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 3ec7_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLKAGIVGIG XIGSDHLRRL ANTVSGVEVV AVCDIVAGRA QAALDKYAIE DATA SEQUENCE AKDYNDYHDL INDKDVEVVI ITASNEAHAD VAVAALNANK YVFCEKPLAV DATA SEQUENCE TAADCQRVIE AEQKNGKRXV QIGFXRRYDK GYVQLKNIID SGEIGQPLXV DATA SEQUENCE HGRHYNASTV PEYKTPQAIY ETLIHEIDVX HWLLNEDYKT VKVYFPRQSS DATA SEQUENCE LVTTLRDPQL VVXETTSGIN IVVEVFVNCQ YGYDIHCDVT GEKGXAELPT DATA SEQUENCE VASAAVRKAA KYSTDILVDW KQRFIDAYDI EFQDFFDRLN AGLPPAGPTS DATA SEQUENCE WDGYLAAVTA DACVKSQETG NTEIVELPSK PDFYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.685 174.700 -0.024 0.000 1.109 2 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 2 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 3 L N 3.765 124.975 121.223 -0.022 0.000 2.375 3 L HA 0.674 5.013 4.340 -0.001 0.000 0.268 3 L C 0.324 177.197 176.870 0.005 0.000 1.058 3 L CA -0.380 54.485 54.840 0.042 0.000 0.803 3 L CB 1.403 43.578 42.059 0.192 0.000 1.212 3 L HN 0.610 nan 8.230 nan 0.000 0.451 4 K N 1.504 121.941 120.400 0.063 0.000 2.274 4 K HA 0.785 5.104 4.320 -0.001 0.000 0.262 4 K C -1.001 175.661 176.600 0.102 0.000 0.961 4 K CA -0.561 55.753 56.287 0.046 0.000 0.833 4 K CB 1.918 34.447 32.500 0.048 0.000 1.102 4 K HN 0.680 nan 8.250 nan 0.000 0.436 5 A N 1.822 124.682 122.820 0.066 0.000 2.365 5 A HA 0.770 5.089 4.320 -0.001 0.000 0.318 5 A C -0.382 177.256 177.584 0.091 0.000 1.091 5 A CA -0.701 51.409 52.037 0.122 0.000 0.763 5 A CB 1.599 20.676 19.000 0.128 0.000 1.248 5 A HN 0.745 nan 8.150 nan 0.000 0.442 6 G N 0.671 109.541 108.800 0.117 0.000 2.416 6 G HA2 0.595 4.554 3.960 -0.001 0.000 0.329 6 G HA3 0.595 4.554 3.960 -0.001 0.000 0.329 6 G C -0.736 174.229 174.900 0.108 0.000 1.173 6 G CA -0.545 44.620 45.100 0.109 0.000 0.929 6 G HN 0.672 nan 8.290 nan 0.000 0.475 7 I N 1.662 122.291 120.570 0.099 0.000 2.362 7 I HA 0.221 4.390 4.170 -0.001 0.000 0.289 7 I C -0.380 175.798 176.117 0.102 0.000 0.994 7 I CA -0.945 60.412 61.300 0.095 0.000 1.158 7 I CB 2.125 40.170 38.000 0.074 0.000 1.315 7 I HN 0.010 nan 8.210 nan 0.000 0.451 8 V N 5.399 125.366 119.914 0.088 0.000 2.320 8 V HA 0.597 4.716 4.120 -0.001 0.000 0.265 8 V C 0.642 176.782 176.094 0.078 0.000 1.048 8 V CA -0.307 62.041 62.300 0.081 0.000 0.865 8 V CB 0.333 32.169 31.823 0.021 0.000 1.043 8 V HN 1.100 nan 8.190 nan 0.000 0.474 9 G N 5.773 114.628 108.800 0.091 0.000 2.662 9 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.558 9 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.558 9 G C -0.580 174.364 174.900 0.074 0.000 1.081 9 G CA -0.956 44.194 45.100 0.083 0.000 1.261 9 G HN 0.509 nan 8.290 nan 0.000 0.559 10 I N 2.344 122.957 120.570 0.070 0.000 2.320 10 I HA 0.324 4.493 4.170 -0.001 0.000 0.283 10 I C 1.370 177.518 176.117 0.051 0.000 1.086 10 I CA 0.314 61.651 61.300 0.062 0.000 1.539 10 I CB -0.495 37.546 38.000 0.068 0.000 1.504 10 I HN 0.457 nan 8.210 nan 0.000 0.661 14 G N 1.695 110.439 108.800 -0.092 0.000 2.529 14 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.219 14 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.219 14 G C 1.548 176.444 174.900 -0.006 0.000 1.177 14 G CA 2.012 47.106 45.100 -0.010 0.000 0.773 14 G HN 0.527 nan 8.290 nan 0.000 0.573 15 S N 0.711 116.416 115.700 0.008 0.000 2.387 15 S HA -0.064 4.405 4.470 -0.001 0.000 0.226 15 S C 1.797 176.392 174.600 -0.009 0.000 1.026 15 S CA 1.472 59.716 58.200 0.074 0.000 0.972 15 S CB -0.241 63.062 63.200 0.173 0.000 0.814 15 S HN 0.293 nan 8.310 nan 0.000 0.477 16 D N 1.602 121.957 120.400 -0.074 0.000 2.092 16 D HA -0.119 4.520 4.640 -0.001 0.000 0.193 16 D C 1.923 178.157 176.300 -0.109 0.000 0.994 16 D CA 1.514 55.429 54.000 -0.142 0.000 0.828 16 D CB -0.610 40.067 40.800 -0.205 0.000 0.963 16 D HN 0.432 nan 8.370 nan 0.000 0.450 17 H N -0.073 118.910 119.070 -0.145 0.000 2.387 17 H HA -0.054 4.501 4.556 -0.001 0.000 0.299 17 H C 2.107 177.276 175.328 -0.264 0.000 1.090 17 H CA 0.431 56.371 56.048 -0.180 0.000 1.332 17 H CB -0.694 29.021 29.762 -0.078 0.000 1.386 17 H HN 0.099 nan 8.280 nan 0.000 0.516 18 L N 1.101 122.281 121.223 -0.071 0.000 2.013 18 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 18 L C 2.594 179.309 176.870 -0.257 0.000 1.073 18 L CA 1.833 56.595 54.840 -0.130 0.000 0.753 18 L CB -0.525 41.507 42.059 -0.043 0.000 0.890 18 L HN 0.093 nan 8.230 nan 0.000 0.432 19 R N -0.674 119.577 120.500 -0.414 0.000 2.062 19 R HA -0.154 4.186 4.340 -0.001 0.000 0.231 19 R C 2.484 178.590 176.300 -0.324 0.000 1.136 19 R CA 1.524 57.283 56.100 -0.569 0.000 0.948 19 R CB -0.276 29.501 30.300 -0.871 0.000 0.845 19 R HN 0.344 nan 8.270 nan 0.000 0.430 20 R N 0.305 120.662 120.500 -0.240 0.000 2.112 20 R HA -0.179 4.160 4.340 -0.001 0.000 0.242 20 R C 2.444 178.583 176.300 -0.267 0.000 1.137 20 R CA 2.197 58.184 56.100 -0.188 0.000 0.944 20 R CB -0.559 29.675 30.300 -0.111 0.000 0.857 20 R HN 0.292 nan 8.270 nan 0.000 0.435 21 L N -0.492 120.506 121.223 -0.374 0.000 2.141 21 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 21 L C 2.566 179.248 176.870 -0.314 0.000 1.094 21 L CA 1.181 55.762 54.840 -0.432 0.000 0.763 21 L CB -0.401 41.348 42.059 -0.517 0.000 0.908 21 L HN 0.280 nan 8.230 nan 0.000 0.437 22 A N -0.441 122.233 122.820 -0.244 0.000 1.975 22 A HA -0.071 4.248 4.320 -0.001 0.000 0.215 22 A C 2.008 179.500 177.584 -0.153 0.000 1.170 22 A CA 1.036 52.965 52.037 -0.181 0.000 0.656 22 A CB -0.211 18.706 19.000 -0.140 0.000 0.821 22 A HN 0.354 nan 8.150 nan 0.000 0.449 23 N N -0.371 118.233 118.700 -0.160 0.000 2.245 23 N HA -0.048 4.691 4.740 -0.001 0.000 0.185 23 N C 1.647 177.098 175.510 -0.098 0.000 1.036 23 N CA 2.334 55.313 53.050 -0.118 0.000 0.857 23 N CB -0.444 37.971 38.487 -0.120 0.000 1.015 23 N HN 0.555 nan 8.380 nan 0.000 0.436 24 T N -2.212 112.281 114.554 -0.102 0.000 2.985 24 T HA 0.310 4.659 4.350 -0.001 0.000 0.254 24 T C 0.549 175.210 174.700 -0.065 0.000 1.021 24 T CA -0.226 61.835 62.100 -0.066 0.000 0.957 24 T CB 0.012 68.858 68.868 -0.036 0.000 1.047 24 T HN -0.209 nan 8.240 nan 0.000 0.511 25 V N 3.888 123.734 119.914 -0.114 0.000 2.432 25 V HA 0.526 4.645 4.120 -0.001 0.000 0.275 25 V C 0.496 176.505 176.094 -0.141 0.000 1.043 25 V CA -0.909 61.324 62.300 -0.111 0.000 0.925 25 V CB 1.081 32.805 31.823 -0.165 0.000 0.985 25 V HN 0.626 nan 8.190 nan 0.000 0.466 26 S N 2.872 118.520 115.700 -0.086 0.000 2.616 26 S HA 0.663 5.132 4.470 -0.001 0.000 0.277 26 S C 1.044 175.579 174.600 -0.110 0.000 1.234 26 S CA 0.117 58.265 58.200 -0.087 0.000 1.028 26 S CB 1.401 64.577 63.200 -0.039 0.000 0.988 26 S HN 2.028 nan 8.310 nan 0.000 0.522 27 G N -0.427 108.300 108.800 -0.121 0.000 2.143 27 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.249 27 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.249 27 G C -0.137 174.613 174.900 -0.249 0.000 0.981 27 G CA 0.122 45.152 45.100 -0.116 0.000 0.665 27 G HN 1.532 nan 8.290 nan 0.000 0.528 28 V N -0.386 119.289 119.914 -0.397 0.000 2.709 28 V HA 0.778 4.897 4.120 -0.001 0.000 0.308 28 V C -0.694 175.190 176.094 -0.351 0.000 1.062 28 V CA -0.784 61.169 62.300 -0.578 0.000 0.901 28 V CB 1.998 33.004 31.823 -1.362 0.000 1.003 28 V HN 0.308 nan 8.190 nan 0.000 0.425 29 E N 3.485 123.536 120.200 -0.248 0.000 2.199 29 E HA 0.560 4.909 4.350 -0.001 0.000 0.269 29 E C -1.352 175.168 176.600 -0.134 0.000 0.899 29 E CA -0.695 55.611 56.400 -0.157 0.000 0.772 29 E CB 2.315 31.960 29.700 -0.092 0.000 1.155 29 E HN 0.578 nan 8.360 nan 0.000 0.408 30 V N 5.092 124.937 119.914 -0.114 0.000 2.389 30 V HA 0.028 4.147 4.120 -0.001 0.000 0.264 30 V C 0.988 177.072 176.094 -0.017 0.000 1.049 30 V CA -0.060 62.200 62.300 -0.067 0.000 0.932 30 V CB 0.768 32.547 31.823 -0.074 0.000 1.011 30 V HN 0.640 nan 8.190 nan 0.000 0.475 31 V N 1.876 121.801 119.914 0.018 0.000 3.660 31 V HA 0.716 4.836 4.120 -0.001 0.000 0.276 31 V C 0.654 176.800 176.094 0.088 0.000 1.317 31 V CA 0.540 62.867 62.300 0.045 0.000 1.097 31 V CB -0.173 31.682 31.823 0.054 0.000 0.863 31 V HN 0.811 nan 8.190 nan 0.000 0.438 32 A N 0.448 123.334 122.820 0.110 0.000 2.589 32 A HA 0.836 5.155 4.320 -0.001 0.000 0.296 32 A C -0.865 176.816 177.584 0.161 0.000 1.062 32 A CA 0.039 52.190 52.037 0.189 0.000 0.686 32 A CB 2.061 21.247 19.000 0.309 0.000 1.282 32 A HN 1.198 nan 8.150 nan 0.000 0.404 33 V N -2.161 117.861 119.914 0.179 0.000 3.141 33 V HA 0.937 5.057 4.120 -0.001 0.000 0.312 33 V C -0.335 175.883 176.094 0.207 0.000 1.157 33 V CA -0.730 61.662 62.300 0.152 0.000 1.041 33 V CB 1.216 33.096 31.823 0.094 0.000 1.071 33 V HN 2.147 nan 8.190 nan 0.000 0.441 34 C N 1.731 121.132 119.300 0.168 0.000 2.947 34 C HA 0.712 5.171 4.460 -0.001 0.000 0.401 34 C C -1.729 173.345 174.990 0.140 0.000 1.019 34 C CA -0.036 59.092 59.018 0.184 0.000 1.230 34 C CB 0.003 27.878 27.740 0.225 0.000 1.644 34 C HN 1.209 nan 8.230 nan 0.000 0.523 35 D N 3.635 124.108 120.400 0.123 0.000 2.756 35 D HA 0.404 5.044 4.640 -0.001 0.000 0.226 35 D C 0.537 176.896 176.300 0.099 0.000 1.186 35 D CA -0.442 53.620 54.000 0.102 0.000 0.845 35 D CB 2.162 43.008 40.800 0.077 0.000 1.610 35 D HN 0.613 nan 8.370 nan 0.000 0.465 36 I N 1.084 121.711 120.570 0.094 0.000 2.500 36 I HA -0.062 4.107 4.170 -0.001 0.000 0.252 36 I C 0.758 176.910 176.117 0.059 0.000 1.142 36 I CA 0.585 61.935 61.300 0.084 0.000 1.451 36 I CB 0.414 38.468 38.000 0.091 0.000 1.093 36 I HN 0.143 nan 8.210 nan 0.000 0.430 37 V N 2.990 122.935 119.914 0.051 0.000 2.479 37 V HA 0.160 4.279 4.120 -0.001 0.000 0.281 37 V C 0.744 176.858 176.094 0.034 0.000 1.031 37 V CA -0.626 61.696 62.300 0.037 0.000 1.038 37 V CB 0.422 32.265 31.823 0.032 0.000 0.981 37 V HN 0.267 nan 8.190 nan 0.000 0.478 38 A N 4.585 127.421 122.820 0.027 0.000 2.511 38 A HA 0.526 4.845 4.320 -0.001 0.000 0.242 38 A C 1.589 179.183 177.584 0.016 0.000 1.069 38 A CA 0.594 52.644 52.037 0.022 0.000 0.763 38 A CB -0.261 18.749 19.000 0.017 0.000 1.001 38 A HN 2.016 nan 8.150 nan 0.000 0.498 39 G N 1.606 110.415 108.800 0.013 0.000 2.363 39 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.238 39 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.238 39 G C 1.489 176.394 174.900 0.010 0.000 1.062 39 G CA 0.692 45.796 45.100 0.007 0.000 0.629 39 G HN 0.726 nan 8.290 nan 0.000 0.514 40 R N 0.863 121.374 120.500 0.018 0.000 2.154 40 R HA -0.193 4.147 4.340 -0.001 0.000 0.236 40 R C 3.100 179.417 176.300 0.027 0.000 1.121 40 R CA 2.864 58.977 56.100 0.022 0.000 0.915 40 R CB -1.257 29.063 30.300 0.033 0.000 0.856 40 R HN 0.976 nan 8.270 nan 0.000 0.431 41 A N 0.672 123.515 122.820 0.038 0.000 1.903 41 A HA -0.291 4.028 4.320 -0.001 0.000 0.219 41 A C 2.191 179.794 177.584 0.032 0.000 1.191 41 A CA 2.128 54.192 52.037 0.045 0.000 0.638 41 A CB -0.573 18.461 19.000 0.057 0.000 0.823 41 A HN 0.414 nan 8.150 nan 0.000 0.451 42 Q N -0.633 119.177 119.800 0.016 0.000 2.079 42 Q HA 0.057 4.396 4.340 -0.001 0.000 0.200 42 Q C 2.111 178.108 176.000 -0.005 0.000 0.974 42 Q CA 1.966 57.771 55.803 0.003 0.000 0.840 42 Q CB -0.626 28.108 28.738 -0.008 0.000 0.898 42 Q HN 0.570 nan 8.270 nan 0.000 0.430 43 A N 0.388 123.202 122.820 -0.010 0.000 1.958 43 A HA -0.212 4.107 4.320 -0.001 0.000 0.221 43 A C 2.262 179.818 177.584 -0.047 0.000 1.178 43 A CA 2.162 54.181 52.037 -0.030 0.000 0.642 43 A CB -1.210 17.773 19.000 -0.027 0.000 0.816 43 A HN 0.529 nan 8.150 nan 0.000 0.453 44 A N -0.556 122.258 122.820 -0.011 0.000 1.929 44 A HA 0.065 4.384 4.320 -0.001 0.000 0.216 44 A C 2.127 179.746 177.584 0.057 0.000 1.176 44 A CA 1.307 53.353 52.037 0.015 0.000 0.628 44 A CB -0.507 18.551 19.000 0.097 0.000 0.816 44 A HN 0.476 nan 8.150 nan 0.000 0.444 45 L N -0.457 120.799 121.223 0.055 0.000 2.141 45 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 45 L C 1.946 178.828 176.870 0.019 0.000 1.094 45 L CA 1.206 56.082 54.840 0.060 0.000 0.763 45 L CB -0.654 41.425 42.059 0.033 0.000 0.908 45 L HN 0.311 nan 8.230 nan 0.000 0.437 46 D N 0.236 120.622 120.400 -0.023 0.000 2.097 46 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 46 D C 2.090 178.331 176.300 -0.098 0.000 0.984 46 D CA 1.081 55.052 54.000 -0.049 0.000 0.826 46 D CB -0.048 40.721 40.800 -0.051 0.000 0.973 46 D HN 0.178 nan 8.370 nan 0.000 0.460 47 K N -0.186 120.096 120.400 -0.196 0.000 2.020 47 K HA -0.188 4.132 4.320 -0.001 0.000 0.212 47 K C 1.121 177.497 176.600 -0.374 0.000 1.050 47 K CA 1.307 57.360 56.287 -0.390 0.000 0.929 47 K CB -0.094 31.975 32.500 -0.718 0.000 0.714 47 K HN 0.208 nan 8.250 nan 0.000 0.443 48 Y N -0.468 119.819 120.300 -0.021 0.000 2.571 48 Y HA 0.387 4.936 4.550 -0.001 0.000 0.275 48 Y C 0.244 176.129 175.900 -0.024 0.000 1.179 48 Y CA -0.060 58.025 58.100 -0.024 0.000 1.242 48 Y CB 0.296 38.739 38.460 -0.028 0.000 1.126 48 Y HN 0.153 nan 8.280 nan 0.000 0.524 49 A N 0.884 123.749 122.820 0.075 0.000 2.415 49 A HA -0.250 4.070 4.320 -0.001 0.000 0.292 49 A C -0.199 177.413 177.584 0.048 0.000 1.452 49 A CA 0.585 52.647 52.037 0.042 0.000 0.750 49 A CB -2.441 16.575 19.000 0.026 0.000 1.099 49 A HN 0.483 nan 8.150 nan 0.000 0.391 50 I N 1.194 121.797 120.570 0.056 0.000 2.378 50 I HA 0.276 4.445 4.170 -0.001 0.000 0.291 50 I C 0.229 176.356 176.117 0.017 0.000 0.992 50 I CA -0.599 60.722 61.300 0.035 0.000 1.154 50 I CB 1.421 39.448 38.000 0.044 0.000 1.315 50 I HN 0.354 nan 8.210 nan 0.000 0.448 51 E N 6.428 126.631 120.200 0.005 0.000 2.257 51 E HA 0.563 4.912 4.350 -0.001 0.000 0.278 51 E C -0.521 176.079 176.600 0.001 0.000 1.049 51 E CA -0.210 56.189 56.400 -0.001 0.000 0.876 51 E CB 1.452 31.149 29.700 -0.005 0.000 1.035 51 E HN 0.648 nan 8.360 nan 0.000 0.419 52 A N 3.040 125.860 122.820 -0.001 0.000 2.605 52 A HA 0.445 4.765 4.320 -0.001 0.000 0.294 52 A C -1.161 176.412 177.584 -0.019 0.000 1.062 52 A CA -1.043 50.998 52.037 0.007 0.000 0.682 52 A CB 1.020 20.034 19.000 0.023 0.000 1.278 52 A HN 0.314 nan 8.150 nan 0.000 0.410 53 K N 1.331 121.718 120.400 -0.021 0.000 2.349 53 K HA 0.409 4.728 4.320 -0.001 0.000 0.288 53 K C -0.629 175.837 176.600 -0.222 0.000 1.058 53 K CA 0.255 56.451 56.287 -0.152 0.000 0.953 53 K CB 0.748 33.160 32.500 -0.146 0.000 0.997 53 K HN 0.686 nan 8.250 nan 0.000 0.477 54 D N 2.499 122.728 120.400 -0.284 0.000 2.317 54 D HA 0.154 4.793 4.640 -0.001 0.000 0.234 54 D C -1.168 174.964 176.300 -0.280 0.000 1.112 54 D CA -0.493 53.408 54.000 -0.165 0.000 0.840 54 D CB 0.345 41.098 40.800 -0.079 0.000 1.078 54 D HN 0.324 nan 8.370 nan 0.000 0.486 55 Y N 2.829 123.156 120.300 0.044 0.000 2.377 55 Y HA 0.311 4.860 4.550 -0.001 0.000 0.339 55 Y C 1.192 177.122 175.900 0.051 0.000 1.011 55 Y CA -0.960 57.167 58.100 0.045 0.000 1.093 55 Y CB 1.618 40.112 38.460 0.056 0.000 1.201 55 Y HN 0.392 nan 8.280 nan 0.000 0.455 56 N N 0.419 119.231 118.700 0.188 0.000 2.354 56 N HA -0.103 4.636 4.740 -0.001 0.000 0.179 56 N C -0.433 175.155 175.510 0.131 0.000 1.021 56 N CA 0.967 54.094 53.050 0.129 0.000 0.887 56 N CB 0.267 38.803 38.487 0.081 0.000 0.974 56 N HN 0.634 nan 8.380 nan 0.000 0.437 57 D N -0.273 120.208 120.400 0.135 0.000 2.408 57 D HA 0.039 4.678 4.640 -0.001 0.000 0.243 57 D C 0.710 177.014 176.300 0.006 0.000 1.075 57 D CA -0.566 53.452 54.000 0.030 0.000 0.832 57 D CB 1.229 42.020 40.800 -0.014 0.000 1.162 57 D HN 0.097 nan 8.370 nan 0.000 0.515 58 Y N 2.889 123.222 120.300 0.056 0.000 2.274 58 Y HA -0.165 4.384 4.550 -0.001 0.000 0.290 58 Y C 1.931 177.749 175.900 -0.137 0.000 1.145 58 Y CA 1.224 59.290 58.100 -0.057 0.000 1.203 58 Y CB -0.754 37.656 38.460 -0.083 0.000 0.984 58 Y HN 0.505 nan 8.280 nan 0.000 0.533 59 H N 0.802 119.641 119.070 -0.386 0.000 2.390 59 H HA -0.173 4.383 4.556 -0.001 0.000 0.298 59 H C 1.289 176.518 175.328 -0.165 0.000 1.106 59 H CA 1.810 57.734 56.048 -0.206 0.000 1.297 59 H CB -0.133 29.456 29.762 -0.288 0.000 1.375 59 H HN 0.556 nan 8.280 nan 0.000 0.509 60 D N 0.743 121.074 120.400 -0.115 0.000 2.103 60 D HA -0.099 4.540 4.640 -0.001 0.000 0.199 60 D C 2.448 178.336 176.300 -0.686 0.000 0.978 60 D CA 0.256 54.083 54.000 -0.288 0.000 0.829 60 D CB -0.343 40.366 40.800 -0.150 0.000 0.981 60 D HN 0.248 nan 8.370 nan 0.000 0.464 61 L N 0.967 121.704 121.223 -0.809 0.000 2.013 61 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 61 L C 2.397 179.116 176.870 -0.253 0.000 1.073 61 L CA 1.179 55.622 54.840 -0.662 0.000 0.753 61 L CB -0.203 41.732 42.059 -0.206 0.000 0.890 61 L HN -0.048 nan 8.230 nan 0.000 0.432 62 I N 0.276 120.775 120.570 -0.117 0.000 2.361 62 I HA -0.304 3.865 4.170 -0.001 0.000 0.251 62 I C 1.731 177.830 176.117 -0.030 0.000 1.133 62 I CA 1.087 62.371 61.300 -0.028 0.000 1.413 62 I CB -0.398 37.616 38.000 0.023 0.000 1.073 62 I HN 0.388 nan 8.210 nan 0.000 0.424 63 N N 0.513 119.175 118.700 -0.064 0.000 2.467 63 N HA -0.030 4.709 4.740 -0.001 0.000 0.184 63 N C -0.085 175.414 175.510 -0.018 0.000 1.106 63 N CA 0.395 53.428 53.050 -0.028 0.000 0.892 63 N CB -0.422 38.056 38.487 -0.015 0.000 0.969 63 N HN 0.309 nan 8.380 nan 0.000 0.454 64 D N 0.995 121.372 120.400 -0.039 0.000 2.533 64 D HA -0.061 4.579 4.640 -0.001 0.000 0.236 64 D C 1.320 177.644 176.300 0.040 0.000 1.137 64 D CA 0.366 54.379 54.000 0.021 0.000 0.867 64 D CB 1.063 41.890 40.800 0.046 0.000 1.170 64 D HN -0.047 nan 8.370 nan 0.000 0.474 65 K N 2.287 122.716 120.400 0.049 0.000 2.360 65 K HA -0.159 4.161 4.320 -0.001 0.000 0.201 65 K C 0.286 176.919 176.600 0.055 0.000 1.046 65 K CA 1.021 57.337 56.287 0.048 0.000 0.945 65 K CB 0.278 32.805 32.500 0.044 0.000 0.750 65 K HN 0.434 nan 8.250 nan 0.000 0.464 66 D N 0.289 120.727 120.400 0.064 0.000 2.201 66 D HA -0.036 4.603 4.640 -0.001 0.000 0.209 66 D C 0.289 176.632 176.300 0.072 0.000 0.961 66 D CA 0.405 54.444 54.000 0.066 0.000 0.861 66 D CB 0.269 41.113 40.800 0.074 0.000 0.997 66 D HN -0.070 nan 8.370 nan 0.000 0.486 67 V N 3.902 123.862 119.914 0.078 0.000 2.439 67 V HA -0.012 4.107 4.120 -0.001 0.000 0.271 67 V C 1.479 177.635 176.094 0.102 0.000 1.040 67 V CA 0.181 62.535 62.300 0.090 0.000 1.002 67 V CB 1.010 32.879 31.823 0.077 0.000 1.000 67 V HN 0.155 nan 8.190 nan 0.000 0.477 68 E N 4.028 124.305 120.200 0.130 0.000 2.251 68 E HA 0.077 4.427 4.350 -0.001 0.000 0.194 68 E C 0.191 176.929 176.600 0.229 0.000 0.964 68 E CA 0.447 56.946 56.400 0.165 0.000 0.868 68 E CB 0.493 30.290 29.700 0.162 0.000 0.828 68 E HN 0.480 nan 8.360 nan 0.000 0.481 69 V N 2.306 122.369 119.914 0.248 0.000 2.495 69 V HA 0.283 4.403 4.120 -0.001 0.000 0.298 69 V C -0.238 176.014 176.094 0.264 0.000 1.031 69 V CA -0.960 61.535 62.300 0.325 0.000 0.871 69 V CB 2.124 34.213 31.823 0.444 0.000 0.988 69 V HN -0.054 nan 8.190 nan 0.000 0.432 70 V N 6.041 126.099 119.914 0.241 0.000 2.347 70 V HA 0.461 4.581 4.120 -0.001 0.000 0.280 70 V C -0.340 175.866 176.094 0.187 0.000 1.021 70 V CA -0.344 62.058 62.300 0.170 0.000 0.847 70 V CB 1.377 33.261 31.823 0.101 0.000 0.990 70 V HN 0.676 nan 8.190 nan 0.000 0.444 71 I N 6.387 127.064 120.570 0.178 0.000 2.312 71 I HA 0.406 4.575 4.170 -0.001 0.000 0.290 71 I C -0.052 176.146 176.117 0.135 0.000 1.008 71 I CA 0.141 61.561 61.300 0.201 0.000 1.226 71 I CB 1.266 39.378 38.000 0.187 0.000 1.371 71 I HN 0.424 nan 8.210 nan 0.000 0.468 72 I N 6.340 126.967 120.570 0.094 0.000 2.330 72 I HA 0.233 4.402 4.170 -0.001 0.000 0.286 72 I C 0.266 176.385 176.117 0.002 0.000 1.025 72 I CA -0.008 61.284 61.300 -0.013 0.000 1.197 72 I CB 0.701 38.605 38.000 -0.159 0.000 1.358 72 I HN 0.638 nan 8.210 nan 0.000 0.467 73 T N 1.841 116.441 114.554 0.077 0.000 3.296 73 T HA 0.562 4.911 4.350 -0.001 0.000 0.285 73 T C 0.355 175.129 174.700 0.124 0.000 1.014 73 T CA -0.506 61.664 62.100 0.117 0.000 0.920 73 T CB 0.358 69.307 68.868 0.135 0.000 1.143 73 T HN 0.458 nan 8.240 nan 0.000 0.522 74 A N 1.384 124.294 122.820 0.150 0.000 2.246 74 A HA 0.775 5.094 4.320 -0.001 0.000 0.291 74 A C 0.566 178.246 177.584 0.160 0.000 1.103 74 A CA -0.680 51.440 52.037 0.138 0.000 0.844 74 A CB 0.288 19.346 19.000 0.096 0.000 1.136 74 A HN 0.423 nan 8.150 nan 0.000 0.500 75 S N 0.066 115.784 115.700 0.030 0.000 2.563 75 S HA -0.011 4.458 4.470 -0.001 0.000 0.284 75 S C 1.163 175.549 174.600 -0.358 0.000 1.331 75 S CA 0.190 58.336 58.200 -0.089 0.000 1.047 75 S CB 0.071 63.230 63.200 -0.068 0.000 0.859 75 S HN 0.719 nan 8.310 nan 0.000 0.514 76 N N 1.807 120.180 118.700 -0.545 0.000 2.060 76 N HA -0.214 4.525 4.740 -0.001 0.000 0.195 76 N C 1.294 176.442 175.510 -0.604 0.000 1.028 76 N CA 1.431 53.915 53.050 -0.944 0.000 0.861 76 N CB -0.238 37.949 38.487 -0.499 0.000 1.029 76 N HN 0.590 nan 8.380 nan 0.000 0.428 77 E N 0.593 120.602 120.200 -0.318 0.000 2.253 77 E HA -0.186 4.163 4.350 -0.001 0.000 0.202 77 E C 1.646 178.167 176.600 -0.131 0.000 1.014 77 E CA 1.303 57.594 56.400 -0.182 0.000 0.823 77 E CB -0.208 29.423 29.700 -0.115 0.000 0.736 77 E HN 0.469 nan 8.360 nan 0.000 0.478 78 A N -0.728 122.011 122.820 -0.136 0.000 2.147 78 A HA 0.019 4.339 4.320 -0.001 0.000 0.211 78 A C 1.483 179.049 177.584 -0.030 0.000 1.160 78 A CA 0.397 52.396 52.037 -0.063 0.000 0.781 78 A CB -0.408 18.570 19.000 -0.037 0.000 0.842 78 A HN 0.329 nan 8.150 nan 0.000 0.475 79 H N -0.148 118.848 119.070 -0.123 0.000 2.267 79 H HA -0.168 4.387 4.556 -0.001 0.000 0.297 79 H C 2.614 177.863 175.328 -0.131 0.000 1.080 79 H CA 1.047 57.016 56.048 -0.131 0.000 1.278 79 H CB 0.044 29.738 29.762 -0.113 0.000 1.365 79 H HN 0.547 nan 8.280 nan 0.000 0.489 80 A N 1.199 124.045 122.820 0.043 0.000 1.908 80 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 80 A C 1.914 179.479 177.584 -0.031 0.000 1.181 80 A CA 2.163 54.198 52.037 -0.003 0.000 0.627 80 A CB -0.416 18.583 19.000 -0.002 0.000 0.818 80 A HN 0.363 nan 8.150 nan 0.000 0.445 81 D N -0.394 119.980 120.400 -0.045 0.000 2.097 81 D HA -0.100 4.539 4.640 -0.001 0.000 0.195 81 D C 2.120 178.329 176.300 -0.151 0.000 0.989 81 D CA 1.509 55.486 54.000 -0.037 0.000 0.827 81 D CB -0.512 40.308 40.800 0.033 0.000 0.966 81 D HN 0.211 nan 8.370 nan 0.000 0.456 82 V N 1.352 121.045 119.914 -0.369 0.000 2.295 82 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 82 V C 2.499 178.463 176.094 -0.216 0.000 1.049 82 V CA 1.912 63.895 62.300 -0.529 0.000 1.024 82 V CB -0.871 30.612 31.823 -0.566 0.000 0.648 82 V HN 0.189 nan 8.190 nan 0.000 0.447 83 A N -0.289 122.448 122.820 -0.139 0.000 1.873 83 A HA -0.150 4.169 4.320 -0.001 0.000 0.215 83 A C 2.414 179.974 177.584 -0.040 0.000 1.186 83 A CA 1.971 53.964 52.037 -0.074 0.000 0.616 83 A CB -0.791 18.170 19.000 -0.065 0.000 0.823 83 A HN 0.300 nan 8.150 nan 0.000 0.442 84 V N -0.029 119.867 119.914 -0.030 0.000 2.324 84 V HA -0.316 3.803 4.120 -0.001 0.000 0.250 84 V C 3.057 179.156 176.094 0.009 0.000 1.060 84 V CA 2.186 64.484 62.300 -0.004 0.000 1.042 84 V CB -1.187 30.642 31.823 0.010 0.000 0.650 84 V HN 0.638 nan 8.190 nan 0.000 0.450 85 A N -0.397 122.431 122.820 0.012 0.000 1.873 85 A HA -0.074 4.245 4.320 -0.001 0.000 0.215 85 A C 2.418 180.018 177.584 0.027 0.000 1.186 85 A CA 2.040 54.103 52.037 0.043 0.000 0.616 85 A CB -0.789 18.248 19.000 0.062 0.000 0.823 85 A HN 0.577 nan 8.150 nan 0.000 0.442 86 A N -0.180 122.642 122.820 0.004 0.000 1.877 86 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 86 A C 2.158 179.746 177.584 0.006 0.000 1.186 86 A CA 1.538 53.582 52.037 0.012 0.000 0.620 86 A CB -0.690 18.317 19.000 0.011 0.000 0.822 86 A HN 0.461 nan 8.150 nan 0.000 0.443 87 L N -0.319 120.900 121.223 -0.006 0.000 2.083 87 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 87 L C 2.323 179.184 176.870 -0.015 0.000 1.083 87 L CA 1.590 56.417 54.840 -0.022 0.000 0.752 87 L CB -0.684 41.363 42.059 -0.021 0.000 0.899 87 L HN 0.489 nan 8.230 nan 0.000 0.433 88 N N -0.120 118.582 118.700 0.002 0.000 2.166 88 N HA -0.147 4.592 4.740 -0.001 0.000 0.186 88 N C 1.504 177.023 175.510 0.015 0.000 1.019 88 N CA 0.979 54.036 53.050 0.012 0.000 0.856 88 N CB -0.112 38.392 38.487 0.029 0.000 0.993 88 N HN 0.315 nan 8.380 nan 0.000 0.426 89 A N 0.730 123.562 122.820 0.020 0.000 2.302 89 A HA 0.081 4.400 4.320 -0.001 0.000 0.219 89 A C 0.565 178.158 177.584 0.015 0.000 1.243 89 A CA -0.089 51.962 52.037 0.023 0.000 0.856 89 A CB -0.210 18.809 19.000 0.032 0.000 0.893 89 A HN 0.430 nan 8.150 nan 0.000 0.491 90 N N -0.536 118.162 118.700 -0.004 0.000 2.754 90 N HA -0.123 4.616 4.740 -0.001 0.000 0.248 90 N C -0.985 174.509 175.510 -0.028 0.000 1.093 90 N CA 0.873 53.907 53.050 -0.027 0.000 0.699 90 N CB -0.990 37.491 38.487 -0.009 0.000 1.016 90 N HN 0.390 nan 8.380 nan 0.000 0.552 91 K N 0.835 121.227 120.400 -0.014 0.000 2.207 91 K HA 0.302 4.621 4.320 -0.001 0.000 0.255 91 K C -0.094 176.519 176.600 0.023 0.000 0.941 91 K CA -0.538 55.780 56.287 0.051 0.000 0.825 91 K CB 0.532 33.085 32.500 0.088 0.000 1.119 91 K HN 0.111 nan 8.250 nan 0.000 0.430 92 Y N 0.195 120.560 120.300 0.107 0.000 2.550 92 Y HA 0.065 4.614 4.550 -0.001 0.000 0.343 92 Y C 0.702 176.721 175.900 0.198 0.000 1.245 92 Y CA 0.162 58.353 58.100 0.153 0.000 1.462 92 Y CB 0.635 39.176 38.460 0.135 0.000 1.340 92 Y HN 0.085 nan 8.280 nan 0.000 0.604 93 V N 4.693 124.826 119.914 0.365 0.000 2.443 93 V HA 0.202 4.321 4.120 -0.001 0.000 0.293 93 V C -1.080 175.130 176.094 0.192 0.000 1.021 93 V CA -1.020 61.414 62.300 0.223 0.000 0.848 93 V CB 1.267 33.138 31.823 0.080 0.000 0.998 93 V HN 0.512 nan 8.190 nan 0.000 0.424 94 F N 5.525 125.437 119.950 -0.064 0.000 2.385 94 F HA 0.621 5.147 4.527 -0.001 0.000 0.360 94 F C 0.009 175.689 175.800 -0.200 0.000 1.122 94 F CA -0.456 57.330 58.000 -0.357 0.000 1.090 94 F CB 0.895 39.498 39.000 -0.661 0.000 1.150 94 F HN 0.573 nan 8.300 nan 0.000 0.472 95 C N 7.554 126.577 119.300 -0.461 0.000 2.322 95 C HA 0.459 4.918 4.460 -0.001 0.000 0.324 95 C C 0.063 174.778 174.990 -0.458 0.000 1.284 95 C CA -0.632 58.164 59.018 -0.369 0.000 1.606 95 C CB 0.173 27.682 27.740 -0.384 0.000 2.251 95 C HN 0.804 nan 8.230 nan 0.000 0.502 96 E N 2.906 122.972 120.200 -0.223 0.000 2.418 96 E HA 0.104 4.453 4.350 -0.001 0.000 0.261 96 E C -0.057 176.373 176.600 -0.284 0.000 1.070 96 E CA 0.292 56.618 56.400 -0.124 0.000 0.931 96 E CB 0.736 30.479 29.700 0.071 0.000 0.954 96 E HN 0.734 nan 8.360 nan 0.000 0.439 97 K N 2.174 122.366 120.400 -0.346 0.000 2.258 97 K HA 0.277 4.596 4.320 -0.001 0.000 0.264 97 K C -2.323 174.172 176.600 -0.174 0.000 1.007 97 K CA -1.319 54.653 56.287 -0.525 0.000 0.941 97 K CB -0.594 31.245 32.500 -1.102 0.000 0.966 97 K HN 0.118 nan 8.250 nan 0.000 0.480 98 P HA 0.035 nan 4.420 nan 0.000 0.276 98 P C 0.396 177.653 177.300 -0.073 0.000 1.261 98 P CA -0.720 62.274 63.100 -0.176 0.000 0.800 98 P CB 0.691 32.346 31.700 -0.074 0.000 1.066 99 L N 0.550 121.711 121.223 -0.103 0.000 1.989 99 L HA 0.032 4.371 4.340 -0.001 0.000 0.211 99 L C 0.809 177.733 176.870 0.091 0.000 1.071 99 L CA 2.503 57.315 54.840 -0.047 0.000 0.749 99 L CB -1.119 40.906 42.059 -0.057 0.000 0.890 99 L HN 0.672 nan 8.230 nan 0.000 0.431 100 A N -3.641 119.186 122.820 0.012 0.000 2.581 100 A HA 0.523 4.843 4.320 -0.001 0.000 0.290 100 A C 0.454 177.965 177.584 -0.122 0.000 1.119 100 A CA -0.011 52.000 52.037 -0.043 0.000 0.670 100 A CB 0.428 19.408 19.000 -0.033 0.000 1.280 100 A HN -0.134 nan 8.150 nan 0.000 0.425 101 V N 0.272 120.069 119.914 -0.196 0.000 2.599 101 V HA 0.050 4.169 4.120 -0.001 0.000 0.245 101 V C 1.504 177.469 176.094 -0.215 0.000 1.046 101 V CA 2.035 64.159 62.300 -0.294 0.000 1.065 101 V CB -0.528 30.997 31.823 -0.497 0.000 0.703 101 V HN 1.066 nan 8.190 nan 0.000 0.464 102 T N -1.388 113.075 114.554 -0.153 0.000 2.889 102 T HA 0.566 4.916 4.350 -0.001 0.000 0.291 102 T C 1.208 175.868 174.700 -0.067 0.000 0.995 102 T CA 0.098 62.137 62.100 -0.100 0.000 1.092 102 T CB 1.815 70.640 68.868 -0.071 0.000 0.954 102 T HN 0.218 nan 8.240 nan 0.000 0.506 103 A N 2.616 125.396 122.820 -0.067 0.000 1.940 103 A HA 0.132 4.452 4.320 -0.001 0.000 0.219 103 A C 2.622 180.271 177.584 0.109 0.000 1.176 103 A CA 1.784 53.807 52.037 -0.022 0.000 0.631 103 A CB -1.450 17.500 19.000 -0.082 0.000 0.814 103 A HN 1.286 nan 8.150 nan 0.000 0.446 104 A N -0.267 122.585 122.820 0.055 0.000 1.940 104 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 104 A C 1.817 179.424 177.584 0.039 0.000 1.176 104 A CA 1.900 53.968 52.037 0.053 0.000 0.631 104 A CB -0.496 18.519 19.000 0.024 0.000 0.814 104 A HN 0.474 nan 8.150 nan 0.000 0.446 105 D N -0.672 119.739 120.400 0.018 0.000 2.149 105 D HA -0.082 4.557 4.640 -0.001 0.000 0.201 105 D C 2.037 178.351 176.300 0.023 0.000 0.972 105 D CA 1.149 55.154 54.000 0.008 0.000 0.835 105 D CB -0.415 40.374 40.800 -0.018 0.000 0.966 105 D HN 0.443 nan 8.370 nan 0.000 0.476 106 C N 0.703 120.032 119.300 0.049 0.000 2.432 106 C HA -0.121 4.338 4.460 -0.001 0.000 0.277 106 C C 2.714 177.746 174.990 0.070 0.000 1.249 106 C CA 0.521 59.587 59.018 0.079 0.000 1.725 106 C CB -0.876 26.961 27.740 0.162 0.000 2.028 106 C HN 0.416 nan 8.230 nan 0.000 0.477 107 Q N 0.010 119.857 119.800 0.078 0.000 2.135 107 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 107 Q C 2.434 178.433 176.000 -0.002 0.000 0.981 107 Q CA 1.485 57.285 55.803 -0.005 0.000 0.856 107 Q CB -0.155 28.586 28.738 0.005 0.000 0.902 107 Q HN 0.638 nan 8.270 nan 0.000 0.425 108 R N -0.500 120.007 120.500 0.011 0.000 2.092 108 R HA -0.103 4.236 4.340 -0.001 0.000 0.231 108 R C 2.234 178.534 176.300 0.000 0.000 1.119 108 R CA 1.220 57.323 56.100 0.004 0.000 0.970 108 R CB -0.141 30.163 30.300 0.008 0.000 0.864 108 R HN 0.117 nan 8.270 nan 0.000 0.440 109 V N 1.187 121.105 119.914 0.007 0.000 2.323 109 V HA -0.204 3.916 4.120 -0.001 0.000 0.244 109 V C 2.232 178.337 176.094 0.018 0.000 1.041 109 V CA 1.556 63.861 62.300 0.008 0.000 1.025 109 V CB -0.376 31.452 31.823 0.009 0.000 0.656 109 V HN 0.255 nan 8.190 nan 0.000 0.451 110 I N 0.133 120.722 120.570 0.032 0.000 2.194 110 I HA -0.312 3.857 4.170 -0.001 0.000 0.246 110 I C 2.607 178.702 176.117 -0.037 0.000 1.093 110 I CA 1.891 63.231 61.300 0.067 0.000 1.355 110 I CB -0.409 37.639 38.000 0.080 0.000 1.046 110 I HN 0.426 nan 8.210 nan 0.000 0.413 111 E N 0.739 120.912 120.200 -0.045 0.000 2.072 111 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 111 E C 2.376 178.925 176.600 -0.085 0.000 0.985 111 E CA 1.205 57.561 56.400 -0.074 0.000 0.801 111 E CB -0.201 29.473 29.700 -0.043 0.000 0.750 111 E HN 0.527 nan 8.360 nan 0.000 0.452 112 A N 1.598 124.387 122.820 -0.053 0.000 1.883 112 A HA -0.289 4.030 4.320 -0.001 0.000 0.217 112 A C 2.080 179.623 177.584 -0.069 0.000 1.186 112 A CA 1.851 53.861 52.037 -0.044 0.000 0.624 112 A CB -0.524 18.465 19.000 -0.020 0.000 0.822 112 A HN 0.262 nan 8.150 nan 0.000 0.444 113 E N -0.602 119.549 120.200 -0.082 0.000 2.047 113 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 113 E C 2.235 178.654 176.600 -0.302 0.000 0.987 113 E CA 1.273 57.613 56.400 -0.100 0.000 0.799 113 E CB -0.155 29.545 29.700 0.001 0.000 0.752 113 E HN 0.754 nan 8.360 nan 0.000 0.449 114 Q N 0.249 119.703 119.800 -0.577 0.000 2.124 114 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 114 Q C 2.030 177.876 176.000 -0.257 0.000 0.977 114 Q CA 1.227 56.557 55.803 -0.788 0.000 0.850 114 Q CB -0.011 28.300 28.738 -0.711 0.000 0.901 114 Q HN 0.143 nan 8.270 nan 0.000 0.429 115 K N 0.441 120.746 120.400 -0.160 0.000 2.362 115 K HA -0.125 4.195 4.320 -0.001 0.000 0.202 115 K C 1.363 177.945 176.600 -0.029 0.000 1.045 115 K CA 0.788 57.033 56.287 -0.070 0.000 0.936 115 K CB -0.025 32.443 32.500 -0.054 0.000 0.747 115 K HN 0.252 nan 8.250 nan 0.000 0.467 116 N N -0.311 118.379 118.700 -0.018 0.000 2.373 116 N HA -0.031 4.708 4.740 -0.001 0.000 0.181 116 N C 0.819 176.384 175.510 0.091 0.000 1.082 116 N CA 0.700 53.764 53.050 0.024 0.000 0.885 116 N CB 0.727 39.218 38.487 0.008 0.000 0.977 116 N HN 0.274 nan 8.380 nan 0.000 0.462 117 G N 2.075 110.991 108.800 0.192 0.000 2.233 117 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.270 117 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.270 117 G C 0.103 175.122 174.900 0.198 0.000 1.011 117 G CA 0.959 46.248 45.100 0.315 0.000 0.762 117 G HN 0.435 nan 8.290 nan 0.000 0.511 118 K N -0.433 120.110 120.400 0.239 0.000 2.535 118 K HA 0.491 4.811 4.320 -0.001 0.000 0.251 118 K C 0.740 177.394 176.600 0.091 0.000 0.942 118 K CA -1.132 55.162 56.287 0.011 0.000 0.798 118 K CB 1.174 33.681 32.500 0.012 0.000 1.267 118 K HN 0.070 nan 8.250 nan 0.000 0.434 122 Q N 3.739 123.556 119.800 0.028 0.000 2.306 122 Q HA 0.764 5.103 4.340 -0.001 0.000 0.265 122 Q C -1.466 174.126 176.000 -0.679 0.000 1.022 122 Q CA -0.829 54.839 55.803 -0.225 0.000 0.853 122 Q CB 1.953 30.589 28.738 -0.169 0.000 1.327 122 Q HN 0.646 nan 8.270 nan 0.000 0.449 123 I N 2.020 122.248 120.570 -0.570 0.000 2.441 123 I HA 0.294 4.464 4.170 -0.001 0.000 0.295 123 I C 0.904 176.611 176.117 -0.684 0.000 0.994 123 I CA -0.636 60.282 61.300 -0.636 0.000 1.144 123 I CB 1.299 39.117 38.000 -0.303 0.000 1.314 123 I HN 0.900 nan 8.210 nan 0.000 0.445 124 G N 4.995 113.361 108.800 -0.724 0.000 3.414 124 G HA2 0.143 4.102 3.960 -0.001 0.000 0.258 124 G HA3 0.143 4.102 3.960 -0.001 0.000 0.258 124 G C 0.271 175.086 174.900 -0.141 0.000 1.348 124 G CA -0.062 44.862 45.100 -0.293 0.000 1.319 124 G HN 0.256 nan 8.290 nan 0.000 0.555 128 R N 0.172 120.347 120.500 -0.542 0.000 2.237 128 R HA 0.003 4.342 4.340 -0.001 0.000 0.219 128 R C 0.694 176.608 176.300 -0.643 0.000 1.080 128 R CA 1.309 56.793 56.100 -1.026 0.000 0.995 128 R CB 0.043 29.497 30.300 -1.411 0.000 0.875 128 R HN 0.203 nan 8.270 nan 0.000 0.462 129 Y N -0.386 119.777 120.300 -0.228 0.000 2.458 129 Y HA 0.099 4.648 4.550 -0.001 0.000 0.256 129 Y C 0.231 176.156 175.900 0.041 0.000 1.159 129 Y CA -0.822 57.242 58.100 -0.059 0.000 1.261 129 Y CB 0.235 38.661 38.460 -0.056 0.000 1.119 129 Y HN -0.010 nan 8.280 nan 0.000 0.524 130 D N 0.609 121.130 120.400 0.203 0.000 2.455 130 D HA -0.013 4.627 4.640 -0.001 0.000 0.241 130 D C 1.016 177.484 176.300 0.279 0.000 1.138 130 D CA 0.321 54.502 54.000 0.303 0.000 0.877 130 D CB 0.980 42.079 40.800 0.498 0.000 1.187 130 D HN 0.054 nan 8.370 nan 0.000 0.451 131 K N 2.126 122.658 120.400 0.220 0.000 2.148 131 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 131 K C 1.952 178.639 176.600 0.145 0.000 1.050 131 K CA 1.010 57.396 56.287 0.166 0.000 0.942 131 K CB 0.010 32.583 32.500 0.122 0.000 0.724 131 K HN 0.627 nan 8.250 nan 0.000 0.446 132 G N -0.074 108.807 108.800 0.136 0.000 2.402 132 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 132 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 132 G C 1.146 176.067 174.900 0.036 0.000 1.162 132 G CA 0.569 45.697 45.100 0.047 0.000 0.777 132 G HN 0.205 nan 8.290 nan 0.000 0.539 133 Y N 0.514 120.915 120.300 0.167 0.000 2.242 133 Y HA -0.051 4.498 4.550 -0.001 0.000 0.291 133 Y C 3.017 179.066 175.900 0.248 0.000 1.137 133 Y CA 0.766 58.995 58.100 0.215 0.000 1.181 133 Y CB -0.295 38.319 38.460 0.256 0.000 0.989 133 Y HN 0.043 nan 8.280 nan 0.000 0.527 134 V N -0.087 120.055 119.914 0.379 0.000 2.343 134 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 134 V C 2.352 178.533 176.094 0.145 0.000 1.051 134 V CA 2.185 64.659 62.300 0.291 0.000 1.036 134 V CB -0.634 31.323 31.823 0.222 0.000 0.654 134 V HN 0.416 nan 8.190 nan 0.000 0.451 135 Q N -0.545 119.319 119.800 0.106 0.000 2.050 135 Q HA -0.245 4.095 4.340 -0.001 0.000 0.202 135 Q C 2.306 178.316 176.000 0.017 0.000 0.980 135 Q CA 1.974 57.805 55.803 0.047 0.000 0.840 135 Q CB -0.202 28.555 28.738 0.032 0.000 0.898 135 Q HN 0.540 nan 8.270 nan 0.000 0.424 136 L N 1.479 122.711 121.223 0.016 0.000 2.013 136 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 136 L C 2.317 179.164 176.870 -0.038 0.000 1.073 136 L CA 2.260 57.092 54.840 -0.014 0.000 0.753 136 L CB -0.616 41.426 42.059 -0.028 0.000 0.890 136 L HN 0.105 nan 8.230 nan 0.000 0.432 137 K N -0.078 120.290 120.400 -0.052 0.000 2.026 137 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 137 K C 1.854 178.360 176.600 -0.157 0.000 1.048 137 K CA 2.195 58.356 56.287 -0.210 0.000 0.929 137 K CB -0.417 31.832 32.500 -0.417 0.000 0.713 137 K HN 0.587 nan 8.250 nan 0.000 0.439 138 N N -0.155 118.498 118.700 -0.079 0.000 2.166 138 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 138 N C 1.738 177.216 175.510 -0.053 0.000 1.019 138 N CA 1.400 54.416 53.050 -0.056 0.000 0.856 138 N CB -0.134 38.343 38.487 -0.016 0.000 0.993 138 N HN 0.155 nan 8.380 nan 0.000 0.426 139 I N 0.907 121.449 120.570 -0.046 0.000 2.202 139 I HA -0.230 3.940 4.170 -0.001 0.000 0.242 139 I C 2.024 178.110 176.117 -0.052 0.000 1.091 139 I CA 0.970 62.246 61.300 -0.040 0.000 1.368 139 I CB -0.155 37.826 38.000 -0.032 0.000 1.058 139 I HN 0.120 nan 8.210 nan 0.000 0.410 140 I N 0.756 121.284 120.570 -0.070 0.000 2.099 140 I HA -0.350 3.819 4.170 -0.001 0.000 0.239 140 I C 2.046 178.112 176.117 -0.084 0.000 1.066 140 I CA 1.577 62.830 61.300 -0.079 0.000 1.324 140 I CB -0.506 37.431 38.000 -0.105 0.000 1.037 140 I HN 0.229 nan 8.210 nan 0.000 0.401 141 D N 0.370 120.706 120.400 -0.106 0.000 2.221 141 D HA -0.152 4.488 4.640 -0.001 0.000 0.204 141 D C 2.338 178.599 176.300 -0.066 0.000 0.982 141 D CA 1.667 55.608 54.000 -0.098 0.000 0.857 141 D CB -0.216 40.513 40.800 -0.118 0.000 0.934 141 D HN 0.402 nan 8.370 nan 0.000 0.475 142 S N -0.874 114.794 115.700 -0.053 0.000 2.453 142 S HA 0.079 4.549 4.470 -0.001 0.000 0.231 142 S C 1.852 176.432 174.600 -0.033 0.000 1.005 142 S CA 1.109 59.286 58.200 -0.038 0.000 0.949 142 S CB 0.064 63.246 63.200 -0.030 0.000 0.774 142 S HN 0.330 nan 8.310 nan 0.000 0.510 143 G N 0.808 109.586 108.800 -0.037 0.000 2.157 143 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.239 143 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.239 143 G C 0.452 175.337 174.900 -0.025 0.000 0.982 143 G CA 0.430 45.512 45.100 -0.031 0.000 0.650 143 G HN 0.522 nan 8.290 nan 0.000 0.527 144 E N -0.153 120.032 120.200 -0.025 0.000 2.118 144 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 144 E C 2.438 179.027 176.600 -0.018 0.000 0.992 144 E CA 1.558 57.946 56.400 -0.020 0.000 0.804 144 E CB -0.112 29.576 29.700 -0.020 0.000 0.741 144 E HN 0.981 nan 8.360 nan 0.000 0.458 145 I N -4.171 116.386 120.570 -0.021 0.000 4.082 145 I HA 0.390 4.559 4.170 -0.001 0.000 0.337 145 I C 0.837 176.943 176.117 -0.017 0.000 1.352 145 I CA 0.113 61.403 61.300 -0.017 0.000 1.097 145 I CB 0.579 38.569 38.000 -0.017 0.000 1.048 145 I HN 0.082 nan 8.210 nan 0.000 0.393 146 G N 2.423 111.211 108.800 -0.020 0.000 2.645 146 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.246 146 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.246 146 G C -0.364 174.522 174.900 -0.023 0.000 1.322 146 G CA 0.261 45.349 45.100 -0.020 0.000 0.898 146 G HN 0.769 nan 8.290 nan 0.000 0.573 147 Q N 1.217 121.005 119.800 -0.021 0.000 2.271 147 Q HA 0.487 4.827 4.340 -0.001 0.000 0.273 147 Q C -2.061 173.927 176.000 -0.020 0.000 1.051 147 Q CA -0.821 54.968 55.803 -0.024 0.000 0.901 147 Q CB 0.559 29.285 28.738 -0.020 0.000 1.174 147 Q HN 0.442 nan 8.270 nan 0.000 0.385 148 P HA 0.009 nan 4.420 nan 0.000 0.265 148 P C -0.938 176.358 177.300 -0.007 0.000 1.193 148 P CA 0.499 63.590 63.100 -0.015 0.000 0.765 148 P CB 0.512 32.198 31.700 -0.023 0.000 0.823 152 H N 1.901 121.003 119.070 0.053 0.000 2.658 152 H HA 0.755 5.311 4.556 -0.001 0.000 0.337 152 H C -0.364 175.006 175.328 0.069 0.000 1.009 152 H CA 0.135 56.214 56.048 0.051 0.000 1.231 152 H CB 2.176 31.958 29.762 0.033 0.000 1.508 152 H HN 0.961 nan 8.280 nan 0.000 0.517 153 G N 3.928 112.558 108.800 -0.283 0.000 2.519 153 G HA2 0.525 4.484 3.960 -0.001 0.000 0.307 153 G HA3 0.525 4.484 3.960 -0.001 0.000 0.307 153 G C -1.201 173.527 174.900 -0.286 0.000 1.266 153 G CA -0.839 44.144 45.100 -0.194 0.000 0.970 153 G HN 0.604 nan 8.290 nan 0.000 0.481 154 R N -0.271 120.129 120.500 -0.167 0.000 2.628 154 R HA 0.383 4.722 4.340 -0.001 0.000 0.288 154 R C -1.514 174.829 176.300 0.072 0.000 0.980 154 R CA -0.872 55.156 56.100 -0.120 0.000 0.891 154 R CB 2.561 32.528 30.300 -0.555 0.000 1.188 154 R HN 0.745 nan 8.270 nan 0.000 0.450 155 H N 2.837 122.000 119.070 0.155 0.000 2.791 155 H HA 0.312 4.867 4.556 -0.001 0.000 0.272 155 H C -1.256 174.247 175.328 0.291 0.000 1.188 155 H CA -0.600 55.531 56.048 0.139 0.000 1.436 155 H CB 0.496 30.342 29.762 0.141 0.000 1.467 155 H HN 0.405 nan 8.280 nan 0.000 0.500 156 Y N 2.330 122.646 120.300 0.028 0.000 2.387 156 Y HA 0.285 4.835 4.550 -0.001 0.000 0.336 156 Y C 0.129 175.937 175.900 -0.152 0.000 1.067 156 Y CA -1.313 56.732 58.100 -0.092 0.000 1.114 156 Y CB 1.684 40.013 38.460 -0.217 0.000 1.208 156 Y HN 0.666 nan 8.280 nan 0.000 0.458 157 N N -0.109 118.591 118.700 0.001 0.000 2.242 157 N HA 0.598 5.337 4.740 -0.001 0.000 0.292 157 N C 0.089 175.519 175.510 -0.134 0.000 1.125 157 N CA -0.105 53.014 53.050 0.116 0.000 0.783 157 N CB 1.842 40.410 38.487 0.134 0.000 1.558 157 N HN 0.585 nan 8.380 nan 0.000 0.472 158 A N 1.373 124.156 122.820 -0.062 0.000 1.897 158 A HA 0.195 4.514 4.320 -0.001 0.000 0.215 158 A C 0.511 177.991 177.584 -0.174 0.000 1.181 158 A CA 1.753 53.699 52.037 -0.153 0.000 0.620 158 A CB -0.674 18.297 19.000 -0.047 0.000 0.821 158 A HN 0.997 nan 8.150 nan 0.000 0.443 159 S N -2.779 112.848 115.700 -0.122 0.000 2.578 159 S HA 0.521 4.991 4.470 -0.001 0.000 0.272 159 S C -0.690 173.826 174.600 -0.141 0.000 1.145 159 S CA 0.010 58.134 58.200 -0.128 0.000 0.835 159 S CB 0.897 64.051 63.200 -0.078 0.000 1.104 159 S HN 0.993 nan 8.310 nan 0.000 0.458 160 T N -0.917 113.540 114.554 -0.162 0.000 2.908 160 T HA 0.783 5.132 4.350 -0.001 0.000 0.290 160 T C 0.499 175.158 174.700 -0.069 0.000 1.034 160 T CA -0.357 61.620 62.100 -0.206 0.000 1.010 160 T CB 0.912 69.496 68.868 -0.472 0.000 1.068 160 T HN 1.919 nan 8.240 nan 0.000 0.481 161 V N -0.279 119.624 119.914 -0.018 0.000 3.185 161 V HA 0.353 4.473 4.120 -0.001 0.000 0.305 161 V C -1.648 174.483 176.094 0.061 0.000 1.090 161 V CA -1.531 60.787 62.300 0.030 0.000 1.107 161 V CB -0.059 31.795 31.823 0.050 0.000 1.061 161 V HN 0.669 nan 8.190 nan 0.000 0.480 162 P HA -0.092 nan 4.420 nan 0.000 0.218 162 P C 1.216 178.562 177.300 0.077 0.000 1.148 162 P CA 1.414 64.548 63.100 0.056 0.000 0.822 162 P CB 0.122 31.844 31.700 0.038 0.000 0.784 163 E N -2.454 117.796 120.200 0.083 0.000 2.418 163 E HA -0.099 4.251 4.350 -0.001 0.000 0.197 163 E C 0.336 176.998 176.600 0.104 0.000 1.026 163 E CA 0.197 56.642 56.400 0.075 0.000 0.862 163 E CB -0.759 28.977 29.700 0.060 0.000 0.799 163 E HN 0.344 nan 8.360 nan 0.000 0.518 164 Y N 2.041 122.342 120.300 0.001 0.000 2.486 164 Y HA 0.154 4.703 4.550 -0.001 0.000 0.348 164 Y C -0.219 175.681 175.900 0.000 0.000 1.000 164 Y CA -0.619 57.479 58.100 -0.002 0.000 1.253 164 Y CB 0.240 38.693 38.460 -0.011 0.000 1.140 164 Y HN -0.317 nan 8.280 nan 0.000 0.526 165 K N 3.309 123.618 120.400 -0.150 0.000 2.139 165 K HA 0.297 4.616 4.320 -0.001 0.000 0.243 165 K C 1.234 177.758 176.600 -0.126 0.000 0.983 165 K CA -0.515 55.725 56.287 -0.078 0.000 0.890 165 K CB 1.121 33.580 32.500 -0.068 0.000 1.090 165 K HN 0.677 nan 8.250 nan 0.000 0.445 166 T N 2.203 116.738 114.554 -0.032 0.000 2.649 166 T HA -0.138 4.211 4.350 -0.001 0.000 0.268 166 T C -1.154 173.510 174.700 -0.060 0.000 1.036 166 T CA 1.873 63.970 62.100 -0.005 0.000 1.157 166 T CB -0.755 68.113 68.868 -0.000 0.000 0.861 166 T HN 0.448 nan 8.240 nan 0.000 0.445 167 P HA 0.007 nan 4.420 nan 0.000 0.221 167 P C 1.377 178.543 177.300 -0.224 0.000 1.150 167 P CA 0.927 63.934 63.100 -0.155 0.000 0.800 167 P CB -0.088 31.592 31.700 -0.033 0.000 0.787 168 Q N -0.527 119.112 119.800 -0.269 0.000 2.291 168 Q HA -0.057 4.283 4.340 -0.001 0.000 0.205 168 Q C 2.166 177.997 176.000 -0.283 0.000 0.970 168 Q CA 1.405 56.959 55.803 -0.414 0.000 0.876 168 Q CB -0.833 27.273 28.738 -1.054 0.000 0.935 168 Q HN 0.160 nan 8.270 nan 0.000 0.455 169 A N 0.325 123.063 122.820 -0.136 0.000 1.978 169 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 169 A C 1.681 179.236 177.584 -0.047 0.000 1.170 169 A CA 1.216 53.281 52.037 0.047 0.000 0.636 169 A CB -0.287 18.760 19.000 0.078 0.000 0.810 169 A HN 0.262 nan 8.150 nan 0.000 0.448 170 I N -2.262 118.209 120.570 -0.165 0.000 2.364 170 I HA -0.032 4.138 4.170 -0.001 0.000 0.241 170 I C 2.253 178.279 176.117 -0.153 0.000 1.082 170 I CA 0.823 61.985 61.300 -0.229 0.000 1.401 170 I CB -1.880 35.853 38.000 -0.444 0.000 1.126 170 I HN 0.331 nan 8.210 nan 0.000 0.429 171 Y N 1.302 121.555 120.300 -0.078 0.000 2.224 171 Y HA -0.142 4.407 4.550 -0.001 0.000 0.289 171 Y C 2.676 178.542 175.900 -0.057 0.000 1.146 171 Y CA 1.193 59.246 58.100 -0.079 0.000 1.182 171 Y CB -0.384 38.012 38.460 -0.106 0.000 0.983 171 Y HN 0.264 nan 8.280 nan 0.000 0.524 172 E N -1.028 119.229 120.200 0.096 0.000 2.201 172 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 172 E C 1.494 178.193 176.600 0.165 0.000 0.957 172 E CA 1.168 57.625 56.400 0.095 0.000 0.858 172 E CB 0.256 29.993 29.700 0.061 0.000 0.816 172 E HN 0.349 nan 8.360 nan 0.000 0.475 173 T N 1.091 115.719 114.554 0.124 0.000 3.146 173 T HA 0.037 4.386 4.350 -0.001 0.000 0.235 173 T C 1.712 176.516 174.700 0.174 0.000 0.985 173 T CA 0.373 62.506 62.100 0.056 0.000 1.265 173 T CB -0.290 68.488 68.868 -0.149 0.000 0.946 173 T HN 0.028 nan 8.240 nan 0.000 0.418 174 L N 1.558 122.832 121.223 0.085 0.000 2.265 174 L HA 0.107 4.447 4.340 -0.001 0.000 0.215 174 L C 2.088 179.027 176.870 0.115 0.000 1.117 174 L CA 0.992 55.905 54.840 0.123 0.000 0.782 174 L CB -0.636 41.429 42.059 0.010 0.000 0.914 174 L HN 0.209 nan 8.230 nan 0.000 0.441 175 I N -0.682 119.939 120.570 0.086 0.000 2.236 175 I HA -0.404 3.765 4.170 -0.001 0.000 0.249 175 I C 2.444 178.580 176.117 0.032 0.000 1.102 175 I CA 1.748 63.079 61.300 0.052 0.000 1.365 175 I CB -0.419 37.631 38.000 0.083 0.000 1.051 175 I HN 0.429 nan 8.210 nan 0.000 0.420 176 H N -0.069 119.125 119.070 0.206 0.000 2.319 176 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 176 H C 2.154 177.480 175.328 -0.003 0.000 1.092 176 H CA 1.885 58.014 56.048 0.135 0.000 1.302 176 H CB -0.156 29.727 29.762 0.200 0.000 1.373 176 H HN 0.396 nan 8.280 nan 0.000 0.497 177 E N 0.606 120.925 120.200 0.198 0.000 2.072 177 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 177 E C 2.450 179.095 176.600 0.075 0.000 0.985 177 E CA 0.283 56.760 56.400 0.130 0.000 0.801 177 E CB -0.263 29.533 29.700 0.160 0.000 0.750 177 E HN 0.393 nan 8.360 nan 0.000 0.452 178 I N 0.778 121.352 120.570 0.007 0.000 2.208 178 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 178 I C 2.037 178.164 176.117 0.017 0.000 1.097 178 I CA 1.708 62.989 61.300 -0.031 0.000 1.363 178 I CB -0.130 37.779 38.000 -0.152 0.000 1.051 178 I HN 0.136 nan 8.210 nan 0.000 0.413 179 D N -0.289 119.966 120.400 -0.241 0.000 2.137 179 D HA -0.062 4.577 4.640 -0.001 0.000 0.202 179 D C 1.223 177.470 176.300 -0.088 0.000 0.970 179 D CA 0.510 54.276 54.000 -0.390 0.000 0.837 179 D CB 0.259 40.236 40.800 -1.373 0.000 0.981 179 D HN -0.021 nan 8.370 nan 0.000 0.475 183 W N 1.923 122.916 121.300 -0.511 0.000 2.379 183 W HA 0.005 4.664 4.660 -0.000 0.000 0.307 183 W C 1.318 177.696 176.519 -0.235 0.000 1.200 183 W CA 1.860 58.941 57.345 -0.441 0.000 1.297 183 W CB -0.416 28.875 29.460 -0.281 0.000 1.140 183 W HN 0.293 nan 8.180 nan 0.000 0.507 184 L N 0.783 121.878 121.223 -0.212 0.000 2.013 184 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 184 L C 2.303 178.992 176.870 -0.301 0.000 1.073 184 L CA 1.873 56.494 54.840 -0.365 0.000 0.753 184 L CB -1.431 40.588 42.059 -0.067 0.000 0.890 184 L HN 0.132 nan 8.230 nan 0.000 0.432 185 L N -1.264 119.842 121.223 -0.194 0.000 2.558 185 L HA 0.044 4.384 4.340 -0.001 0.000 0.225 185 L C 0.627 177.394 176.870 -0.172 0.000 1.128 185 L CA 0.040 54.787 54.840 -0.155 0.000 0.868 185 L CB -0.340 41.657 42.059 -0.103 0.000 1.006 185 L HN 0.393 nan 8.230 nan 0.000 0.454 186 N N 1.941 120.499 118.700 -0.236 0.000 2.714 186 N HA -0.236 4.504 4.740 -0.001 0.000 0.253 186 N C -0.431 175.017 175.510 -0.103 0.000 1.024 186 N CA 0.776 53.710 53.050 -0.194 0.000 0.726 186 N CB -0.608 37.786 38.487 -0.155 0.000 0.908 186 N HN 0.567 nan 8.380 nan 0.000 0.542 187 E N -0.795 119.357 120.200 -0.080 0.000 2.401 187 E HA 0.273 4.622 4.350 -0.001 0.000 0.280 187 E C -1.411 175.188 176.600 -0.002 0.000 1.039 187 E CA -0.806 55.575 56.400 -0.031 0.000 0.814 187 E CB 1.112 30.754 29.700 -0.098 0.000 1.275 187 E HN 0.157 nan 8.360 nan 0.000 0.448 188 D N 0.104 120.470 120.400 -0.057 0.000 2.384 188 D HA 0.346 4.986 4.640 -0.001 0.000 0.250 188 D C -0.851 175.264 176.300 -0.308 0.000 1.029 188 D CA -0.153 53.754 54.000 -0.156 0.000 0.990 188 D CB 0.703 41.513 40.800 0.018 0.000 1.175 188 D HN 0.217 nan 8.370 nan 0.000 0.532 189 Y N 0.017 120.323 120.300 0.009 0.000 2.376 189 Y HA 0.212 4.761 4.550 -0.001 0.000 0.325 189 Y C 1.576 177.475 175.900 -0.000 0.000 1.199 189 Y CA -0.391 57.709 58.100 0.000 0.000 1.206 189 Y CB 1.439 39.882 38.460 -0.028 0.000 1.229 189 Y HN 0.302 nan 8.280 nan 0.000 0.480 190 K N -1.123 119.375 120.400 0.164 0.000 2.399 190 K HA 0.238 4.557 4.320 -0.001 0.000 0.196 190 K C -0.099 176.546 176.600 0.076 0.000 1.117 190 K CA 0.503 56.848 56.287 0.096 0.000 0.965 190 K CB 0.682 33.221 32.500 0.065 0.000 0.983 190 K HN 0.632 nan 8.250 nan 0.000 0.531 191 T N -0.825 113.780 114.554 0.085 0.000 2.900 191 T HA 0.594 4.943 4.350 -0.001 0.000 0.303 191 T C -0.795 173.910 174.700 0.009 0.000 1.142 191 T CA -0.482 61.638 62.100 0.034 0.000 1.007 191 T CB 1.953 70.835 68.868 0.024 0.000 1.156 191 T HN 0.260 nan 8.240 nan 0.000 0.490 192 V N -1.079 118.809 119.914 -0.043 0.000 2.971 192 V HA 1.012 5.132 4.120 -0.001 0.000 0.309 192 V C -1.304 174.734 176.094 -0.094 0.000 1.130 192 V CA -1.113 61.134 62.300 -0.088 0.000 0.964 192 V CB 1.765 33.495 31.823 -0.154 0.000 1.029 192 V HN 1.307 nan 8.190 nan 0.000 0.427 193 K N 2.316 122.654 120.400 -0.103 0.000 2.565 193 K HA 0.717 5.036 4.320 -0.001 0.000 0.251 193 K C -2.039 174.453 176.600 -0.180 0.000 0.956 193 K CA -0.393 55.803 56.287 -0.153 0.000 0.809 193 K CB 2.247 34.666 32.500 -0.135 0.000 1.267 193 K HN 0.800 nan 8.250 nan 0.000 0.438 194 V N 5.641 125.383 119.914 -0.286 0.000 2.350 194 V HA 0.420 4.539 4.120 -0.001 0.000 0.276 194 V C -0.781 175.001 176.094 -0.520 0.000 1.028 194 V CA -0.566 61.502 62.300 -0.387 0.000 0.860 194 V CB 0.440 31.956 31.823 -0.511 0.000 0.990 194 V HN 0.674 nan 8.190 nan 0.000 0.453 195 Y N 3.924 123.980 120.300 -0.408 0.000 2.352 195 Y HA 0.574 5.123 4.550 -0.001 0.000 0.326 195 Y C -0.186 175.427 175.900 -0.480 0.000 1.166 195 Y CA -0.409 57.495 58.100 -0.327 0.000 1.182 195 Y CB 1.534 39.901 38.460 -0.155 0.000 1.216 195 Y HN 0.518 nan 8.280 nan 0.000 0.474 196 F N 3.443 123.469 119.950 0.127 0.000 2.325 196 F HA 0.460 4.987 4.527 -0.001 0.000 0.369 196 F C -2.032 173.787 175.800 0.031 0.000 1.095 196 F CA -2.419 55.605 58.000 0.040 0.000 1.082 196 F CB 0.464 39.464 39.000 -0.000 0.000 1.289 196 F HN 0.311 nan 8.300 nan 0.000 0.462 197 P HA 0.159 nan 4.420 nan 0.000 0.272 197 P C -0.171 177.151 177.300 0.037 0.000 1.240 197 P CA -0.802 62.322 63.100 0.041 0.000 0.791 197 P CB 0.557 32.227 31.700 -0.050 0.000 0.978 198 R N 1.504 122.009 120.500 0.009 0.000 2.489 198 R HA -0.179 4.160 4.340 -0.001 0.000 0.287 198 R C 0.192 176.475 176.300 -0.029 0.000 0.902 198 R CA 0.305 56.401 56.100 -0.005 0.000 1.136 198 R CB 0.041 30.333 30.300 -0.014 0.000 0.872 198 R HN 0.371 nan 8.270 nan 0.000 0.421 199 Q N 3.012 122.801 119.800 -0.018 0.000 2.311 199 Q HA 0.005 4.344 4.340 -0.001 0.000 0.272 199 Q C -0.643 175.344 176.000 -0.021 0.000 1.012 199 Q CA 0.422 56.211 55.803 -0.025 0.000 0.891 199 Q CB 1.223 29.948 28.738 -0.022 0.000 1.201 199 Q HN 0.569 nan 8.270 nan 0.000 0.391 200 S N 2.469 118.157 115.700 -0.020 0.000 2.544 200 S HA 0.009 4.479 4.470 -0.001 0.000 0.290 200 S C 1.026 175.656 174.600 0.050 0.000 1.276 200 S CA 0.317 58.544 58.200 0.046 0.000 1.075 200 S CB 0.084 63.381 63.200 0.163 0.000 0.849 200 S HN 0.819 nan 8.310 nan 0.000 0.494 201 S N 5.180 120.908 115.700 0.047 0.000 2.474 201 S HA -0.013 4.456 4.470 -0.001 0.000 0.235 201 S C 1.314 175.938 174.600 0.041 0.000 0.997 201 S CA 0.608 58.830 58.200 0.036 0.000 0.949 201 S CB -0.499 62.720 63.200 0.030 0.000 0.766 201 S HN 0.773 nan 8.310 nan 0.000 0.517 202 L N 1.363 122.621 121.223 0.058 0.000 2.612 202 L HA 0.341 4.680 4.340 -0.001 0.000 0.230 202 L C -0.408 176.489 176.870 0.045 0.000 1.140 202 L CA -0.219 54.651 54.840 0.049 0.000 0.896 202 L CB 0.023 42.112 42.059 0.050 0.000 1.065 202 L HN 0.173 nan 8.230 nan 0.000 0.447 203 V N -0.386 119.560 119.914 0.052 0.000 2.443 203 V HA 0.189 4.309 4.120 -0.001 0.000 0.293 203 V C 0.745 176.859 176.094 0.033 0.000 1.021 203 V CA -0.105 62.224 62.300 0.049 0.000 0.848 203 V CB 1.652 33.522 31.823 0.078 0.000 0.998 203 V HN 0.290 nan 8.190 nan 0.000 0.424 204 T N -1.505 113.065 114.554 0.026 0.000 3.003 204 T HA -0.009 4.341 4.350 -0.001 0.000 0.261 204 T C 1.146 175.856 174.700 0.017 0.000 1.003 204 T CA 0.683 62.792 62.100 0.016 0.000 0.917 204 T CB 0.244 69.119 68.868 0.013 0.000 1.084 204 T HN 0.668 nan 8.240 nan 0.000 0.522 205 T N 0.812 115.385 114.554 0.031 0.000 3.054 205 T HA 0.580 4.930 4.350 -0.001 0.000 0.255 205 T C 0.235 174.966 174.700 0.052 0.000 1.035 205 T CA -0.355 61.768 62.100 0.039 0.000 0.941 205 T CB -0.424 68.477 68.868 0.054 0.000 1.026 205 T HN 0.678 nan 8.240 nan 0.000 0.533 206 L N -2.511 118.745 121.223 0.055 0.000 2.838 206 L HA 0.657 4.996 4.340 -0.001 0.000 0.266 206 L C -1.461 175.430 176.870 0.035 0.000 1.040 206 L CA -1.651 53.224 54.840 0.058 0.000 0.906 206 L CB 1.602 43.743 42.059 0.138 0.000 1.501 206 L HN -0.341 nan 8.230 nan 0.000 0.407 207 R N 1.214 121.722 120.500 0.012 0.000 2.316 207 R HA 0.471 4.810 4.340 -0.001 0.000 0.314 207 R C -1.336 175.029 176.300 0.110 0.000 1.069 207 R CA -0.231 55.870 56.100 0.001 0.000 0.959 207 R CB 0.299 30.504 30.300 -0.158 0.000 0.987 207 R HN 0.617 nan 8.270 nan 0.000 0.446 208 D N 3.244 123.690 120.400 0.078 0.000 2.871 208 D HA 0.243 4.882 4.640 -0.001 0.000 0.209 208 D C -2.633 173.608 176.300 -0.098 0.000 1.292 208 D CA -1.600 52.434 54.000 0.056 0.000 0.869 208 D CB 2.182 43.062 40.800 0.133 0.000 1.663 208 D HN 0.129 nan 8.370 nan 0.000 0.557 209 P HA 0.284 nan 4.420 nan 0.000 0.279 209 P C -0.935 176.316 177.300 -0.081 0.000 1.282 209 P CA -0.399 62.498 63.100 -0.338 0.000 0.788 209 P CB 1.067 32.290 31.700 -0.795 0.000 1.139 210 Q N -0.769 118.993 119.800 -0.063 0.000 2.421 210 Q HA 0.656 4.995 4.340 -0.001 0.000 0.280 210 Q C -1.349 174.606 176.000 -0.075 0.000 1.085 210 Q CA -0.883 54.875 55.803 -0.075 0.000 0.807 210 Q CB 2.370 31.056 28.738 -0.086 0.000 1.405 210 Q HN 0.262 nan 8.270 nan 0.000 0.419 211 L N 2.259 123.424 121.223 -0.096 0.000 2.441 211 L HA 0.556 4.895 4.340 -0.001 0.000 0.270 211 L C -1.754 175.110 176.870 -0.011 0.000 0.973 211 L CA -0.649 54.177 54.840 -0.025 0.000 0.842 211 L CB 1.793 43.837 42.059 -0.024 0.000 1.239 211 L HN 0.502 nan 8.230 nan 0.000 0.406 212 V N 5.882 125.795 119.914 -0.001 0.000 2.384 212 V HA 0.544 4.664 4.120 -0.001 0.000 0.287 212 V C 0.407 176.520 176.094 0.031 0.000 1.020 212 V CA -0.554 61.735 62.300 -0.019 0.000 0.850 212 V CB 1.834 33.619 31.823 -0.064 0.000 0.987 212 V HN 0.548 nan 8.190 nan 0.000 0.436 216 T N -1.240 113.373 114.554 0.099 0.000 2.788 216 T HA 0.114 4.464 4.350 -0.001 0.000 0.287 216 T C 1.614 176.320 174.700 0.010 0.000 1.007 216 T CA 0.280 62.375 62.100 -0.008 0.000 1.005 216 T CB 1.043 69.856 68.868 -0.092 0.000 1.012 216 T HN 0.577 nan 8.240 nan 0.000 0.530 217 T N -0.829 113.719 114.554 -0.011 0.000 2.737 217 T HA -0.195 4.154 4.350 -0.001 0.000 0.269 217 T C 2.044 176.750 174.700 0.010 0.000 1.040 217 T CA 1.654 63.761 62.100 0.012 0.000 1.142 217 T CB -1.064 67.813 68.868 0.016 0.000 0.861 217 T HN 0.871 nan 8.240 nan 0.000 0.456 218 S N 0.598 116.298 115.700 -0.001 0.000 2.593 218 S HA 0.432 4.901 4.470 -0.001 0.000 0.217 218 S C 1.751 176.355 174.600 0.007 0.000 0.966 218 S CA 0.407 58.608 58.200 0.002 0.000 0.914 218 S CB -0.656 62.540 63.200 -0.006 0.000 0.776 218 S HN 1.388 nan 8.310 nan 0.000 0.523 219 G N 0.836 109.645 108.800 0.015 0.000 2.141 219 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.231 219 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.231 219 G C -0.049 174.866 174.900 0.026 0.000 0.984 219 G CA -0.080 45.034 45.100 0.023 0.000 0.660 219 G HN 0.581 nan 8.290 nan 0.000 0.525 220 I N 1.084 121.666 120.570 0.020 0.000 2.618 220 I HA 0.120 4.290 4.170 -0.001 0.000 0.284 220 I C 0.768 176.917 176.117 0.054 0.000 1.146 220 I CA -0.042 61.274 61.300 0.027 0.000 1.425 220 I CB 0.670 38.677 38.000 0.012 0.000 1.383 220 I HN 0.285 nan 8.210 nan 0.000 0.562 221 N N 7.025 125.758 118.700 0.056 0.000 2.434 221 N HA 0.503 5.242 4.740 -0.001 0.000 0.272 221 N C -1.078 174.486 175.510 0.090 0.000 1.040 221 N CA -0.414 52.679 53.050 0.071 0.000 0.956 221 N CB 0.730 39.248 38.487 0.052 0.000 1.108 221 N HN 0.428 nan 8.380 nan 0.000 0.481 222 I N 3.641 124.280 120.570 0.116 0.000 2.410 222 I HA 0.269 4.438 4.170 -0.001 0.000 0.286 222 I C -0.762 175.425 176.117 0.118 0.000 1.009 222 I CA -1.033 60.346 61.300 0.132 0.000 1.111 222 I CB 1.767 39.876 38.000 0.182 0.000 1.262 222 I HN 0.214 nan 8.210 nan 0.000 0.443 223 V N 7.385 127.381 119.914 0.137 0.000 2.370 223 V HA 0.390 4.509 4.120 -0.001 0.000 0.279 223 V C -0.049 176.140 176.094 0.158 0.000 1.029 223 V CA -0.589 61.801 62.300 0.150 0.000 0.870 223 V CB 1.823 33.751 31.823 0.175 0.000 0.984 223 V HN 0.402 nan 8.190 nan 0.000 0.451 224 V N 4.639 124.613 119.914 0.099 0.000 2.444 224 V HA 0.393 4.513 4.120 -0.001 0.000 0.294 224 V C -0.087 176.057 176.094 0.085 0.000 1.022 224 V CA -0.793 61.549 62.300 0.070 0.000 0.850 224 V CB 1.784 33.651 31.823 0.074 0.000 0.992 224 V HN 0.900 nan 8.190 nan 0.000 0.426 225 E N 3.221 123.485 120.200 0.106 0.000 2.194 225 E HA 0.461 4.810 4.350 -0.001 0.000 0.284 225 E C -0.980 175.763 176.600 0.237 0.000 1.035 225 E CA -0.321 56.184 56.400 0.175 0.000 0.836 225 E CB 1.843 31.715 29.700 0.286 0.000 1.070 225 E HN 0.478 nan 8.360 nan 0.000 0.401 226 V N 4.942 124.938 119.914 0.137 0.000 2.384 226 V HA 0.330 4.449 4.120 -0.001 0.000 0.287 226 V C -0.869 175.266 176.094 0.070 0.000 1.020 226 V CA -0.702 61.677 62.300 0.132 0.000 0.850 226 V CB 0.811 32.672 31.823 0.064 0.000 0.987 226 V HN 0.541 nan 8.190 nan 0.000 0.436 227 F N 6.183 125.987 119.950 -0.244 0.000 2.771 227 F HA 0.444 4.971 4.527 -0.001 0.000 0.365 227 F C 0.413 176.011 175.800 -0.336 0.000 1.169 227 F CA -1.346 56.387 58.000 -0.446 0.000 1.093 227 F CB 1.968 40.350 39.000 -1.028 0.000 1.363 227 F HN 0.305 nan 8.300 nan 0.000 0.496 228 V N 1.409 121.346 119.914 0.038 0.000 3.596 228 V HA 0.372 4.491 4.120 -0.001 0.000 0.289 228 V C 0.201 176.155 176.094 -0.233 0.000 1.336 228 V CA 0.506 62.718 62.300 -0.147 0.000 1.137 228 V CB -0.331 31.362 31.823 -0.217 0.000 0.966 228 V HN 0.696 nan 8.190 nan 0.000 0.428 229 N N 0.359 118.877 118.700 -0.303 0.000 2.588 229 N HA 0.148 4.888 4.740 -0.001 0.000 0.298 229 N C 1.063 176.057 175.510 -0.860 0.000 1.718 229 N CA 0.615 53.447 53.050 -0.364 0.000 0.888 229 N CB 1.071 39.498 38.487 -0.100 0.000 1.389 229 N HN 0.721 nan 8.380 nan 0.000 0.491 230 C N 0.251 118.700 119.300 -1.420 0.000 2.449 230 C HA 0.031 4.491 4.460 -0.001 0.000 0.283 230 C C 1.559 176.167 174.990 -0.638 0.000 1.453 230 C CA 0.316 58.349 59.018 -1.641 0.000 1.779 230 C CB -0.302 26.604 27.740 -1.390 0.000 1.779 230 C HN 0.493 nan 8.230 nan 0.000 0.546 231 Q N -0.653 118.897 119.800 -0.417 0.000 3.374 231 Q HA -0.316 4.023 4.340 -0.001 0.000 0.194 231 Q C 1.072 177.043 176.000 -0.049 0.000 2.268 231 Q CA 2.899 58.609 55.803 -0.156 0.000 0.784 231 Q CB -2.325 26.382 28.738 -0.052 0.000 0.709 231 Q HN 0.966 nan 8.270 nan 0.000 0.836 232 Y N -0.529 119.743 120.300 -0.047 0.000 2.476 232 Y HA 0.523 5.073 4.550 -0.001 0.000 0.283 232 Y C 1.147 177.070 175.900 0.038 0.000 1.109 232 Y CA 1.149 59.254 58.100 0.009 0.000 1.246 232 Y CB 0.237 38.716 38.460 0.032 0.000 1.068 232 Y HN 0.320 nan 8.280 nan 0.000 0.552 233 G N -0.600 108.081 108.800 -0.199 0.000 2.367 233 G HA2 0.137 4.096 3.960 -0.001 0.000 0.272 233 G HA3 0.137 4.096 3.960 -0.001 0.000 0.272 233 G C -2.353 172.532 174.900 -0.026 0.000 1.271 233 G CA -0.753 44.352 45.100 0.009 0.000 0.893 233 G HN 0.192 nan 8.290 nan 0.000 0.485 234 Y N 1.671 121.974 120.300 0.005 0.000 2.328 234 Y HA 0.681 5.231 4.550 -0.001 0.000 0.337 234 Y C -1.268 174.684 175.900 0.086 0.000 0.966 234 Y CA -0.885 57.249 58.100 0.057 0.000 1.136 234 Y CB 2.109 40.638 38.460 0.115 0.000 1.170 234 Y HN 0.517 nan 8.280 nan 0.000 0.470 235 D N 6.131 126.346 120.400 -0.309 0.000 2.763 235 D HA 0.343 4.983 4.640 -0.001 0.000 0.235 235 D C -1.658 174.552 176.300 -0.150 0.000 1.334 235 D CA -0.271 53.673 54.000 -0.094 0.000 0.950 235 D CB 1.122 42.036 40.800 0.189 0.000 1.433 235 D HN 0.339 nan 8.370 nan 0.000 0.580 236 I N 3.657 124.154 120.570 -0.122 0.000 2.378 236 I HA 0.353 4.522 4.170 -0.001 0.000 0.291 236 I C -0.287 175.864 176.117 0.056 0.000 0.992 236 I CA -0.452 60.820 61.300 -0.048 0.000 1.154 236 I CB 1.050 39.047 38.000 -0.006 0.000 1.315 236 I HN 0.405 nan 8.210 nan 0.000 0.448 237 H N 3.947 122.929 119.070 -0.148 0.000 2.622 237 H HA 0.583 5.139 4.556 -0.001 0.000 0.363 237 H C -0.820 174.442 175.328 -0.109 0.000 1.151 237 H CA -0.641 55.322 56.048 -0.142 0.000 1.184 237 H CB 2.211 31.859 29.762 -0.190 0.000 1.643 237 H HN 0.634 nan 8.280 nan 0.000 0.531 238 C N 3.413 122.730 119.300 0.029 0.000 2.982 238 C HA 0.325 4.785 4.460 -0.001 0.000 0.372 238 C C -1.537 173.465 174.990 0.019 0.000 1.061 238 C CA -0.599 58.434 59.018 0.026 0.000 1.309 238 C CB -0.774 26.990 27.740 0.040 0.000 1.766 238 C HN 0.761 nan 8.230 nan 0.000 0.504 239 D N 3.375 123.808 120.400 0.056 0.000 2.278 239 D HA 0.588 5.227 4.640 -0.001 0.000 0.245 239 D C -0.612 175.730 176.300 0.071 0.000 1.052 239 D CA -0.081 53.957 54.000 0.063 0.000 0.834 239 D CB 2.340 43.202 40.800 0.103 0.000 1.194 239 D HN 0.327 nan 8.370 nan 0.000 0.481 240 V N 2.258 122.198 119.914 0.042 0.000 2.350 240 V HA 0.311 4.430 4.120 -0.001 0.000 0.285 240 V C 0.169 176.278 176.094 0.025 0.000 1.014 240 V CA -0.599 61.723 62.300 0.037 0.000 0.831 240 V CB 1.700 33.534 31.823 0.018 0.000 1.000 240 V HN 0.480 nan 8.190 nan 0.000 0.433 241 T N 4.645 119.217 114.554 0.029 0.000 2.728 241 T HA 0.542 4.891 4.350 -0.001 0.000 0.296 241 T C 0.613 175.317 174.700 0.007 0.000 0.940 241 T CA 0.018 62.128 62.100 0.017 0.000 1.013 241 T CB 1.131 70.010 68.868 0.018 0.000 0.912 241 T HN 0.879 nan 8.240 nan 0.000 0.484 242 G N 1.745 110.544 108.800 -0.000 0.000 2.552 242 G HA2 0.353 4.312 3.960 -0.001 0.000 0.318 242 G HA3 0.353 4.312 3.960 -0.001 0.000 0.318 242 G C 0.656 175.553 174.900 -0.005 0.000 1.240 242 G CA -0.657 44.440 45.100 -0.006 0.000 1.002 242 G HN 0.726 nan 8.290 nan 0.000 0.493 243 E N -0.617 119.578 120.200 -0.008 0.000 2.233 243 E HA -0.189 4.160 4.350 -0.001 0.000 0.199 243 E C 1.516 178.112 176.600 -0.007 0.000 1.004 243 E CA 1.664 58.060 56.400 -0.007 0.000 0.819 243 E CB 0.023 29.718 29.700 -0.008 0.000 0.738 243 E HN 0.612 nan 8.360 nan 0.000 0.478 244 K N -1.904 118.491 120.400 -0.008 0.000 2.562 244 K HA 0.351 4.671 4.320 -0.001 0.000 0.201 244 K C 0.237 176.833 176.600 -0.007 0.000 1.131 244 K CA 0.007 56.289 56.287 -0.007 0.000 1.059 244 K CB 1.492 33.987 32.500 -0.008 0.000 0.913 244 K HN 0.074 nan 8.250 nan 0.000 0.563 248 E N 1.078 121.261 120.200 -0.028 0.000 2.224 248 E HA 0.457 4.806 4.350 -0.001 0.000 0.265 248 E C -0.909 175.644 176.600 -0.077 0.000 0.878 248 E CA -0.977 55.399 56.400 -0.040 0.000 0.759 248 E CB 2.506 32.186 29.700 -0.034 0.000 1.164 248 E HN 0.625 nan 8.360 nan 0.000 0.414 249 L N 5.510 126.663 121.223 -0.116 0.000 2.540 249 L HA 0.126 4.465 4.340 -0.001 0.000 0.276 249 L C -1.936 174.836 176.870 -0.164 0.000 1.212 249 L CA -0.561 54.164 54.840 -0.191 0.000 0.893 249 L CB 0.065 41.944 42.059 -0.301 0.000 1.138 249 L HN 0.427 nan 8.230 nan 0.000 0.491 250 P HA 0.215 nan 4.420 nan 0.000 0.279 250 P C -0.691 176.522 177.300 -0.145 0.000 1.282 250 P CA -0.481 62.546 63.100 -0.121 0.000 0.788 250 P CB 0.910 32.562 31.700 -0.080 0.000 1.139 251 T N -1.666 112.806 114.554 -0.137 0.000 2.718 251 T HA 0.357 4.706 4.350 -0.001 0.000 0.267 251 T C -0.637 174.006 174.700 -0.095 0.000 0.957 251 T CA -0.768 61.249 62.100 -0.137 0.000 1.025 251 T CB 0.551 69.315 68.868 -0.174 0.000 1.355 251 T HN 0.107 nan 8.240 nan 0.000 0.572 252 V N 2.483 122.346 119.914 -0.087 0.000 2.508 252 V HA 0.516 4.636 4.120 -0.001 0.000 0.281 252 V C 0.962 177.023 176.094 -0.054 0.000 1.041 252 V CA -0.656 61.606 62.300 -0.062 0.000 1.016 252 V CB 0.142 31.930 31.823 -0.058 0.000 0.984 252 V HN 0.995 nan 8.190 nan 0.000 0.478 253 A N 4.555 127.349 122.820 -0.043 0.000 2.498 253 A HA 0.532 4.851 4.320 -0.001 0.000 0.239 253 A C 0.467 178.029 177.584 -0.037 0.000 1.068 253 A CA 0.318 52.331 52.037 -0.040 0.000 0.766 253 A CB 0.421 19.405 19.000 -0.026 0.000 1.003 253 A HN 1.001 nan 8.150 nan 0.000 0.497 254 S N 0.875 116.549 115.700 -0.044 0.000 2.549 254 S HA 0.666 5.135 4.470 -0.001 0.000 0.280 254 S C -0.117 174.458 174.600 -0.042 0.000 1.109 254 S CA -0.071 58.105 58.200 -0.040 0.000 0.905 254 S CB 1.321 64.492 63.200 -0.048 0.000 1.081 254 S HN 1.989 nan 8.310 nan 0.000 0.477 255 A N 2.322 125.125 122.820 -0.027 0.000 2.520 255 A HA 0.607 4.927 4.320 -0.001 0.000 0.235 255 A C 0.577 178.139 177.584 -0.036 0.000 1.065 255 A CA 0.324 52.350 52.037 -0.018 0.000 0.764 255 A CB -0.409 18.589 19.000 -0.003 0.000 1.002 255 A HN 1.496 nan 8.150 nan 0.000 0.502 256 A N 1.763 124.568 122.820 -0.024 0.000 2.324 256 A HA 0.641 4.960 4.320 -0.001 0.000 0.330 256 A C -0.482 177.130 177.584 0.047 0.000 1.165 256 A CA -0.471 51.528 52.037 -0.064 0.000 0.813 256 A CB 1.024 19.946 19.000 -0.129 0.000 1.197 256 A HN 1.097 nan 8.150 nan 0.000 0.484 257 V N 2.720 122.661 119.914 0.044 0.000 2.555 257 V HA 0.457 4.577 4.120 -0.001 0.000 0.302 257 V C -0.048 176.172 176.094 0.210 0.000 1.038 257 V CA -0.653 61.711 62.300 0.107 0.000 0.887 257 V CB 1.687 33.539 31.823 0.049 0.000 0.991 257 V HN 0.940 nan 8.190 nan 0.000 0.434 258 R N 3.785 124.392 120.500 0.179 0.000 2.255 258 R HA 0.744 5.083 4.340 -0.001 0.000 0.326 258 R C -0.572 175.770 176.300 0.071 0.000 0.986 258 R CA -0.662 55.519 56.100 0.136 0.000 0.847 258 R CB 1.558 31.880 30.300 0.038 0.000 1.111 258 R HN 0.717 nan 8.270 nan 0.000 0.452 259 K N 0.987 121.424 120.400 0.063 0.000 2.572 259 K HA 0.350 4.669 4.320 -0.001 0.000 0.263 259 K C -0.989 175.631 176.600 0.033 0.000 0.932 259 K CA -0.232 56.078 56.287 0.039 0.000 0.838 259 K CB 1.758 34.281 32.500 0.038 0.000 1.366 259 K HN 0.597 nan 8.250 nan 0.000 0.425 260 A N 2.471 125.304 122.820 0.022 0.000 2.596 260 A HA -0.007 4.312 4.320 -0.001 0.000 0.300 260 A C 0.890 178.486 177.584 0.021 0.000 1.495 260 A CA 1.945 53.993 52.037 0.018 0.000 0.769 260 A CB -2.404 16.607 19.000 0.018 0.000 1.047 260 A HN 2.323 nan 8.150 nan 0.000 0.436 261 A N -2.607 120.225 122.820 0.020 0.000 2.899 261 A HA -0.148 4.171 4.320 -0.001 0.000 0.257 261 A C 0.268 177.871 177.584 0.033 0.000 1.335 261 A CA 2.065 54.114 52.037 0.019 0.000 0.924 261 A CB -1.390 17.618 19.000 0.014 0.000 1.105 261 A HN 1.320 nan 8.150 nan 0.000 0.765 262 K N -1.058 119.373 120.400 0.050 0.000 2.422 262 K HA 0.590 4.909 4.320 -0.001 0.000 0.251 262 K C -1.298 175.390 176.600 0.146 0.000 0.933 262 K CA -0.547 55.786 56.287 0.077 0.000 0.798 262 K CB 1.621 34.153 32.500 0.054 0.000 1.238 262 K HN 0.319 nan 8.250 nan 0.000 0.428 263 Y N 1.606 121.902 120.300 -0.007 0.000 2.331 263 Y HA 0.400 4.949 4.550 -0.001 0.000 0.338 263 Y C -0.402 175.492 175.900 -0.010 0.000 0.976 263 Y CA -0.962 57.134 58.100 -0.007 0.000 1.137 263 Y CB 0.943 39.398 38.460 -0.008 0.000 1.172 263 Y HN 0.620 nan 8.280 nan 0.000 0.478 264 S N 3.355 118.999 115.700 -0.093 0.000 2.556 264 S HA 0.849 5.318 4.470 -0.001 0.000 0.271 264 S C -0.723 173.738 174.600 -0.231 0.000 1.135 264 S CA -0.483 57.620 58.200 -0.162 0.000 0.858 264 S CB 1.759 64.930 63.200 -0.048 0.000 1.114 264 S HN 0.757 nan 8.310 nan 0.000 0.468 265 T N -0.817 113.615 114.554 -0.204 0.000 2.910 265 T HA 0.614 4.963 4.350 -0.001 0.000 0.287 265 T C -1.118 173.534 174.700 -0.080 0.000 1.050 265 T CA -0.851 61.161 62.100 -0.147 0.000 1.011 265 T CB 1.051 69.819 68.868 -0.167 0.000 1.195 265 T HN 0.594 nan 8.240 nan 0.000 0.540 266 D N 0.659 121.027 120.400 -0.053 0.000 2.302 266 D HA 0.382 5.021 4.640 -0.001 0.000 0.248 266 D C -0.188 176.108 176.300 -0.006 0.000 1.094 266 D CA -0.048 53.940 54.000 -0.020 0.000 0.897 266 D CB 1.224 42.018 40.800 -0.010 0.000 1.200 266 D HN 0.468 nan 8.370 nan 0.000 0.429 267 I N 2.189 122.779 120.570 0.033 0.000 2.404 267 I HA 0.086 4.255 4.170 -0.001 0.000 0.293 267 I C 0.114 176.285 176.117 0.090 0.000 0.992 267 I CA -1.028 60.319 61.300 0.079 0.000 1.149 267 I CB 1.459 39.558 38.000 0.164 0.000 1.315 267 I HN 0.044 nan 8.210 nan 0.000 0.446 268 L N 6.082 127.355 121.223 0.084 0.000 2.543 268 L HA -0.043 4.297 4.340 -0.001 0.000 0.285 268 L C 0.851 177.799 176.870 0.129 0.000 1.236 268 L CA 0.926 55.818 54.840 0.087 0.000 0.871 268 L CB 0.828 42.942 42.059 0.092 0.000 1.121 268 L HN 0.466 nan 8.230 nan 0.000 0.501 269 V N 0.532 120.498 119.914 0.087 0.000 3.013 269 V HA 0.101 4.220 4.120 -0.001 0.000 0.238 269 V C 0.158 176.295 176.094 0.072 0.000 1.161 269 V CA 0.254 62.608 62.300 0.091 0.000 1.170 269 V CB 0.215 32.071 31.823 0.056 0.000 0.917 269 V HN 0.854 nan 8.190 nan 0.000 0.478 270 D N 1.029 121.426 120.400 -0.005 0.000 2.352 270 D HA -0.027 4.612 4.640 -0.001 0.000 0.245 270 D C 1.361 177.520 176.300 -0.235 0.000 1.224 270 D CA -0.573 53.359 54.000 -0.113 0.000 0.879 270 D CB 0.417 41.125 40.800 -0.153 0.000 1.057 270 D HN 0.465 nan 8.370 nan 0.000 0.491 271 W N 4.770 125.848 121.300 -0.370 0.000 2.325 271 W HA -0.207 4.452 4.660 -0.001 0.000 0.299 271 W C 0.698 176.923 176.519 -0.489 0.000 1.215 271 W CA 0.458 57.265 57.345 -0.897 0.000 1.244 271 W CB -0.562 28.273 29.460 -1.042 0.000 1.140 271 W HN 0.336 nan 8.180 nan 0.000 0.523 272 K N 0.453 120.125 120.400 -1.214 0.000 2.360 272 K HA -0.163 4.156 4.320 -0.001 0.000 0.201 272 K C 2.073 178.469 176.600 -0.340 0.000 1.046 272 K CA 1.363 57.084 56.287 -0.943 0.000 0.945 272 K CB -0.173 31.763 32.500 -0.941 0.000 0.750 272 K HN 0.074 nan 8.250 nan 0.000 0.464 273 Q N 0.205 119.843 119.800 -0.271 0.000 2.432 273 Q HA -0.033 4.306 4.340 -0.001 0.000 0.205 273 Q C 1.786 177.720 176.000 -0.111 0.000 0.945 273 Q CA 0.739 56.460 55.803 -0.136 0.000 0.924 273 Q CB 0.232 28.905 28.738 -0.109 0.000 1.016 273 Q HN 0.140 nan 8.270 nan 0.000 0.503 274 R N -0.239 120.169 120.500 -0.153 0.000 2.073 274 R HA -0.027 4.313 4.340 -0.001 0.000 0.229 274 R C 0.568 176.575 176.300 -0.488 0.000 1.120 274 R CA 1.283 57.187 56.100 -0.327 0.000 0.967 274 R CB -0.040 30.080 30.300 -0.300 0.000 0.862 274 R HN 0.083 nan 8.270 nan 0.000 0.436 275 F N -0.806 119.184 119.950 0.066 0.000 2.735 275 F HA 0.314 4.840 4.527 -0.001 0.000 0.308 275 F C 1.103 176.828 175.800 -0.126 0.000 1.112 275 F CA -0.893 57.091 58.000 -0.026 0.000 1.235 275 F CB -0.161 38.802 39.000 -0.061 0.000 1.027 275 F HN -0.064 nan 8.300 nan 0.000 0.528 276 I N 0.555 121.193 120.570 0.114 0.000 2.248 276 I HA -0.321 3.849 4.170 -0.001 0.000 0.248 276 I C 1.906 178.127 176.117 0.173 0.000 1.107 276 I CA 1.947 63.367 61.300 0.201 0.000 1.373 276 I CB 0.001 38.075 38.000 0.123 0.000 1.055 276 I HN 0.050 nan 8.210 nan 0.000 0.418 277 D N 0.587 121.051 120.400 0.106 0.000 2.183 277 D HA -0.054 4.586 4.640 -0.001 0.000 0.203 277 D C 2.255 178.605 176.300 0.083 0.000 0.969 277 D CA 1.210 55.272 54.000 0.103 0.000 0.842 277 D CB -0.170 40.685 40.800 0.091 0.000 0.957 277 D HN 0.491 nan 8.370 nan 0.000 0.484 278 A N 0.435 123.277 122.820 0.036 0.000 2.024 278 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 278 A C 1.803 179.313 177.584 -0.123 0.000 1.164 278 A CA 1.084 53.107 52.037 -0.023 0.000 0.643 278 A CB -0.856 18.115 19.000 -0.047 0.000 0.806 278 A HN 0.207 nan 8.150 nan 0.000 0.451 279 Y N 0.716 121.063 120.300 0.079 0.000 2.145 279 Y HA -0.183 4.367 4.550 -0.001 0.000 0.286 279 Y C 2.301 178.203 175.900 0.003 0.000 1.145 279 Y CA 1.306 59.418 58.100 0.021 0.000 1.148 279 Y CB -0.511 38.064 38.460 0.191 0.000 0.981 279 Y HN 0.333 nan 8.280 nan 0.000 0.507 280 D N 0.049 120.581 120.400 0.220 0.000 2.117 280 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 280 D C 2.238 178.586 176.300 0.080 0.000 0.987 280 D CA 1.498 55.595 54.000 0.162 0.000 0.829 280 D CB -0.358 40.512 40.800 0.117 0.000 0.961 280 D HN 0.349 nan 8.370 nan 0.000 0.460 281 I N 1.526 122.104 120.570 0.014 0.000 2.252 281 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 281 I C 2.583 178.509 176.117 -0.319 0.000 1.102 281 I CA 1.131 62.407 61.300 -0.040 0.000 1.385 281 I CB -0.389 37.645 38.000 0.057 0.000 1.064 281 I HN 0.064 nan 8.210 nan 0.000 0.414 282 E N 0.988 120.806 120.200 -0.637 0.000 2.110 282 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 282 E C 2.043 178.314 176.600 -0.548 0.000 0.988 282 E CA 1.458 57.137 56.400 -1.202 0.000 0.804 282 E CB -0.542 28.593 29.700 -0.943 0.000 0.745 282 E HN 0.330 nan 8.360 nan 0.000 0.458 283 F N 1.133 120.898 119.950 -0.310 0.000 2.206 283 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 283 F C 2.562 178.433 175.800 0.117 0.000 1.090 283 F CA 1.098 59.002 58.000 -0.160 0.000 1.323 283 F CB -0.405 38.475 39.000 -0.200 0.000 1.028 283 F HN 0.046 nan 8.300 nan 0.000 0.492 284 Q N 0.520 120.450 119.800 0.218 0.000 2.119 284 Q HA -0.181 4.158 4.340 -0.001 0.000 0.201 284 Q C 1.758 177.862 176.000 0.173 0.000 0.972 284 Q CA 1.808 57.722 55.803 0.186 0.000 0.847 284 Q CB -0.470 28.333 28.738 0.108 0.000 0.903 284 Q HN 0.360 nan 8.270 nan 0.000 0.433 285 D N -1.160 119.312 120.400 0.120 0.000 2.097 285 D HA -0.169 4.470 4.640 -0.001 0.000 0.197 285 D C 1.522 177.932 176.300 0.184 0.000 0.984 285 D CA 1.055 55.153 54.000 0.164 0.000 0.826 285 D CB -0.309 40.638 40.800 0.244 0.000 0.973 285 D HN 0.298 nan 8.370 nan 0.000 0.460 286 F N -0.018 119.941 119.950 0.014 0.000 2.046 286 F HA -0.154 4.372 4.527 -0.001 0.000 0.297 286 F C 1.937 177.653 175.800 -0.141 0.000 1.123 286 F CA 1.567 59.531 58.000 -0.060 0.000 1.199 286 F CB -0.692 38.249 39.000 -0.100 0.000 0.972 286 F HN -0.048 nan 8.300 nan 0.000 0.474 287 F N 0.890 120.880 119.950 0.067 0.000 2.186 287 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 287 F C 2.310 178.048 175.800 -0.104 0.000 1.090 287 F CA 1.489 59.436 58.000 -0.088 0.000 1.307 287 F CB -0.949 38.061 39.000 0.017 0.000 1.019 287 F HN -0.008 nan 8.300 nan 0.000 0.489 288 D N 0.017 120.492 120.400 0.124 0.000 2.103 288 D HA -0.162 4.477 4.640 -0.001 0.000 0.190 288 D C 2.445 178.736 176.300 -0.015 0.000 0.997 288 D CA 1.124 55.157 54.000 0.055 0.000 0.833 288 D CB -0.364 40.480 40.800 0.073 0.000 0.961 288 D HN 0.070 nan 8.370 nan 0.000 0.447 289 R N -0.036 120.437 120.500 -0.044 0.000 2.115 289 R HA -0.165 4.174 4.340 -0.001 0.000 0.239 289 R C 2.352 178.547 176.300 -0.175 0.000 1.133 289 R CA 0.809 56.856 56.100 -0.087 0.000 0.935 289 R CB -1.040 29.211 30.300 -0.081 0.000 0.853 289 R HN 0.215 nan 8.270 nan 0.000 0.433 290 L N 1.714 122.735 121.223 -0.338 0.000 2.013 290 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 290 L C 2.044 178.775 176.870 -0.232 0.000 1.073 290 L CA 1.629 56.210 54.840 -0.433 0.000 0.753 290 L CB -1.187 40.433 42.059 -0.733 0.000 0.890 290 L HN 0.200 nan 8.230 nan 0.000 0.432 291 N N -0.418 118.208 118.700 -0.124 0.000 2.272 291 N HA -0.111 4.629 4.740 -0.001 0.000 0.185 291 N C 1.465 176.946 175.510 -0.048 0.000 1.014 291 N CA 1.293 54.311 53.050 -0.052 0.000 0.870 291 N CB -0.094 38.393 38.487 0.000 0.000 0.975 291 N HN 0.365 nan 8.380 nan 0.000 0.433 292 A N -0.017 122.772 122.820 -0.053 0.000 2.276 292 A HA 0.378 4.697 4.320 -0.001 0.000 0.212 292 A C 1.270 178.828 177.584 -0.044 0.000 1.230 292 A CA 0.515 52.531 52.037 -0.036 0.000 0.844 292 A CB -0.567 18.419 19.000 -0.023 0.000 0.860 292 A HN 0.270 nan 8.150 nan 0.000 0.486 293 G N -0.783 107.977 108.800 -0.067 0.000 2.273 293 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.280 293 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.280 293 G C -0.085 174.785 174.900 -0.048 0.000 1.047 293 G CA 0.667 45.733 45.100 -0.056 0.000 0.869 293 G HN 0.495 nan 8.290 nan 0.000 0.502 294 L N 0.601 121.779 121.223 -0.076 0.000 2.330 294 L HA 0.600 4.939 4.340 -0.001 0.000 0.271 294 L C -1.580 175.254 176.870 -0.060 0.000 1.013 294 L CA -2.599 52.211 54.840 -0.050 0.000 0.816 294 L CB 2.190 44.227 42.059 -0.037 0.000 1.287 294 L HN -0.040 nan 8.230 nan 0.000 0.435 295 P HA 0.167 nan 4.420 nan 0.000 0.272 295 P C -2.684 174.634 177.300 0.030 0.000 1.230 295 P CA -1.389 61.739 63.100 0.046 0.000 0.788 295 P CB -0.233 31.493 31.700 0.043 0.000 0.949 296 P HA -0.011 nan 4.420 nan 0.000 0.266 296 P C -0.008 177.393 177.300 0.169 0.000 1.193 296 P CA 0.266 63.454 63.100 0.145 0.000 0.770 296 P CB 0.300 32.208 31.700 0.345 0.000 0.836 297 A N 2.414 125.349 122.820 0.191 0.000 2.469 297 A HA 0.404 4.724 4.320 -0.001 0.000 0.245 297 A C 1.183 178.879 177.584 0.187 0.000 1.221 297 A CA 0.371 52.510 52.037 0.169 0.000 0.946 297 A CB -0.297 18.786 19.000 0.138 0.000 1.049 297 A HN 0.608 nan 8.150 nan 0.000 0.529 298 G N 0.496 109.448 108.800 0.253 0.000 2.525 298 G HA2 0.434 4.393 3.960 -0.001 0.000 0.276 298 G HA3 0.434 4.393 3.960 -0.001 0.000 0.276 298 G C -2.625 172.348 174.900 0.121 0.000 1.388 298 G CA -1.189 44.039 45.100 0.214 0.000 1.050 298 G HN 0.147 nan 8.290 nan 0.000 0.520 299 P HA 0.136 nan 4.420 nan 0.000 0.264 299 P C 0.387 177.749 177.300 0.103 0.000 1.183 299 P CA 0.215 63.369 63.100 0.091 0.000 0.763 299 P CB 0.564 32.349 31.700 0.140 0.000 0.807 300 T N -1.384 113.264 114.554 0.156 0.000 2.923 300 T HA 0.260 4.610 4.350 -0.001 0.000 0.281 300 T C 1.307 176.062 174.700 0.092 0.000 0.995 300 T CA -0.547 61.666 62.100 0.188 0.000 0.985 300 T CB 0.563 69.624 68.868 0.323 0.000 1.114 300 T HN 0.119 nan 8.240 nan 0.000 0.548 301 S N -0.350 115.406 115.700 0.093 0.000 2.402 301 S HA -0.121 4.348 4.470 -0.001 0.000 0.233 301 S C 1.397 175.913 174.600 -0.138 0.000 1.030 301 S CA 1.186 59.380 58.200 -0.011 0.000 1.003 301 S CB -0.606 62.641 63.200 0.078 0.000 0.813 301 S HN 0.766 nan 8.310 nan 0.000 0.477 302 W N 2.479 123.418 121.300 -0.603 0.000 2.418 302 W HA -0.112 4.548 4.660 -0.001 0.000 0.292 302 W C 1.152 177.605 176.519 -0.110 0.000 1.213 302 W CA 1.093 58.140 57.345 -0.497 0.000 1.283 302 W CB -0.247 28.756 29.460 -0.761 0.000 1.119 302 W HN 0.288 nan 8.180 nan 0.000 0.542 303 D N -0.052 120.344 120.400 -0.006 0.000 2.144 303 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 303 D C 2.281 178.547 176.300 -0.057 0.000 0.984 303 D CA 1.858 55.845 54.000 -0.023 0.000 0.834 303 D CB -0.832 40.051 40.800 0.139 0.000 0.955 303 D HN 0.275 nan 8.370 nan 0.000 0.465 304 G N -0.142 108.670 108.800 0.020 0.000 2.402 304 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.216 304 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.216 304 G C 1.584 176.439 174.900 -0.075 0.000 1.162 304 G CA 0.525 45.655 45.100 0.049 0.000 0.777 304 G HN 0.306 nan 8.290 nan 0.000 0.539 305 Y N 1.222 121.350 120.300 -0.288 0.000 2.128 305 Y HA -0.127 4.422 4.550 -0.001 0.000 0.284 305 Y C 2.584 178.201 175.900 -0.472 0.000 1.154 305 Y CA 1.605 59.463 58.100 -0.403 0.000 1.149 305 Y CB -0.198 37.912 38.460 -0.583 0.000 0.976 305 Y HN 0.115 nan 8.280 nan 0.000 0.505 306 L N -0.188 120.659 121.223 -0.627 0.000 2.046 306 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 306 L C 2.855 179.479 176.870 -0.410 0.000 1.077 306 L CA 1.119 55.600 54.840 -0.598 0.000 0.747 306 L CB -1.116 40.599 42.059 -0.573 0.000 0.896 306 L HN 0.350 nan 8.230 nan 0.000 0.432 307 A N 0.288 122.929 122.820 -0.298 0.000 1.883 307 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 307 A C 2.574 180.067 177.584 -0.151 0.000 1.186 307 A CA 2.042 53.976 52.037 -0.172 0.000 0.624 307 A CB -0.865 18.134 19.000 -0.003 0.000 0.822 307 A HN 0.408 nan 8.150 nan 0.000 0.444 308 A N -0.608 122.100 122.820 -0.185 0.000 1.883 308 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 308 A C 2.256 179.705 177.584 -0.225 0.000 1.186 308 A CA 2.061 53.993 52.037 -0.175 0.000 0.624 308 A CB -1.107 17.769 19.000 -0.207 0.000 0.822 308 A HN 0.486 nan 8.150 nan 0.000 0.444 309 V N -0.213 119.457 119.914 -0.407 0.000 2.343 309 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 309 V C 2.727 178.691 176.094 -0.216 0.000 1.051 309 V CA 2.467 64.553 62.300 -0.356 0.000 1.036 309 V CB -1.376 30.137 31.823 -0.517 0.000 0.654 309 V HN 0.628 nan 8.190 nan 0.000 0.451 310 T N 0.422 114.848 114.554 -0.214 0.000 2.737 310 T HA -0.104 4.246 4.350 -0.001 0.000 0.265 310 T C 2.110 176.695 174.700 -0.192 0.000 1.038 310 T CA 1.527 63.510 62.100 -0.196 0.000 1.144 310 T CB -0.443 68.283 68.868 -0.238 0.000 0.866 310 T HN 0.558 nan 8.240 nan 0.000 0.434 311 A N 1.841 124.572 122.820 -0.148 0.000 1.883 311 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 311 A C 2.047 179.564 177.584 -0.112 0.000 1.186 311 A CA 2.150 54.114 52.037 -0.121 0.000 0.624 311 A CB -1.071 17.949 19.000 0.034 0.000 0.822 311 A HN 0.445 nan 8.150 nan 0.000 0.444 312 D N -0.345 120.060 120.400 0.008 0.000 2.154 312 D HA -0.164 4.475 4.640 -0.001 0.000 0.190 312 D C 2.163 178.424 176.300 -0.066 0.000 1.003 312 D CA 2.125 56.131 54.000 0.010 0.000 0.849 312 D CB -0.163 40.626 40.800 -0.019 0.000 0.942 312 D HN 0.451 nan 8.370 nan 0.000 0.446 313 A N -0.477 122.285 122.820 -0.097 0.000 1.930 313 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 313 A C 2.412 179.920 177.584 -0.126 0.000 1.175 313 A CA 1.249 53.226 52.037 -0.100 0.000 0.627 313 A CB -0.835 18.105 19.000 -0.100 0.000 0.815 313 A HN 0.432 nan 8.150 nan 0.000 0.443 314 C N -1.300 117.898 119.300 -0.169 0.000 2.432 314 C HA -0.084 4.375 4.460 -0.001 0.000 0.277 314 C C 2.714 177.594 174.990 -0.184 0.000 1.249 314 C CA 1.148 60.050 59.018 -0.194 0.000 1.725 314 C CB -1.246 26.354 27.740 -0.234 0.000 2.028 314 C HN 0.463 nan 8.230 nan 0.000 0.477 315 V N 1.122 120.907 119.914 -0.216 0.000 2.427 315 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 315 V C 2.506 178.548 176.094 -0.086 0.000 1.051 315 V CA 2.079 64.265 62.300 -0.191 0.000 1.048 315 V CB -0.675 30.981 31.823 -0.278 0.000 0.666 315 V HN 0.594 nan 8.190 nan 0.000 0.456 316 K N -0.152 120.203 120.400 -0.074 0.000 2.057 316 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 316 K C 2.480 179.052 176.600 -0.047 0.000 1.050 316 K CA 1.586 57.846 56.287 -0.046 0.000 0.935 316 K CB -0.262 32.213 32.500 -0.043 0.000 0.715 316 K HN 0.374 nan 8.250 nan 0.000 0.439 317 S N 0.700 116.357 115.700 -0.073 0.000 2.370 317 S HA -0.191 4.278 4.470 -0.001 0.000 0.226 317 S C 1.888 176.465 174.600 -0.038 0.000 1.033 317 S CA 1.418 59.568 58.200 -0.083 0.000 1.011 317 S CB -0.159 62.961 63.200 -0.133 0.000 0.852 317 S HN 0.401 nan 8.310 nan 0.000 0.457 318 Q N 0.201 119.997 119.800 -0.006 0.000 2.112 318 Q HA -0.196 4.143 4.340 -0.001 0.000 0.206 318 Q C 2.187 178.298 176.000 0.184 0.000 0.987 318 Q CA 2.004 57.930 55.803 0.205 0.000 0.858 318 Q CB -0.219 28.648 28.738 0.214 0.000 0.905 318 Q HN 0.693 nan 8.270 nan 0.000 0.420 319 E N -0.364 119.872 120.200 0.059 0.000 2.072 319 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 319 E C 2.084 178.693 176.600 0.015 0.000 0.982 319 E CA 1.653 58.066 56.400 0.022 0.000 0.803 319 E CB -0.032 29.667 29.700 -0.001 0.000 0.755 319 E HN 0.452 nan 8.360 nan 0.000 0.453 320 T N -3.044 111.513 114.554 0.006 0.000 3.051 320 T HA 0.205 4.554 4.350 -0.001 0.000 0.255 320 T C 1.676 176.371 174.700 -0.008 0.000 1.085 320 T CA 0.497 62.592 62.100 -0.008 0.000 1.109 320 T CB 0.421 69.276 68.868 -0.021 0.000 0.921 320 T HN 0.303 nan 8.240 nan 0.000 0.488 321 G N 1.874 110.676 108.800 0.003 0.000 2.155 321 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.257 321 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.257 321 G C -0.124 174.725 174.900 -0.086 0.000 0.983 321 G CA 0.139 45.229 45.100 -0.016 0.000 0.676 321 G HN 0.667 nan 8.290 nan 0.000 0.528 322 N N -0.183 118.467 118.700 -0.084 0.000 2.471 322 N HA 0.522 5.261 4.740 -0.001 0.000 0.288 322 N C 0.072 175.511 175.510 -0.118 0.000 1.220 322 N CA -0.272 52.718 53.050 -0.099 0.000 0.893 322 N CB 0.707 39.157 38.487 -0.062 0.000 1.256 322 N HN 0.039 nan 8.380 nan 0.000 0.534 323 T N 1.611 116.099 114.554 -0.111 0.000 2.902 323 T HA 0.075 4.424 4.350 -0.001 0.000 0.301 323 T C 0.083 174.744 174.700 -0.065 0.000 1.012 323 T CA 0.219 62.265 62.100 -0.089 0.000 1.151 323 T CB 0.236 69.067 68.868 -0.061 0.000 0.946 323 T HN 0.212 nan 8.240 nan 0.000 0.542 324 E N 2.165 122.327 120.200 -0.064 0.000 2.227 324 E HA 0.408 4.757 4.350 -0.001 0.000 0.268 324 E C -0.235 176.343 176.600 -0.036 0.000 0.907 324 E CA -0.863 55.506 56.400 -0.051 0.000 0.786 324 E CB 1.704 31.367 29.700 -0.062 0.000 1.191 324 E HN 0.319 nan 8.360 nan 0.000 0.411 325 I N 1.467 122.023 120.570 -0.023 0.000 2.440 325 I HA 0.186 4.355 4.170 -0.001 0.000 0.294 325 I C 0.273 176.384 176.117 -0.011 0.000 0.995 325 I CA -0.894 60.401 61.300 -0.007 0.000 1.306 325 I CB 1.047 39.048 38.000 0.001 0.000 1.407 325 I HN 0.143 nan 8.210 nan 0.000 0.501 326 V N 6.065 125.982 119.914 0.005 0.000 2.350 326 V HA 0.252 4.371 4.120 -0.001 0.000 0.276 326 V C 0.241 176.345 176.094 0.017 0.000 1.028 326 V CA -0.707 61.592 62.300 -0.001 0.000 0.860 326 V CB 0.718 32.557 31.823 0.027 0.000 0.990 326 V HN 0.637 nan 8.190 nan 0.000 0.453 327 E N 6.040 126.245 120.200 0.007 0.000 2.113 327 E HA 0.560 4.909 4.350 -0.001 0.000 0.273 327 E C -1.128 175.509 176.600 0.060 0.000 0.924 327 E CA -0.449 55.973 56.400 0.036 0.000 0.764 327 E CB 2.134 31.854 29.700 0.033 0.000 1.104 327 E HN 0.512 nan 8.360 nan 0.000 0.406 328 L N 4.472 125.757 121.223 0.103 0.000 2.346 328 L HA 0.492 4.831 4.340 -0.001 0.000 0.276 328 L C -1.765 175.243 176.870 0.230 0.000 1.006 328 L CA -1.852 53.097 54.840 0.182 0.000 0.817 328 L CB 1.335 43.505 42.059 0.186 0.000 1.272 328 L HN 0.428 nan 8.230 nan 0.000 0.421 329 P HA 0.296 nan 4.420 nan 0.000 0.293 329 P C -0.846 176.626 177.300 0.285 0.000 1.304 329 P CA -0.601 62.659 63.100 0.266 0.000 0.767 329 P CB 0.534 32.392 31.700 0.264 0.000 1.247 330 S N -0.650 115.138 115.700 0.147 0.000 2.549 330 S HA 0.126 4.596 4.470 -0.001 0.000 0.279 330 S C 0.304 174.845 174.600 -0.098 0.000 1.321 330 S CA -0.646 57.589 58.200 0.057 0.000 1.054 330 S CB 0.220 63.423 63.200 0.004 0.000 0.899 330 S HN 0.425 nan 8.310 nan 0.000 0.497 331 K N 3.144 123.418 120.400 -0.209 0.000 2.436 331 K HA 0.112 4.432 4.320 -0.001 0.000 0.282 331 K C -2.490 173.779 176.600 -0.553 0.000 1.044 331 K CA -1.293 54.528 56.287 -0.777 0.000 1.028 331 K CB -0.075 32.132 32.500 -0.488 0.000 0.919 331 K HN 0.245 nan 8.250 nan 0.000 0.474 332 P HA 0.017 nan 4.420 nan 0.000 0.272 332 P C -0.235 176.979 177.300 -0.142 0.000 1.223 332 P CA -0.289 62.671 63.100 -0.233 0.000 0.784 332 P CB 0.610 32.243 31.700 -0.112 0.000 0.923 333 D N 0.287 120.639 120.400 -0.080 0.000 2.219 333 D HA -0.135 4.504 4.640 -0.001 0.000 0.205 333 D C 1.521 177.780 176.300 -0.068 0.000 0.970 333 D CA 0.960 54.922 54.000 -0.064 0.000 0.851 333 D CB -0.303 40.466 40.800 -0.051 0.000 0.943 333 D HN 0.354 nan 8.370 nan 0.000 0.488 334 F N 0.617 120.412 119.950 -0.259 0.000 2.184 334 F HA -0.292 4.234 4.527 -0.001 0.000 0.301 334 F C 1.257 176.766 175.800 -0.485 0.000 1.076 334 F CA 1.463 59.208 58.000 -0.425 0.000 1.295 334 F CB -0.128 38.489 39.000 -0.638 0.000 1.026 334 F HN -0.007 nan 8.300 nan 0.000 0.494 335 Y N 0.163 120.507 120.300 0.073 0.000 2.571 335 Y HA 0.228 4.778 4.550 -0.001 0.000 0.275 335 Y C 0.742 176.636 175.900 -0.011 0.000 1.179 335 Y CA -0.599 57.531 58.100 0.050 0.000 1.242 335 Y CB -0.577 37.919 38.460 0.059 0.000 1.126 335 Y HN -0.157 nan 8.280 nan 0.000 0.524 336 K N 0.000 120.419 120.400 0.032 0.000 2.780 336 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 336 K CA 0.000 56.301 56.287 0.024 0.000 0.838 336 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543