 -0.025 0.000 2.229 152 M HA -0.088 4.392 4.480 0.000 0.000 0.264 152 M C 1.961 178.254 176.300 -0.012 0.000 1.063 152 M CA 1.285 56.575 55.300 -0.016 0.000 1.114 152 M CB -0.758 31.833 32.600 -0.015 0.000 1.387 152 M HN 0.185 nan 8.290 nan 0.000 0.420 153 E N 0.405 120.595 120.200 -0.015 0.000 2.038 153 E HA -0.160 4.190 4.350 0.000 0.000 0.195 153 E C 2.205 178.806 176.600 0.002 0.000 1.000 153 E CA 1.445 57.839 56.400 -0.009 0.000 0.803 153 E CB -0.323 29.367 29.700 -0.015 0.000 0.750 153 E HN 0.273 nan 8.360 nan 0.000 0.448 154 V N 1.966 121.877 119.914 -0.005 0.000 2.233 154 V HA -0.309 3.811 4.120 0.000 0.000 0.247 154 V C 2.341 178.442 176.094 0.012 0.000 1.050 154 V CA 2.300 64.602 62.300 0.002 0.000 1.010 154 V CB -0.691 31.123 31.823 -0.014 0.000 0.637 154 V HN 0.277 nan 8.190 nan 0.000 0.444 155 R N 0.294 120.795 120.500 0.001 0.000 2.139 155 R HA -0.260 4.080 4.340 0.000 0.000 0.243 155 R C 1.954 178.269 176.300 0.024 0.000 1.145 155 R CA 2.115 58.220 56.100 0.010 0.000 0.976 155 R CB -0.716 29.586 30.300 0.002 0.000 0.866 155 R HN 0.602 nan 8.270 nan 0.000 0.449 156 D N 0.770 121.179 120.400 0.016 0.000 2.117 156 D HA -0.060 4.581 4.640 0.000 0.000 0.198 156 D C 1.956 178.270 176.300 0.023 0.000 0.982 156 D CA 0.702 54.708 54.000 0.010 0.000 0.828 156 D CB 0.099 40.898 40.800 -0.002 0.000 0.967 156 D HN 0.102 nan 8.370 nan 0.000 0.464 157 L N -0.007 121.248 121.223 0.054 0.000 1.989 157 L HA -0.191 4.149 4.340 0.000 0.000 0.211 157 L C 2.490 179.473 176.870 0.187 0.000 1.071 157 L CA 0.908 55.819 54.840 0.118 0.000 0.749 157 L CB -0.470 41.679 42.059 0.150 0.000 0.890 157 L HN 0.198 nan 8.230 nan 0.000 0.431 158 L N -0.391 120.941 121.223 0.182 0.000 2.187 158 L HA -0.222 4.118 4.340 0.000 0.000 0.213 158 L C 2.173 179.184 176.870 0.234 0.000 1.100 158 L CA 0.853 55.867 54.840 0.290 0.000 0.765 158 L CB -0.563 41.601 42.059 0.175 0.000 0.904 158 L HN 0.342 nan 8.230 nan 0.000 0.437 159 N N -0.339 118.421 118.700 0.099 0.000 2.270 159 N HA -0.138 4.603 4.740 0.000 0.000 0.181 159 N C 1.840 177.320 175.510 -0.050 0.000 1.016 159 N CA 0.845 53.915 53.050 0.033 0.000 0.870 159 N CB -0.022 38.471 38.487 0.010 0.000 0.979 159 N HN 0.407 nan 8.380 nan 0.000 0.431 160 Q N -0.988 118.744 119.800 -0.114 0.000 2.167 160 Q HA -0.073 4.268 4.340 0.000 0.000 0.202 160 Q C 0.348 175.990 176.000 -0.598 0.000 0.970 160 Q CA 1.059 56.643 55.803 -0.366 0.000 0.855 160 Q CB -0.018 28.444 28.738 -0.460 0.000 0.911 160 Q HN 0.482 nan 8.270 nan 0.000 0.438 161 Y N -0.034 120.273 120.300 0.012 0.000 2.683 161 Y HA 0.144 4.694 4.550 0.000 0.000 0.297 161 Y C -0.171 175.566 175.900 -0.272 0.000 1.147 161 Y CA -0.015 58.043 58.100 -0.069 0.000 1.274 161 Y CB 0.127 38.601 38.460 0.023 0.000 1.143 161 Y HN 0.107 nan 8.280 nan 0.000 0.527 162 E N -2.869 117.254 120.200 -0.128 0.000 4.028 162 E HA -0.241 4.109 4.350 0.000 0.000 0.343 162 E C -0.328 176.152 176.600 -0.199 0.000 0.700 162 E CA 0.524 56.817 56.400 -0.178 0.000 1.288 162 E CB -1.717 27.869 29.700 -0.190 0.000 1.677 162 E HN 0.253 nan 8.360 nan 0.000 0.424 163 F N 1.328 121.294 119.950 0.027 0.000 2.490 163 F HA 0.206 4.733 4.527 0.000 0.000 0.336 163 F C -1.427 174.353 175.800 -0.034 0.000 1.178 163 F CA -1.609 56.373 58.000 -0.030 0.000 1.301 163 F CB 0.031 38.996 39.000 -0.058 0.000 1.175 163 F HN -0.225 nan 8.300 nan 0.000 0.593 164 P HA 0.111 nan 4.420 nan 0.000 0.238 164 P C 0.640 177.981 177.300 0.067 0.000 1.794 164 P CA 0.132 63.291 63.100 0.100 0.000 1.088 164 P CB 0.101 31.882 31.700 0.136 0.000 1.923 165 G N 2.281 111.121 108.800 0.068 0.000 2.448 165 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 165 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 165 G C 1.104 176.018 174.900 0.024 0.000 1.127 165 G CA 0.341 45.463 45.100 0.036 0.000 0.766 165 G HN 0.232 nan 8.290 nan 0.000 0.552 166 D N 0.298 120.721 120.400 0.038 0.000 2.178 166 D HA -0.024 4.616 4.640 0.000 0.000 0.202 166 D C 2.348 178.675 176.300 0.046 0.000 0.974 166 D CA 0.753 54.774 54.000 0.036 0.000 0.841 166 D CB 0.057 40.882 40.800 0.041 0.000 0.953 166 D HN 0.455 nan 8.370 nan 0.000 0.478 167 E N -0.010 120.232 120.200 0.070 0.000 2.307 167 E HA 0.021 4.371 4.350 0.000 0.000 0.195 167 E C 1.020 177.655 176.600 0.057 0.000 0.975 167 E CA -0.135 56.328 56.400 0.104 0.000 0.878 167 E CB 0.785 30.601 29.700 0.193 0.000 0.845 167 E HN 0.129 nan 8.360 nan 0.000 0.488 168 V N 0.672 120.589 119.914 0.005 0.000 3.484 168 V HA 0.092 4.212 4.120 0.000 0.000 0.304 168 V C -2.513 173.486 176.094 -0.159 0.000 1.116 168 V CA -1.284 60.962 62.300 -0.089 0.000 1.187 168 V CB 0.011 31.741 31.823 -0.154 0.000 1.062 168 V HN -0.114 nan 8.190 nan 0.000 0.489 169 P HA 0.480 nan 4.420 nan 0.000 0.297 169 P C -0.994 176.254 177.300 -0.086 0.000 1.331 169 P CA -0.158 62.828 63.100 -0.191 0.000 0.803 169 P CB 1.370 32.910 31.700 -0.267 0.000 0.929 170 V N 6.242 126.119 119.914 -0.062 0.000 2.304 170 V HA 0.335 4.455 4.120 0.000 0.000 0.278 170 V C 0.327 176.384 176.094 -0.063 0.000 1.018 170 V CA -0.364 61.901 62.300 -0.058 0.000 0.814 170 V CB 0.743 32.530 31.823 -0.061 0.000 1.021 170 V HN 0.408 nan 8.190 nan 0.000 0.440 171 I N 5.632 126.164 120.570 -0.064 0.000 2.359 171 I HA 0.520 4.690 4.170 0.000 0.000 0.294 171 I C 0.354 176.304 176.117 -0.279 0.000 0.987 171 I CA -0.458 60.803 61.300 -0.066 0.000 1.225 171 I CB 1.273 39.339 38.000 0.110 0.000 1.366 171 I HN 0.446 nan 8.210 nan 0.000 0.466 172 R N 4.804 125.163 120.500 -0.234 0.000 2.346 172 R HA 0.817 5.157 4.340 0.000 0.000 0.311 172 R C -0.066 176.055 176.300 -0.298 0.000 0.983 172 R CA -0.695 55.212 56.100 -0.321 0.000 0.880 172 R CB 1.806 32.014 30.300 -0.153 0.000 1.100 172 R HN 0.874 nan 8.270 nan 0.000 0.453 173 G N 0.021 108.543 108.800 -0.463 0.000 2.490 173 G HA2 0.269 4.229 3.960 0.000 0.000 0.308 173 G HA3 0.269 4.229 3.960 0.000 0.000 0.308 173 G C -1.601 173.307 174.900 0.013 0.000 1.286 173 G CA -0.485 44.590 45.100 -0.040 0.000 0.825 173 G HN 0.369 nan 8.290 nan 0.000 0.479 174 S N -0.749 115.054 115.700 0.171 0.000 2.733 174 S HA 0.592 5.062 4.470 0.000 0.000 0.307 174 S C 1.056 175.654 174.600 -0.003 0.000 1.127 174 S CA 0.671 58.811 58.200 -0.099 0.000 1.097 174 S CB 1.001 63.779 63.200 -0.702 0.000 1.003 174 S HN 1.685 nan 8.310 nan 0.000 0.477 175 A N 4.957 127.816 122.820 0.063 0.000 1.929 175 A HA 0.081 4.401 4.320 0.000 0.000 0.216 175 A C 1.913 179.392 177.584 -0.175 0.000 1.176 175 A CA 1.259 53.255 52.037 -0.068 0.000 0.628 175 A CB -0.737 18.205 19.000 -0.096 0.000 0.816 175 A HN 0.954 nan 8.150 nan 0.000 0.444 176 L N -0.123 120.971 121.223 -0.215 0.000 1.989 176 L HA -0.177 4.163 4.340 0.000 0.000 0.211 176 L C 2.320 178.996 176.870 -0.323 0.000 1.071 176 L CA 1.825 56.495 54.840 -0.283 0.000 0.749 176 L CB -0.317 41.574 42.059 -0.281 0.000 0.890 176 L HN 0.417 nan 8.230 nan 0.000 0.431 177 L N -0.153 120.816 121.223 -0.422 0.000 2.083 177 L HA -0.175 4.165 4.340 0.000 0.000 0.209 177 L C 2.880 179.607 176.870 -0.239 0.000 1.083 177 L CA 1.072 55.620 54.840 -0.487 0.000 0.752 177 L CB -1.151 40.227 42.059 -1.135 0.000 0.899 177 L HN 0.400 nan 8.230 nan 0.000 0.433 178 A N 0.415 123.155 122.820 -0.132 0.000 1.858 178 A HA -0.234 4.086 4.320 0.000 0.000 0.216 178 A C 2.268 179.810 177.584 -0.069 0.000 1.190 178 A CA 1.763 53.807 52.037 0.011 0.000 0.617 178 A CB -0.823 18.188 19.000 0.019 0.000 0.827 178 A HN 0.310 nan 8.150 nan 0.000 0.443 179 L N -0.168 120.952 121.223 -0.172 0.000 2.081 179 L HA -0.202 4.138 4.340 0.000 0.000 0.212 179 L C 2.315 179.014 176.870 -0.285 0.000 1.080 179 L CA 2.397 57.079 54.840 -0.264 0.000 0.754 179 L CB -0.381 41.459 42.059 -0.365 0.000 0.893 179 L HN 0.511 nan 8.230 nan 0.000 0.433 180 E N -0.942 119.101 120.200 -0.262 0.000 2.208 180 E HA -0.164 4.186 4.350 0.000 0.000 0.193 180 E C 1.918 178.517 176.600 -0.001 0.000 0.988 180 E CA 0.477 56.760 56.400 -0.194 0.000 0.828 180 E CB 0.197 29.785 29.700 -0.187 0.000 0.763 180 E HN 0.531 nan 8.360 nan 0.000 0.478 181 E N 0.265 120.481 120.200 0.028 0.000 2.047 181 E HA -0.136 4.214 4.350 0.000 0.000 0.191 181 E C 1.901 178.577 176.600 0.126 0.000 0.987 181 E CA 0.706 57.163 56.400 0.095 0.000 0.799 181 E CB -0.115 29.665 29.700 0.133 0.000 0.752 181 E HN 0.202 nan 8.360 nan 0.000 0.449 182 M N 0.164 119.842 119.600 0.130 0.000 2.260 182 M HA -0.143 4.337 4.480 0.000 0.000 0.261 182 M C 1.779 178.224 176.300 0.243 0.000 1.066 182 M CA 1.338 56.755 55.300 0.194 0.000 1.082 182 M CB -1.006 31.725 32.600 0.217 0.000 1.388 182 M HN 0.138 nan 8.290 nan 0.000 0.419 183 H N -0.623 118.459 119.070 0.021 0.000 2.343 183 H HA 0.040 4.596 4.556 0.000 0.000 0.303 183 H C 2.162 177.529 175.328 0.064 0.000 1.068 183 H CA 1.409 57.483 56.048 0.043 0.000 1.359 183 H CB 0.024 29.762 29.762 -0.040 0.000 1.402 183 H HN 0.271 nan 8.280 nan 0.000 0.515 184 K N -0.084 120.421 120.400 0.175 0.000 2.057 184 K HA -0.042 4.278 4.320 0.000 0.000 0.207 184 K C -0.343 176.313 176.600 0.092 0.000 1.049 184 K CA 1.144 57.497 56.287 0.110 0.000 0.931 184 K CB 0.270 32.825 32.500 0.091 0.000 0.714 184 K HN 0.209 nan 8.250 nan 0.000 0.440 185 N N -0.165 118.598 118.700 0.105 0.000 2.690 185 N HA 0.144 4.884 4.740 0.000 0.000 0.255 185 N C -2.524 173.051 175.510 0.107 0.000 1.195 185 N CA -1.256 51.849 53.050 0.092 0.000 0.790 185 N CB 1.628 40.170 38.487 0.091 0.000 1.216 185 N HN -0.133 nan 8.380 nan 0.000 0.528 186 P HA -0.027 nan 4.420 nan 0.000 0.225 186 P C 0.872 178.229 177.300 0.096 0.000 1.148 186 P CA 1.046 64.207 63.100 0.102 0.000 0.779 186 P CB 0.608 32.340 31.700 0.054 0.000 0.780 187 K N -1.487 118.963 120.400 0.083 0.000 2.374 187 K HA 0.111 4.431 4.320 0.000 0.000 0.196 187 K C 0.251 176.909 176.600 0.098 0.000 1.023 187 K CA 0.159 56.494 56.287 0.080 0.000 1.103 187 K CB -0.141 32.393 32.500 0.056 0.000 0.848 187 K HN 0.088 nan 8.250 nan 0.000 0.528 188 T N 2.883 117.506 114.554 0.115 0.000 2.905 188 T HA -0.026 4.324 4.350 0.000 0.000 0.299 188 T C 0.302 175.103 174.700 0.169 0.000 1.024 188 T CA 0.846 63.024 62.100 0.129 0.000 1.151 188 T CB 0.455 69.412 68.868 0.149 0.000 0.987 188 T HN 0.092 nan 8.240 nan 0.000 0.535 189 K N 2.479 122.959 120.400 0.133 0.000 2.261 189 K HA 0.505 4.825 4.320 0.000 0.000 0.242 189 K C 0.408 177.053 176.600 0.076 0.000 1.083 189 K CA -1.152 55.210 56.287 0.125 0.000 0.880 189 K CB 1.506 34.018 32.500 0.021 0.000 1.353 189 K HN 0.360 nan 8.250 nan 0.000 0.486 190 R N -0.308 120.106 120.500 -0.143 0.000 2.919 190 R HA -0.103 4.237 4.340 0.000 0.000 0.271 190 R C 1.281 177.539 176.300 -0.070 0.000 0.995 190 R CA 2.205 58.163 56.100 -0.236 0.000 1.158 190 R CB -0.453 29.552 30.300 -0.492 0.000 1.071 190 R HN 0.927 nan 8.270 nan 0.000 0.476 191 G N 0.284 109.060 108.800 -0.040 0.000 2.650 191 G HA2 -0.452 3.508 3.960 0.000 0.000 0.245 191 G HA3 -0.452 3.508 3.960 0.000 0.000 0.245 191 G C 0.984 175.889 174.900 0.007 0.000 1.044 191 G CA 1.270 46.359 45.100 -0.018 0.000 0.669 191 G HN 0.731 nan 8.290 nan 0.000 0.548 192 E N 0.323 120.539 120.200 0.027 0.000 2.017 192 E HA -0.029 4.321 4.350 0.000 0.000 0.193 192 E C 1.226 177.853 176.600 0.044 0.000 0.997 192 E CA 1.197 57.620 56.400 0.038 0.000 0.804 192 E CB 0.015 29.749 29.700 0.057 0.000 0.757 192 E HN 0.563 nan 8.360 nan 0.000 0.448 193 N N -0.561 118.187 118.700 0.079 0.000 2.269 193 N HA -0.025 4.715 4.740 0.000 0.000 0.304 193 N C 0.263 175.799 175.510 0.045 0.000 1.072 193 N CA -0.290 52.799 53.050 0.065 0.000 0.802 193 N CB 1.367 39.922 38.487 0.113 0.000 1.348 193 N HN 0.038 nan 8.380 nan 0.000 0.484 194 E N 2.427 122.576 120.200 -0.085 0.000 2.031 194 E HA -0.204 4.146 4.350 0.000 0.000 0.193 194 E C 0.604 177.118 176.600 -0.144 0.000 0.994 194 E CA 1.260 57.525 56.400 -0.224 0.000 0.800 194 E CB -0.204 29.193 29.700 -0.505 0.000 0.752 194 E HN 0.811 nan 8.360 nan 0.000 0.447 195 W N 0.846 122.176 121.300 0.049 0.000 2.358 195 W HA -0.132 4.528 4.660 0.000 0.000 0.303 195 W C 2.516 179.068 176.519 0.055 0.000 1.208 195 W CA 0.485 57.858 57.345 0.046 0.000 1.274 195 W CB -0.269 29.205 29.460 0.023 0.000 1.138 195 W HN -0.039 nan 8.180 nan 0.000 0.515 196 V N 0.672 120.762 119.914 0.295 0.000 2.407 196 V HA -0.296 3.824 4.120 0.000 0.000 0.248 196 V C 1.482 177.708 176.094 0.220 0.000 1.055 196 V CA 2.078 64.495 62.300 0.195 0.000 1.049 196 V CB -0.902 31.053 31.823 0.221 0.000 0.662 196 V HN 0.070 nan 8.190 nan 0.000 0.455 197 D N -0.252 120.300 120.400 0.254 0.000 2.218 197 D HA -0.110 4.530 4.640 0.000 0.000 0.204 197 D C 2.208 178.652 176.300 0.239 0.000 0.976 197 D CA 0.707 54.886 54.000 0.298 0.000 0.853 197 D CB -0.180 40.727 40.800 0.179 0.000 0.939 197 D HN 0.252 nan 8.370 nan 0.000 0.481 198 K N 0.415 120.938 120.400 0.205 0.000 2.097 198 K HA -0.026 4.294 4.320 0.000 0.000 0.205 198 K C 1.953 178.685 176.600 0.220 0.000 1.050 198 K CA 0.323 56.748 56.287 0.230 0.000 0.938 198 K CB -0.279 32.402 32.500 0.301 0.000 0.718 198 K HN 0.217 nan 8.250 nan 0.000 0.442 199 I N -0.751 119.878 120.570 0.098 0.000 2.286 199 I HA -0.237 3.933 4.170 0.000 0.000 0.248 199 I C 2.084 178.092 176.117 -0.182 0.000 1.115 199 I CA 1.005 62.222 61.300 -0.138 0.000 1.392 199 I CB -1.343 36.458 38.000 -0.333 0.000 1.065 199 I HN 0.182 nan 8.210 nan 0.000 0.418 200 W N 1.912 123.237 121.300 0.042 0.000 2.374 200 W HA -0.148 4.512 4.660 0.000 0.000 0.288 200 W C 2.555 179.104 176.519 0.050 0.000 1.218 200 W CA 0.874 58.240 57.345 0.035 0.000 1.245 200 W CB -0.285 29.197 29.460 0.037 0.000 1.126 200 W HN 0.248 nan 8.180 nan 0.000 0.545 201 E N -0.153 120.190 120.200 0.239 0.000 2.106 201 E HA -0.215 4.135 4.350 0.000 0.000 0.192 201 E C 2.016 178.711 176.600 0.158 0.000 0.984 201 E CA 1.073 57.588 56.400 0.191 0.000 0.806 201 E CB -0.706 29.091 29.700 0.162 0.000 0.750 201 E HN 0.195 nan 8.360 nan 0.000 0.458 202 L N 1.458 122.756 121.223 0.124 0.000 1.994 202 L HA -0.147 4.194 4.340 0.000 0.000 0.208 202 L C 2.178 179.064 176.870 0.026 0.000 1.071 202 L CA 1.556 56.443 54.840 0.077 0.000 0.745 202 L CB -0.553 41.506 42.059 0.000 0.000 0.892 202 L HN 0.080 nan 8.230 nan 0.000 0.431 203 L N -0.401 120.805 121.223 -0.028 0.000 2.042 203 L HA -0.250 4.090 4.340 0.000 0.000 0.210 203 L C 2.222 179.171 176.870 0.131 0.000 1.076 203 L CA 1.512 56.347 54.840 -0.008 0.000 0.749 203 L CB -0.909 41.106 42.059 -0.074 0.000 0.893 203 L HN 0.290 nan 8.230 nan 0.000 0.432 204 D N -0.053 120.460 120.400 0.189 0.000 2.144 204 D HA -0.114 4.526 4.640 0.000 0.000 0.200 204 D C 2.287 178.700 176.300 0.188 0.000 0.978 204 D CA 1.369 55.487 54.000 0.196 0.000 0.833 204 D CB -0.155 40.760 40.800 0.192 0.000 0.961 204 D HN 0.314 nan 8.370 nan 0.000 0.470 205 A N 1.040 123.976 122.820 0.194 0.000 1.883 205 A HA -0.177 4.143 4.320 0.000 0.000 0.217 205 A C 2.361 180.109 177.584 0.274 0.000 1.186 205 A CA 0.974 53.172 52.037 0.268 0.000 0.624 205 A CB -0.788 18.315 19.000 0.173 0.000 0.822 205 A HN 0.173 nan 8.150 nan 0.000 0.444 206 I N -0.225 120.435 120.570 0.150 0.000 2.076 206 I HA -0.280 3.890 4.170 0.000 0.000 0.237 206 I C 2.060 178.277 176.117 0.166 0.000 1.059 206 I CA 1.922 63.281 61.300 0.099 0.000 1.317 206 I CB -0.566 37.379 38.000 -0.093 0.000 1.037 206 I HN 0.309 nan 8.210 nan 0.000 0.398 207 D N 0.215 120.737 120.400 0.204 0.000 2.158 207 D HA -0.237 4.403 4.640 0.000 0.000 0.197 207 D C 2.021 178.394 176.300 0.122 0.000 0.995 207 D CA 1.323 55.472 54.000 0.250 0.000 0.846 207 D CB -0.156 40.782 40.800 0.230 0.000 0.941 207 D HN 0.458 nan 8.370 nan 0.000 0.456 208 E N -0.929 119.324 120.200 0.088 0.000 2.060 208 E HA -0.107 4.243 4.350 0.000 0.000 0.189 208 E C 1.838 178.296 176.600 -0.236 0.000 0.974 208 E CA 0.350 56.705 56.400 -0.075 0.000 0.808 208 E CB 0.091 29.710 29.700 -0.135 0.000 0.768 208 E HN 0.287 nan 8.360 nan 0.000 0.453 209 Y N 0.719 120.951 120.300 -0.112 0.000 2.286 209 Y HA 0.096 4.646 4.550 0.000 0.000 0.293 209 Y C 1.074 176.671 175.900 -0.506 0.000 1.124 209 Y CA 0.462 58.341 58.100 -0.369 0.000 1.178 209 Y CB 0.370 38.633 38.460 -0.328 0.000 1.010 209 Y HN -0.037 nan 8.280 nan 0.000 0.536 210 I N 3.235 123.786 120.570 -0.031 0.000 2.379 210 I HA 0.137 4.307 4.170 0.000 0.000 0.290 210 I C -2.254 173.882 176.117 0.032 0.000 1.063 210 I CA -2.026 59.301 61.300 0.044 0.000 1.351 210 I CB 0.605 38.700 38.000 0.159 0.000 1.410 210 I HN -0.140 nan 8.210 nan 0.000 0.505 211 P HA 0.036 nan 4.420 nan 0.000 0.269 211 P C -0.477 176.851 177.300 0.047 0.000 1.209 211 P CA -0.114 62.997 63.100 0.018 0.000 0.776 211 P CB 0.291 32.016 31.700 0.041 0.000 0.876 212 T N 2.486 117.058 114.554 0.030 0.000 2.814 212 T HA 0.355 4.705 4.350 0.000 0.000 0.297 212 T C -1.803 172.917 174.700 0.034 0.000 0.956 212 T CA -1.264 60.854 62.100 0.029 0.000 1.123 212 T CB -0.391 68.486 68.868 0.015 0.000 0.902 212 T HN 0.337 nan 8.240 nan 0.000 0.528 213 P HA 0.304 nan 4.420 nan 0.000 0.276 213 P C -0.568 176.757 177.300 0.041 0.000 1.244 213 P CA -0.612 62.515 63.100 0.044 0.000 0.801 213 P CB 0.672 32.401 31.700 0.047 0.000 1.006 214 V N 2.929 122.869 119.914 0.043 0.000 2.555 214 V HA 0.150 4.270 4.120 0.000 0.000 0.286 214 V C 1.104 177.223 176.094 0.043 0.000 1.044 214 V CA -0.290 62.034 62.300 0.041 0.000 1.026 214 V CB 0.133 31.980 31.823 0.039 0.000 0.981 214 V HN 0.501 nan 8.190 nan 0.000 0.480 215 R N 3.259 123.783 120.500 0.040 0.000 2.543 215 R HA 0.144 4.484 4.340 0.000 0.000 0.277 215 R C 1.106 177.429 176.300 0.039 0.000 1.074 215 R CA -0.324 55.801 56.100 0.041 0.000 1.076 215 R CB 0.151 30.471 30.300 0.034 0.000 0.993 215 R HN 0.712 nan 8.270 nan 0.000 0.459 216 D N 2.546 122.969 120.400 0.038 0.000 2.126 216 D HA -0.191 4.449 4.640 0.000 0.000 0.190 216 D C 1.639 177.965 176.300 0.043 0.000 1.001 216 D CA 2.160 56.182 54.000 0.037 0.000 0.841 216 D CB -0.060 40.759 40.800 0.032 0.000 0.949 216 D HN 0.451 nan 8.370 nan 0.000 0.446 217 V N 1.071 121.010 119.914 0.041 0.000 2.636 217 V HA -0.221 3.899 4.120 0.000 0.000 0.258 217 V C 1.484 177.607 176.094 0.049 0.000 1.092 217 V CA 1.923 64.251 62.300 0.046 0.000 1.110 217 V CB -0.596 31.247 31.823 0.033 0.000 0.685 217 V HN 0.084 nan 8.190 nan 0.000 0.481 218 D N -0.344 120.081 120.400 0.043 0.000 2.346 218 D HA 0.082 4.722 4.640 0.000 0.000 0.206 218 D C 0.912 177.239 176.300 0.046 0.000 1.001 218 D CA 0.222 54.247 54.000 0.041 0.000 0.871 218 D CB 0.263 41.083 40.800 0.033 0.000 0.943 218 D HN 0.505 nan 8.370 nan 0.000 0.518 219 K N 1.318 121.747 120.400 0.049 0.000 2.180 219 K HA 0.241 4.561 4.320 0.000 0.000 0.251 219 K C -2.470 174.166 176.600 0.061 0.000 1.014 219 K CA -1.372 54.943 56.287 0.046 0.000 0.913 219 K CB 0.184 32.706 32.500 0.037 0.000 1.008 219 K HN -0.181 nan 8.250 nan 0.000 0.490 220 P HA -0.072 nan 4.420 nan 0.000 0.268 220 P C -0.781 176.569 177.300 0.083 0.000 1.205 220 P CA -0.072 63.072 63.100 0.074 0.000 0.771 220 P CB 0.271 31.999 31.700 0.047 0.000 0.858 221 F N 5.334 125.287 119.950 0.005 0.000 2.590 221 F HA 0.261 4.788 4.527 0.000 0.000 0.389 221 F C -0.453 175.348 175.800 0.002 0.000 1.049 221 F CA 0.206 58.207 58.000 0.003 0.000 1.199 221 F CB -0.321 38.679 39.000 0.000 0.000 1.058 221 F HN 0.130 nan 8.300 nan 0.000 0.556 222 L N 8.877 129.524 121.223 -0.959 0.000 2.526 222 L HA 0.533 4.873 4.340 0.000 0.000 0.263 222 L C -1.822 174.588 176.870 -0.765 0.000 0.943 222 L CA -0.476 53.827 54.840 -0.894 0.000 0.859 222 L CB 1.658 43.500 42.059 -0.362 0.000 1.313 222 L HN 0.771 nan 8.230 nan 0.000 0.406 223 M N 6.658 125.853 119.600 -0.675 0.000 2.322 223 M HA 0.587 5.067 4.480 0.000 0.000 0.286 223 M C -3.024 173.184 176.300 -0.153 0.000 1.111 223 M CA -1.369 53.766 55.300 -0.275 0.000 0.941 223 M CB 3.183 35.738 32.600 -0.075 0.000 1.671 223 M HN 0.296 nan 8.290 nan 0.000 0.470 224 P HA 0.301 nan 4.420 nan 0.000 0.297 224 P C -0.678 176.614 177.300 -0.013 0.000 1.331 224 P CA -0.433 62.636 63.100 -0.052 0.000 0.803 224 P CB 1.206 32.882 31.700 -0.041 0.000 0.929 225 V N 4.218 124.131 119.914 -0.003 0.000 2.529 225 V HA -0.023 4.097 4.120 0.000 0.000 0.292 225 V C 1.558 177.674 176.094 0.038 0.000 1.028 225 V CA 0.990 63.306 62.300 0.026 0.000 1.074 225 V CB 0.152 31.992 31.823 0.028 0.000 0.958 225 V HN 0.643 nan 8.190 nan 0.000 0.481 226 E N 2.284 122.520 120.200 0.059 0.000 2.207 226 E HA 0.147 4.497 4.350 0.000 0.000 0.197 226 E C -0.231 176.436 176.600 0.111 0.000 0.914 226 E CA 0.274 56.719 56.400 0.075 0.000 0.914 226 E CB 0.582 30.325 29.700 0.071 0.000 0.893 226 E HN 0.878 nan 8.360 nan 0.000 0.479 227 D N -0.878 119.618 120.400 0.159 0.000 2.547 227 D HA 0.385 5.025 4.640 0.000 0.000 0.231 227 D C -1.556 174.929 176.300 0.309 0.000 1.099 227 D CA -0.537 53.626 54.000 0.272 0.000 0.901 227 D CB 2.833 43.965 40.800 0.554 0.000 1.478 227 D HN -0.187 nan 8.370 nan 0.000 0.471 228 V N 1.594 121.649 119.914 0.235 0.000 2.656 228 V HA 0.687 4.807 4.120 0.000 0.000 0.307 228 V C -1.046 175.078 176.094 0.050 0.000 1.051 228 V CA -0.647 61.777 62.300 0.206 0.000 0.893 228 V CB 1.198 33.060 31.823 0.066 0.000 0.999 228 V HN 0.457 nan 8.190 nan 0.000 0.426 229 F N 0.442 120.398 119.950 0.010 0.000 2.685 229 F HA 0.745 5.272 4.527 0.000 0.000 0.315 229 F C 0.109 175.913 175.800 0.007 0.000 1.126 229 F CA -0.714 57.291 58.000 0.009 0.000 0.950 229 F CB 2.486 41.491 39.000 0.009 0.000 1.360 229 F HN 0.475 nan 8.300 nan 0.000 0.469 230 T N 0.457 115.120 114.554 0.182 0.000 2.824 230 T HA 0.628 4.978 4.350 0.000 0.000 0.282 230 T C -0.620 174.149 174.700 0.114 0.000 0.993 230 T CA -0.454 61.714 62.100 0.113 0.000 0.967 230 T CB 1.398 70.298 68.868 0.054 0.000 0.960 230 T HN 0.432 nan 8.240 nan 0.000 0.441 231 I N 4.551 125.171 120.570 0.084 0.000 2.316 231 I HA 0.092 4.262 4.170 0.000 0.000 0.286 231 I C 2.192 178.334 176.117 0.042 0.000 1.107 231 I CA -0.404 60.933 61.300 0.061 0.000 1.219 231 I CB 0.533 38.558 38.000 0.043 0.000 1.455 231 I HN 1.098 nan 8.210 nan 0.000 0.498 232 T N 2.494 117.072 114.554 0.039 0.000 2.453 232 T HA -0.351 3.999 4.350 0.000 0.000 0.218 232 T C 1.614 176.327 174.700 0.021 0.000 1.437 232 T CA 2.219 64.336 62.100 0.027 0.000 1.049 232 T CB -0.966 67.916 68.868 0.024 0.000 0.804 232 T HN 0.639 nan 8.240 nan 0.000 0.463 233 G N 0.415 109.226 108.800 0.018 0.000 2.880 233 G HA2 0.254 4.214 3.960 0.000 0.000 0.209 233 G HA3 0.254 4.214 3.960 0.000 0.000 0.209 233 G C 1.704 176.612 174.900 0.014 0.000 1.157 233 G CA 0.277 45.386 45.100 0.014 0.000 0.779 233 G HN 0.698 nan 8.290 nan 0.000 0.539 234 R N -0.715 119.795 120.500 0.017 0.000 2.140 234 R HA 0.449 4.789 4.340 0.000 0.000 0.200 234 R C 1.340 177.652 176.300 0.020 0.000 1.069 234 R CA 0.627 56.736 56.100 0.016 0.000 1.088 234 R CB 0.296 30.605 30.300 0.016 0.000 1.012 234 R HN 0.328 nan 8.270 nan 0.000 0.500 235 G N 0.487 109.304 108.800 0.028 0.000 2.301 235 G HA2 -0.190 3.770 3.960 0.000 0.000 0.194 235 G HA3 -0.190 3.770 3.960 0.000 0.000 0.194 235 G C -0.876 174.051 174.900 0.044 0.000 1.266 235 G CA -0.547 44.571 45.100 0.030 0.000 1.210 235 G HN 0.110 nan 8.290 nan 0.000 0.524 236 T N 0.672 115.251 114.554 0.042 0.000 2.869 236 T HA 0.544 4.894 4.350 0.000 0.000 0.295 236 T C -0.030 174.712 174.700 0.070 0.000 0.987 236 T CA 0.018 62.152 62.100 0.058 0.000 1.109 236 T CB 1.642 70.537 68.868 0.045 0.000 0.932 236 T HN 1.187 nan 8.240 nan 0.000 0.518 237 V N 1.952 121.932 119.914 0.109 0.000 2.525 237 V HA 0.686 4.806 4.120 0.000 0.000 0.299 237 V C 0.024 176.201 176.094 0.139 0.000 1.034 237 V CA -1.216 61.148 62.300 0.106 0.000 0.863 237 V CB 1.495 33.374 31.823 0.093 0.000 0.999 237 V HN 1.108 nan 8.190 nan 0.000 0.423 238 A N 3.381 126.258 122.820 0.095 0.000 2.274 238 A HA 0.834 5.154 4.320 0.000 0.000 0.309 238 A C 0.314 177.941 177.584 0.072 0.000 1.226 238 A CA -0.148 51.948 52.037 0.099 0.000 0.853 238 A CB 0.926 19.973 19.000 0.078 0.000 1.146 238 A HN 1.018 nan 8.150 nan 0.000 0.518 239 T N -0.180 114.419 114.554 0.075 0.000 2.932 239 T HA 0.895 5.245 4.350 0.000 0.000 0.289 239 T C 0.003 174.725 174.700 0.036 0.000 1.039 239 T CA -0.040 62.074 62.100 0.023 0.000 1.024 239 T CB 1.759 70.603 68.868 -0.039 0.000 1.090 239 T HN 2.393 nan 8.240 nan 0.000 0.496 240 G N 0.804 109.615 108.800 0.017 0.000 2.353 240 G HA2 0.302 4.262 3.960 0.000 0.000 0.308 240 G HA3 0.302 4.262 3.960 0.000 0.000 0.308 240 G C -1.371 173.539 174.900 0.018 0.000 1.418 240 G CA -1.193 43.920 45.100 0.022 0.000 0.966 240 G HN 0.856 nan 8.290 nan 0.000 0.638 241 R N 0.288 120.797 120.500 0.016 0.000 2.442 241 R HA 0.420 4.760 4.340 0.000 0.000 0.291 241 R C 0.720 177.033 176.300 0.022 0.000 1.069 241 R CA -0.477 55.632 56.100 0.015 0.000 1.022 241 R CB 0.181 30.489 30.300 0.014 0.000 0.976 241 R HN 0.433 nan 8.270 nan 0.000 0.443 242 I N 4.007 124.603 120.570 0.043 0.000 2.529 242 I HA -0.035 4.135 4.170 0.000 0.000 0.284 242 I C 1.299 177.432 176.117 0.026 0.000 1.082 242 I CA 0.354 61.693 61.300 0.066 0.000 1.406 242 I CB 1.315 39.406 38.000 0.152 0.000 1.405 242 I HN 0.785 nan 8.210 nan 0.000 0.548 243 E N 5.366 125.553 120.200 -0.021 0.000 2.216 243 E HA 0.058 4.408 4.350 0.000 0.000 0.192 243 E C -0.070 176.526 176.600 -0.006 0.000 0.973 243 E CA 0.410 56.797 56.400 -0.021 0.000 0.851 243 E CB 0.662 30.331 29.700 -0.051 0.000 0.804 243 E HN 0.640 nan 8.360 nan 0.000 0.477 244 R N -1.842 118.655 120.500 -0.004 0.000 2.664 244 R HA 0.506 4.846 4.340 0.000 0.000 0.266 244 R C 0.273 176.651 176.300 0.131 0.000 1.046 244 R CA -0.398 55.727 56.100 0.041 0.000 0.885 244 R CB 0.771 31.078 30.300 0.012 0.000 1.254 244 R HN 0.080 nan 8.270 nan 0.000 0.465 245 G N 1.572 110.450 108.800 0.129 0.000 2.528 245 G HA2 -0.248 3.712 3.960 0.000 0.000 0.262 245 G HA3 -0.248 3.712 3.960 0.000 0.000 0.262 245 G C -1.225 173.783 174.900 0.179 0.000 1.200 245 G CA 0.488 45.682 45.100 0.157 0.000 0.951 245 G HN 0.870 nan 8.290 nan 0.000 0.566 246 K N -1.455 119.041 120.400 0.160 0.000 2.607 246 K HA 0.713 5.033 4.320 0.000 0.000 0.287 246 K C -0.796 175.638 176.600 -0.277 0.000 0.996 246 K CA -0.397 55.897 56.287 0.013 0.000 0.876 246 K CB 1.890 34.382 32.500 -0.015 0.000 1.496 246 K HN 1.549 nan 8.250 nan 0.000 0.415 247 V N -1.511 118.182 119.914 -0.368 0.000 2.789 247 V HA 0.772 4.892 4.120 0.000 0.000 0.311 247 V C -1.090 174.853 176.094 -0.251 0.000 1.073 247 V CA -0.916 61.081 62.300 -0.505 0.000 0.921 247 V CB 1.383 32.777 31.823 -0.714 0.000 1.009 247 V HN 0.843 nan 8.190 nan 0.000 0.426 248 K N 2.146 122.423 120.400 -0.204 0.000 2.385 248 K HA 0.853 5.173 4.320 0.000 0.000 0.248 248 K C -0.593 175.938 176.600 -0.115 0.000 0.955 248 K CA -1.007 55.205 56.287 -0.125 0.000 0.816 248 K CB 2.178 34.626 32.500 -0.088 0.000 1.250 248 K HN 0.553 nan 8.250 nan 0.000 0.434 249 V N 0.596 120.461 119.914 -0.082 0.000 3.209 249 V HA 0.176 4.296 4.120 0.000 0.000 0.305 249 V C 1.511 177.570 176.094 -0.058 0.000 1.127 249 V CA 0.857 63.118 62.300 -0.064 0.000 1.235 249 V CB -0.157 31.639 31.823 -0.045 0.000 0.987 249 V HN 1.161 nan 8.190 nan 0.000 0.499 250 G N 1.331 110.104 108.800 -0.047 0.000 2.234 250 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 250 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 250 G C -0.057 174.818 174.900 -0.043 0.000 0.987 250 G CA 0.318 45.395 45.100 -0.037 0.000 0.625 250 G HN 0.815 nan 8.290 nan 0.000 0.532 251 D N 1.252 121.612 120.400 -0.067 0.000 2.425 251 D HA 0.425 5.065 4.640 0.000 0.000 0.247 251 D C 0.671 176.940 176.300 -0.052 0.000 1.147 251 D CA 0.234 54.187 54.000 -0.078 0.000 0.879 251 D CB 0.944 41.652 40.800 -0.154 0.000 1.179 251 D HN 0.637 nan 8.370 nan 0.000 0.456 252 E N 1.395 121.581 120.200 -0.024 0.000 2.266 252 E HA 0.452 4.802 4.350 0.000 0.000 0.277 252 E C -0.836 175.783 176.600 0.031 0.000 1.018 252 E CA -0.774 55.627 56.400 0.002 0.000 0.840 252 E CB 1.031 30.734 29.700 0.006 0.000 1.082 252 E HN 0.231 nan 8.360 nan 0.000 0.395 253 V N 0.095 120.042 119.914 0.055 0.000 3.159 253 V HA 0.586 4.706 4.120 0.000 0.000 0.308 253 V C -0.859 175.281 176.094 0.077 0.000 1.190 253 V CA -1.045 61.321 62.300 0.111 0.000 1.037 253 V CB 1.800 33.748 31.823 0.208 0.000 1.060 253 V HN 0.798 nan 8.190 nan 0.000 0.437 254 E N 1.374 121.618 120.200 0.073 0.000 2.195 254 E HA 0.632 4.982 4.350 0.000 0.000 0.271 254 E C -1.133 175.481 176.600 0.023 0.000 0.923 254 E CA -0.820 55.600 56.400 0.033 0.000 0.790 254 E CB 2.392 32.101 29.700 0.015 0.000 1.155 254 E HN 0.688 nan 8.360 nan 0.000 0.402 255 I N 2.676 123.251 120.570 0.009 0.000 2.307 255 I HA 0.295 4.465 4.170 0.000 0.000 0.289 255 I C -0.537 175.565 176.117 -0.026 0.000 1.021 255 I CA -0.791 60.508 61.300 -0.003 0.000 1.224 255 I CB 0.805 38.806 38.000 0.002 0.000 1.376 255 I HN 0.093 nan 8.210 nan 0.000 0.470 256 V N 5.170 125.059 119.914 -0.042 0.000 2.555 256 V HA 0.940 5.060 4.120 0.000 0.000 0.302 256 V C 0.480 176.529 176.094 -0.076 0.000 1.038 256 V CA -0.268 61.992 62.300 -0.065 0.000 0.887 256 V CB 1.316 33.093 31.823 -0.076 0.000 0.991 256 V HN 1.112 nan 8.190 nan 0.000 0.434 257 G N 2.604 111.351 108.800 -0.088 0.000 2.497 257 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 257 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 257 G C -0.137 174.719 174.900 -0.073 0.000 1.288 257 G CA -0.423 44.618 45.100 -0.098 0.000 0.899 257 G HN 1.246 nan 8.290 nan 0.000 0.608 258 L N -1.964 119.217 121.223 -0.071 0.000 3.965 258 L HA -0.331 4.009 4.340 0.000 0.000 0.374 258 L C 2.114 178.960 176.870 -0.040 0.000 3.373 258 L CA 2.414 57.227 54.840 -0.047 0.000 1.779 258 L CB -1.885 40.154 42.059 -0.033 0.000 2.704 258 L HN 2.406 nan 8.230 nan 0.000 0.686 259 A N 1.124 123.920 122.820 -0.040 0.000 2.386 259 A HA 0.391 4.711 4.320 0.000 0.000 0.246 259 A C -0.757 176.802 177.584 -0.041 0.000 1.089 259 A CA -0.007 52.009 52.037 -0.034 0.000 0.790 259 A CB -0.228 18.754 19.000 -0.030 0.000 1.042 259 A HN 0.350 nan 8.150 nan 0.000 0.497 260 P HA 0.012 nan 4.420 nan 0.000 0.230 260 P C 0.109 177.384 177.300 -0.041 0.000 1.158 260 P CA 1.083 64.162 63.100 -0.036 0.000 0.769 260 P CB 0.382 32.066 31.700 -0.026 0.000 0.807 261 E N -1.815 118.361 120.200 -0.041 0.000 2.407 261 E HA 0.268 4.618 4.350 0.000 0.000 0.279 261 E C -0.969 175.606 176.600 -0.041 0.000 1.012 261 E CA -0.577 55.798 56.400 -0.042 0.000 0.800 261 E CB 1.828 31.510 29.700 -0.031 0.000 1.276 261 E HN -0.304 nan 8.360 nan 0.000 0.452 262 T N 1.998 116.526 114.554 -0.044 0.000 2.832 262 T HA 0.332 4.682 4.350 0.000 0.000 0.296 262 T C -0.091 174.595 174.700 -0.023 0.000 0.968 262 T CA -0.064 62.013 62.100 -0.039 0.000 1.107 262 T CB 0.569 69.412 68.868 -0.043 0.000 0.916 262 T HN 0.205 nan 8.240 nan 0.000 0.517 263 R N 1.851 122.341 120.500 -0.016 0.000 2.732 263 R HA 0.510 4.850 4.340 0.000 0.000 0.278 263 R C -0.400 175.901 176.300 0.001 0.000 0.976 263 R CA -0.824 55.271 56.100 -0.007 0.000 0.963 263 R CB 1.301 31.598 30.300 -0.004 0.000 1.150 263 R HN 0.460 nan 8.270 nan 0.000 0.478 264 K N 0.920 121.322 120.400 0.005 0.000 2.182 264 K HA 0.382 4.702 4.320 0.000 0.000 0.262 264 K C -0.803 175.805 176.600 0.014 0.000 0.957 264 K CA -0.361 55.933 56.287 0.012 0.000 0.842 264 K CB 1.855 34.360 32.500 0.009 0.000 1.099 264 K HN 0.758 nan 8.250 nan 0.000 0.438 265 T N -2.127 112.439 114.554 0.020 0.000 2.654 265 T HA 0.546 4.896 4.350 0.000 0.000 0.289 265 T C -0.950 173.759 174.700 0.016 0.000 1.062 265 T CA -0.781 61.329 62.100 0.018 0.000 1.041 265 T CB 1.174 70.055 68.868 0.022 0.000 1.417 265 T HN 0.174 nan 8.240 nan 0.000 0.510 266 V N 1.145 121.064 119.914 0.009 0.000 2.638 266 V HA 0.491 4.611 4.120 0.000 0.000 0.306 266 V C -0.173 175.918 176.094 -0.005 0.000 1.052 266 V CA -0.918 61.381 62.300 -0.002 0.000 0.885 266 V CB 1.997 33.816 31.823 -0.007 0.000 0.999 266 V HN 0.906 nan 8.190 nan 0.000 0.424 267 V N 4.258 124.160 119.914 -0.020 0.000 2.585 267 V HA 0.162 4.282 4.120 0.000 0.000 0.296 267 V C 1.326 177.405 176.094 -0.026 0.000 1.035 267 V CA 0.970 63.255 62.300 -0.025 0.000 1.084 267 V CB 1.051 32.838 31.823 -0.060 0.000 0.953 267 V HN 1.119 nan 8.190 nan 0.000 0.483 268 T N -0.004 114.541 114.554 -0.016 0.000 3.084 268 T HA 0.482 4.832 4.350 0.000 0.000 0.270 268 T C 0.443 175.133 174.700 -0.016 0.000 1.008 268 T CA 0.311 62.403 62.100 -0.015 0.000 0.900 268 T CB 0.399 69.263 68.868 -0.007 0.000 1.084 268 T HN 1.135 nan 8.240 nan 0.000 0.538 269 G N 0.641 109.429 108.800 -0.019 0.000 2.596 269 G HA2 0.511 4.471 3.960 0.000 0.000 0.300 269 G HA3 0.511 4.471 3.960 0.000 0.000 0.300 269 G C -1.182 173.703 174.900 -0.026 0.000 1.370 269 G CA -0.522 44.565 45.100 -0.021 0.000 1.170 269 G HN 0.230 nan 8.290 nan 0.000 0.594 270 V N 0.889 120.782 119.914 -0.035 0.000 3.406 270 V HA 0.938 5.058 4.120 0.000 0.000 0.305 270 V C 0.313 176.384 176.094 -0.038 0.000 1.136 270 V CA -0.613 61.663 62.300 -0.040 0.000 1.011 270 V CB 1.897 33.690 31.823 -0.051 0.000 1.221 270 V HN 1.007 nan 8.190 nan 0.000 0.454 271 E N 0.643 120.814 120.200 -0.047 0.000 2.972 271 E HA 0.450 4.800 4.350 0.000 0.000 0.311 271 E C -1.565 174.988 176.600 -0.078 0.000 1.132 271 E CA -0.412 55.957 56.400 -0.051 0.000 0.912 271 E CB 1.133 30.805 29.700 -0.046 0.000 1.174 271 E HN 0.717 nan 8.360 nan 0.000 0.462 272 M N 3.522 123.071 119.600 -0.085 0.000 2.490 272 M HA 0.351 4.832 4.480 0.000 0.000 0.286 272 M C -1.213 175.033 176.300 -0.090 0.000 1.185 272 M CA -0.203 54.996 55.300 -0.168 0.000 0.912 272 M CB 1.475 33.918 32.600 -0.262 0.000 1.744 272 M HN 0.871 nan 8.290 nan 0.000 0.494 273 H N 3.310 122.364 119.070 -0.028 0.000 2.741 273 H HA -0.228 4.328 4.556 0.000 0.000 0.305 273 H C 0.513 175.826 175.328 -0.026 0.000 1.169 273 H CA 1.205 57.239 56.048 -0.025 0.000 1.144 273 H CB -1.051 28.700 29.762 -0.019 0.000 1.397 273 H HN 0.859 nan 8.280 nan 0.000 0.409 274 R N -2.589 117.943 120.500 0.053 0.000 1.656 274 R HA -0.225 4.115 4.340 0.000 0.000 0.093 274 R C 0.351 176.660 176.300 0.015 0.000 0.929 274 R CA 2.048 58.160 56.100 0.020 0.000 1.941 274 R CB -1.244 29.071 30.300 0.025 0.000 0.482 274 R HN 0.370 nan 8.270 nan 0.000 0.706 275 K N 2.746 123.167 120.400 0.036 0.000 2.285 275 K HA 0.172 4.492 4.320 0.000 0.000 0.255 275 K C 0.637 177.241 176.600 0.007 0.000 1.000 275 K CA 0.520 56.821 56.287 0.023 0.000 0.887 275 K CB 0.174 32.695 32.500 0.036 0.000 0.997 275 K HN 0.113 nan 8.250 nan 0.000 0.510 276 T N 0.171 114.726 114.554 0.000 0.000 3.092 276 T HA 0.282 4.632 4.350 0.000 0.000 0.374 276 T C -0.146 174.547 174.700 -0.011 0.000 1.190 276 T CA -0.341 61.753 62.100 -0.010 0.000 1.021 276 T CB 0.086 68.948 68.868 -0.009 0.000 1.556 276 T HN 0.441 nan 8.240 nan 0.000 0.540 277 L N 0.169 121.381 121.223 -0.018 0.000 3.206 277 L HA 0.239 4.579 4.340 0.000 0.000 0.260 277 L C 0.008 176.862 176.870 -0.027 0.000 0.959 277 L CA -0.271 54.556 54.840 -0.021 0.000 1.061 277 L CB 1.460 43.500 42.059 -0.032 0.000 1.760 277 L HN 0.564 nan 8.230 nan 0.000 0.495 278 Q N 1.370 121.155 119.800 -0.025 0.000 2.137 278 Q HA 0.217 4.557 4.340 0.000 0.000 0.198 278 Q C -0.138 175.837 176.000 -0.042 0.000 0.960 278 Q CA 1.305 57.090 55.803 -0.030 0.000 0.847 278 Q CB 0.378 29.102 28.738 -0.023 0.000 0.915 278 Q HN 0.583 nan 8.270 nan 0.000 0.448 279 E N -0.741 119.433 120.200 -0.042 0.000 2.314 279 E HA 0.525 4.875 4.350 0.000 0.000 0.272 279 E C -1.239 175.329 176.600 -0.054 0.000 0.884 279 E CA -0.755 55.611 56.400 -0.056 0.000 0.753 279 E CB 1.712 31.383 29.700 -0.048 0.000 1.213 279 E HN 0.227 nan 8.360 nan 0.000 0.432 280 G N 3.933 112.688 108.800 -0.075 0.000 2.335 280 G HA2 0.529 4.489 3.960 0.000 0.000 0.314 280 G HA3 0.529 4.489 3.960 0.000 0.000 0.314 280 G C -0.600 174.286 174.900 -0.023 0.000 1.129 280 G CA -0.289 44.780 45.100 -0.051 0.000 0.912 280 G HN 0.390 nan 8.290 nan 0.000 0.443 281 I N 1.571 122.146 120.570 0.008 0.000 2.646 281 I HA 0.481 4.651 4.170 0.000 0.000 0.299 281 I C 0.856 177.006 176.117 0.055 0.000 1.036 281 I CA -1.071 60.248 61.300 0.032 0.000 1.074 281 I CB 2.116 40.125 38.000 0.014 0.000 1.258 281 I HN 0.602 nan 8.210 nan 0.000 0.430 282 A N 3.885 126.750 122.820 0.075 0.000 2.591 282 A HA 0.323 4.643 4.320 0.000 0.000 0.244 282 A C 1.149 178.756 177.584 0.039 0.000 1.031 282 A CA 1.261 53.339 52.037 0.067 0.000 0.767 282 A CB -0.528 18.508 19.000 0.060 0.000 0.942 282 A HN 1.382 nan 8.150 nan 0.000 0.514 283 G N 2.105 110.925 108.800 0.032 0.000 2.313 283 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 283 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 283 G C 0.004 174.911 174.900 0.011 0.000 1.023 283 G CA 0.235 45.346 45.100 0.018 0.000 0.626 283 G HN 0.842 nan 8.290 nan 0.000 0.503 284 D N 1.882 122.288 120.400 0.010 0.000 2.424 284 D HA 0.271 4.911 4.640 0.000 0.000 0.244 284 D C 0.240 176.529 176.300 -0.019 0.000 1.134 284 D CA 0.148 54.139 54.000 -0.015 0.000 0.881 284 D CB 0.310 41.099 40.800 -0.018 0.000 1.191 284 D HN 0.427 nan 8.370 nan 0.000 0.445 285 N N 1.930 120.597 118.700 -0.055 0.000 2.645 285 N HA 0.154 4.894 4.740 0.000 0.000 0.233 285 N C 0.294 175.754 175.510 -0.085 0.000 1.058 285 N CA -0.327 52.691 53.050 -0.053 0.000 0.942 285 N CB 1.312 39.767 38.487 -0.052 0.000 1.210 285 N HN 0.219 nan 8.380 nan 0.000 0.512 286 V N -0.447 119.438 119.914 -0.049 0.000 3.602 286 V HA 0.922 5.042 4.120 0.000 0.000 0.285 286 V C 0.592 176.657 176.094 -0.048 0.000 1.187 286 V CA -0.690 61.575 62.300 -0.059 0.000 0.940 286 V CB 1.151 32.956 31.823 -0.031 0.000 1.250 286 V HN 0.415 nan 8.190 nan 0.000 0.455 287 G N 0.272 109.045 108.800 -0.045 0.000 2.741 287 G HA2 0.643 4.603 3.960 0.000 0.000 0.293 287 G HA3 0.643 4.603 3.960 0.000 0.000 0.293 287 G C -1.471 173.418 174.900 -0.017 0.000 1.457 287 G CA -0.736 44.339 45.100 -0.041 0.000 1.098 287 G HN 0.755 nan 8.290 nan 0.000 0.536 288 L N 1.563 122.792 121.223 0.010 0.000 2.342 288 L HA 0.580 4.920 4.340 0.000 0.000 0.271 288 L C -0.641 176.241 176.870 0.020 0.000 1.008 288 L CA -1.057 53.791 54.840 0.014 0.000 0.818 288 L CB 2.365 44.447 42.059 0.039 0.000 1.296 288 L HN 0.289 nan 8.230 nan 0.000 0.427 289 L N 3.337 124.567 121.223 0.011 0.000 2.262 289 L HA 0.408 4.748 4.340 0.000 0.000 0.288 289 L C -0.374 176.506 176.870 0.018 0.000 1.035 289 L CA 0.073 54.922 54.840 0.016 0.000 0.820 289 L CB 1.034 43.097 42.059 0.006 0.000 1.204 289 L HN 0.359 nan 8.230 nan 0.000 0.424 290 L N 4.011 125.250 121.223 0.028 0.000 2.312 290 L HA 0.507 4.847 4.340 0.000 0.000 0.281 290 L C 0.353 177.234 176.870 0.020 0.000 1.070 290 L CA -0.453 54.403 54.840 0.026 0.000 0.805 290 L CB 0.889 42.969 42.059 0.035 0.000 1.174 290 L HN 0.535 nan 8.230 nan 0.000 0.434 291 R N 2.282 122.790 120.500 0.014 0.000 2.207 291 R HA 0.486 4.826 4.340 0.000 0.000 0.334 291 R C 0.504 176.810 176.300 0.010 0.000 1.013 291 R CA 0.379 56.485 56.100 0.010 0.000 0.858 291 R CB 0.829 31.132 30.300 0.005 0.000 1.094 291 R HN 0.878 nan 8.270 nan 0.000 0.457 292 G N 2.357 111.163 108.800 0.010 0.000 2.165 292 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 292 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 292 G C -0.625 174.280 174.900 0.009 0.000 1.035 292 G CA -0.004 45.101 45.100 0.008 0.000 0.744 292 G HN 0.507 nan 8.290 nan 0.000 0.501 293 V N 1.614 121.535 119.914 0.012 0.000 2.407 293 V HA 0.672 4.792 4.120 0.000 0.000 0.291 293 V C 1.022 177.123 176.094 0.013 0.000 1.018 293 V CA -0.165 62.142 62.300 0.013 0.000 0.842 293 V CB 1.615 33.449 31.823 0.018 0.000 0.996 293 V HN 1.084 nan 8.190 nan 0.000 0.426 294 S N 5.598 121.303 115.700 0.007 0.000 2.576 294 S HA 0.129 4.599 4.470 0.000 0.000 0.272 294 S C 1.076 175.679 174.600 0.005 0.000 1.352 294 S CA -0.033 58.170 58.200 0.005 0.000 1.021 294 S CB 0.533 63.733 63.200 0.000 0.000 0.887 294 S HN 0.734 nan 8.310 nan 0.000 0.542 295 R N 0.219 120.719 120.500 0.000 0.000 2.316 295 R HA -0.014 4.326 4.340 0.000 0.000 0.202 295 R C 1.056 177.349 176.300 -0.011 0.000 1.029 295 R CA 1.060 57.157 56.100 -0.006 0.000 1.018 295 R CB -0.106 30.184 30.300 -0.017 0.000 0.888 295 R HN 0.792 nan 8.270 nan 0.000 0.471 296 E N -0.097 120.098 120.200 -0.008 0.000 2.162 296 E HA -0.043 4.307 4.350 0.000 0.000 0.193 296 E C 1.196 177.792 176.600 -0.006 0.000 0.953 296 E CA 0.636 57.030 56.400 -0.010 0.000 0.849 296 E CB 0.234 29.928 29.700 -0.010 0.000 0.810 296 E HN 0.289 nan 8.360 nan 0.000 0.470 297 E N 0.009 120.207 120.200 -0.003 0.000 2.393 297 E HA -0.082 4.268 4.350 0.000 0.000 0.201 297 E C -0.365 176.236 176.600 0.001 0.000 1.025 297 E CA 0.452 56.851 56.400 -0.002 0.000 0.856 297 E CB 0.240 29.940 29.700 0.000 0.000 0.771 297 E HN -0.035 nan 8.360 nan 0.000 0.526 298 V N 1.258 121.175 119.914 0.005 0.000 2.638 298 V HA 0.269 4.390 4.120 0.000 0.000 0.306 298 V C -0.427 175.673 176.094 0.009 0.000 1.052 298 V CA -0.785 61.522 62.300 0.011 0.000 0.885 298 V CB 1.914 33.752 31.823 0.024 0.000 0.999 298 V HN 0.160 nan 8.190 nan 0.000 0.424 299 E N 3.822 124.027 120.200 0.008 0.000 2.433 299 E HA 0.531 4.881 4.350 0.000 0.000 0.278 299 E C -0.733 175.876 176.600 0.015 0.000 0.976 299 E CA -1.192 55.213 56.400 0.009 0.000 0.793 299 E CB 2.169 31.869 29.700 0.001 0.000 1.311 299 E HN 0.541 nan 8.360 nan 0.000 0.460 300 R N 0.080 120.593 120.500 0.022 0.000 2.640 300 R HA 0.251 4.591 4.340 0.000 0.000 0.270 300 R C 0.846 177.156 176.300 0.015 0.000 1.024 300 R CA 1.836 57.954 56.100 0.030 0.000 1.085 300 R CB -0.088 30.238 30.300 0.043 0.000 0.963 300 R HN 0.920 nan 8.270 nan 0.000 0.426 301 G N 1.917 110.719 108.800 0.005 0.000 2.279 301 G HA2 -0.284 3.676 3.960 0.000 0.000 0.223 301 G HA3 -0.284 3.676 3.960 0.000 0.000 0.223 301 G C -0.111 174.772 174.900 -0.029 0.000 1.015 301 G CA 0.241 45.332 45.100 -0.015 0.000 0.621 301 G HN 0.635 nan 8.290 nan 0.000 0.506 302 Q N 0.242 120.027 119.800 -0.024 0.000 2.316 302 Q HA 0.619 4.959 4.340 0.000 0.000 0.215 302 Q C 0.399 176.373 176.000 -0.042 0.000 1.020 302 Q CA -0.016 55.764 55.803 -0.038 0.000 0.970 302 Q CB 2.012 30.732 28.738 -0.030 0.000 1.187 302 Q HN 1.022 nan 8.270 nan 0.000 0.546 303 V N -1.994 117.885 119.914 -0.058 0.000 2.914 303 V HA 0.657 4.777 4.120 0.000 0.000 0.314 303 V C -0.987 175.066 176.094 -0.068 0.000 1.084 303 V CA -1.095 61.159 62.300 -0.076 0.000 0.963 303 V CB 1.428 33.187 31.823 -0.107 0.000 1.025 303 V HN 0.588 nan 8.190 nan 0.000 0.432 304 L N 3.188 124.360 121.223 -0.085 0.000 2.317 304 L HA 0.990 5.330 4.340 0.000 0.000 0.281 304 L C 0.211 176.981 176.870 -0.166 0.000 1.024 304 L CA -0.342 54.481 54.840 -0.028 0.000 0.810 304 L CB 1.615 43.728 42.059 0.090 0.000 1.240 304 L HN 1.133 nan 8.230 nan 0.000 0.427 305 A N 2.250 125.038 122.820 -0.054 0.000 2.599 305 A HA 0.529 4.849 4.320 0.000 0.000 0.290 305 A C -1.167 176.499 177.584 0.136 0.000 1.101 305 A CA -0.854 51.106 52.037 -0.128 0.000 0.674 305 A CB 1.451 20.350 19.000 -0.168 0.000 1.277 305 A HN 0.666 nan 8.150 nan 0.000 0.419 306 K N 1.205 121.729 120.400 0.205 0.000 2.491 306 K HA 0.259 4.579 4.320 0.000 0.000 0.279 306 K C -2.416 174.240 176.600 0.093 0.000 1.026 306 K CA -0.373 56.034 56.287 0.200 0.000 1.070 306 K CB -0.007 32.597 32.500 0.173 0.000 0.887 306 K HN 0.277 nan 8.250 nan 0.000 0.481 307 P HA -0.022 nan 4.420 nan 0.000 0.262 307 P C 0.471 177.790 177.300 0.031 0.000 1.182 307 P CA 1.290 64.417 63.100 0.045 0.000 0.761 307 P CB 0.629 32.352 31.700 0.039 0.000 0.795 308 G N 2.711 111.522 108.800 0.018 0.000 2.189 308 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 308 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 308 G C 1.178 176.087 174.900 0.014 0.000 0.975 308 G CA 0.695 45.803 45.100 0.013 0.000 0.644 308 G HN 0.622 nan 8.290 nan 0.000 0.537 309 S N -1.120 114.588 115.700 0.014 0.000 2.470 309 S HA 0.532 5.002 4.470 0.000 0.000 0.225 309 S C 0.852 175.453 174.600 0.002 0.000 1.006 309 S CA 1.041 59.248 58.200 0.012 0.000 0.934 309 S CB 0.428 63.637 63.200 0.015 0.000 0.778 309 S HN 1.383 nan 8.310 nan 0.000 0.517 310 I N 0.541 121.106 120.570 -0.008 0.000 2.918 310 I HA 0.463 4.633 4.170 0.000 0.000 0.301 310 I C -1.650 174.457 176.117 -0.018 0.000 1.312 310 I CA -0.355 60.939 61.300 -0.009 0.000 1.007 310 I CB 2.137 40.117 38.000 -0.034 0.000 1.281 310 I HN 0.084 nan 8.210 nan 0.000 0.440 311 T N 5.951 120.508 114.554 0.006 0.000 2.907 311 T HA 0.606 4.956 4.350 0.000 0.000 0.292 311 T C -2.874 171.673 174.700 -0.255 0.000 1.043 311 T CA -1.290 60.756 62.100 -0.091 0.000 1.003 311 T CB 1.928 70.807 68.868 0.018 0.000 1.084 311 T HN 0.375 nan 8.240 nan 0.000 0.483 312 P HA 0.629 nan 4.420 nan 0.000 0.287 312 P C -1.289 175.458 177.300 -0.922 0.000 1.270 312 P CA -0.387 62.437 63.100 -0.459 0.000 0.844 312 P CB 1.221 32.741 31.700 -0.299 0.000 1.068 313 H N -1.040 117.957 119.070 -0.122 0.000 2.918 313 H HA 0.436 4.992 4.556 0.000 0.000 0.303 313 H C 0.498 175.769 175.328 -0.095 0.000 1.380 313 H CA -0.322 55.670 56.048 -0.094 0.000 1.134 313 H CB 1.626 31.330 29.762 -0.097 0.000 1.842 313 H HN 0.380 nan 8.280 nan 0.000 0.533 314 T N -2.783 111.841 114.554 0.117 0.000 3.051 314 T HA 0.290 4.640 4.350 0.000 0.000 0.254 314 T C -0.027 174.741 174.700 0.113 0.000 0.916 314 T CA -0.317 61.822 62.100 0.065 0.000 0.894 314 T CB 0.416 69.297 68.868 0.022 0.000 1.251 314 T HN 0.243 nan 8.240 nan 0.000 0.517 315 K N 1.821 122.293 120.400 0.120 0.000 2.235 315 K HA 0.693 5.013 4.320 0.000 0.000 0.266 315 K C -1.216 175.494 176.600 0.183 0.000 0.980 315 K CA -0.901 55.435 56.287 0.081 0.000 0.849 315 K CB 1.364 33.880 32.500 0.027 0.000 1.098 315 K HN 0.457 nan 8.250 nan 0.000 0.445 316 F N -1.204 118.707 119.950 -0.065 0.000 2.686 316 F HA 0.487 5.014 4.527 0.000 0.000 0.311 316 F C -0.845 174.971 175.800 0.028 0.000 1.128 316 F CA -1.242 56.734 58.000 -0.040 0.000 0.946 316 F CB 1.311 40.276 39.000 -0.059 0.000 1.336 316 F HN 0.393 nan 8.300 nan 0.000 0.457 317 E N 1.280 121.633 120.200 0.255 0.000 2.222 317 E HA 0.786 5.136 4.350 0.000 0.000 0.272 317 E C -1.505 175.320 176.600 0.374 0.000 0.982 317 E CA -1.120 55.389 56.400 0.183 0.000 0.842 317 E CB 1.900 31.681 29.700 0.135 0.000 1.144 317 E HN 1.080 nan 8.360 nan 0.000 0.397 318 A N 2.055 125.040 122.820 0.275 0.000 2.547 318 A HA 0.406 4.726 4.320 0.000 0.000 0.297 318 A C -1.208 176.422 177.584 0.076 0.000 1.056 318 A CA -0.602 51.636 52.037 0.336 0.000 0.688 318 A CB 1.969 21.404 19.000 0.724 0.000 1.282 318 A HN 0.405 nan 8.150 nan 0.000 0.400 319 S N 0.804 116.543 115.700 0.065 0.000 2.457 319 S HA 0.703 5.173 4.470 0.000 0.000 0.289 319 S C -0.494 174.071 174.600 -0.058 0.000 1.163 319 S CA -0.314 57.867 58.200 -0.032 0.000 1.078 319 S CB 0.318 63.515 63.200 -0.005 0.000 0.987 319 S HN 1.091 nan 8.310 nan 0.000 0.482 320 V N 4.555 124.404 119.914 -0.109 0.000 3.102 320 V HA 0.621 4.741 4.120 0.000 0.000 0.312 320 V C -1.419 174.708 176.094 0.056 0.000 1.135 320 V CA -0.895 61.374 62.300 -0.051 0.000 1.022 320 V CB 2.001 33.762 31.823 -0.103 0.000 1.056 320 V HN 0.851 nan 8.190 nan 0.000 0.436 321 Y N 2.526 122.801 120.300 -0.042 0.000 2.421 321 Y HA 0.735 5.285 4.550 0.000 0.000 0.339 321 Y C -1.316 174.600 175.900 0.025 0.000 0.996 321 Y CA -1.448 56.637 58.100 -0.025 0.000 1.046 321 Y CB 1.579 40.007 38.460 -0.052 0.000 1.226 321 Y HN 0.430 nan 8.280 nan 0.000 0.445 322 I N 7.085 127.135 120.570 -0.866 0.000 2.362 322 I HA 0.238 4.408 4.170 0.000 0.000 0.289 322 I C -0.196 175.400 176.117 -0.869 0.000 0.994 322 I CA -0.955 59.996 61.300 -0.582 0.000 1.158 322 I CB 1.302 39.188 38.000 -0.191 0.000 1.315 322 I HN 0.598 nan 8.210 nan 0.000 0.451 323 L N 5.502 126.408 121.223 -0.528 0.000 2.506 323 L HA 0.054 4.394 4.340 0.000 0.000 0.281 323 L C 1.063 177.821 176.870 -0.187 0.000 1.228 323 L CA 0.413 55.068 54.840 -0.309 0.000 0.850 323 L CB 0.193 42.197 42.059 -0.093 0.000 1.110 323 L HN 0.591 nan 8.230 nan 0.000 0.496 324 K N 1.806 122.160 120.400 -0.077 0.000 2.118 324 K HA 0.041 4.361 4.320 0.000 0.000 0.240 324 K C 0.850 177.446 176.600 -0.007 0.000 1.035 324 K CA -0.427 55.842 56.287 -0.030 0.000 0.899 324 K CB 0.944 33.456 32.500 0.020 0.000 1.085 324 K HN 0.423 nan 8.250 nan 0.000 0.498 325 K N 1.166 121.571 120.400 0.009 0.000 2.031 325 K HA -0.158 4.162 4.320 0.000 0.000 0.205 325 K C 1.781 178.393 176.600 0.020 0.000 1.049 325 K CA 1.467 57.771 56.287 0.029 0.000 0.939 325 K CB 0.034 32.568 32.500 0.056 0.000 0.717 325 K HN 0.590 nan 8.250 nan 0.000 0.438 326 E N 0.885 121.095 120.200 0.018 0.000 2.273 326 E HA -0.211 4.139 4.350 0.000 0.000 0.198 326 E C 0.453 177.063 176.600 0.017 0.000 1.002 326 E CA 1.259 57.668 56.400 0.015 0.000 0.828 326 E CB 0.100 29.809 29.700 0.016 0.000 0.747 326 E HN 0.538 nan 8.360 nan 0.000 0.491 327 E N -1.088 119.126 120.200 0.023 0.000 2.444 327 E HA 0.164 4.514 4.350 0.000 0.000 0.191 327 E C 0.767 177.379 176.600 0.020 0.000 1.041 327 E CA 0.304 56.721 56.400 0.029 0.000 0.883 327 E CB 0.741 30.474 29.700 0.056 0.000 1.024 327 E HN 0.365 nan 8.360 nan 0.000 0.470 328 G N 1.166 109.974 108.800 0.012 0.000 2.132 328 G HA2 -0.228 3.732 3.960 0.000 0.000 0.234 328 G HA3 -0.228 3.732 3.960 0.000 0.000 0.234 328 G C 0.423 175.329 174.900 0.009 0.000 0.989 328 G CA -0.216 44.888 45.100 0.007 0.000 0.676 328 G HN 0.501 nan 8.290 nan 0.000 0.522 329 G N -0.859 107.948 108.800 0.011 0.000 2.702 329 G HA2 0.666 4.626 3.960 0.000 0.000 0.254 329 G HA3 0.666 4.626 3.960 0.000 0.000 0.254 329 G C 0.433 175.363 174.900 0.050 0.000 1.380 329 G CA -0.737 44.370 45.100 0.011 0.000 1.042 329 G HN 0.515 nan 8.290 nan 0.000 0.557 330 R N -0.404 120.126 120.500 0.049 0.000 2.873 330 R HA 0.098 4.438 4.340 0.000 0.000 0.267 330 R C 0.723 177.077 176.300 0.090 0.000 1.009 330 R CA 0.357 56.503 56.100 0.077 0.000 1.152 330 R CB 0.104 30.396 30.300 -0.013 0.000 1.047 330 R HN 0.821 nan 8.270 nan 0.000 0.470 331 H N -1.899 117.158 119.070 -0.022 0.000 3.058 331 H HA 0.147 4.703 4.556 0.000 0.000 0.266 331 H C -0.118 175.192 175.328 -0.030 0.000 1.135 331 H CA -0.056 55.978 56.048 -0.024 0.000 1.174 331 H CB 0.488 30.242 29.762 -0.014 0.000 1.581 331 H HN 0.563 nan 8.280 nan 0.000 0.553 332 T N -1.924 112.357 114.554 -0.455 0.000 2.896 332 T HA 0.628 4.978 4.350 0.000 0.000 0.297 332 T C 0.591 175.143 174.700 -0.247 0.000 1.108 332 T CA -0.364 61.539 62.100 -0.328 0.000 1.004 332 T CB 2.528 71.170 68.868 -0.377 0.000 1.159 332 T HN 0.264 nan 8.240 nan 0.000 0.499 333 G N 0.267 108.908 108.800 -0.264 0.000 2.508 333 G HA2 0.674 4.634 3.960 0.000 0.000 0.278 333 G HA3 0.674 4.634 3.960 0.000 0.000 0.278 333 G C -0.816 173.849 174.900 -0.391 0.000 1.389 333 G CA -0.768 44.108 45.100 -0.374 0.000 1.050 333 G HN 1.105 nan 8.290 nan 0.000 0.522 334 F N -3.464 116.112 119.950 -0.623 0.000 2.741 334 F HA 0.779 5.306 4.527 0.000 0.000 0.313 334 F C -1.581 173.789 175.800 -0.717 0.000 1.153 334 F CA -2.104 55.487 58.000 -0.682 0.000 0.931 334 F CB 0.972 39.551 39.000 -0.701 0.000 1.335 334 F HN 0.362 nan 8.300 nan 0.000 0.460 335 F N -0.639 119.441 119.950 0.218 0.000 2.671 335 F HA 0.681 5.208 4.527 0.000 0.000 0.373 335 F C 0.587 176.534 175.800 0.244 0.000 1.122 335 F CA -1.358 56.715 58.000 0.123 0.000 1.082 335 F CB 1.008 40.049 39.000 0.068 0.000 1.399 335 F HN 0.515 nan 8.300 nan 0.000 0.509 336 T N 0.392 115.158 114.554 0.352 0.000 2.901 336 T HA 0.411 4.761 4.350 0.000 0.000 0.301 336 T C 0.748 175.574 174.700 0.210 0.000 1.012 336 T CA 1.310 63.542 62.100 0.219 0.000 1.135 336 T CB 0.331 69.285 68.868 0.143 0.000 0.936 336 T HN 0.955 nan 8.240 nan 0.000 0.539 337 G N 2.656 111.542 108.800 0.142 0.000 2.278 337 G HA2 -0.233 3.727 3.960 0.000 0.000 0.210 337 G HA3 -0.233 3.727 3.960 0.000 0.000 0.210 337 G C 0.044 175.022 174.900 0.131 0.000 1.000 337 G CA -0.226 44.942 45.100 0.113 0.000 0.635 337 G HN 0.780 nan 8.290 nan 0.000 0.495 338 Y N 2.342 122.652 120.300 0.017 0.000 2.895 338 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 338 Y C 1.017 176.814 175.900 -0.171 0.000 1.261 338 Y CA 0.653 58.664 58.100 -0.147 0.000 1.560 338 Y CB 0.307 38.499 38.460 -0.448 0.000 1.253 338 Y HN 0.279 nan 8.280 nan 0.000 0.582 339 R N 7.843 128.020 120.500 -0.537 0.000 2.674 339 R HA 0.278 4.618 4.340 0.000 0.000 0.270 339 R C -2.601 173.390 176.300 -0.515 0.000 1.492 339 R CA -1.632 54.222 56.100 -0.410 0.000 1.624 339 R CB 0.339 30.542 30.300 -0.161 0.000 1.307 339 R HN 0.488 nan 8.270 nan 0.000 0.683 340 P HA 0.077 nan 4.420 nan 0.000 0.312 340 P C -0.825 176.214 177.300 -0.435 0.000 1.307 340 P CA -0.201 62.470 63.100 -0.715 0.000 0.738 340 P CB 0.645 31.759 31.700 -0.977 0.000 1.422 341 Q N -0.987 118.575 119.800 -0.395 0.000 2.316 341 Q HA 0.441 4.781 4.340 0.000 0.000 0.264 341 Q C -1.081 174.713 176.000 -0.345 0.000 0.987 341 Q CA -0.302 55.384 55.803 -0.194 0.000 0.852 341 Q CB 0.813 29.508 28.738 -0.071 0.000 1.287 341 Q HN 0.340 nan 8.270 nan 0.000 0.448 342 F N 2.278 122.236 119.950 0.012 0.000 2.361 342 F HA 0.178 4.705 4.527 0.000 0.000 0.364 342 F C -0.040 175.715 175.800 -0.074 0.000 1.120 342 F CA -0.845 57.102 58.000 -0.088 0.000 1.102 342 F CB 0.644 39.570 39.000 -0.123 0.000 1.183 342 F HN 0.404 nan 8.300 nan 0.000 0.476 343 Y N 5.042 125.290 120.300 -0.088 0.000 2.650 343 Y HA 0.369 4.919 4.550 0.000 0.000 0.343 343 Y C -1.115 174.716 175.900 -0.117 0.000 1.078 343 Y CA -1.289 56.793 58.100 -0.030 0.000 1.356 343 Y CB -0.291 38.166 38.460 -0.006 0.000 1.204 343 Y HN 0.358 nan 8.280 nan 0.000 0.508 344 F N 6.566 126.403 119.950 -0.189 0.000 2.375 344 F HA 0.381 4.908 4.527 0.000 0.000 0.362 344 F C 1.082 176.652 175.800 -0.384 0.000 1.129 344 F CA -0.310 57.581 58.000 -0.181 0.000 1.154 344 F CB 0.683 39.609 39.000 -0.124 0.000 1.205 344 F HN 0.653 nan 8.300 nan 0.000 0.513 345 R N -0.081 120.310 120.500 -0.182 0.000 1.300 345 R HA -0.297 4.043 4.340 0.000 0.000 0.029 345 R C 1.651 177.764 176.300 -0.311 0.000 0.959 345 R CA 2.418 58.426 56.100 -0.152 0.000 1.961 345 R CB -1.433 28.833 30.300 -0.056 0.000 0.177 345 R HN 0.690 nan 8.270 nan 0.000 0.727 346 T N -3.046 111.280 114.554 -0.381 0.000 2.958 346 T HA 0.219 4.569 4.350 0.000 0.000 0.256 346 T C 0.421 174.982 174.700 -0.231 0.000 0.983 346 T CA 0.649 62.635 62.100 -0.190 0.000 0.924 346 T CB 0.714 69.575 68.868 -0.012 0.000 1.136 346 T HN 0.581 nan 8.240 nan 0.000 0.506 347 T N -0.196 114.096 114.554 -0.436 0.000 2.883 347 T HA 0.610 4.960 4.350 0.000 0.000 0.296 347 T C -1.705 173.025 174.700 0.049 0.000 1.117 347 T CA -0.858 61.223 62.100 -0.032 0.000 1.006 347 T CB 1.772 70.685 68.868 0.076 0.000 1.191 347 T HN -0.078 nan 8.240 nan 0.000 0.508 348 D N 0.748 121.349 120.400 0.334 0.000 2.389 348 D HA 0.502 5.142 4.640 0.000 0.000 0.247 348 D C -0.468 175.945 176.300 0.189 0.000 1.128 348 D CA -0.001 54.166 54.000 0.278 0.000 0.884 348 D CB 1.251 42.175 40.800 0.206 0.000 1.194 348 D HN 0.447 nan 8.370 nan 0.000 0.441 349 V N 2.196 122.249 119.914 0.232 0.000 2.623 349 V HA 0.226 4.346 4.120 0.000 0.000 0.304 349 V C 0.307 176.556 176.094 0.258 0.000 1.054 349 V CA -0.882 61.544 62.300 0.211 0.000 0.882 349 V CB 2.127 34.089 31.823 0.232 0.000 1.002 349 V HN 0.495 nan 8.190 nan 0.000 0.424 350 T N 3.163 117.816 114.554 0.164 0.000 2.900 350 T HA 0.576 4.926 4.350 0.000 0.000 0.307 350 T C 0.436 175.267 174.700 0.219 0.000 1.065 350 T CA 0.344 62.533 62.100 0.149 0.000 1.105 350 T CB 1.148 70.050 68.868 0.057 0.000 0.979 350 T HN 1.143 nan 8.240 nan 0.000 0.544 351 G N 0.168 109.135 108.800 0.278 0.000 2.720 351 G HA2 0.560 4.520 3.960 0.000 0.000 0.295 351 G HA3 0.560 4.520 3.960 0.000 0.000 0.295 351 G C -1.293 173.681 174.900 0.124 0.000 1.437 351 G CA -0.798 44.420 45.100 0.197 0.000 0.886 351 G HN 0.752 nan 8.290 nan 0.000 0.509 352 V N -0.011 119.894 119.914 -0.016 0.000 2.483 352 V HA 0.715 4.835 4.120 0.000 0.000 0.295 352 V C 0.343 176.369 176.094 -0.114 0.000 1.035 352 V CA -1.005 61.257 62.300 -0.062 0.000 0.896 352 V CB 1.259 33.048 31.823 -0.056 0.000 0.986 352 V HN 0.590 nan 8.190 nan 0.000 0.447 353 V N 4.130 123.958 119.914 -0.143 0.000 2.644 353 V HA 0.569 4.689 4.120 0.000 0.000 0.295 353 V C 0.227 176.230 176.094 -0.152 0.000 1.053 353 V CA -0.587 61.550 62.300 -0.272 0.000 0.987 353 V CB 1.529 33.068 31.823 -0.473 0.000 1.006 353 V HN 0.985 nan 8.190 nan 0.000 0.472 354 R N 3.759 124.163 120.500 -0.159 0.000 2.507 354 R HA 0.480 4.820 4.340 0.000 0.000 0.298 354 R C -1.218 175.123 176.300 0.067 0.000 1.087 354 R CA -0.633 55.457 56.100 -0.016 0.000 0.917 354 R CB 0.881 31.180 30.300 -0.001 0.000 1.173 354 R HN 0.730 nan 8.270 nan 0.000 0.472 355 L N 5.936 127.227 121.223 0.113 0.000 2.485 355 L HA 0.261 4.601 4.340 0.000 0.000 0.275 355 L C -1.578 175.379 176.870 0.146 0.000 1.207 355 L CA -1.550 53.402 54.840 0.188 0.000 0.855 355 L CB 0.283 42.433 42.059 0.151 0.000 1.114 355 L HN 0.492 nan 8.230 nan 0.000 0.485 356 P HA 0.113 nan 4.420 nan 0.000 0.276 356 P C -1.277 176.073 177.300 0.082 0.000 1.252 356 P CA -0.684 62.481 63.100 0.108 0.000 0.802 356 P CB 0.519 32.285 31.700 0.110 0.000 1.035 357 Q N -0.036 119.802 119.800 0.064 0.000 2.286 357 Q HA 0.365 4.705 4.340 0.000 0.000 0.290 357 Q C 1.376 177.406 176.000 0.049 0.000 1.049 357 Q CA 1.432 57.266 55.803 0.051 0.000 0.923 357 Q CB -0.509 28.253 28.738 0.041 0.000 1.183 357 Q HN 0.866 nan 8.270 nan 0.000 0.383 358 G N 0.718 109.544 108.800 0.043 0.000 2.279 358 G HA2 -0.240 3.720 3.960 0.000 0.000 0.223 358 G HA3 -0.240 3.720 3.960 0.000 0.000 0.223 358 G C -0.110 174.812 174.900 0.037 0.000 1.015 358 G CA -0.102 45.021 45.100 0.038 0.000 0.621 358 G HN 0.529 nan 8.290 nan 0.000 0.506 359 V N 0.814 120.757 119.914 0.047 0.000 2.435 359 V HA 0.670 4.790 4.120 0.000 0.000 0.290 359 V C 0.836 176.959 176.094 0.048 0.000 1.030 359 V CA -0.020 62.303 62.300 0.039 0.000 0.881 359 V CB 1.556 33.410 31.823 0.052 0.000 0.983 359 V HN 0.370 nan 8.190 nan 0.000 0.445 360 E N 2.910 123.130 120.200 0.032 0.000 2.391 360 E HA 0.327 4.677 4.350 0.000 0.000 0.206 360 E C 0.177 176.827 176.600 0.084 0.000 0.851 360 E CA 0.140 56.589 56.400 0.082 0.000 1.059 360 E CB 1.236 30.990 29.700 0.090 0.000 1.065 360 E HN 0.708 nan 8.360 nan 0.000 0.512 361 M N 1.407 120.948 119.600 -0.099 0.000 2.322 361 M HA 0.315 4.796 4.480 0.000 0.000 0.286 361 M C -1.946 174.077 176.300 -0.461 0.000 1.111 361 M CA -0.563 54.498 55.300 -0.399 0.000 0.941 361 M CB 2.078 34.385 32.600 -0.488 0.000 1.671 361 M HN -0.276 nan 8.290 nan 0.000 0.470 362 V N 5.573 125.017 119.914 -0.783 0.000 2.539 362 V HA 0.559 4.679 4.120 0.000 0.000 0.292 362 V C 0.117 175.806 176.094 -0.675 0.000 1.045 362 V CA -0.597 61.267 62.300 -0.728 0.000 0.945 362 V CB 1.684 32.929 31.823 -0.964 0.000 0.993 362 V HN 0.865 nan 8.190 nan 0.000 0.464 363 M N 4.254 123.625 119.600 -0.381 0.000 2.664 363 M HA 0.506 4.986 4.480 0.000 0.000 0.314 363 M C -2.810 173.373 176.300 -0.195 0.000 1.200 363 M CA -2.425 52.708 55.300 -0.279 0.000 0.916 363 M CB 1.372 33.855 32.600 -0.195 0.000 1.717 363 M HN 0.215 nan 8.290 nan 0.000 0.470 364 P HA 0.079 nan 4.420 nan 0.000 0.260 364 P C 0.892 178.122 177.300 -0.116 0.000 1.172 364 P CA 1.463 64.490 63.100 -0.122 0.000 0.760 364 P CB 0.256 31.908 31.700 -0.080 0.000 0.773 365 G N 2.367 111.065 108.800 -0.171 0.000 2.254 365 G HA2 -0.193 3.767 3.960 0.000 0.000 0.225 365 G HA3 -0.193 3.767 3.960 0.000 0.000 0.225 365 G C 0.143 175.013 174.900 -0.050 0.000 1.003 365 G CA -0.246 44.796 45.100 -0.095 0.000 0.622 365 G HN 0.482 nan 8.290 nan 0.000 0.507 366 D N 1.503 121.845 120.400 -0.096 0.000 2.361 366 D HA 0.463 5.103 4.640 0.000 0.000 0.239 366 D C 0.610 176.917 176.300 0.012 0.000 1.200 366 D CA 0.501 54.479 54.000 -0.037 0.000 0.915 366 D CB 0.409 41.158 40.800 -0.086 0.000 1.170 366 D HN 0.657 nan 8.370 nan 0.000 0.444 367 N N -0.589 118.156 118.700 0.074 0.000 2.371 367 N HA 0.500 5.240 4.740 0.000 0.000 0.291 367 N C -1.009 174.520 175.510 0.031 0.000 1.053 367 N CA -0.658 52.457 53.050 0.109 0.000 0.870 367 N CB 1.854 40.458 38.487 0.195 0.000 1.503 367 N HN 0.238 nan 8.380 nan 0.000 0.485 368 V N -0.990 118.910 119.914 -0.022 0.000 3.121 368 V HA 0.717 4.837 4.120 0.000 0.000 0.308 368 V C -0.932 175.068 176.094 -0.157 0.000 1.492 368 V CA -0.652 61.617 62.300 -0.052 0.000 1.034 368 V CB 1.444 33.254 31.823 -0.023 0.000 1.066 368 V HN 0.693 nan 8.190 nan 0.000 0.472 369 T N 2.405 116.881 114.554 -0.131 0.000 2.928 369 T HA 0.885 5.236 4.350 0.000 0.000 0.296 369 T C -1.090 173.584 174.700 -0.044 0.000 1.000 369 T CA -0.104 61.907 62.100 -0.147 0.000 0.989 369 T CB 1.133 69.992 68.868 -0.014 0.000 1.005 369 T HN 1.330 nan 8.240 nan 0.000 0.442 370 F N -0.842 119.180 119.950 0.119 0.000 2.923 370 F HA 0.870 5.397 4.527 0.000 0.000 0.323 370 F C -0.247 175.570 175.800 0.028 0.000 1.189 370 F CA -1.475 56.577 58.000 0.087 0.000 0.930 370 F CB 0.466 39.544 39.000 0.130 0.000 1.414 370 F HN 0.511 nan 8.300 nan 0.000 0.496 371 T N -0.696 114.090 114.554 0.386 0.000 2.950 371 T HA 0.870 5.220 4.350 0.000 0.000 0.288 371 T C -1.181 173.440 174.700 -0.131 0.000 1.035 371 T CA -0.614 61.524 62.100 0.063 0.000 1.028 371 T CB 1.688 70.543 68.868 -0.021 0.000 1.109 371 T HN 0.783 nan 8.240 nan 0.000 0.514 372 V N 0.921 120.531 119.914 -0.505 0.000 3.130 372 V HA 0.746 4.866 4.120 0.000 0.000 0.310 372 V C -0.856 174.928 176.094 -0.517 0.000 1.158 372 V CA -0.967 60.944 62.300 -0.647 0.000 1.029 372 V CB 2.002 33.051 31.823 -1.289 0.000 1.057 372 V HN 1.129 nan 8.190 nan 0.000 0.436 373 E N 1.961 121.961 120.200 -0.334 0.000 2.294 373 E HA 0.504 4.854 4.350 0.000 0.000 0.272 373 E C -1.838 174.697 176.600 -0.108 0.000 0.896 373 E CA -0.560 55.737 56.400 -0.171 0.000 0.802 373 E CB 1.534 31.173 29.700 -0.102 0.000 1.267 373 E HN 0.618 nan 8.360 nan 0.000 0.406 374 L N 5.027 126.218 121.223 -0.053 0.000 2.418 374 L HA 0.286 4.626 4.340 0.000 0.000 0.265 374 L C 1.405 178.276 176.870 0.001 0.000 1.143 374 L CA -0.427 54.408 54.840 -0.008 0.000 0.809 374 L CB 0.630 42.698 42.059 0.016 0.000 1.124 374 L HN 0.692 nan 8.230 nan 0.000 0.456 375 I N -0.098 120.483 120.570 0.019 0.000 2.252 375 I HA -0.123 4.047 4.170 0.000 0.000 0.245 375 I C 0.810 176.928 176.117 0.001 0.000 1.102 375 I CA 1.334 62.640 61.300 0.010 0.000 1.385 375 I CB -0.700 37.311 38.000 0.018 0.000 1.064 375 I HN 0.545 nan 8.210 nan 0.000 0.414 376 K N 0.510 120.910 120.400 0.000 0.000 2.395 376 K HA 0.616 4.936 4.320 0.000 0.000 0.245 376 K C -2.922 173.655 176.600 -0.040 0.000 1.017 376 K CA -2.025 54.251 56.287 -0.018 0.000 0.852 376 K CB 0.948 33.439 32.500 -0.016 0.000 1.311 376 K HN -0.270 nan 8.250 nan 0.000 0.452 377 P HA 0.249 nan 4.420 nan 0.000 0.274 377 P C -0.869 176.352 177.300 -0.132 0.000 1.246 377 P CA -0.572 62.471 63.100 -0.095 0.000 0.795 377 P CB 0.696 32.331 31.700 -0.108 0.000 1.006 378 V N -0.337 119.461 119.914 -0.192 0.000 3.048 378 V HA 0.534 4.654 4.120 0.000 0.000 0.303 378 V C -0.469 175.472 176.094 -0.254 0.000 1.214 378 V CA -1.132 61.012 62.300 -0.260 0.000 0.984 378 V CB 2.083 33.642 31.823 -0.439 0.000 1.054 378 V HN 0.611 nan 8.190 nan 0.000 0.430 379 A N 4.788 127.478 122.820 -0.218 0.000 2.475 379 A HA 0.643 4.963 4.320 0.000 0.000 0.293 379 A C -0.513 176.955 177.584 -0.194 0.000 1.252 379 A CA 0.285 52.226 52.037 -0.160 0.000 0.920 379 A CB -0.674 18.251 19.000 -0.125 0.000 1.125 379 A HN 0.677 nan 8.150 nan 0.000 0.528 380 L N 2.469 123.615 121.223 -0.128 0.000 2.342 380 L HA 0.675 5.015 4.340 0.000 0.000 0.271 380 L C -0.084 176.742 176.870 -0.073 0.000 1.008 380 L CA -0.565 54.160 54.840 -0.192 0.000 0.818 380 L CB 2.122 43.984 42.059 -0.328 0.000 1.296 380 L HN 0.827 nan 8.230 nan 0.000 0.427 381 E N 0.465 120.611 120.200 -0.090 0.000 2.390 381 E HA 0.341 4.691 4.350 0.000 0.000 0.277 381 E C -1.656 174.927 176.600 -0.028 0.000 0.939 381 E CA -1.029 55.342 56.400 -0.049 0.000 0.769 381 E CB 1.747 31.437 29.700 -0.016 0.000 1.251 381 E HN 0.411 nan 8.360 nan 0.000 0.450 382 E N 0.499 120.692 120.200 -0.012 0.000 2.452 382 E HA 0.228 4.578 4.350 0.000 0.000 0.261 382 E C 0.700 177.324 176.600 0.040 0.000 0.987 382 E CA 0.953 57.368 56.400 0.024 0.000 0.926 382 E CB 0.470 30.185 29.700 0.025 0.000 0.934 382 E HN 0.886 nan 8.360 nan 0.000 0.452 383 G N 2.045 110.883 108.800 0.063 0.000 2.279 383 G HA2 -0.283 3.677 3.960 0.000 0.000 0.223 383 G HA3 -0.283 3.677 3.960 0.000 0.000 0.223 383 G C 0.108 175.051 174.900 0.073 0.000 1.015 383 G CA -0.067 45.069 45.100 0.060 0.000 0.621 383 G HN 0.460 nan 8.290 nan 0.000 0.506 384 L N 2.467 123.742 121.223 0.087 0.000 2.660 384 L HA 0.534 4.874 4.340 0.000 0.000 0.272 384 L C 0.847 177.843 176.870 0.209 0.000 1.194 384 L CA 0.356 55.278 54.840 0.138 0.000 0.945 384 L CB -0.129 42.005 42.059 0.125 0.000 1.212 384 L HN 0.421 nan 8.230 nan 0.000 0.490 385 R N 4.295 124.881 120.500 0.144 0.000 2.532 385 R HA 0.761 5.101 4.340 0.000 0.000 0.272 385 R C -0.859 175.511 176.300 0.116 0.000 1.032 385 R CA -0.069 56.056 56.100 0.042 0.000 1.089 385 R CB 0.982 31.279 30.300 -0.004 0.000 1.098 385 R HN 0.662 nan 8.270 nan 0.000 0.526 386 F N -1.248 118.703 119.950 0.002 0.000 2.773 386 F HA 0.762 5.289 4.527 0.000 0.000 0.314 386 F C -1.827 173.958 175.800 -0.024 0.000 1.160 386 F CA -1.427 56.492 58.000 -0.136 0.000 0.920 386 F CB 0.900 39.541 39.000 -0.598 0.000 1.323 386 F HN 0.534 nan 8.300 nan 0.000 0.457 387 A N 1.208 124.225 122.820 0.328 0.000 2.380 387 A HA 0.864 5.184 4.320 0.000 0.000 0.315 387 A C -1.475 176.258 177.584 0.249 0.000 1.101 387 A CA -0.871 51.302 52.037 0.228 0.000 0.771 387 A CB 1.324 20.410 19.000 0.143 0.000 1.287 387 A HN 0.775 nan 8.150 nan 0.000 0.436 388 I N 2.185 122.821 120.570 0.110 0.000 2.355 388 I HA 0.385 4.555 4.170 0.000 0.000 0.288 388 I C 0.044 176.105 176.117 -0.093 0.000 0.999 388 I CA -0.228 61.015 61.300 -0.095 0.000 1.163 388 I CB 1.238 39.211 38.000 -0.044 0.000 1.316 388 I HN 0.672 nan 8.210 nan 0.000 0.454 389 R N 5.257 125.667 120.500 -0.149 0.000 2.854 389 R HA 0.679 5.019 4.340 0.000 0.000 0.271 389 R C -0.966 175.268 176.300 -0.110 0.000 0.996 389 R CA -1.006 55.031 56.100 -0.104 0.000 0.961 389 R CB 2.164 32.405 30.300 -0.099 0.000 1.182 389 R HN 0.474 nan 8.270 nan 0.000 0.479 390 E N 0.362 120.524 120.200 -0.064 0.000 2.255 390 E HA 0.239 4.589 4.350 0.000 0.000 0.256 390 E C -0.309 176.270 176.600 -0.034 0.000 0.887 390 E CA -0.426 55.948 56.400 -0.043 0.000 0.782 390 E CB 1.851 31.554 29.700 0.004 0.000 1.214 390 E HN 0.911 nan 8.360 nan 0.000 0.417 391 G N 2.488 111.266 108.800 -0.037 0.000 2.366 391 G HA2 -0.264 3.696 3.960 0.000 0.000 0.299 391 G HA3 -0.264 3.696 3.960 0.000 0.000 0.299 391 G C 0.926 175.803 174.900 -0.039 0.000 1.020 391 G CA 0.709 45.791 45.100 -0.029 0.000 1.026 391 G HN 1.129 nan 8.290 nan 0.000 0.512 392 G N -1.283 107.483 108.800 -0.057 0.000 2.320 392 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 392 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 392 G C 0.685 175.531 174.900 -0.090 0.000 1.033 392 G CA 0.909 45.960 45.100 -0.081 0.000 0.620 392 G HN 1.044 nan 8.290 nan 0.000 0.517 393 R N 1.115 121.578 120.500 -0.061 0.000 2.539 393 R HA 0.498 4.838 4.340 0.000 0.000 0.275 393 R C -0.117 176.148 176.300 -0.057 0.000 1.077 393 R CA 0.352 56.420 56.100 -0.052 0.000 1.097 393 R CB 0.538 30.821 30.300 -0.028 0.000 1.018 393 R HN 0.159 nan 8.270 nan 0.000 0.483 394 T N 2.018 116.541 114.554 -0.051 0.000 2.780 394 T HA 0.143 4.493 4.350 0.000 0.000 0.294 394 T C 1.197 175.888 174.700 -0.016 0.000 0.949 394 T CA -0.486 61.591 62.100 -0.039 0.000 1.074 394 T CB 1.113 69.963 68.868 -0.030 0.000 0.910 394 T HN 0.551 nan 8.240 nan 0.000 0.501 395 V N 0.973 120.882 119.914 -0.009 0.000 3.645 395 V HA 0.662 4.782 4.120 0.000 0.000 0.275 395 V C 0.758 176.847 176.094 -0.007 0.000 1.356 395 V CA 0.426 62.727 62.300 0.002 0.000 1.051 395 V CB -0.165 31.674 31.823 0.026 0.000 0.828 395 V HN 0.878 nan 8.190 nan 0.000 0.441 396 G N -0.820 107.989 108.800 0.015 0.000 2.608 396 G HA2 0.780 4.740 3.960 0.000 0.000 0.291 396 G HA3 0.780 4.740 3.960 0.000 0.000 0.291 396 G C -1.648 173.288 174.900 0.060 0.000 1.425 396 G CA -0.223 44.891 45.100 0.022 0.000 0.787 396 G HN 0.990 nan 8.290 nan 0.000 0.484 397 A N -0.970 121.889 122.820 0.064 0.000 2.455 397 A HA 0.988 5.308 4.320 0.000 0.000 0.300 397 A C 0.072 177.560 177.584 -0.160 0.000 1.040 397 A CA 0.190 52.206 52.037 -0.036 0.000 0.697 397 A CB 1.771 20.786 19.000 0.025 0.000 1.265 397 A HN 2.119 nan 8.150 nan 0.000 0.407 398 G N -0.584 107.861 108.800 -0.591 0.000 2.921 398 G HA2 0.663 4.623 3.960 0.000 0.000 0.291 398 G HA3 0.663 4.623 3.960 0.000 0.000 0.291 398 G C -1.724 172.711 174.900 -0.776 0.000 1.370 398 G CA -0.600 44.112 45.100 -0.646 0.000 0.847 398 G HN 1.202 nan 8.290 nan 0.000 0.532 399 V N -0.131 119.593 119.914 -0.316 0.000 2.760 399 V HA 0.399 4.519 4.120 0.000 0.000 0.309 399 V C -0.129 176.113 176.094 0.247 0.000 1.077 399 V CA -0.686 61.581 62.300 -0.056 0.000 0.910 399 V CB 1.943 33.761 31.823 -0.007 0.000 1.008 399 V HN 0.613 nan 8.190 nan 0.000 0.424 400 V N 4.303 124.427 119.914 0.349 0.000 2.485 400 V HA 0.148 4.268 4.120 0.000 0.000 0.287 400 V C 1.439 177.663 176.094 0.216 0.000 1.022 400 V CA 1.131 63.642 62.300 0.351 0.000 1.067 400 V CB 1.060 32.969 31.823 0.143 0.000 0.967 400 V HN 1.149 nan 8.190 nan 0.000 0.479 401 T N 1.416 116.112 114.554 0.236 0.000 2.990 401 T HA 0.268 4.618 4.350 0.000 0.000 0.249 401 T C 0.348 175.115 174.700 0.111 0.000 1.039 401 T CA -0.035 62.149 62.100 0.140 0.000 1.036 401 T CB 0.294 69.233 68.868 0.119 0.000 0.994 401 T HN 0.555 nan 8.240 nan 0.000 0.489 402 K N 0.275 120.759 120.400 0.139 0.000 2.587 402 K HA 0.533 4.853 4.320 0.000 0.000 0.276 402 K C -1.967 174.681 176.600 0.078 0.000 0.956 402 K CA -1.004 55.330 56.287 0.079 0.000 0.857 402 K CB 1.666 34.205 32.500 0.066 0.000 1.431 402 K HN -0.019 nan 8.250 nan 0.000 0.420 403 I N 5.305 125.867 120.570 -0.012 0.000 2.392 403 I HA 0.242 4.412 4.170 0.000 0.000 0.295 403 I C 0.534 176.620 176.117 -0.053 0.000 0.985 403 I CA -0.515 60.732 61.300 -0.089 0.000 1.221 403 I CB 1.363 39.188 38.000 -0.293 0.000 1.366 403 I HN 0.742 nan 8.210 nan 0.000 0.467 404 L N 3.802 125.012 121.223 -0.021 0.000 2.781 404 L HA 0.396 4.736 4.340 0.000 0.000 0.245 404 L C 0.449 177.326 176.870 0.012 0.000 1.118 404 L CA 0.278 55.120 54.840 0.003 0.000 0.918 404 L CB 0.449 42.521 42.059 0.022 0.000 1.246 404 L HN 0.678 nan 8.230 nan 0.000 0.526 405 E N 0.000 120.210 120.200 0.016 0.000 2.725 405 E HA 0.000 4.350 4.350 0.000 0.000 0.291 405 E CA 0.000 56.471 56.400 0.118 0.000 0.976 405 E CB 0.000 29.748 29.700 0.080 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440