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 3dva_1_C DATA FIRST_RESID 4 DATA SEQUENCE TFQFPFAEQL EKVAEQFPTF QILNEEGEVV NEEAMPELSD EQLKELMRRM DATA SEQUENCE VYTRILDQRS ISLNRQGRLG FYAPTAGQEA SQIASHFALE KEDFILPGYR DATA SEQUENCE DVPQIIWHGL PLYQAFLFSR GHFHGNQIPE GVNVLPPQII IGAQYIQAAG DATA SEQUENCE VALGLKMRGK KAVAITYTGD GGTSQGDFYE GINFAGAFKA PAIFVVQNNR DATA SEQUENCE FAASTPVEKQ TVAKTLAQKA VAAGIPGIQV DGMDPLAVYA AVKAARERAI DATA SEQUENCE NGEGPTLIET LCFRYGPHTM SGDDPTRYRS KELENEWAKK DPLVRFRKFL DATA SEQUENCE EAKGLWSEEE ENNVIEQAKE EIKEAIKKAD ETPKQKVTDL ISIMFEELPF DATA SEQUENCE NLKEQYEIYK EKESK 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.727 174.700 0.044 0.000 1.109 4 T CA 0.000 62.129 62.100 0.048 0.000 1.349 4 T CB 0.000 68.896 68.868 0.047 0.000 0.612 5 F N 4.782 124.686 119.950 -0.076 0.000 2.578 5 F HA 0.495 5.035 4.527 0.023 0.000 0.376 5 F C 0.277 175.973 175.800 -0.174 0.000 1.085 5 F CA 0.399 58.309 58.000 -0.151 0.000 1.260 5 F CB 0.607 39.484 39.000 -0.204 0.000 1.095 5 F HN 0.458 nan 8.300 nan 0.000 0.573 6 Q N 6.394 125.543 119.800 -1.084 0.000 2.353 6 Q HA 0.314 4.676 4.340 0.036 0.000 0.268 6 Q C -1.182 174.061 176.000 -1.260 0.000 1.045 6 Q CA -0.703 54.602 55.803 -0.830 0.000 0.811 6 Q CB 2.126 30.618 28.738 -0.410 0.000 1.305 6 Q HN 0.619 nan 8.270 nan 0.000 0.447 7 F N 3.009 122.432 119.950 -0.878 0.000 2.384 7 F HA 0.248 4.787 4.527 0.020 0.000 0.338 7 F C -1.257 174.028 175.800 -0.858 0.000 1.103 7 F CA -1.737 55.709 58.000 -0.923 0.000 1.157 7 F CB 0.751 39.039 39.000 -1.187 0.000 1.167 7 F HN 0.275 nan 8.300 nan 0.000 0.529 8 P HA 0.039 nan 4.420 nan 0.000 0.226 8 P C 0.451 177.701 177.300 -0.083 0.000 1.783 8 P CA 0.255 63.245 63.100 -0.183 0.000 0.980 8 P CB -0.541 31.108 31.700 -0.085 0.000 1.967 9 F N 1.348 121.333 119.950 0.060 0.000 2.134 9 F HA -0.126 4.419 4.527 0.029 0.000 0.299 9 F C 2.601 178.417 175.800 0.025 0.000 1.097 9 F CA 1.437 59.461 58.000 0.040 0.000 1.264 9 F CB -1.593 37.425 39.000 0.030 0.000 1.001 9 F HN 0.179 nan 8.300 nan 0.000 0.479 10 A N -0.268 122.670 122.820 0.197 0.000 1.877 10 A HA -0.243 4.099 4.320 0.036 0.000 0.216 10 A C 2.235 179.869 177.584 0.084 0.000 1.186 10 A CA 1.838 53.944 52.037 0.115 0.000 0.620 10 A CB -0.977 18.070 19.000 0.078 0.000 0.822 10 A HN 0.434 nan 8.150 nan 0.000 0.443 11 E N -0.538 119.699 120.200 0.063 0.000 2.110 11 E HA -0.289 4.082 4.350 0.036 0.000 0.193 11 E C 2.215 178.854 176.600 0.064 0.000 0.988 11 E CA 1.413 57.842 56.400 0.048 0.000 0.804 11 E CB -0.172 29.543 29.700 0.025 0.000 0.745 11 E HN 0.779 nan 8.360 nan 0.000 0.458 12 Q N 0.000 119.852 119.800 0.087 0.000 2.050 12 Q HA -0.201 4.160 4.340 0.036 0.000 0.202 12 Q C 2.169 178.227 176.000 0.098 0.000 0.980 12 Q CA 1.353 57.216 55.803 0.100 0.000 0.840 12 Q CB -0.004 28.817 28.738 0.139 0.000 0.898 12 Q HN 0.262 nan 8.270 nan 0.000 0.424 13 L N 1.126 122.409 121.223 0.101 0.000 2.083 13 L HA -0.142 4.220 4.340 0.036 0.000 0.209 13 L C 2.132 179.049 176.870 0.079 0.000 1.083 13 L CA 1.743 56.633 54.840 0.084 0.000 0.752 13 L CB -0.605 41.497 42.059 0.071 0.000 0.899 13 L HN 0.267 nan 8.230 nan 0.000 0.433 14 E N -0.889 119.354 120.200 0.072 0.000 2.046 14 E HA -0.156 4.216 4.350 0.036 0.000 0.190 14 E C 2.113 178.754 176.600 0.069 0.000 0.982 14 E CA 0.587 57.026 56.400 0.065 0.000 0.800 14 E CB -0.012 29.719 29.700 0.052 0.000 0.756 14 E HN 0.267 nan 8.360 nan 0.000 0.449 15 K N 0.744 121.181 120.400 0.063 0.000 2.063 15 K HA -0.120 4.222 4.320 0.036 0.000 0.208 15 K C 2.240 178.881 176.600 0.070 0.000 1.048 15 K CA 0.802 57.122 56.287 0.054 0.000 0.928 15 K CB -0.526 32.001 32.500 0.046 0.000 0.713 15 K HN 0.054 nan 8.250 nan 0.000 0.442 16 V N 1.417 121.392 119.914 0.101 0.000 2.270 16 V HA -0.214 3.927 4.120 0.036 0.000 0.245 16 V C 2.478 178.722 176.094 0.251 0.000 1.043 16 V CA 1.949 64.345 62.300 0.160 0.000 1.014 16 V CB -0.812 31.112 31.823 0.169 0.000 0.645 16 V HN 0.294 nan 8.190 nan 0.000 0.447 17 A N -0.341 122.605 122.820 0.209 0.000 1.978 17 A HA -0.292 4.050 4.320 0.036 0.000 0.220 17 A C 2.260 179.979 177.584 0.225 0.000 1.170 17 A CA 1.990 54.172 52.037 0.242 0.000 0.636 17 A CB -0.581 18.501 19.000 0.136 0.000 0.810 17 A HN 0.678 nan 8.150 nan 0.000 0.448 18 E N -0.472 119.805 120.200 0.128 0.000 2.204 18 E HA -0.212 4.159 4.350 0.036 0.000 0.195 18 E C 1.246 177.852 176.600 0.011 0.000 0.990 18 E CA 0.979 57.420 56.400 0.069 0.000 0.821 18 E CB -0.081 29.644 29.700 0.041 0.000 0.750 18 E HN 0.554 nan 8.360 nan 0.000 0.477 19 Q N -0.578 119.185 119.800 -0.061 0.000 2.466 19 Q HA -0.007 4.354 4.340 0.036 0.000 0.210 19 Q C -0.477 175.095 176.000 -0.713 0.000 0.961 19 Q CA 0.518 56.101 55.803 -0.367 0.000 0.953 19 Q CB 0.163 28.606 28.738 -0.492 0.000 1.011 19 Q HN 0.276 nan 8.270 nan 0.000 0.516 20 F N 1.218 121.194 119.950 0.044 0.000 2.593 20 F HA 0.289 4.834 4.527 0.031 0.000 0.336 20 F C -2.067 173.772 175.800 0.065 0.000 1.491 20 F CA -2.066 55.965 58.000 0.052 0.000 1.114 20 F CB 1.108 40.139 39.000 0.052 0.000 1.468 20 F HN -0.123 nan 8.300 nan 0.000 0.579 21 P HA 0.125 nan 4.420 nan 0.000 0.278 21 P C -0.018 177.386 177.300 0.173 0.000 1.238 21 P CA -0.121 63.063 63.100 0.139 0.000 0.794 21 P CB 1.060 32.817 31.700 0.095 0.000 0.955 22 T N 3.331 117.977 114.554 0.153 0.000 2.829 22 T HA 0.041 4.412 4.350 0.036 0.000 0.293 22 T C 0.014 174.828 174.700 0.191 0.000 0.970 22 T CA 0.466 62.665 62.100 0.165 0.000 1.168 22 T CB -0.677 68.260 68.868 0.115 0.000 0.911 22 T HN 0.220 nan 8.240 nan 0.000 0.535 23 F N 4.248 124.239 119.950 0.068 0.000 2.424 23 F HA 0.406 4.955 4.527 0.037 0.000 0.356 23 F C 0.255 176.083 175.800 0.047 0.000 1.110 23 F CA -0.621 57.412 58.000 0.054 0.000 1.161 23 F CB 0.631 39.666 39.000 0.058 0.000 1.115 23 F HN 0.476 nan 8.300 nan 0.000 0.507 24 Q N 6.101 125.585 119.800 -0.526 0.000 2.359 24 Q HA 0.405 4.767 4.340 0.036 0.000 0.274 24 Q C -0.905 174.782 176.000 -0.521 0.000 1.074 24 Q CA -0.762 54.796 55.803 -0.409 0.000 0.810 24 Q CB 1.926 30.559 28.738 -0.175 0.000 1.342 24 Q HN 0.709 nan 8.270 nan 0.000 0.427 25 I N 1.817 122.164 120.570 -0.372 0.000 3.570 25 I HA 0.187 4.379 4.170 0.036 0.000 0.270 25 I C 0.345 176.346 176.117 -0.193 0.000 1.162 25 I CA 0.460 61.590 61.300 -0.282 0.000 1.413 25 I CB 0.159 38.021 38.000 -0.230 0.000 1.437 25 I HN 0.548 nan 8.210 nan 0.000 0.457 26 L N 3.031 124.149 121.223 -0.175 0.000 2.307 26 L HA 0.287 4.648 4.340 0.036 0.000 0.284 26 L C -0.051 176.770 176.870 -0.083 0.000 1.023 26 L CA -0.645 54.110 54.840 -0.142 0.000 0.810 26 L CB 1.383 43.335 42.059 -0.178 0.000 1.231 26 L HN 0.277 nan 8.230 nan 0.000 0.423 27 N N 1.224 119.890 118.700 -0.056 0.000 2.431 27 N HA 0.001 4.763 4.740 0.036 0.000 0.289 27 N C 0.601 176.098 175.510 -0.020 0.000 1.277 27 N CA -0.530 52.496 53.050 -0.040 0.000 0.972 27 N CB 0.362 38.827 38.487 -0.036 0.000 1.143 27 N HN 0.589 nan 8.380 nan 0.000 0.578 28 E N -0.988 119.198 120.200 -0.024 0.000 2.209 28 E HA -0.203 4.168 4.350 0.036 0.000 0.196 28 E C 0.169 176.771 176.600 0.003 0.000 0.993 28 E CA 1.193 57.584 56.400 -0.015 0.000 0.819 28 E CB 0.080 29.757 29.700 -0.039 0.000 0.745 28 E HN 0.592 nan 8.360 nan 0.000 0.477 29 E N -1.333 118.869 120.200 0.004 0.000 2.474 29 E HA 0.176 4.548 4.350 0.036 0.000 0.195 29 E C 0.642 177.264 176.600 0.036 0.000 1.039 29 E CA 0.565 56.974 56.400 0.016 0.000 0.881 29 E CB 1.035 30.740 29.700 0.008 0.000 0.970 29 E HN 0.347 nan 8.360 nan 0.000 0.486 30 G N 1.102 109.928 108.800 0.043 0.000 2.136 30 G HA2 -0.313 3.668 3.960 0.036 0.000 0.242 30 G HA3 -0.313 3.668 3.960 0.036 0.000 0.242 30 G C -0.251 174.718 174.900 0.114 0.000 0.989 30 G CA -0.003 45.148 45.100 0.086 0.000 0.682 30 G HN 0.309 nan 8.290 nan 0.000 0.522 31 E N -0.358 119.876 120.200 0.057 0.000 2.231 31 E HA 0.487 4.859 4.350 0.036 0.000 0.277 31 E C 0.260 176.875 176.600 0.027 0.000 0.999 31 E CA -0.900 55.534 56.400 0.058 0.000 0.827 31 E CB 2.201 31.917 29.700 0.027 0.000 1.101 31 E HN 0.079 nan 8.360 nan 0.000 0.393 32 V N 3.803 123.748 119.914 0.051 0.000 2.415 32 V HA -0.033 4.108 4.120 0.036 0.000 0.267 32 V C 1.093 177.180 176.094 -0.012 0.000 1.042 32 V CA 0.066 62.370 62.300 0.007 0.000 1.000 32 V CB 0.620 32.479 31.823 0.059 0.000 1.015 32 V HN 0.668 nan 8.190 nan 0.000 0.478 33 V N 1.258 121.143 119.914 -0.048 0.000 3.660 33 V HA 0.390 4.531 4.120 0.036 0.000 0.276 33 V C 0.697 176.759 176.094 -0.052 0.000 1.317 33 V CA 0.422 62.694 62.300 -0.046 0.000 1.097 33 V CB -0.110 31.678 31.823 -0.059 0.000 0.863 33 V HN 0.751 nan 8.190 nan 0.000 0.438 34 N N 1.016 119.677 118.700 -0.064 0.000 2.710 34 N HA 0.193 4.955 4.740 0.036 0.000 0.244 34 N C 0.396 175.896 175.510 -0.016 0.000 1.321 34 N CA -0.020 53.000 53.050 -0.050 0.000 0.758 34 N CB 1.706 40.123 38.487 -0.116 0.000 1.284 34 N HN 0.272 nan 8.380 nan 0.000 0.530 35 E N 1.143 121.351 120.200 0.012 0.000 2.274 35 E HA -0.069 4.302 4.350 0.036 0.000 0.194 35 E C 1.198 177.828 176.600 0.049 0.000 0.996 35 E CA 1.038 57.459 56.400 0.035 0.000 0.840 35 E CB 0.343 30.066 29.700 0.038 0.000 0.772 35 E HN 0.575 nan 8.360 nan 0.000 0.491 36 E N -0.108 120.122 120.200 0.050 0.000 2.077 36 E HA -0.071 4.300 4.350 0.036 0.000 0.193 36 E C 1.485 178.141 176.600 0.093 0.000 0.989 36 E CA 1.533 57.972 56.400 0.066 0.000 0.800 36 E CB -0.301 29.438 29.700 0.065 0.000 0.746 36 E HN 0.284 nan 8.360 nan 0.000 0.452 37 A N -0.225 122.667 122.820 0.119 0.000 2.275 37 A HA 0.217 4.559 4.320 0.036 0.000 0.212 37 A C 0.830 178.517 177.584 0.172 0.000 1.201 37 A CA -0.159 51.995 52.037 0.196 0.000 0.843 37 A CB -0.481 18.745 19.000 0.376 0.000 0.873 37 A HN 0.318 nan 8.150 nan 0.000 0.492 38 M N 2.685 122.350 119.600 0.108 0.000 2.338 38 M HA 0.130 4.632 4.480 0.036 0.000 0.360 38 M C -2.143 174.239 176.300 0.137 0.000 1.547 38 M CA -1.876 53.484 55.300 0.100 0.000 1.001 38 M CB -0.118 32.531 32.600 0.082 0.000 2.008 38 M HN 0.087 nan 8.290 nan 0.000 0.464 39 P HA 0.109 nan 4.420 nan 0.000 0.275 39 P C -1.207 176.194 177.300 0.168 0.000 1.228 39 P CA -0.219 63.018 63.100 0.227 0.000 0.786 39 P CB 0.492 32.417 31.700 0.375 0.000 0.927 40 E N 2.349 122.651 120.200 0.170 0.000 2.003 40 E HA 0.290 4.662 4.350 0.036 0.000 0.279 40 E C -1.137 175.532 176.600 0.115 0.000 1.132 40 E CA 0.107 56.582 56.400 0.125 0.000 0.888 40 E CB -0.808 28.956 29.700 0.107 0.000 1.056 40 E HN 0.320 nan 8.360 nan 0.000 0.399 41 L N 3.865 125.141 121.223 0.087 0.000 2.439 41 L HA 0.364 4.726 4.340 0.036 0.000 0.270 41 L C -0.014 176.903 176.870 0.079 0.000 0.972 41 L CA -1.029 53.852 54.840 0.068 0.000 0.836 41 L CB 2.000 44.066 42.059 0.012 0.000 1.255 41 L HN 0.533 nan 8.230 nan 0.000 0.404 42 S N -0.186 115.561 115.700 0.078 0.000 2.589 42 S HA 0.082 4.574 4.470 0.036 0.000 0.265 42 S C 0.580 175.223 174.600 0.072 0.000 1.342 42 S CA -0.556 57.685 58.200 0.068 0.000 1.005 42 S CB 1.039 64.277 63.200 0.064 0.000 0.909 42 S HN 0.604 nan 8.310 nan 0.000 0.555 43 D N 0.808 121.241 120.400 0.054 0.000 2.158 43 D HA -0.108 4.553 4.640 0.036 0.000 0.197 43 D C 1.697 178.040 176.300 0.072 0.000 0.995 43 D CA 1.587 55.615 54.000 0.047 0.000 0.846 43 D CB -0.312 40.505 40.800 0.028 0.000 0.941 43 D HN 0.798 nan 8.370 nan 0.000 0.456 44 E N 0.375 120.623 120.200 0.079 0.000 2.152 44 E HA -0.094 4.277 4.350 0.036 0.000 0.192 44 E C 1.952 178.628 176.600 0.126 0.000 0.983 44 E CA 0.833 57.291 56.400 0.096 0.000 0.818 44 E CB 0.070 29.820 29.700 0.084 0.000 0.758 44 E HN 0.313 nan 8.360 nan 0.000 0.467 45 Q N -0.419 119.466 119.800 0.142 0.000 2.123 45 Q HA -0.035 4.326 4.340 0.036 0.000 0.199 45 Q C 2.253 178.310 176.000 0.095 0.000 0.966 45 Q CA 0.926 56.865 55.803 0.226 0.000 0.845 45 Q CB 0.003 28.901 28.738 0.266 0.000 0.907 45 Q HN 0.315 nan 8.270 nan 0.000 0.439 46 L N 0.720 121.997 121.223 0.089 0.000 2.042 46 L HA -0.240 4.121 4.340 0.036 0.000 0.210 46 L C 2.328 179.256 176.870 0.097 0.000 1.076 46 L CA 1.389 56.298 54.840 0.116 0.000 0.749 46 L CB -0.380 41.755 42.059 0.127 0.000 0.893 46 L HN 0.160 nan 8.230 nan 0.000 0.432 47 K N -0.134 120.330 120.400 0.106 0.000 2.009 47 K HA -0.255 4.086 4.320 0.036 0.000 0.210 47 K C 2.068 178.726 176.600 0.098 0.000 1.049 47 K CA 1.745 58.138 56.287 0.178 0.000 0.929 47 K CB -0.159 32.489 32.500 0.247 0.000 0.714 47 K HN 0.095 nan 8.250 nan 0.000 0.440 48 E N 1.309 121.540 120.200 0.053 0.000 2.097 48 E HA -0.220 4.152 4.350 0.036 0.000 0.196 48 E C 1.817 178.246 176.600 -0.284 0.000 1.000 48 E CA 1.062 57.456 56.400 -0.010 0.000 0.804 48 E CB -0.252 29.529 29.700 0.134 0.000 0.740 48 E HN 0.143 nan 8.360 nan 0.000 0.454 49 L N -0.140 120.726 121.223 -0.595 0.000 2.046 49 L HA -0.094 4.267 4.340 0.036 0.000 0.208 49 L C 2.328 178.877 176.870 -0.536 0.000 1.077 49 L CA 2.286 56.586 54.840 -0.901 0.000 0.747 49 L CB -0.789 40.608 42.059 -1.103 0.000 0.896 49 L HN 0.351 nan 8.230 nan 0.000 0.432 50 M N -0.504 118.907 119.600 -0.316 0.000 2.086 50 M HA -0.174 4.327 4.480 0.036 0.000 0.261 50 M C 2.363 178.510 176.300 -0.256 0.000 1.067 50 M CA 1.704 56.803 55.300 -0.335 0.000 1.116 50 M CB -0.411 31.823 32.600 -0.610 0.000 1.348 50 M HN 0.165 nan 8.290 nan 0.000 0.407 51 R N -0.605 119.843 120.500 -0.086 0.000 2.083 51 R HA -0.143 4.219 4.340 0.036 0.000 0.237 51 R C 2.307 178.660 176.300 0.087 0.000 1.137 51 R CA 1.973 58.167 56.100 0.157 0.000 0.951 51 R CB -0.482 29.960 30.300 0.235 0.000 0.851 51 R HN 0.463 nan 8.270 nan 0.000 0.434 52 R N 0.036 120.424 120.500 -0.187 0.000 2.115 52 R HA -0.040 4.322 4.340 0.036 0.000 0.230 52 R C 2.287 178.528 176.300 -0.099 0.000 1.111 52 R CA 1.323 57.172 56.100 -0.418 0.000 0.976 52 R CB -0.151 29.502 30.300 -1.078 0.000 0.870 52 R HN 0.259 nan 8.270 nan 0.000 0.445 53 M N -0.151 119.369 119.600 -0.133 0.000 2.200 53 M HA -0.100 4.401 4.480 0.036 0.000 0.265 53 M C 2.189 178.540 176.300 0.085 0.000 1.066 53 M CA 1.155 56.426 55.300 -0.048 0.000 1.127 53 M CB 0.066 32.568 32.600 -0.163 0.000 1.379 53 M HN -0.027 nan 8.290 nan 0.000 0.420 54 V N -0.738 119.241 119.914 0.109 0.000 2.379 54 V HA -0.269 3.873 4.120 0.036 0.000 0.245 54 V C 2.107 178.348 176.094 0.244 0.000 1.044 54 V CA 1.702 64.108 62.300 0.176 0.000 1.036 54 V CB -0.830 31.130 31.823 0.228 0.000 0.664 54 V HN 0.372 nan 8.190 nan 0.000 0.453 55 Y N 1.761 122.183 120.300 0.203 0.000 2.114 55 Y HA -0.308 4.263 4.550 0.036 0.000 0.282 55 Y C 2.695 178.750 175.900 0.257 0.000 1.165 55 Y CA 2.430 60.693 58.100 0.272 0.000 1.148 55 Y CB -0.657 38.077 38.460 0.457 0.000 0.972 55 Y HN 0.255 nan 8.280 nan 0.000 0.504 56 T N 0.082 114.968 114.554 0.552 0.000 2.833 56 T HA -0.185 4.187 4.350 0.036 0.000 0.269 56 T C 1.827 176.676 174.700 0.247 0.000 1.054 56 T CA 1.433 63.782 62.100 0.415 0.000 1.135 56 T CB -0.268 68.829 68.868 0.382 0.000 0.869 56 T HN 0.143 nan 8.240 nan 0.000 0.466 57 R N 1.210 121.830 120.500 0.201 0.000 2.070 57 R HA -0.006 4.356 4.340 0.036 0.000 0.233 57 R C 2.001 178.373 176.300 0.120 0.000 1.137 57 R CA 1.407 57.602 56.100 0.158 0.000 0.945 57 R CB -1.011 29.376 30.300 0.144 0.000 0.845 57 R HN 0.283 nan 8.270 nan 0.000 0.430 58 I N 0.567 121.185 120.570 0.080 0.000 2.226 58 I HA -0.195 3.997 4.170 0.036 0.000 0.245 58 I C 2.086 178.208 176.117 0.009 0.000 1.100 58 I CA 0.920 62.229 61.300 0.014 0.000 1.374 58 I CB -0.688 37.275 38.000 -0.062 0.000 1.057 58 I HN 0.225 nan 8.210 nan 0.000 0.413 59 L N 0.672 121.915 121.223 0.034 0.000 2.013 59 L HA -0.278 4.084 4.340 0.036 0.000 0.212 59 L C 2.113 179.033 176.870 0.083 0.000 1.073 59 L CA 2.207 57.094 54.840 0.078 0.000 0.753 59 L CB -1.036 41.124 42.059 0.169 0.000 0.890 59 L HN 0.336 nan 8.230 nan 0.000 0.432 60 D N -1.233 119.252 120.400 0.142 0.000 2.092 60 D HA -0.257 4.405 4.640 0.036 0.000 0.193 60 D C 2.146 178.489 176.300 0.071 0.000 0.994 60 D CA 1.761 55.875 54.000 0.189 0.000 0.828 60 D CB -0.109 40.828 40.800 0.228 0.000 0.963 60 D HN 0.564 nan 8.370 nan 0.000 0.450 61 Q N -0.833 119.003 119.800 0.060 0.000 2.135 61 Q HA -0.154 4.208 4.340 0.036 0.000 0.204 61 Q C 2.231 178.209 176.000 -0.037 0.000 0.981 61 Q CA 1.032 56.848 55.803 0.022 0.000 0.856 61 Q CB 0.028 28.783 28.738 0.027 0.000 0.902 61 Q HN 0.177 nan 8.270 nan 0.000 0.425 62 R N -0.126 120.342 120.500 -0.054 0.000 2.090 62 R HA 0.044 4.405 4.340 0.036 0.000 0.228 62 R C 2.271 178.457 176.300 -0.190 0.000 1.110 62 R CA 0.858 56.901 56.100 -0.095 0.000 0.973 62 R CB -0.610 29.654 30.300 -0.060 0.000 0.869 62 R HN 0.142 nan 8.270 nan 0.000 0.440 63 S N 1.172 116.710 115.700 -0.270 0.000 2.368 63 S HA 0.004 4.495 4.470 0.036 0.000 0.224 63 S C 2.082 176.350 174.600 -0.552 0.000 1.029 63 S CA 0.819 58.682 58.200 -0.561 0.000 0.988 63 S CB -0.131 62.416 63.200 -1.089 0.000 0.838 63 S HN 0.189 nan 8.310 nan 0.000 0.462 64 I N 1.023 121.376 120.570 -0.361 0.000 2.226 64 I HA -0.181 4.010 4.170 0.036 0.000 0.245 64 I C 2.700 178.750 176.117 -0.113 0.000 1.100 64 I CA 1.097 62.316 61.300 -0.136 0.000 1.374 64 I CB -0.445 37.561 38.000 0.010 0.000 1.057 64 I HN 0.301 nan 8.210 nan 0.000 0.413 65 S N 1.214 116.845 115.700 -0.116 0.000 2.353 65 S HA -0.169 4.323 4.470 0.036 0.000 0.222 65 S C 2.105 176.633 174.600 -0.120 0.000 1.035 65 S CA 1.431 59.574 58.200 -0.095 0.000 1.025 65 S CB -0.404 62.744 63.200 -0.086 0.000 0.902 65 S HN 0.319 nan 8.310 nan 0.000 0.440 66 L N 2.208 123.324 121.223 -0.178 0.000 2.042 66 L HA -0.161 4.201 4.340 0.036 0.000 0.210 66 L C 2.765 179.537 176.870 -0.163 0.000 1.076 66 L CA 1.676 56.395 54.840 -0.202 0.000 0.749 66 L CB -0.823 41.042 42.059 -0.323 0.000 0.893 66 L HN 0.501 nan 8.230 nan 0.000 0.432 67 N N 0.947 119.550 118.700 -0.161 0.000 2.166 67 N HA -0.201 4.560 4.740 0.036 0.000 0.186 67 N C 1.950 177.424 175.510 -0.059 0.000 1.019 67 N CA 1.435 54.428 53.050 -0.095 0.000 0.856 67 N CB 0.026 38.474 38.487 -0.065 0.000 0.993 67 N HN 0.319 nan 8.380 nan 0.000 0.426 68 R N 0.092 120.557 120.500 -0.058 0.000 2.189 68 R HA 0.028 4.390 4.340 0.036 0.000 0.218 68 R C 1.847 178.122 176.300 -0.042 0.000 1.074 68 R CA 0.880 56.957 56.100 -0.038 0.000 0.991 68 R CB 0.008 30.289 30.300 -0.032 0.000 0.883 68 R HN 0.471 nan 8.270 nan 0.000 0.457 69 Q N -0.642 119.123 119.800 -0.058 0.000 2.425 69 Q HA 0.098 4.459 4.340 0.036 0.000 0.204 69 Q C 0.801 176.770 176.000 -0.051 0.000 0.933 69 Q CA 0.507 56.277 55.803 -0.055 0.000 0.939 69 Q CB 0.867 29.563 28.738 -0.070 0.000 1.044 69 Q HN 0.513 nan 8.270 nan 0.000 0.513 70 G N 1.311 110.081 108.800 -0.050 0.000 2.148 70 G HA2 -0.299 3.683 3.960 0.036 0.000 0.254 70 G HA3 -0.299 3.683 3.960 0.036 0.000 0.254 70 G C 0.907 175.777 174.900 -0.050 0.000 0.981 70 G CA 0.343 45.420 45.100 -0.039 0.000 0.670 70 G HN 0.213 nan 8.290 nan 0.000 0.528 71 R N -0.903 119.549 120.500 -0.080 0.000 2.161 71 R HA 0.288 4.649 4.340 0.036 0.000 0.213 71 R C 1.219 177.448 176.300 -0.118 0.000 1.055 71 R CA 0.572 56.609 56.100 -0.104 0.000 0.996 71 R CB 0.068 30.279 30.300 -0.147 0.000 0.901 71 R HN 0.474 nan 8.270 nan 0.000 0.456 72 L N -1.044 120.108 121.223 -0.119 0.000 2.333 72 L HA 0.431 4.792 4.340 0.036 0.000 0.269 72 L C 0.953 177.812 176.870 -0.018 0.000 1.010 72 L CA -0.708 54.081 54.840 -0.085 0.000 0.818 72 L CB 2.029 43.998 42.059 -0.150 0.000 1.306 72 L HN 0.041 nan 8.230 nan 0.000 0.430 73 G N 0.508 109.328 108.800 0.033 0.000 3.411 73 G HA2 0.080 4.061 3.960 0.036 0.000 0.186 73 G HA3 0.080 4.061 3.960 0.036 0.000 0.186 73 G C -0.512 174.455 174.900 0.111 0.000 1.766 73 G CA -0.289 44.847 45.100 0.060 0.000 0.971 73 G HN 0.392 nan 8.290 nan 0.000 0.590 74 F N 1.178 121.120 119.950 -0.014 0.000 2.590 74 F HA 0.405 4.953 4.527 0.036 0.000 0.389 74 F C -0.822 175.067 175.800 0.149 0.000 1.049 74 F CA -0.513 57.492 58.000 0.009 0.000 1.199 74 F CB 0.068 39.013 39.000 -0.091 0.000 1.058 74 F HN 0.244 nan 8.300 nan 0.000 0.556 75 Y N 5.468 125.357 120.300 -0.685 0.000 2.386 75 Y HA 0.628 5.199 4.550 0.036 0.000 0.334 75 Y C -1.389 174.125 175.900 -0.643 0.000 1.002 75 Y CA -1.370 56.429 58.100 -0.501 0.000 1.068 75 Y CB 1.458 39.809 38.460 -0.181 0.000 1.203 75 Y HN 0.720 nan 8.280 nan 0.000 0.443 76 A N 8.318 130.394 122.820 -1.239 0.000 2.399 76 A HA 0.631 4.972 4.320 0.036 0.000 0.327 76 A C -2.852 174.136 177.584 -0.993 0.000 1.367 76 A CA -1.921 49.586 52.037 -0.884 0.000 0.842 76 A CB -0.025 18.747 19.000 -0.380 0.000 1.142 76 A HN 0.559 nan 8.150 nan 0.000 0.495 77 P HA -0.039 nan 4.420 nan 0.000 0.266 77 P C 1.051 178.232 177.300 -0.198 0.000 1.180 77 P CA 1.032 63.928 63.100 -0.339 0.000 0.765 77 P CB 0.666 32.323 31.700 -0.071 0.000 0.806 78 T N -1.713 112.823 114.554 -0.030 0.000 2.969 78 T HA 0.335 4.707 4.350 0.036 0.000 0.258 78 T C 0.746 175.464 174.700 0.031 0.000 0.962 78 T CA 0.060 62.149 62.100 -0.017 0.000 0.903 78 T CB -0.220 68.660 68.868 0.021 0.000 1.177 78 T HN 0.434 nan 8.240 nan 0.000 0.511 79 A N 0.978 123.860 122.820 0.103 0.000 2.580 79 A HA 0.476 4.818 4.320 0.036 0.000 0.244 79 A C 1.745 179.378 177.584 0.081 0.000 1.045 79 A CA 0.767 52.911 52.037 0.178 0.000 0.761 79 A CB -1.202 17.967 19.000 0.282 0.000 0.962 79 A HN 1.674 nan 8.150 nan 0.000 0.512 80 G N 1.463 110.318 108.800 0.092 0.000 2.259 80 G HA2 -0.229 3.752 3.960 0.036 0.000 0.217 80 G HA3 -0.229 3.752 3.960 0.036 0.000 0.217 80 G C 0.555 175.417 174.900 -0.063 0.000 1.001 80 G CA 0.452 45.456 45.100 -0.159 0.000 0.627 80 G HN 0.809 nan 8.290 nan 0.000 0.501 81 Q N 0.145 119.923 119.800 -0.038 0.000 2.201 81 Q HA 0.342 4.704 4.340 0.036 0.000 0.217 81 Q C 1.543 177.549 176.000 0.010 0.000 0.860 81 Q CA 0.102 55.893 55.803 -0.019 0.000 0.984 81 Q CB 0.388 29.095 28.738 -0.052 0.000 1.095 81 Q HN 0.566 nan 8.270 nan 0.000 0.477 82 E N 1.551 121.770 120.200 0.032 0.000 2.058 82 E HA -0.216 4.155 4.350 0.036 0.000 0.194 82 E C 1.946 178.534 176.600 -0.020 0.000 0.997 82 E CA 1.658 58.070 56.400 0.020 0.000 0.801 82 E CB -0.154 29.564 29.700 0.030 0.000 0.746 82 E HN 0.433 nan 8.360 nan 0.000 0.450 83 A N 0.319 123.126 122.820 -0.023 0.000 1.877 83 A HA -0.239 4.102 4.320 0.036 0.000 0.216 83 A C 2.336 179.932 177.584 0.020 0.000 1.186 83 A CA 2.010 54.021 52.037 -0.043 0.000 0.620 83 A CB -1.014 17.969 19.000 -0.029 0.000 0.822 83 A HN 0.264 nan 8.150 nan 0.000 0.443 84 S N -0.925 114.805 115.700 0.049 0.000 2.370 84 S HA -0.240 4.252 4.470 0.036 0.000 0.226 84 S C 2.180 176.841 174.600 0.100 0.000 1.033 84 S CA 1.938 60.193 58.200 0.090 0.000 1.011 84 S CB -0.317 62.932 63.200 0.081 0.000 0.852 84 S HN 0.693 nan 8.310 nan 0.000 0.457 85 Q N -0.430 119.383 119.800 0.023 0.000 2.089 85 Q HA 0.087 4.449 4.340 0.036 0.000 0.195 85 Q C 2.186 178.209 176.000 0.038 0.000 0.963 85 Q CA 1.005 56.781 55.803 -0.046 0.000 0.834 85 Q CB -0.102 28.576 28.738 -0.101 0.000 0.906 85 Q HN 0.481 nan 8.270 nan 0.000 0.452 86 I N 0.658 121.245 120.570 0.028 0.000 2.277 86 I HA -0.091 4.100 4.170 0.036 0.000 0.243 86 I C 2.304 178.463 176.117 0.070 0.000 1.094 86 I CA 1.055 62.359 61.300 0.008 0.000 1.393 86 I CB -1.501 36.423 38.000 -0.126 0.000 1.078 86 I HN 0.074 nan 8.210 nan 0.000 0.417 87 A N 1.276 124.114 122.820 0.031 0.000 1.969 87 A HA -0.156 4.185 4.320 0.036 0.000 0.218 87 A C 2.543 180.284 177.584 0.261 0.000 1.169 87 A CA 1.981 54.082 52.037 0.108 0.000 0.635 87 A CB -0.708 18.300 19.000 0.015 0.000 0.810 87 A HN 0.553 nan 8.150 nan 0.000 0.445 88 S N -0.677 115.151 115.700 0.214 0.000 2.368 88 S HA -0.258 4.233 4.470 0.036 0.000 0.224 88 S C 1.989 176.723 174.600 0.224 0.000 1.029 88 S CA 1.340 59.668 58.200 0.213 0.000 0.988 88 S CB -0.973 62.401 63.200 0.290 0.000 0.838 88 S HN 0.755 nan 8.310 nan 0.000 0.462 89 H N 0.001 119.187 119.070 0.193 0.000 2.423 89 H HA -0.013 4.564 4.556 0.036 0.000 0.297 89 H C 1.740 177.187 175.328 0.199 0.000 1.075 89 H CA 1.289 57.441 56.048 0.174 0.000 1.342 89 H CB -0.412 29.448 29.762 0.164 0.000 1.395 89 H HN 0.497 nan 8.280 nan 0.000 0.530 90 F N 1.329 121.298 119.950 0.032 0.000 2.408 90 F HA -0.002 4.546 4.527 0.036 0.000 0.300 90 F C 2.351 178.236 175.800 0.141 0.000 1.090 90 F CA 1.007 59.028 58.000 0.036 0.000 1.427 90 F CB -0.224 38.822 39.000 0.077 0.000 1.070 90 F HN 0.239 nan 8.300 nan 0.000 0.549 91 A N -0.359 122.519 122.820 0.096 0.000 2.238 91 A HA 0.236 4.578 4.320 0.036 0.000 0.210 91 A C 1.009 178.479 177.584 -0.190 0.000 1.179 91 A CA -0.068 51.867 52.037 -0.170 0.000 0.827 91 A CB -0.484 18.227 19.000 -0.482 0.000 0.856 91 A HN 0.225 nan 8.150 nan 0.000 0.488 92 L N -0.033 121.071 121.223 -0.199 0.000 2.454 92 L HA 0.379 4.741 4.340 0.036 0.000 0.256 92 L C 0.129 176.922 176.870 -0.129 0.000 1.136 92 L CA -0.674 54.073 54.840 -0.155 0.000 0.804 92 L CB 0.394 42.369 42.059 -0.140 0.000 1.181 92 L HN 0.173 nan 8.230 nan 0.000 0.469 93 E N -0.053 120.126 120.200 -0.035 0.000 2.299 93 E HA 0.168 4.540 4.350 0.036 0.000 0.265 93 E C 0.102 176.735 176.600 0.055 0.000 0.911 93 E CA -0.673 55.712 56.400 -0.027 0.000 0.789 93 E CB 1.992 31.671 29.700 -0.035 0.000 1.246 93 E HN 0.392 nan 8.360 nan 0.000 0.427 94 K N 1.570 121.944 120.400 -0.044 0.000 2.089 94 K HA -0.246 4.096 4.320 0.036 0.000 0.210 94 K C 1.437 178.045 176.600 0.015 0.000 1.048 94 K CA 2.343 58.556 56.287 -0.123 0.000 0.926 94 K CB 0.052 32.481 32.500 -0.117 0.000 0.714 94 K HN 0.561 nan 8.250 nan 0.000 0.448 95 E N 0.314 120.536 120.200 0.037 0.000 2.338 95 E HA -0.115 4.257 4.350 0.036 0.000 0.197 95 E C -0.234 176.435 176.600 0.115 0.000 1.007 95 E CA 0.507 56.946 56.400 0.064 0.000 0.849 95 E CB -0.175 29.544 29.700 0.031 0.000 0.774 95 E HN 0.257 nan 8.360 nan 0.000 0.506 96 D N 0.742 121.222 120.400 0.135 0.000 2.399 96 D HA 0.100 4.761 4.640 0.036 0.000 0.241 96 D C -1.139 175.244 176.300 0.139 0.000 1.133 96 D CA 0.083 54.145 54.000 0.104 0.000 0.890 96 D CB 0.515 41.332 40.800 0.027 0.000 1.201 96 D HN 0.022 nan 8.370 nan 0.000 0.432 97 F N 1.798 121.718 119.950 -0.049 0.000 2.411 97 F HA 0.402 4.951 4.527 0.036 0.000 0.352 97 F C -0.294 175.430 175.800 -0.126 0.000 1.123 97 F CA -0.813 57.151 58.000 -0.060 0.000 1.044 97 F CB 0.576 39.543 39.000 -0.056 0.000 1.135 97 F HN 0.148 nan 8.300 nan 0.000 0.461 98 I N 6.973 127.397 120.570 -0.244 0.000 2.359 98 I HA 0.257 4.448 4.170 0.036 0.000 0.294 98 I C -1.089 175.035 176.117 0.011 0.000 0.987 98 I CA -0.872 60.360 61.300 -0.114 0.000 1.225 98 I CB 1.460 39.336 38.000 -0.206 0.000 1.366 98 I HN 0.368 nan 8.210 nan 0.000 0.466 99 L N 8.739 130.025 121.223 0.105 0.000 2.408 99 L HA 0.424 4.786 4.340 0.036 0.000 0.257 99 L C -2.275 174.667 176.870 0.119 0.000 1.053 99 L CA -1.312 53.606 54.840 0.129 0.000 0.922 99 L CB 0.595 42.732 42.059 0.130 0.000 1.261 99 L HN 0.340 nan 8.230 nan 0.000 0.458 100 P HA 0.345 nan 4.420 nan 0.000 0.278 100 P C -0.010 177.309 177.300 0.033 0.000 1.266 100 P CA -0.278 62.861 63.100 0.066 0.000 0.807 100 P CB 1.608 33.270 31.700 -0.062 0.000 1.094 101 G N -0.723 108.062 108.800 -0.026 0.000 2.642 101 G HA2 0.317 4.298 3.960 0.036 0.000 0.291 101 G HA3 0.317 4.298 3.960 0.036 0.000 0.291 101 G C 0.341 175.164 174.900 -0.129 0.000 1.345 101 G CA -0.618 44.422 45.100 -0.100 0.000 1.043 101 G HN 0.540 nan 8.290 nan 0.000 0.528 102 Y N -1.419 118.946 120.300 0.109 0.000 2.403 102 Y HA 0.030 4.602 4.550 0.036 0.000 0.291 102 Y C 2.310 178.313 175.900 0.171 0.000 1.143 102 Y CA 1.353 59.583 58.100 0.218 0.000 1.257 102 Y CB -0.165 38.485 38.460 0.316 0.000 0.984 102 Y HN 0.365 nan 8.280 nan 0.000 0.550 103 R N 0.482 120.867 120.500 -0.192 0.000 2.334 103 R HA 0.043 4.405 4.340 0.036 0.000 0.212 103 R C -0.116 176.079 176.300 -0.174 0.000 0.897 103 R CA 0.244 56.262 56.100 -0.137 0.000 1.056 103 R CB 0.194 30.365 30.300 -0.216 0.000 1.046 103 R HN 0.284 nan 8.270 nan 0.000 0.513 104 D N 1.252 121.527 120.400 -0.209 0.000 3.072 104 D HA 0.023 4.684 4.640 0.036 0.000 0.250 104 D C 1.018 177.193 176.300 -0.209 0.000 1.304 104 D CA 0.068 53.915 54.000 -0.255 0.000 0.861 104 D CB 1.201 41.797 40.800 -0.340 0.000 1.062 104 D HN 0.029 nan 8.370 nan 0.000 0.481 105 V N 1.159 120.985 119.914 -0.147 0.000 2.453 105 V HA -0.120 4.022 4.120 0.036 0.000 0.247 105 V C -0.608 175.396 176.094 -0.150 0.000 1.048 105 V CA 1.219 63.428 62.300 -0.151 0.000 1.049 105 V CB -0.979 30.810 31.823 -0.057 0.000 0.672 105 V HN 0.205 nan 8.190 nan 0.000 0.457 106 P HA -0.188 nan 4.420 nan 0.000 0.215 106 P C 1.646 178.915 177.300 -0.053 0.000 1.157 106 P CA 1.369 64.439 63.100 -0.049 0.000 0.874 106 P CB -0.029 31.721 31.700 0.085 0.000 0.790 107 Q N -0.369 119.363 119.800 -0.112 0.000 2.077 107 Q HA -0.169 4.192 4.340 0.036 0.000 0.206 107 Q C 2.162 178.035 176.000 -0.211 0.000 0.989 107 Q CA 1.602 57.304 55.803 -0.169 0.000 0.853 107 Q CB -1.181 27.424 28.738 -0.223 0.000 0.907 107 Q HN 0.420 nan 8.270 nan 0.000 0.418 108 I N -3.072 117.387 120.570 -0.185 0.000 2.676 108 I HA -0.114 4.078 4.170 0.036 0.000 0.259 108 I C 1.423 177.430 176.117 -0.184 0.000 1.194 108 I CA 0.539 61.744 61.300 -0.158 0.000 1.473 108 I CB -0.230 37.658 38.000 -0.187 0.000 1.096 108 I HN 0.040 nan 8.210 nan 0.000 0.443 109 I N 1.385 121.784 120.570 -0.285 0.000 2.133 109 I HA -0.193 3.999 4.170 0.036 0.000 0.238 109 I C 2.327 178.205 176.117 -0.398 0.000 1.074 109 I CA 1.775 62.825 61.300 -0.417 0.000 1.342 109 I CB -1.486 36.132 38.000 -0.637 0.000 1.053 109 I HN 0.432 nan 8.210 nan 0.000 0.404 110 W N -0.010 121.137 121.300 -0.255 0.000 2.468 110 W HA -0.194 4.488 4.660 0.036 0.000 0.262 110 W C 2.376 178.842 176.519 -0.087 0.000 1.241 110 W CA 0.681 57.885 57.345 -0.235 0.000 1.232 110 W CB -0.648 28.589 29.460 -0.372 0.000 1.124 110 W HN 0.241 nan 8.180 nan 0.000 0.597 111 H N -1.176 117.874 119.070 -0.035 0.000 2.539 111 H HA 0.230 4.808 4.556 0.036 0.000 0.267 111 H C 1.694 177.031 175.328 0.015 0.000 0.982 111 H CA 1.123 57.251 56.048 0.132 0.000 1.146 111 H CB 0.138 29.967 29.762 0.111 0.000 1.382 111 H HN 0.051 nan 8.280 nan 0.000 0.577 112 G N -0.302 108.479 108.800 -0.032 0.000 2.425 112 G HA2 -0.194 3.788 3.960 0.036 0.000 0.177 112 G HA3 -0.194 3.788 3.960 0.036 0.000 0.177 112 G C -0.394 174.437 174.900 -0.115 0.000 0.999 112 G CA -0.104 44.945 45.100 -0.085 0.000 0.723 112 G HN 0.252 nan 8.290 nan 0.000 0.491 113 L N 3.360 124.492 121.223 -0.151 0.000 2.369 113 L HA 0.593 4.955 4.340 0.036 0.000 0.279 113 L C -1.937 174.790 176.870 -0.239 0.000 1.108 113 L CA -1.920 52.800 54.840 -0.200 0.000 0.852 113 L CB 0.277 42.198 42.059 -0.229 0.000 1.169 113 L HN -0.104 nan 8.230 nan 0.000 0.452 114 P HA -0.074 nan 4.420 nan 0.000 0.265 114 P C 0.560 177.694 177.300 -0.277 0.000 1.187 114 P CA -0.181 62.820 63.100 -0.166 0.000 0.766 114 P CB 0.577 32.263 31.700 -0.023 0.000 0.820 115 L N 4.624 125.701 121.223 -0.242 0.000 2.079 115 L HA -0.203 4.159 4.340 0.036 0.000 0.210 115 L C 2.100 178.658 176.870 -0.519 0.000 1.081 115 L CA 1.913 56.498 54.840 -0.424 0.000 0.752 115 L CB -1.631 40.216 42.059 -0.353 0.000 0.896 115 L HN 0.493 nan 8.230 nan 0.000 0.433 116 Y N -1.271 118.864 120.300 -0.274 0.000 2.293 116 Y HA -0.146 4.426 4.550 0.036 0.000 0.291 116 Y C 2.233 178.089 175.900 -0.073 0.000 1.137 116 Y CA 1.361 59.404 58.100 -0.096 0.000 1.202 116 Y CB -1.119 37.347 38.460 0.010 0.000 0.990 116 Y HN 0.304 nan 8.280 nan 0.000 0.537 117 Q N 0.604 119.844 119.800 -0.933 0.000 2.230 117 Q HA -0.025 4.337 4.340 0.036 0.000 0.202 117 Q C 2.530 178.345 176.000 -0.307 0.000 0.963 117 Q CA 0.996 56.358 55.803 -0.734 0.000 0.866 117 Q CB -0.186 28.063 28.738 -0.816 0.000 0.931 117 Q HN 0.696 nan 8.270 nan 0.000 0.452 118 A N 0.344 122.973 122.820 -0.317 0.000 1.898 118 A HA -0.146 4.196 4.320 0.036 0.000 0.216 118 A C 1.596 179.235 177.584 0.092 0.000 1.181 118 A CA 1.015 52.952 52.037 -0.167 0.000 0.620 118 A CB -0.514 18.295 19.000 -0.317 0.000 0.819 118 A HN 0.267 nan 8.150 nan 0.000 0.442 119 F N 0.025 119.998 119.950 0.039 0.000 2.234 119 F HA -0.013 4.535 4.527 0.036 0.000 0.299 119 F C 2.033 177.876 175.800 0.072 0.000 1.087 119 F CA 0.409 58.447 58.000 0.064 0.000 1.340 119 F CB -0.893 38.129 39.000 0.038 0.000 1.031 119 F HN 0.088 nan 8.300 nan 0.000 0.500 120 L N -1.468 119.880 121.223 0.209 0.000 2.141 120 L HA -0.217 4.145 4.340 0.036 0.000 0.209 120 L C 2.466 179.436 176.870 0.166 0.000 1.094 120 L CA 0.998 55.916 54.840 0.131 0.000 0.763 120 L CB -0.696 41.368 42.059 0.008 0.000 0.908 120 L HN 0.114 nan 8.230 nan 0.000 0.437 121 F N 0.005 119.986 119.950 0.051 0.000 2.134 121 F HA -0.258 4.290 4.527 0.036 0.000 0.299 121 F C 2.762 178.649 175.800 0.145 0.000 1.097 121 F CA 1.725 59.770 58.000 0.075 0.000 1.264 121 F CB -0.360 38.667 39.000 0.046 0.000 1.001 121 F HN -0.022 nan 8.300 nan 0.000 0.479 122 S N 0.381 116.174 115.700 0.155 0.000 2.359 122 S HA -0.213 4.279 4.470 0.036 0.000 0.224 122 S C 2.240 176.851 174.600 0.018 0.000 1.035 122 S CA 1.606 59.870 58.200 0.107 0.000 1.018 122 S CB -0.365 63.008 63.200 0.289 0.000 0.876 122 S HN 0.526 nan 8.310 nan 0.000 0.448 123 R N 0.083 120.617 120.500 0.057 0.000 2.081 123 R HA 0.086 4.448 4.340 0.036 0.000 0.235 123 R C 1.198 177.504 176.300 0.011 0.000 1.131 123 R CA 0.835 56.960 56.100 0.042 0.000 0.960 123 R CB -0.395 29.947 30.300 0.071 0.000 0.856 123 R HN 0.550 nan 8.270 nan 0.000 0.436 124 G N 0.883 109.681 108.800 -0.004 0.000 2.953 124 G HA2 -0.170 3.812 3.960 0.036 0.000 0.203 124 G HA3 -0.170 3.812 3.960 0.036 0.000 0.203 124 G C -1.088 173.849 174.900 0.061 0.000 1.094 124 G CA -0.624 44.462 45.100 -0.023 0.000 1.016 124 G HN 0.383 nan 8.290 nan 0.000 0.535 125 H N 0.805 119.870 119.070 -0.007 0.000 2.667 125 H HA 0.440 5.017 4.556 0.036 0.000 0.353 125 H C 1.494 176.813 175.328 -0.015 0.000 1.072 125 H CA -0.400 55.631 56.048 -0.028 0.000 1.214 125 H CB 0.986 30.706 29.762 -0.071 0.000 1.600 125 H HN 0.355 nan 8.280 nan 0.000 0.527 126 F N 3.134 123.108 119.950 0.039 0.000 2.202 126 F HA -0.172 4.376 4.527 0.036 0.000 0.301 126 F C 2.026 177.972 175.800 0.244 0.000 1.082 126 F CA 1.635 59.700 58.000 0.109 0.000 1.313 126 F CB -0.737 38.276 39.000 0.022 0.000 1.024 126 F HN 0.573 nan 8.300 nan 0.000 0.495 127 H N 0.597 119.515 119.070 -0.253 0.000 2.456 127 H HA 0.055 4.633 4.556 0.036 0.000 0.296 127 H C 2.360 177.661 175.328 -0.045 0.000 1.079 127 H CA 1.133 57.108 56.048 -0.123 0.000 1.322 127 H CB -0.716 28.889 29.762 -0.261 0.000 1.388 127 H HN 0.379 nan 8.280 nan 0.000 0.538 128 G N -0.220 108.521 108.800 -0.099 0.000 2.432 128 G HA2 -0.268 3.714 3.960 0.036 0.000 0.219 128 G HA3 -0.268 3.714 3.960 0.036 0.000 0.219 128 G C 1.380 176.210 174.900 -0.117 0.000 1.135 128 G CA 0.804 45.811 45.100 -0.154 0.000 0.767 128 G HN 0.395 nan 8.290 nan 0.000 0.550 129 N N 0.301 119.006 118.700 0.007 0.000 2.336 129 N HA 0.049 4.811 4.740 0.036 0.000 0.189 129 N C 0.923 176.427 175.510 -0.011 0.000 1.113 129 N CA 0.076 53.141 53.050 0.025 0.000 0.858 129 N CB 0.240 38.799 38.487 0.120 0.000 0.970 129 N HN 0.390 nan 8.380 nan 0.000 0.471 130 Q N 1.005 120.773 119.800 -0.054 0.000 3.004 130 Q HA 0.178 4.540 4.340 0.036 0.000 0.256 130 Q C -0.226 175.718 176.000 -0.092 0.000 1.387 130 Q CA -0.102 55.691 55.803 -0.017 0.000 0.962 130 Q CB -0.186 28.606 28.738 0.090 0.000 1.676 130 Q HN 0.318 nan 8.270 nan 0.000 0.568 131 I N 2.646 123.171 120.570 -0.075 0.000 2.775 131 I HA -0.040 4.152 4.170 0.036 0.000 0.290 131 I C -1.770 174.317 176.117 -0.049 0.000 1.203 131 I CA -1.533 59.713 61.300 -0.090 0.000 1.433 131 I CB -0.107 37.844 38.000 -0.082 0.000 1.354 131 I HN 0.186 nan 8.210 nan 0.000 0.579 132 P HA 0.042 nan 4.420 nan 0.000 0.267 132 P C -0.649 176.645 177.300 -0.011 0.000 1.200 132 P CA -0.154 62.935 63.100 -0.018 0.000 0.772 132 P CB 0.382 32.068 31.700 -0.025 0.000 0.855 133 E N 0.808 121.013 120.200 0.009 0.000 2.384 133 E HA 0.265 4.636 4.350 0.036 0.000 0.266 133 E C 1.215 177.817 176.600 0.002 0.000 1.012 133 E CA 0.802 57.211 56.400 0.013 0.000 0.901 133 E CB -0.069 29.645 29.700 0.023 0.000 0.967 133 E HN 0.763 nan 8.360 nan 0.000 0.435 134 G N 1.852 110.656 108.800 0.006 0.000 2.241 134 G HA2 -0.282 3.700 3.960 0.036 0.000 0.244 134 G HA3 -0.282 3.700 3.960 0.036 0.000 0.244 134 G C 0.264 175.148 174.900 -0.027 0.000 0.998 134 G CA 0.021 45.119 45.100 -0.003 0.000 0.621 134 G HN 0.443 nan 8.290 nan 0.000 0.519 135 V N 2.453 122.341 119.914 -0.042 0.000 2.408 135 V HA 0.344 4.485 4.120 0.036 0.000 0.267 135 V C -0.037 176.001 176.094 -0.093 0.000 1.047 135 V CA -0.655 61.602 62.300 -0.070 0.000 0.937 135 V CB 1.324 33.100 31.823 -0.077 0.000 0.999 135 V HN 0.339 nan 8.190 nan 0.000 0.472 136 N N 5.128 123.773 118.700 -0.091 0.000 3.034 136 N HA 0.356 5.118 4.740 0.036 0.000 0.265 136 N C -0.435 174.585 175.510 -0.816 0.000 1.166 136 N CA 0.099 52.931 53.050 -0.363 0.000 1.081 136 N CB 1.267 39.686 38.487 -0.112 0.000 1.378 136 N HN 0.640 nan 8.380 nan 0.000 0.520 137 V N -1.450 117.991 119.914 -0.790 0.000 3.206 137 V HA 0.635 4.777 4.120 0.036 0.000 0.305 137 V C -0.874 174.981 176.094 -0.399 0.000 1.257 137 V CA -1.045 60.852 62.300 -0.671 0.000 1.057 137 V CB 2.107 33.753 31.823 -0.294 0.000 1.075 137 V HN 0.102 nan 8.190 nan 0.000 0.443 138 L N 2.091 123.215 121.223 -0.165 0.000 2.319 138 L HA 0.690 5.051 4.340 0.036 0.000 0.267 138 L C -2.290 174.537 176.870 -0.072 0.000 1.011 138 L CA -2.090 52.747 54.840 -0.006 0.000 0.818 138 L CB 2.812 44.949 42.059 0.129 0.000 1.316 138 L HN 0.568 nan 8.230 nan 0.000 0.432 139 P HA 0.141 nan 4.420 nan 0.000 0.270 139 P C -2.641 174.572 177.300 -0.146 0.000 1.223 139 P CA -1.376 61.637 63.100 -0.145 0.000 0.785 139 P CB -0.531 31.148 31.700 -0.035 0.000 0.923 140 P HA 0.014 nan 4.420 nan 0.000 0.262 140 P C -0.183 177.144 177.300 0.046 0.000 1.182 140 P CA 0.533 63.528 63.100 -0.176 0.000 0.761 140 P CB 0.070 31.560 31.700 -0.350 0.000 0.795 141 Q N 3.138 122.987 119.800 0.081 0.000 2.295 141 Q HA 0.188 4.550 4.340 0.036 0.000 0.259 141 Q C 0.379 176.501 176.000 0.203 0.000 0.976 141 Q CA 0.169 56.049 55.803 0.128 0.000 0.923 141 Q CB 0.379 29.188 28.738 0.118 0.000 1.185 141 Q HN 0.335 nan 8.270 nan 0.000 0.410 142 I N 4.281 124.952 120.570 0.168 0.000 2.716 142 I HA 0.116 4.307 4.170 0.036 0.000 0.259 142 I C -0.026 176.172 176.117 0.135 0.000 1.172 142 I CA 0.329 61.717 61.300 0.146 0.000 1.478 142 I CB 0.418 38.413 38.000 -0.009 0.000 1.104 142 I HN 0.633 nan 8.210 nan 0.000 0.439 143 I N 3.115 123.751 120.570 0.111 0.000 2.294 143 I HA 0.118 4.309 4.170 0.036 0.000 0.295 143 I C 0.214 176.404 176.117 0.123 0.000 1.098 143 I CA -0.359 60.996 61.300 0.091 0.000 1.277 143 I CB -0.358 37.677 38.000 0.059 0.000 1.434 143 I HN -0.016 nan 8.210 nan 0.000 0.498 144 I N 6.444 127.097 120.570 0.138 0.000 2.845 144 I HA 0.038 4.230 4.170 0.036 0.000 0.290 144 I C 1.444 177.611 176.117 0.084 0.000 1.202 144 I CA 0.892 62.272 61.300 0.134 0.000 1.406 144 I CB -0.133 37.944 38.000 0.127 0.000 1.383 144 I HN 0.908 nan 8.210 nan 0.000 0.549 145 G N 4.370 113.228 108.800 0.096 0.000 2.284 145 G HA2 -0.298 3.683 3.960 0.036 0.000 0.216 145 G HA3 -0.298 3.683 3.960 0.036 0.000 0.216 145 G C 1.109 176.101 174.900 0.154 0.000 1.009 145 G CA 0.345 45.502 45.100 0.094 0.000 0.625 145 G HN 0.746 nan 8.290 nan 0.000 0.501 146 A N 1.073 123.968 122.820 0.125 0.000 1.908 146 A HA -0.076 4.266 4.320 0.036 0.000 0.218 146 A C 2.317 179.983 177.584 0.137 0.000 1.181 146 A CA 2.724 54.823 52.037 0.103 0.000 0.627 146 A CB -0.517 18.529 19.000 0.078 0.000 0.818 146 A HN 1.073 nan 8.150 nan 0.000 0.445 147 Q N -1.504 118.410 119.800 0.190 0.000 2.226 147 Q HA -0.219 4.143 4.340 0.036 0.000 0.204 147 Q C 1.754 177.895 176.000 0.235 0.000 0.975 147 Q CA 1.811 57.730 55.803 0.194 0.000 0.866 147 Q CB -0.749 28.113 28.738 0.207 0.000 0.915 147 Q HN 0.656 nan 8.270 nan 0.000 0.440 148 Y N 2.212 122.589 120.300 0.129 0.000 2.163 148 Y HA -0.093 4.477 4.550 0.035 0.000 0.288 148 Y C 2.526 178.505 175.900 0.131 0.000 1.136 148 Y CA 1.458 59.675 58.100 0.194 0.000 1.147 148 Y CB -0.317 38.231 38.460 0.148 0.000 0.987 148 Y HN 0.266 nan 8.280 nan 0.000 0.509 149 I N -2.287 118.376 120.570 0.156 0.000 2.546 149 I HA -0.173 4.018 4.170 0.036 0.000 0.255 149 I C 1.770 177.864 176.117 -0.038 0.000 1.163 149 I CA 1.189 62.482 61.300 -0.011 0.000 1.457 149 I CB -0.604 37.324 38.000 -0.121 0.000 1.092 149 I HN 0.176 nan 8.210 nan 0.000 0.434 150 Q N 1.866 121.663 119.800 -0.005 0.000 2.083 150 Q HA -0.028 4.333 4.340 0.036 0.000 0.198 150 Q C 2.612 178.563 176.000 -0.081 0.000 0.969 150 Q CA 1.544 57.319 55.803 -0.046 0.000 0.838 150 Q CB -0.232 28.495 28.738 -0.018 0.000 0.900 150 Q HN 0.685 nan 8.270 nan 0.000 0.436 151 A N 1.362 124.146 122.820 -0.059 0.000 1.940 151 A HA -0.186 4.156 4.320 0.036 0.000 0.219 151 A C 2.301 179.798 177.584 -0.145 0.000 1.176 151 A CA 1.696 53.644 52.037 -0.148 0.000 0.631 151 A CB -0.774 18.074 19.000 -0.252 0.000 0.814 151 A HN 0.402 nan 8.150 nan 0.000 0.446 152 A N -0.626 122.183 122.820 -0.020 0.000 1.933 152 A HA 0.136 4.477 4.320 0.036 0.000 0.218 152 A C 2.377 179.929 177.584 -0.054 0.000 1.175 152 A CA 1.892 53.953 52.037 0.041 0.000 0.628 152 A CB -1.251 17.844 19.000 0.157 0.000 0.814 152 A HN 0.710 nan 8.150 nan 0.000 0.444 153 G N -0.723 108.017 108.800 -0.101 0.000 2.394 153 G HA2 -0.042 3.939 3.960 0.036 0.000 0.215 153 G HA3 -0.042 3.939 3.960 0.036 0.000 0.215 153 G C 1.495 176.281 174.900 -0.190 0.000 1.165 153 G CA 1.103 46.113 45.100 -0.151 0.000 0.784 153 G HN 0.291 nan 8.290 nan 0.000 0.535 154 V N 1.634 121.409 119.914 -0.231 0.000 2.295 154 V HA -0.141 4.001 4.120 0.036 0.000 0.246 154 V C 3.341 179.293 176.094 -0.238 0.000 1.049 154 V CA 2.044 64.152 62.300 -0.321 0.000 1.024 154 V CB -0.849 30.678 31.823 -0.493 0.000 0.648 154 V HN 0.460 nan 8.190 nan 0.000 0.447 155 A N -0.262 122.442 122.820 -0.194 0.000 1.908 155 A HA -0.217 4.124 4.320 0.036 0.000 0.218 155 A C 2.166 179.679 177.584 -0.117 0.000 1.181 155 A CA 2.150 54.098 52.037 -0.147 0.000 0.627 155 A CB -0.598 18.317 19.000 -0.143 0.000 0.818 155 A HN 0.454 nan 8.150 nan 0.000 0.445 156 L N 0.097 121.242 121.223 -0.131 0.000 2.083 156 L HA -0.012 4.350 4.340 0.036 0.000 0.209 156 L C 2.387 179.177 176.870 -0.134 0.000 1.083 156 L CA 2.232 56.985 54.840 -0.145 0.000 0.752 156 L CB -1.084 40.824 42.059 -0.251 0.000 0.899 156 L HN 0.303 nan 8.230 nan 0.000 0.433 157 G N -0.465 108.246 108.800 -0.147 0.000 2.421 157 G HA2 -0.245 3.736 3.960 0.036 0.000 0.216 157 G HA3 -0.245 3.736 3.960 0.036 0.000 0.216 157 G C 1.614 176.456 174.900 -0.098 0.000 1.171 157 G CA 1.092 46.115 45.100 -0.128 0.000 0.775 157 G HN 0.429 nan 8.290 nan 0.000 0.543 158 L N 0.250 121.413 121.223 -0.100 0.000 2.012 158 L HA -0.092 4.270 4.340 0.036 0.000 0.210 158 L C 2.834 179.673 176.870 -0.052 0.000 1.073 158 L CA 1.747 56.547 54.840 -0.067 0.000 0.748 158 L CB -0.352 41.669 42.059 -0.064 0.000 0.891 158 L HN 0.238 nan 8.230 nan 0.000 0.431 159 K N 0.298 120.665 120.400 -0.056 0.000 2.032 159 K HA -0.208 4.134 4.320 0.036 0.000 0.209 159 K C 2.175 178.754 176.600 -0.035 0.000 1.048 159 K CA 1.606 57.870 56.287 -0.039 0.000 0.927 159 K CB -0.085 32.395 32.500 -0.032 0.000 0.712 159 K HN 0.208 nan 8.250 nan 0.000 0.441 160 M N 0.200 119.772 119.600 -0.047 0.000 2.213 160 M HA -0.120 4.382 4.480 0.036 0.000 0.263 160 M C 1.797 178.078 176.300 -0.032 0.000 1.062 160 M CA 1.497 56.773 55.300 -0.041 0.000 1.105 160 M CB -0.009 32.557 32.600 -0.056 0.000 1.385 160 M HN 0.077 nan 8.290 nan 0.000 0.417 161 R N 0.078 120.557 120.500 -0.035 0.000 2.310 161 R HA 0.137 4.499 4.340 0.036 0.000 0.202 161 R C 0.915 177.204 176.300 -0.019 0.000 0.933 161 R CA 0.510 56.595 56.100 -0.026 0.000 1.054 161 R CB -0.045 30.240 30.300 -0.026 0.000 0.985 161 R HN 0.555 nan 8.270 nan 0.000 0.489 162 G N 2.355 111.143 108.800 -0.021 0.000 2.221 162 G HA2 -0.323 3.659 3.960 0.036 0.000 0.265 162 G HA3 -0.323 3.659 3.960 0.036 0.000 0.265 162 G C -0.329 174.561 174.900 -0.015 0.000 1.041 162 G CA 0.206 45.297 45.100 -0.016 0.000 0.807 162 G HN 0.278 nan 8.290 nan 0.000 0.502 163 K N -0.284 120.105 120.400 -0.017 0.000 2.201 163 K HA 0.383 4.725 4.320 0.036 0.000 0.278 163 K C 0.276 176.866 176.600 -0.016 0.000 1.027 163 K CA -0.762 55.517 56.287 -0.013 0.000 0.909 163 K CB 0.864 33.359 32.500 -0.009 0.000 1.062 163 K HN -0.060 nan 8.250 nan 0.000 0.465 164 K N 2.384 122.775 120.400 -0.015 0.000 2.449 164 K HA 0.157 4.499 4.320 0.036 0.000 0.237 164 K C -0.752 175.836 176.600 -0.019 0.000 1.265 164 K CA -0.046 56.229 56.287 -0.019 0.000 1.193 164 K CB 0.090 32.579 32.500 -0.018 0.000 1.515 164 K HN 0.632 nan 8.250 nan 0.000 0.259 165 A N -0.067 122.740 122.820 -0.021 0.000 2.594 165 A HA 0.753 5.094 4.320 0.036 0.000 0.291 165 A C -1.027 176.536 177.584 -0.036 0.000 1.105 165 A CA -0.748 51.279 52.037 -0.018 0.000 0.694 165 A CB 1.287 20.292 19.000 0.009 0.000 1.291 165 A HN 0.227 nan 8.150 nan 0.000 0.410 166 V N -2.314 117.574 119.914 -0.043 0.000 3.001 166 V HA 0.972 5.114 4.120 0.036 0.000 0.314 166 V C 0.050 176.098 176.094 -0.077 0.000 1.099 166 V CA -0.416 61.835 62.300 -0.081 0.000 0.989 166 V CB 1.424 33.178 31.823 -0.114 0.000 1.040 166 V HN 2.091 nan 8.190 nan 0.000 0.434 167 A N 3.602 126.339 122.820 -0.139 0.000 2.292 167 A HA 0.859 5.201 4.320 0.036 0.000 0.319 167 A C -0.596 176.827 177.584 -0.268 0.000 1.206 167 A CA -0.594 51.356 52.037 -0.144 0.000 0.835 167 A CB 0.653 19.533 19.000 -0.200 0.000 1.164 167 A HN 1.326 nan 8.150 nan 0.000 0.505 168 I N 1.922 122.357 120.570 -0.224 0.000 2.545 168 I HA 0.678 4.869 4.170 0.036 0.000 0.292 168 I C -0.385 175.534 176.117 -0.329 0.000 1.040 168 I CA -0.055 61.032 61.300 -0.355 0.000 1.068 168 I CB 2.261 40.077 38.000 -0.308 0.000 1.251 168 I HN 0.669 nan 8.210 nan 0.000 0.424 169 T N 4.843 119.105 114.554 -0.487 0.000 2.883 169 T HA 0.644 5.015 4.350 0.036 0.000 0.296 169 T C -1.803 172.699 174.700 -0.330 0.000 1.117 169 T CA -0.249 61.681 62.100 -0.284 0.000 1.006 169 T CB 1.151 69.862 68.868 -0.262 0.000 1.191 169 T HN 0.430 nan 8.240 nan 0.000 0.508 170 Y N 0.486 120.835 120.300 0.083 0.000 2.477 170 Y HA 0.679 5.251 4.550 0.037 0.000 0.347 170 Y C 0.470 176.505 175.900 0.225 0.000 0.981 170 Y CA -0.669 57.521 58.100 0.150 0.000 1.033 170 Y CB 2.659 41.141 38.460 0.037 0.000 1.245 170 Y HN 0.692 nan 8.280 nan 0.000 0.455 171 T N 0.544 115.334 114.554 0.395 0.000 2.816 171 T HA 0.716 5.088 4.350 0.036 0.000 0.299 171 T C -0.163 174.582 174.700 0.076 0.000 1.230 171 T CA -0.304 61.904 62.100 0.181 0.000 1.007 171 T CB 1.326 70.249 68.868 0.091 0.000 1.289 171 T HN 0.897 nan 8.240 nan 0.000 0.508 172 G N 0.280 109.072 108.800 -0.014 0.000 2.532 172 G HA2 0.367 4.348 3.960 0.036 0.000 0.291 172 G HA3 0.367 4.348 3.960 0.036 0.000 0.291 172 G C 0.806 175.646 174.900 -0.101 0.000 1.349 172 G CA 0.065 45.145 45.100 -0.032 0.000 1.038 172 G HN 0.817 nan 8.290 nan 0.000 0.518 173 D N -0.459 119.881 120.400 -0.100 0.000 2.123 173 D HA -0.125 4.537 4.640 0.036 0.000 0.196 173 D C 2.246 178.433 176.300 -0.188 0.000 0.992 173 D CA 1.430 55.340 54.000 -0.151 0.000 0.833 173 D CB -0.889 39.831 40.800 -0.132 0.000 0.954 173 D HN 0.474 nan 8.370 nan 0.000 0.455 174 G N 0.975 109.695 108.800 -0.133 0.000 2.418 174 G HA2 -0.187 3.795 3.960 0.036 0.000 0.217 174 G HA3 -0.187 3.795 3.960 0.036 0.000 0.217 174 G C 1.801 176.597 174.900 -0.172 0.000 1.158 174 G CA 1.036 46.060 45.100 -0.128 0.000 0.771 174 G HN 0.471 nan 8.290 nan 0.000 0.545 175 G N 0.512 109.201 108.800 -0.185 0.000 2.470 175 G HA2 -0.147 3.834 3.960 0.036 0.000 0.220 175 G HA3 -0.147 3.834 3.960 0.036 0.000 0.220 175 G C 1.906 176.507 174.900 -0.497 0.000 1.121 175 G CA 1.935 46.891 45.100 -0.241 0.000 0.766 175 G HN 0.608 nan 8.290 nan 0.000 0.553 176 T N -1.991 112.124 114.554 -0.732 0.000 3.007 176 T HA 0.002 4.373 4.350 0.036 0.000 0.270 176 T C 2.257 176.586 174.700 -0.618 0.000 1.107 176 T CA 1.523 62.840 62.100 -1.306 0.000 1.118 176 T CB -0.124 68.138 68.868 -1.011 0.000 0.889 176 T HN 0.115 nan 8.240 nan 0.000 0.506 177 S N 0.702 116.206 115.700 -0.328 0.000 2.528 177 S HA 0.142 4.634 4.470 0.036 0.000 0.219 177 S C 0.926 175.481 174.600 -0.075 0.000 0.985 177 S CA -0.102 58.002 58.200 -0.160 0.000 0.914 177 S CB -0.086 63.035 63.200 -0.132 0.000 0.776 177 S HN 0.518 nan 8.310 nan 0.000 0.526 178 Q N 0.445 120.206 119.800 -0.066 0.000 2.394 178 Q HA 0.223 4.585 4.340 0.036 0.000 0.248 178 Q C 1.500 177.560 176.000 0.100 0.000 0.992 178 Q CA 0.135 55.945 55.803 0.012 0.000 0.888 178 Q CB 0.788 29.531 28.738 0.009 0.000 1.257 178 Q HN 0.348 nan 8.270 nan 0.000 0.462 179 G N 2.086 110.938 108.800 0.086 0.000 2.402 179 G HA2 -0.235 3.746 3.960 0.036 0.000 0.216 179 G HA3 -0.235 3.746 3.960 0.036 0.000 0.216 179 G C 0.755 175.744 174.900 0.147 0.000 1.162 179 G CA 0.441 45.618 45.100 0.129 0.000 0.777 179 G HN 0.540 nan 8.290 nan 0.000 0.539 180 D N -0.020 120.437 120.400 0.095 0.000 2.178 180 D HA -0.112 4.549 4.640 0.036 0.000 0.201 180 D C 1.887 178.236 176.300 0.082 0.000 0.980 180 D CA 0.448 54.487 54.000 0.065 0.000 0.842 180 D CB -0.299 40.536 40.800 0.060 0.000 0.948 180 D HN 0.348 nan 8.370 nan 0.000 0.472 181 F N 0.444 120.348 119.950 -0.076 0.000 2.102 181 F HA -0.267 4.281 4.527 0.035 0.000 0.298 181 F C 2.285 178.050 175.800 -0.059 0.000 1.105 181 F CA 1.167 59.034 58.000 -0.222 0.000 1.239 181 F CB -0.536 38.242 39.000 -0.370 0.000 0.991 181 F HN -0.034 nan 8.300 nan 0.000 0.474 182 Y N 1.319 121.538 120.300 -0.135 0.000 2.242 182 Y HA -0.093 4.477 4.550 0.033 0.000 0.291 182 Y C 2.227 178.035 175.900 -0.152 0.000 1.137 182 Y CA 2.048 60.023 58.100 -0.208 0.000 1.181 182 Y CB -0.682 37.777 38.460 -0.003 0.000 0.989 182 Y HN 0.246 nan 8.280 nan 0.000 0.527 183 E N -0.338 119.743 120.200 -0.200 0.000 2.150 183 E HA -0.114 4.258 4.350 0.036 0.000 0.193 183 E C 2.370 178.860 176.600 -0.184 0.000 0.985 183 E CA 0.774 57.053 56.400 -0.201 0.000 0.814 183 E CB -0.401 29.244 29.700 -0.092 0.000 0.752 183 E HN 0.656 nan 8.360 nan 0.000 0.466 184 G N 2.383 111.072 108.800 -0.185 0.000 2.453 184 G HA2 -0.263 3.718 3.960 0.036 0.000 0.215 184 G HA3 -0.263 3.718 3.960 0.036 0.000 0.215 184 G C 1.741 176.470 174.900 -0.286 0.000 1.201 184 G CA 1.067 46.102 45.100 -0.109 0.000 0.784 184 G HN 0.361 nan 8.290 nan 0.000 0.545 185 I N -0.745 119.396 120.570 -0.715 0.000 2.394 185 I HA -0.080 4.112 4.170 0.036 0.000 0.251 185 I C 2.272 178.154 176.117 -0.392 0.000 1.136 185 I CA 2.032 62.801 61.300 -0.885 0.000 1.425 185 I CB -0.399 37.010 38.000 -0.985 0.000 1.079 185 I HN 0.087 nan 8.210 nan 0.000 0.425 186 N N 1.414 119.879 118.700 -0.393 0.000 2.106 186 N HA -0.159 4.603 4.740 0.036 0.000 0.188 186 N C 1.659 177.120 175.510 -0.083 0.000 1.029 186 N CA 1.663 54.535 53.050 -0.296 0.000 0.848 186 N CB -0.427 37.741 38.487 -0.533 0.000 1.007 186 N HN 0.344 nan 8.380 nan 0.000 0.423 187 F N 0.964 120.828 119.950 -0.143 0.000 2.126 187 F HA -0.021 4.529 4.527 0.037 0.000 0.299 187 F C 2.391 178.304 175.800 0.189 0.000 1.096 187 F CA 1.293 59.332 58.000 0.064 0.000 1.255 187 F CB -0.889 38.185 39.000 0.124 0.000 0.997 187 F HN 0.119 nan 8.300 nan 0.000 0.479 188 A N -0.158 122.843 122.820 0.303 0.000 1.930 188 A HA -0.031 4.310 4.320 0.036 0.000 0.217 188 A C 2.552 180.232 177.584 0.161 0.000 1.175 188 A CA 1.701 53.899 52.037 0.268 0.000 0.627 188 A CB -1.539 17.683 19.000 0.369 0.000 0.815 188 A HN 0.409 nan 8.150 nan 0.000 0.443 189 G N -0.544 108.293 108.800 0.062 0.000 2.404 189 G HA2 0.061 4.043 3.960 0.036 0.000 0.215 189 G HA3 0.061 4.043 3.960 0.036 0.000 0.215 189 G C 1.754 176.616 174.900 -0.063 0.000 1.174 189 G CA 1.248 46.344 45.100 -0.006 0.000 0.780 189 G HN 0.765 nan 8.290 nan 0.000 0.537 190 A N 0.188 122.915 122.820 -0.155 0.000 1.940 190 A HA 0.127 4.469 4.320 0.036 0.000 0.219 190 A C 1.921 179.256 177.584 -0.414 0.000 1.176 190 A CA 1.181 53.006 52.037 -0.352 0.000 0.631 190 A CB -0.433 18.211 19.000 -0.593 0.000 0.814 190 A HN 0.326 nan 8.150 nan 0.000 0.446 191 F N -1.331 118.577 119.950 -0.070 0.000 2.727 191 F HA 0.264 4.815 4.527 0.040 0.000 0.302 191 F C 0.970 176.752 175.800 -0.029 0.000 1.097 191 F CA 0.344 58.317 58.000 -0.045 0.000 1.330 191 F CB 0.010 38.997 39.000 -0.021 0.000 1.084 191 F HN 0.183 nan 8.300 nan 0.000 0.578 192 K N 0.983 121.443 120.400 0.100 0.000 3.156 192 K HA -0.213 4.128 4.320 0.036 0.000 0.266 192 K C -0.248 176.395 176.600 0.071 0.000 0.966 192 K CA 0.204 56.527 56.287 0.060 0.000 0.719 192 K CB -1.084 31.433 32.500 0.028 0.000 1.333 192 K HN 0.276 nan 8.250 nan 0.000 0.468 193 A N 1.752 124.630 122.820 0.097 0.000 2.327 193 A HA 0.438 4.779 4.320 0.036 0.000 0.283 193 A C -2.132 175.452 177.584 -0.000 0.000 1.127 193 A CA -1.274 50.793 52.037 0.050 0.000 0.810 193 A CB 0.380 19.416 19.000 0.060 0.000 1.066 193 A HN 0.223 nan 8.150 nan 0.000 0.492 194 P HA 0.259 nan 4.420 nan 0.000 0.252 194 P C -0.553 176.662 177.300 -0.142 0.000 1.694 194 P CA 0.636 63.692 63.100 -0.074 0.000 1.163 194 P CB -0.064 31.596 31.700 -0.067 0.000 1.934 195 A N 4.096 126.803 122.820 -0.189 0.000 2.371 195 A HA 0.688 5.030 4.320 0.036 0.000 0.311 195 A C -0.377 176.907 177.584 -0.501 0.000 1.068 195 A CA -0.879 50.903 52.037 -0.426 0.000 0.744 195 A CB 1.179 19.808 19.000 -0.619 0.000 1.239 195 A HN 0.323 nan 8.150 nan 0.000 0.435 196 I N 2.212 122.439 120.570 -0.572 0.000 2.330 196 I HA 0.310 4.502 4.170 0.036 0.000 0.289 196 I C -1.309 174.438 176.117 -0.617 0.000 1.001 196 I CA -0.160 60.878 61.300 -0.436 0.000 1.193 196 I CB 0.956 38.779 38.000 -0.296 0.000 1.345 196 I HN 0.520 nan 8.210 nan 0.000 0.461 197 F N 6.095 125.904 119.950 -0.235 0.000 2.361 197 F HA 0.390 4.940 4.527 0.038 0.000 0.364 197 F C 0.155 175.895 175.800 -0.100 0.000 1.120 197 F CA -0.730 57.105 58.000 -0.275 0.000 1.102 197 F CB 1.261 40.129 39.000 -0.220 0.000 1.183 197 F HN 0.052 nan 8.300 nan 0.000 0.476 198 V N 4.824 124.731 119.914 -0.012 0.000 2.394 198 V HA 0.414 4.556 4.120 0.036 0.000 0.282 198 V C -0.282 175.966 176.094 0.256 0.000 1.031 198 V CA -0.810 61.516 62.300 0.043 0.000 0.881 198 V CB 1.710 33.404 31.823 -0.213 0.000 0.982 198 V HN 0.426 nan 8.190 nan 0.000 0.451 199 V N 5.695 125.756 119.914 0.246 0.000 2.334 199 V HA 0.336 4.477 4.120 0.036 0.000 0.281 199 V C -0.066 176.109 176.094 0.134 0.000 1.016 199 V CA -0.556 61.864 62.300 0.201 0.000 0.832 199 V CB 1.476 33.390 31.823 0.152 0.000 0.999 199 V HN 0.934 nan 8.190 nan 0.000 0.439 200 Q N 3.683 123.554 119.800 0.118 0.000 2.421 200 Q HA 0.300 4.662 4.340 0.036 0.000 0.242 200 Q C -0.182 175.826 176.000 0.014 0.000 1.024 200 Q CA -0.368 55.483 55.803 0.079 0.000 0.891 200 Q CB 0.798 29.583 28.738 0.079 0.000 1.222 200 Q HN 0.583 nan 8.270 nan 0.000 0.483 201 N N 3.040 121.745 118.700 0.008 0.000 2.602 201 N HA -0.003 4.758 4.740 0.036 0.000 0.238 201 N C -0.227 175.238 175.510 -0.074 0.000 1.084 201 N CA -0.324 52.705 53.050 -0.035 0.000 0.952 201 N CB 0.342 38.819 38.487 -0.016 0.000 1.244 201 N HN 0.473 nan 8.380 nan 0.000 0.512 202 N N 2.728 121.357 118.700 -0.119 0.000 2.313 202 N HA 0.050 4.812 4.740 0.036 0.000 0.207 202 N C 0.030 175.393 175.510 -0.244 0.000 1.141 202 N CA -0.170 52.748 53.050 -0.220 0.000 0.830 202 N CB 0.184 38.525 38.487 -0.245 0.000 1.008 202 N HN 0.311 nan 8.380 nan 0.000 0.481 203 R N -2.270 118.099 120.500 -0.218 0.000 3.749 203 R HA -0.174 4.188 4.340 0.036 0.000 0.476 203 R C -1.053 174.836 176.300 -0.685 0.000 0.814 203 R CA 0.976 56.851 56.100 -0.376 0.000 1.494 203 R CB -2.507 27.589 30.300 -0.340 0.000 2.164 203 R HN 0.404 nan 8.270 nan 0.000 0.473 204 F N -0.179 119.682 119.950 -0.148 0.000 2.578 204 F HA 0.672 5.221 4.527 0.037 0.000 0.311 204 F C 0.019 175.736 175.800 -0.138 0.000 1.094 204 F CA -0.580 57.335 58.000 -0.143 0.000 0.923 204 F CB 2.043 40.960 39.000 -0.139 0.000 1.230 204 F HN 0.032 nan 8.300 nan 0.000 0.450 205 A N 2.931 125.755 122.820 0.007 0.000 2.399 205 A HA 0.771 5.113 4.320 0.036 0.000 0.327 205 A C 0.486 177.943 177.584 -0.212 0.000 1.367 205 A CA 0.114 52.111 52.037 -0.067 0.000 0.842 205 A CB -0.134 18.816 19.000 -0.083 0.000 1.142 205 A HN 1.745 nan 8.150 nan 0.000 0.495 206 A N 1.635 124.218 122.820 -0.395 0.000 5.481 206 A HA -0.284 4.057 4.320 0.036 0.000 0.318 206 A C 2.199 179.383 177.584 -0.666 0.000 1.837 206 A CA 2.376 53.973 52.037 -0.734 0.000 0.717 206 A CB -1.982 16.542 19.000 -0.794 0.000 1.349 206 A HN 2.180 nan 8.150 nan 0.000 0.388 207 S N -0.998 114.208 115.700 -0.823 0.000 2.547 207 S HA 0.190 4.682 4.470 0.036 0.000 0.235 207 S C 0.716 175.044 174.600 -0.455 0.000 0.980 207 S CA 1.636 59.126 58.200 -1.183 0.000 0.941 207 S CB -0.811 61.968 63.200 -0.702 0.000 0.763 207 S HN 1.301 nan 8.310 nan 0.000 0.532 208 T N 5.542 119.977 114.554 -0.199 0.000 2.728 208 T HA 0.429 4.801 4.350 0.036 0.000 0.296 208 T C -2.649 172.064 174.700 0.021 0.000 0.940 208 T CA -1.437 60.635 62.100 -0.048 0.000 1.013 208 T CB 1.410 70.220 68.868 -0.097 0.000 0.912 208 T HN 0.273 nan 8.240 nan 0.000 0.484 209 P HA 0.075 nan 4.420 nan 0.000 0.272 209 P C 1.127 178.267 177.300 -0.266 0.000 1.223 209 P CA -0.378 62.535 63.100 -0.313 0.000 0.784 209 P CB 0.940 32.562 31.700 -0.130 0.000 0.923 210 V N 2.114 121.823 119.914 -0.341 0.000 2.913 210 V HA -0.205 3.937 4.120 0.036 0.000 0.260 210 V C 2.085 178.091 176.094 -0.146 0.000 1.098 210 V CA 2.061 64.230 62.300 -0.219 0.000 1.121 210 V CB -1.255 30.439 31.823 -0.215 0.000 0.714 210 V HN 0.650 nan 8.190 nan 0.000 0.487 211 E N -0.643 119.481 120.200 -0.127 0.000 2.208 211 E HA -0.226 4.146 4.350 0.036 0.000 0.193 211 E C 1.968 178.526 176.600 -0.070 0.000 0.988 211 E CA 0.945 57.297 56.400 -0.080 0.000 0.828 211 E CB -0.294 29.374 29.700 -0.055 0.000 0.763 211 E HN 0.533 nan 8.360 nan 0.000 0.478 212 K N 0.093 120.448 120.400 -0.074 0.000 2.418 212 K HA 0.010 4.352 4.320 0.036 0.000 0.195 212 K C 2.119 178.675 176.600 -0.074 0.000 1.035 212 K CA 0.392 56.642 56.287 -0.062 0.000 1.003 212 K CB 0.249 32.717 32.500 -0.052 0.000 0.793 212 K HN 0.105 nan 8.250 nan 0.000 0.494 213 Q N -0.375 119.370 119.800 -0.092 0.000 2.096 213 Q HA 0.000 4.362 4.340 0.036 0.000 0.197 213 Q C 0.945 176.887 176.000 -0.096 0.000 0.964 213 Q CA 1.004 56.746 55.803 -0.102 0.000 0.838 213 Q CB 0.551 29.213 28.738 -0.127 0.000 0.906 213 Q HN 0.129 nan 8.270 nan 0.000 0.444 214 T N -1.564 112.935 114.554 -0.091 0.000 2.802 214 T HA 0.308 4.680 4.350 0.036 0.000 0.311 214 T C -0.015 174.644 174.700 -0.068 0.000 1.405 214 T CA -0.210 61.840 62.100 -0.082 0.000 1.016 214 T CB 1.403 70.214 68.868 -0.095 0.000 1.352 214 T HN -0.093 nan 8.240 nan 0.000 0.498 215 V N 0.734 120.612 119.914 -0.060 0.000 3.621 215 V HA 0.714 4.855 4.120 0.036 0.000 0.285 215 V C 1.101 177.171 176.094 -0.041 0.000 1.346 215 V CA 0.399 62.671 62.300 -0.047 0.000 1.104 215 V CB -0.785 31.012 31.823 -0.044 0.000 0.913 215 V HN 0.992 nan 8.190 nan 0.000 0.432 216 A N 1.585 124.374 122.820 -0.051 0.000 2.524 216 A HA 0.226 4.568 4.320 0.036 0.000 0.250 216 A C 1.627 179.189 177.584 -0.037 0.000 1.078 216 A CA 0.234 52.243 52.037 -0.046 0.000 0.761 216 A CB 0.348 19.309 19.000 -0.064 0.000 1.012 216 A HN 0.330 nan 8.150 nan 0.000 0.500 217 K N 1.323 121.713 120.400 -0.016 0.000 2.063 217 K HA -0.125 4.217 4.320 0.036 0.000 0.208 217 K C 0.860 177.458 176.600 -0.003 0.000 1.048 217 K CA 2.135 58.423 56.287 0.003 0.000 0.928 217 K CB -0.265 32.254 32.500 0.031 0.000 0.713 217 K HN 0.948 nan 8.250 nan 0.000 0.442 218 T N -3.594 110.941 114.554 -0.032 0.000 2.907 218 T HA 0.437 4.809 4.350 0.036 0.000 0.290 218 T C 1.195 175.835 174.700 -0.101 0.000 1.066 218 T CA -0.913 61.157 62.100 -0.050 0.000 1.012 218 T CB 1.375 70.213 68.868 -0.049 0.000 1.184 218 T HN 0.003 nan 8.240 nan 0.000 0.522 219 L N 0.634 121.804 121.223 -0.088 0.000 2.408 219 L HA 0.294 4.656 4.340 0.036 0.000 0.215 219 L C 2.999 179.812 176.870 -0.096 0.000 1.081 219 L CA 0.598 55.383 54.840 -0.092 0.000 0.840 219 L CB -0.641 41.370 42.059 -0.080 0.000 1.002 219 L HN 0.910 nan 8.230 nan 0.000 0.468 220 A N 0.818 123.555 122.820 -0.140 0.000 2.015 220 A HA -0.220 4.121 4.320 0.036 0.000 0.219 220 A C 2.223 179.477 177.584 -0.551 0.000 1.163 220 A CA 1.446 53.370 52.037 -0.188 0.000 0.646 220 A CB -0.453 18.503 19.000 -0.072 0.000 0.806 220 A HN 0.621 nan 8.150 nan 0.000 0.448 221 Q N -0.195 119.101 119.800 -0.839 0.000 2.488 221 Q HA -0.050 4.312 4.340 0.036 0.000 0.211 221 Q C 1.270 177.056 176.000 -0.357 0.000 0.967 221 Q CA 1.280 56.441 55.803 -1.070 0.000 0.926 221 Q CB -0.329 27.976 28.738 -0.722 0.000 0.992 221 Q HN 0.592 nan 8.270 nan 0.000 0.506 222 K N 0.465 120.763 120.400 -0.170 0.000 2.442 222 K HA 0.003 4.345 4.320 0.036 0.000 0.198 222 K C 1.893 178.517 176.600 0.042 0.000 1.042 222 K CA 0.730 57.026 56.287 0.015 0.000 0.958 222 K CB 0.008 32.611 32.500 0.171 0.000 0.766 222 K HN 0.352 nan 8.250 nan 0.000 0.474 223 A N 0.862 123.676 122.820 -0.010 0.000 2.015 223 A HA -0.083 4.259 4.320 0.036 0.000 0.219 223 A C 2.214 179.832 177.584 0.057 0.000 1.163 223 A CA 0.938 52.987 52.037 0.019 0.000 0.646 223 A CB -0.385 18.651 19.000 0.060 0.000 0.806 223 A HN 0.061 nan 8.150 nan 0.000 0.448 224 V N 0.007 119.968 119.914 0.079 0.000 2.380 224 V HA -0.317 3.824 4.120 0.036 0.000 0.251 224 V C 3.013 179.159 176.094 0.086 0.000 1.063 224 V CA 1.925 64.294 62.300 0.114 0.000 1.055 224 V CB -1.201 30.706 31.823 0.140 0.000 0.657 224 V HN 0.618 nan 8.190 nan 0.000 0.455 225 A N -0.245 122.630 122.820 0.092 0.000 1.972 225 A HA -0.055 4.287 4.320 0.036 0.000 0.219 225 A C 2.248 179.936 177.584 0.173 0.000 1.169 225 A CA 1.986 54.111 52.037 0.146 0.000 0.635 225 A CB -0.489 18.627 19.000 0.193 0.000 0.810 225 A HN 0.615 nan 8.150 nan 0.000 0.446 226 A N -2.235 120.634 122.820 0.080 0.000 2.238 226 A HA 0.431 4.773 4.320 0.036 0.000 0.210 226 A C 1.784 179.357 177.584 -0.019 0.000 1.179 226 A CA 1.145 53.165 52.037 -0.028 0.000 0.827 226 A CB -0.692 18.220 19.000 -0.148 0.000 0.856 226 A HN 1.863 nan 8.150 nan 0.000 0.488 227 G N -0.096 108.716 108.800 0.020 0.000 2.143 227 G HA2 -0.245 3.736 3.960 0.036 0.000 0.248 227 G HA3 -0.245 3.736 3.960 0.036 0.000 0.248 227 G C 0.224 175.137 174.900 0.022 0.000 0.991 227 G CA 0.497 45.610 45.100 0.022 0.000 0.689 227 G HN 1.346 nan 8.290 nan 0.000 0.522 228 I N -2.490 118.097 120.570 0.028 0.000 2.707 228 I HA 0.793 4.984 4.170 0.036 0.000 0.309 228 I C -2.212 173.953 176.117 0.079 0.000 1.001 228 I CA -3.228 58.096 61.300 0.039 0.000 1.129 228 I CB 1.585 39.603 38.000 0.030 0.000 1.308 228 I HN -0.157 nan 8.210 nan 0.000 0.466 229 P HA 0.247 nan 4.420 nan 0.000 0.268 229 P C -0.404 176.992 177.300 0.160 0.000 1.208 229 P CA 0.006 63.169 63.100 0.105 0.000 0.777 229 P CB 0.595 32.326 31.700 0.051 0.000 0.875 230 G N 1.365 110.335 108.800 0.284 0.000 2.638 230 G HA2 0.724 4.705 3.960 0.036 0.000 0.302 230 G HA3 0.724 4.705 3.960 0.036 0.000 0.302 230 G C -1.452 173.667 174.900 0.364 0.000 1.365 230 G CA -0.603 44.690 45.100 0.321 0.000 0.987 230 G HN 0.379 nan 8.290 nan 0.000 0.495 231 I N 0.598 121.306 120.570 0.230 0.000 2.533 231 I HA 0.374 4.566 4.170 0.036 0.000 0.290 231 I C -0.494 175.734 176.117 0.186 0.000 1.056 231 I CA -0.720 60.690 61.300 0.183 0.000 1.057 231 I CB 2.653 40.678 38.000 0.042 0.000 1.240 231 I HN 0.349 nan 8.210 nan 0.000 0.423 232 Q N 5.726 125.659 119.800 0.222 0.000 2.307 232 Q HA 0.669 5.030 4.340 0.036 0.000 0.262 232 Q C -1.246 174.888 176.000 0.225 0.000 0.961 232 Q CA -0.654 55.268 55.803 0.197 0.000 0.882 232 Q CB 2.334 31.191 28.738 0.198 0.000 1.264 232 Q HN 0.650 nan 8.270 nan 0.000 0.446 233 V N 0.339 120.381 119.914 0.213 0.000 3.001 233 V HA 0.445 4.587 4.120 0.036 0.000 0.314 233 V C -0.551 175.657 176.094 0.190 0.000 1.099 233 V CA -1.145 61.309 62.300 0.257 0.000 0.989 233 V CB 1.922 33.920 31.823 0.292 0.000 1.040 233 V HN 0.749 nan 8.190 nan 0.000 0.434 234 D N 2.499 122.992 120.400 0.156 0.000 2.348 234 D HA 0.247 4.909 4.640 0.036 0.000 0.259 234 D C 1.322 177.702 176.300 0.134 0.000 1.296 234 D CA 0.807 54.882 54.000 0.124 0.000 0.931 234 D CB 1.078 41.913 40.800 0.057 0.000 1.067 234 D HN 0.936 nan 8.370 nan 0.000 0.503 235 G N 3.583 112.481 108.800 0.164 0.000 2.708 235 G HA2 -0.134 3.848 3.960 0.036 0.000 0.210 235 G HA3 -0.134 3.848 3.960 0.036 0.000 0.210 235 G C 1.091 176.071 174.900 0.134 0.000 1.141 235 G CA 0.163 45.351 45.100 0.146 0.000 0.788 235 G HN 0.473 nan 8.290 nan 0.000 0.531 236 M N 0.466 120.154 119.600 0.147 0.000 2.356 236 M HA 0.221 4.723 4.480 0.036 0.000 0.262 236 M C -0.442 175.898 176.300 0.066 0.000 1.097 236 M CA -0.119 55.261 55.300 0.132 0.000 0.991 236 M CB 0.428 33.144 32.600 0.193 0.000 1.450 236 M HN 0.021 nan 8.290 nan 0.000 0.495 237 D N 1.436 121.862 120.400 0.042 0.000 2.441 237 D HA 0.310 4.971 4.640 0.036 0.000 0.231 237 D C -2.093 174.189 176.300 -0.031 0.000 1.073 237 D CA -1.937 52.060 54.000 -0.005 0.000 0.850 237 D CB 2.343 43.132 40.800 -0.019 0.000 1.062 237 D HN -0.117 nan 8.370 nan 0.000 0.524 238 P HA -0.110 nan 4.420 nan 0.000 0.214 238 P C 1.765 179.012 177.300 -0.089 0.000 1.163 238 P CA 0.936 63.902 63.100 -0.223 0.000 0.883 238 P CB 0.326 31.625 31.700 -0.668 0.000 0.788 239 L N -1.122 120.055 121.223 -0.077 0.000 2.042 239 L HA -0.196 4.165 4.340 0.036 0.000 0.210 239 L C 2.530 179.479 176.870 0.132 0.000 1.076 239 L CA 1.765 56.618 54.840 0.021 0.000 0.749 239 L CB -1.357 40.665 42.059 -0.062 0.000 0.893 239 L HN -0.040 nan 8.230 nan 0.000 0.432 240 A N -0.107 122.752 122.820 0.065 0.000 1.877 240 A HA -0.142 4.200 4.320 0.036 0.000 0.216 240 A C 2.345 180.112 177.584 0.306 0.000 1.186 240 A CA 1.838 53.971 52.037 0.160 0.000 0.620 240 A CB -0.851 18.145 19.000 -0.006 0.000 0.822 240 A HN 0.185 nan 8.150 nan 0.000 0.443 241 V N -1.317 118.715 119.914 0.197 0.000 2.295 241 V HA -0.301 3.841 4.120 0.036 0.000 0.246 241 V C 2.357 178.563 176.094 0.186 0.000 1.049 241 V CA 2.183 64.592 62.300 0.182 0.000 1.024 241 V CB -1.145 30.760 31.823 0.136 0.000 0.648 241 V HN 0.705 nan 8.190 nan 0.000 0.447 242 Y N 1.471 121.822 120.300 0.086 0.000 2.097 242 Y HA -0.280 4.292 4.550 0.037 0.000 0.282 242 Y C 2.445 178.405 175.900 0.101 0.000 1.152 242 Y CA 1.988 60.143 58.100 0.093 0.000 1.136 242 Y CB -0.638 37.878 38.460 0.093 0.000 0.975 242 Y HN 0.140 nan 8.280 nan 0.000 0.498 243 A N 0.668 123.651 122.820 0.271 0.000 1.892 243 A HA -0.225 4.117 4.320 0.036 0.000 0.218 243 A C 2.420 180.012 177.584 0.015 0.000 1.188 243 A CA 2.356 54.506 52.037 0.188 0.000 0.631 243 A CB -1.647 17.588 19.000 0.391 0.000 0.822 243 A HN 0.682 nan 8.150 nan 0.000 0.447 244 A N -0.811 122.035 122.820 0.043 0.000 1.902 244 A HA 0.020 4.361 4.320 0.036 0.000 0.217 244 A C 2.235 179.758 177.584 -0.101 0.000 1.181 244 A CA 1.823 53.806 52.037 -0.090 0.000 0.623 244 A CB -0.866 18.119 19.000 -0.025 0.000 0.818 244 A HN 0.425 nan 8.150 nan 0.000 0.443 245 V N -0.096 119.759 119.914 -0.097 0.000 2.379 245 V HA -0.183 3.959 4.120 0.036 0.000 0.245 245 V C 2.524 178.495 176.094 -0.204 0.000 1.044 245 V CA 2.273 64.492 62.300 -0.135 0.000 1.036 245 V CB -0.572 31.185 31.823 -0.110 0.000 0.664 245 V HN 0.522 nan 8.190 nan 0.000 0.453 246 K N 1.041 121.253 120.400 -0.313 0.000 2.057 246 K HA -0.089 4.253 4.320 0.036 0.000 0.207 246 K C 2.116 178.608 176.600 -0.180 0.000 1.049 246 K CA 1.705 57.797 56.287 -0.325 0.000 0.931 246 K CB -0.787 31.423 32.500 -0.484 0.000 0.714 246 K HN 0.402 nan 8.250 nan 0.000 0.440 247 A N 0.433 123.165 122.820 -0.147 0.000 1.877 247 A HA -0.083 4.259 4.320 0.036 0.000 0.216 247 A C 2.369 179.892 177.584 -0.100 0.000 1.186 247 A CA 2.168 54.140 52.037 -0.108 0.000 0.620 247 A CB -1.162 17.769 19.000 -0.116 0.000 0.822 247 A HN 0.382 nan 8.150 nan 0.000 0.443 248 A N -0.500 122.254 122.820 -0.108 0.000 1.940 248 A HA -0.195 4.147 4.320 0.036 0.000 0.219 248 A C 2.258 179.784 177.584 -0.098 0.000 1.176 248 A CA 1.851 53.832 52.037 -0.093 0.000 0.631 248 A CB -0.498 18.447 19.000 -0.092 0.000 0.814 248 A HN 0.576 nan 8.150 nan 0.000 0.446 249 R N -0.295 120.136 120.500 -0.115 0.000 2.066 249 R HA -0.164 4.198 4.340 0.036 0.000 0.232 249 R C 2.270 178.519 176.300 -0.085 0.000 1.131 249 R CA 1.692 57.727 56.100 -0.109 0.000 0.955 249 R CB -0.339 29.886 30.300 -0.126 0.000 0.851 249 R HN 0.724 nan 8.270 nan 0.000 0.432 250 E N 0.469 120.620 120.200 -0.082 0.000 2.085 250 E HA -0.289 4.083 4.350 0.036 0.000 0.194 250 E C 2.136 178.706 176.600 -0.050 0.000 0.994 250 E CA 1.468 57.832 56.400 -0.060 0.000 0.801 250 E CB -0.111 29.556 29.700 -0.055 0.000 0.743 250 E HN 0.279 nan 8.360 nan 0.000 0.453 251 R N -0.003 120.465 120.500 -0.054 0.000 2.092 251 R HA -0.108 4.253 4.340 0.036 0.000 0.231 251 R C 2.203 178.479 176.300 -0.041 0.000 1.119 251 R CA 1.316 57.390 56.100 -0.043 0.000 0.970 251 R CB -0.270 30.003 30.300 -0.044 0.000 0.864 251 R HN 0.218 nan 8.270 nan 0.000 0.440 252 A N 1.291 124.080 122.820 -0.052 0.000 1.897 252 A HA -0.097 4.245 4.320 0.036 0.000 0.215 252 A C 2.053 179.610 177.584 -0.045 0.000 1.181 252 A CA 1.345 53.351 52.037 -0.052 0.000 0.620 252 A CB -0.463 18.492 19.000 -0.074 0.000 0.821 252 A HN 0.506 nan 8.150 nan 0.000 0.443 253 I N -1.916 118.626 120.570 -0.047 0.000 2.546 253 I HA -0.079 4.113 4.170 0.036 0.000 0.255 253 I C 0.987 177.086 176.117 -0.029 0.000 1.163 253 I CA 1.530 62.807 61.300 -0.038 0.000 1.457 253 I CB -0.732 37.245 38.000 -0.039 0.000 1.092 253 I HN 0.029 nan 8.210 nan 0.000 0.434 254 N N 1.765 120.448 118.700 -0.028 0.000 2.571 254 N HA 0.072 4.833 4.740 0.036 0.000 0.189 254 N C 1.466 176.965 175.510 -0.018 0.000 1.154 254 N CA 1.048 54.085 53.050 -0.022 0.000 0.907 254 N CB 0.010 38.484 38.487 -0.022 0.000 0.977 254 N HN 0.700 nan 8.380 nan 0.000 0.449 255 G N 0.892 109.680 108.800 -0.020 0.000 2.160 255 G HA2 -0.287 3.695 3.960 0.036 0.000 0.244 255 G HA3 -0.287 3.695 3.960 0.036 0.000 0.244 255 G C 0.491 175.384 174.900 -0.011 0.000 1.022 255 G CA 0.168 45.260 45.100 -0.014 0.000 0.741 255 G HN 0.466 nan 8.290 nan 0.000 0.508 256 E N -0.266 119.925 120.200 -0.014 0.000 2.479 256 E HA 0.425 4.797 4.350 0.036 0.000 0.193 256 E C 1.528 178.124 176.600 -0.006 0.000 1.049 256 E CA 0.371 56.764 56.400 -0.011 0.000 0.870 256 E CB 0.392 30.083 29.700 -0.015 0.000 0.944 256 E HN 1.523 nan 8.360 nan 0.000 0.492 257 G N 2.103 110.901 108.800 -0.004 0.000 2.549 257 G HA2 -0.166 3.816 3.960 0.036 0.000 0.404 257 G HA3 -0.166 3.816 3.960 0.036 0.000 0.404 257 G C -2.919 171.985 174.900 0.007 0.000 1.292 257 G CA -0.875 44.230 45.100 0.009 0.000 0.935 257 G HN -0.046 nan 8.290 nan 0.000 0.512 258 P HA 0.622 nan 4.420 nan 0.000 0.279 258 P C -0.546 176.799 177.300 0.075 0.000 1.276 258 P CA -0.030 63.107 63.100 0.062 0.000 0.801 258 P CB 1.595 33.420 31.700 0.208 0.000 1.127 259 T N 0.364 114.976 114.554 0.096 0.000 2.956 259 T HA 0.387 4.759 4.350 0.036 0.000 0.312 259 T C -1.024 173.770 174.700 0.157 0.000 1.151 259 T CA -0.328 61.826 62.100 0.090 0.000 1.024 259 T CB 1.036 69.916 68.868 0.021 0.000 1.140 259 T HN 0.238 nan 8.240 nan 0.000 0.473 260 L N 3.723 125.038 121.223 0.153 0.000 2.282 260 L HA 0.709 5.070 4.340 0.036 0.000 0.288 260 L C -1.248 175.706 176.870 0.141 0.000 1.033 260 L CA -0.471 54.478 54.840 0.181 0.000 0.807 260 L CB 0.433 42.579 42.059 0.144 0.000 1.209 260 L HN 0.637 nan 8.230 nan 0.000 0.423 261 I N 4.769 125.423 120.570 0.139 0.000 2.418 261 I HA 0.358 4.550 4.170 0.036 0.000 0.287 261 I C -0.440 175.757 176.117 0.133 0.000 1.008 261 I CA -0.528 60.839 61.300 0.112 0.000 1.104 261 I CB 1.834 39.874 38.000 0.067 0.000 1.264 261 I HN 0.612 nan 8.210 nan 0.000 0.438 262 E N 5.773 126.049 120.200 0.126 0.000 2.109 262 E HA 0.308 4.679 4.350 0.036 0.000 0.278 262 E C -0.666 176.009 176.600 0.125 0.000 0.954 262 E CA -0.511 55.959 56.400 0.115 0.000 0.779 262 E CB 1.246 30.995 29.700 0.083 0.000 1.093 262 E HN 0.636 nan 8.360 nan 0.000 0.401 263 T N 2.464 117.093 114.554 0.125 0.000 2.767 263 T HA 0.377 4.748 4.350 0.036 0.000 0.284 263 T C 0.184 174.959 174.700 0.125 0.000 0.973 263 T CA -0.822 61.359 62.100 0.134 0.000 0.996 263 T CB 0.539 69.489 68.868 0.137 0.000 0.927 263 T HN 0.390 nan 8.240 nan 0.000 0.456 264 L N 4.863 126.181 121.223 0.158 0.000 2.334 264 L HA 0.402 4.764 4.340 0.036 0.000 0.286 264 L C 0.769 177.792 176.870 0.255 0.000 1.108 264 L CA -0.837 54.123 54.840 0.200 0.000 0.875 264 L CB -0.625 41.583 42.059 0.249 0.000 1.246 264 L HN 0.951 nan 8.230 nan 0.000 0.439 265 C N 0.961 120.342 119.300 0.134 0.000 3.292 265 C HA 0.799 5.280 4.460 0.036 0.000 0.369 265 C C -0.584 174.314 174.990 -0.154 0.000 2.360 265 C CA -1.241 57.838 59.018 0.102 0.000 1.526 265 C CB 1.853 29.627 27.740 0.056 0.000 2.784 265 C HN 0.599 nan 8.230 nan 0.000 0.490 266 F N 0.780 120.504 119.950 -0.376 0.000 2.669 266 F HA 0.546 5.095 4.527 0.035 0.000 0.315 266 F C -0.744 174.751 175.800 -0.507 0.000 1.109 266 F CA -0.522 57.121 58.000 -0.594 0.000 1.028 266 F CB 1.192 39.605 39.000 -0.979 0.000 1.287 266 F HN 0.922 nan 8.300 nan 0.000 0.452 267 R N 3.895 123.950 120.500 -0.742 0.000 2.407 267 R HA 0.447 4.808 4.340 0.036 0.000 0.303 267 R C -0.926 175.127 176.300 -0.412 0.000 0.981 267 R CA -0.553 55.247 56.100 -0.500 0.000 0.905 267 R CB 1.014 31.125 30.300 -0.315 0.000 1.099 267 R HN 0.689 nan 8.270 nan 0.000 0.459 268 Y N 1.360 121.709 120.300 0.082 0.000 2.490 268 Y HA 0.204 4.776 4.550 0.036 0.000 0.285 268 Y C 1.614 177.550 175.900 0.060 0.000 1.117 268 Y CA 0.620 58.812 58.100 0.154 0.000 1.262 268 Y CB -0.094 38.471 38.460 0.176 0.000 1.043 268 Y HN 0.859 nan 8.280 nan 0.000 0.553 269 G N 0.773 109.655 108.800 0.137 0.000 2.525 269 G HA2 0.401 4.382 3.960 0.036 0.000 0.287 269 G HA3 0.401 4.382 3.960 0.036 0.000 0.287 269 G C -2.436 172.473 174.900 0.015 0.000 1.350 269 G CA -1.273 43.874 45.100 0.080 0.000 1.039 269 G HN -0.132 nan 8.290 nan 0.000 0.513 270 P HA 0.131 nan 4.420 nan 0.000 0.276 270 P C 0.155 177.469 177.300 0.023 0.000 1.261 270 P CA -0.214 62.903 63.100 0.029 0.000 0.800 270 P CB 1.258 32.977 31.700 0.033 0.000 1.066 271 H N 0.661 119.723 119.070 -0.013 0.000 2.289 271 H HA -0.098 4.480 4.556 0.036 0.000 0.296 271 H C 0.630 175.909 175.328 -0.081 0.000 1.091 271 H CA 2.545 58.570 56.048 -0.038 0.000 1.274 271 H CB -0.263 29.479 29.762 -0.033 0.000 1.364 271 H HN 0.562 nan 8.280 nan 0.000 0.490 272 T N -3.508 110.954 114.554 -0.153 0.000 2.838 272 T HA 0.343 4.714 4.350 0.036 0.000 0.292 272 T C 0.259 174.889 174.700 -0.116 0.000 1.113 272 T CA -0.973 60.963 62.100 -0.273 0.000 1.008 272 T CB 1.315 70.032 68.868 -0.251 0.000 1.259 272 T HN 0.077 nan 8.240 nan 0.000 0.520 273 M N 1.684 121.209 119.600 -0.124 0.000 2.723 273 M HA 0.368 4.870 4.480 0.036 0.000 0.270 273 M C 0.460 176.756 176.300 -0.007 0.000 1.282 273 M CA -0.092 55.193 55.300 -0.024 0.000 0.995 273 M CB -0.807 31.811 32.600 0.031 0.000 1.430 273 M HN 0.748 nan 8.290 nan 0.000 0.477 274 S N -0.507 115.194 115.700 0.003 0.000 2.496 274 S HA 0.546 5.038 4.470 0.036 0.000 0.221 274 S C 0.887 175.508 174.600 0.035 0.000 1.260 274 S CA 0.468 58.683 58.200 0.024 0.000 1.181 274 S CB 0.184 63.409 63.200 0.041 0.000 1.136 274 S HN 0.827 nan 8.310 nan 0.000 0.467 275 G N 4.059 112.877 108.800 0.029 0.000 2.498 275 G HA2 -0.265 3.717 3.960 0.036 0.000 0.229 275 G HA3 -0.265 3.717 3.960 0.036 0.000 0.229 275 G C 0.006 174.932 174.900 0.043 0.000 1.156 275 G CA 0.311 45.430 45.100 0.032 0.000 0.680 275 G HN 0.775 nan 8.290 nan 0.000 0.512 276 D N 1.822 122.258 120.400 0.061 0.000 2.520 276 D HA 0.405 5.066 4.640 0.036 0.000 0.243 276 D C -0.371 175.975 176.300 0.078 0.000 1.160 276 D CA 0.576 54.633 54.000 0.094 0.000 0.877 276 D CB 0.520 41.402 40.800 0.138 0.000 1.150 276 D HN 0.258 nan 8.370 nan 0.000 0.494 277 D N 3.853 124.302 120.400 0.082 0.000 2.471 277 D HA 0.302 4.963 4.640 0.036 0.000 0.245 277 D C -2.059 174.171 176.300 -0.116 0.000 1.116 277 D CA -2.282 51.718 54.000 -0.001 0.000 0.853 277 D CB 1.830 42.623 40.800 -0.011 0.000 1.123 277 D HN 0.106 nan 8.370 nan 0.000 0.540 278 P HA -0.106 nan 4.420 nan 0.000 0.218 278 P C 1.102 177.929 177.300 -0.788 0.000 1.148 278 P CA 1.244 63.904 63.100 -0.733 0.000 0.822 278 P CB 0.001 31.482 31.700 -0.365 0.000 0.784 279 T N -3.651 110.678 114.554 -0.375 0.000 3.155 279 T HA -0.003 4.368 4.350 0.036 0.000 0.264 279 T C 1.490 176.062 174.700 -0.213 0.000 1.160 279 T CA 0.530 62.482 62.100 -0.248 0.000 1.075 279 T CB -0.638 68.155 68.868 -0.124 0.000 0.921 279 T HN 0.158 nan 8.240 nan 0.000 0.533 280 R N -0.359 119.980 120.500 -0.268 0.000 2.312 280 R HA 0.207 4.569 4.340 0.036 0.000 0.205 280 R C 0.851 177.169 176.300 0.030 0.000 0.904 280 R CA 0.459 56.520 56.100 -0.065 0.000 1.052 280 R CB 0.171 30.504 30.300 0.054 0.000 1.014 280 R HN 0.795 nan 8.270 nan 0.000 0.503 281 Y N -1.353 118.909 120.300 -0.064 0.000 2.563 281 Y HA 0.352 4.924 4.550 0.036 0.000 0.273 281 Y C 0.011 175.883 175.900 -0.046 0.000 1.034 281 Y CA -1.107 56.962 58.100 -0.052 0.000 1.217 281 Y CB 0.258 38.670 38.460 -0.080 0.000 1.380 281 Y HN -0.233 nan 8.280 nan 0.000 0.568 282 R N 0.418 120.751 120.500 -0.279 0.000 2.837 282 R HA 0.755 5.116 4.340 0.036 0.000 0.271 282 R C -0.826 175.446 176.300 -0.046 0.000 0.993 282 R CA -0.717 55.326 56.100 -0.095 0.000 0.931 282 R CB 1.878 32.055 30.300 -0.206 0.000 1.206 282 R HN 0.024 nan 8.270 nan 0.000 0.474 283 S N -0.300 115.439 115.700 0.065 0.000 2.669 283 S HA 0.230 4.721 4.470 0.036 0.000 0.270 283 S C 0.538 175.179 174.600 0.069 0.000 1.225 283 S CA -0.710 57.527 58.200 0.061 0.000 0.991 283 S CB 1.065 64.318 63.200 0.088 0.000 0.987 283 S HN 0.661 nan 8.310 nan 0.000 0.552 284 K N 1.582 122.012 120.400 0.051 0.000 2.186 284 K HA 0.091 4.432 4.320 0.036 0.000 0.202 284 K C 1.154 177.794 176.600 0.066 0.000 1.052 284 K CA 0.911 57.229 56.287 0.053 0.000 0.965 284 K CB -0.425 32.093 32.500 0.030 0.000 0.746 284 K HN 0.567 nan 8.250 nan 0.000 0.457 285 E N 0.837 121.075 120.200 0.063 0.000 2.485 285 E HA -0.043 4.329 4.350 0.036 0.000 0.194 285 E C 1.083 177.733 176.600 0.084 0.000 1.098 285 E CA 0.120 56.555 56.400 0.058 0.000 0.878 285 E CB 0.027 29.755 29.700 0.046 0.000 0.939 285 E HN 0.023 nan 8.360 nan 0.000 0.503 286 L N -0.860 120.439 121.223 0.127 0.000 2.685 286 L HA 0.232 4.594 4.340 0.036 0.000 0.235 286 L C 1.352 178.338 176.870 0.193 0.000 1.070 286 L CA 0.970 55.927 54.840 0.195 0.000 0.888 286 L CB 0.362 42.581 42.059 0.268 0.000 1.203 286 L HN -0.069 nan 8.230 nan 0.000 0.499 287 E N 0.186 120.491 120.200 0.175 0.000 2.076 287 E HA -0.144 4.228 4.350 0.036 0.000 0.190 287 E C 1.506 178.182 176.600 0.128 0.000 0.979 287 E CA 1.083 57.597 56.400 0.190 0.000 0.807 287 E CB -0.137 29.698 29.700 0.226 0.000 0.761 287 E HN 0.609 nan 8.360 nan 0.000 0.454 288 N N 1.499 120.248 118.700 0.082 0.000 2.223 288 N HA -0.206 4.555 4.740 0.036 0.000 0.185 288 N C 1.330 176.850 175.510 0.017 0.000 1.016 288 N CA 1.190 54.264 53.050 0.040 0.000 0.863 288 N CB -0.375 38.126 38.487 0.023 0.000 0.983 288 N HN 0.257 nan 8.380 nan 0.000 0.429 289 E N -0.061 120.140 120.200 0.003 0.000 2.017 289 E HA -0.129 4.243 4.350 0.036 0.000 0.193 289 E C 1.115 177.630 176.600 -0.143 0.000 0.997 289 E CA 1.198 57.538 56.400 -0.100 0.000 0.804 289 E CB -0.358 29.242 29.700 -0.167 0.000 0.757 289 E HN 0.474 nan 8.360 nan 0.000 0.448 290 W N 0.612 121.787 121.300 -0.208 0.000 2.848 290 W HA 0.037 4.718 4.660 0.035 0.000 0.241 290 W C 2.063 178.645 176.519 0.106 0.000 1.289 290 W CA 0.532 57.774 57.345 -0.172 0.000 1.396 290 W CB -0.130 28.938 29.460 -0.654 0.000 1.138 290 W HN 0.125 nan 8.180 nan 0.000 0.677 291 A N 0.163 123.101 122.820 0.196 0.000 1.970 291 A HA -0.088 4.254 4.320 0.036 0.000 0.216 291 A C 1.858 179.474 177.584 0.053 0.000 1.170 291 A CA 1.050 53.127 52.037 0.068 0.000 0.645 291 A CB -0.203 18.769 19.000 -0.046 0.000 0.816 291 A HN 0.111 nan 8.150 nan 0.000 0.447 292 K N 0.405 120.821 120.400 0.026 0.000 2.365 292 K HA 0.060 4.402 4.320 0.036 0.000 0.197 292 K C 1.343 177.957 176.600 0.024 0.000 1.042 292 K CA 0.894 57.184 56.287 0.006 0.000 0.987 292 K CB 0.044 32.525 32.500 -0.032 0.000 0.779 292 K HN 0.469 nan 8.250 nan 0.000 0.484 293 K N 0.975 121.405 120.400 0.051 0.000 2.444 293 K HA 0.009 4.350 4.320 0.036 0.000 0.193 293 K C -0.038 176.668 176.600 0.178 0.000 1.024 293 K CA -0.091 56.237 56.287 0.068 0.000 1.077 293 K CB 0.100 32.600 32.500 0.000 0.000 0.833 293 K HN 0.083 nan 8.250 nan 0.000 0.517 294 D N 2.681 123.222 120.400 0.235 0.000 2.662 294 D HA -0.070 4.591 4.640 0.036 0.000 0.233 294 D C -1.376 175.033 176.300 0.181 0.000 1.129 294 D CA -1.224 52.946 54.000 0.283 0.000 0.851 294 D CB 1.049 41.977 40.800 0.214 0.000 1.152 294 D HN -0.002 nan 8.370 nan 0.000 0.507 295 P HA -0.165 nan 4.420 nan 0.000 0.217 295 P C 1.890 179.239 177.300 0.082 0.000 1.148 295 P CA 0.915 64.070 63.100 0.092 0.000 0.828 295 P CB 0.224 31.954 31.700 0.051 0.000 0.783 296 L N -1.121 120.159 121.223 0.095 0.000 2.093 296 L HA -0.118 4.244 4.340 0.036 0.000 0.208 296 L C 2.685 179.612 176.870 0.094 0.000 1.085 296 L CA 1.099 55.988 54.840 0.081 0.000 0.755 296 L CB -0.977 41.134 42.059 0.087 0.000 0.904 296 L HN -0.142 nan 8.230 nan 0.000 0.435 297 V N 0.732 120.705 119.914 0.097 0.000 2.223 297 V HA -0.292 3.849 4.120 0.036 0.000 0.244 297 V C 2.686 178.832 176.094 0.086 0.000 1.045 297 V CA 2.329 64.679 62.300 0.083 0.000 1.000 297 V CB -0.790 31.075 31.823 0.070 0.000 0.635 297 V HN 0.584 nan 8.190 nan 0.000 0.445 298 R N -0.314 120.243 120.500 0.094 0.000 2.120 298 R HA -0.196 4.166 4.340 0.036 0.000 0.234 298 R C 2.222 178.605 176.300 0.139 0.000 1.123 298 R CA 2.186 58.343 56.100 0.094 0.000 0.975 298 R CB -0.792 29.550 30.300 0.071 0.000 0.866 298 R HN 0.424 nan 8.270 nan 0.000 0.446 299 F N 1.931 121.869 119.950 -0.020 0.000 2.293 299 F HA 0.104 4.652 4.527 0.036 0.000 0.297 299 F C 2.718 178.504 175.800 -0.022 0.000 1.089 299 F CA 0.883 58.868 58.000 -0.025 0.000 1.377 299 F CB -0.105 38.822 39.000 -0.121 0.000 1.051 299 F HN -0.087 nan 8.300 nan 0.000 0.511 300 R N 0.620 121.125 120.500 0.009 0.000 2.073 300 R HA -0.161 4.200 4.340 0.036 0.000 0.234 300 R C 2.140 178.431 176.300 -0.015 0.000 1.134 300 R CA 1.779 57.836 56.100 -0.072 0.000 0.952 300 R CB -0.170 30.151 30.300 0.034 0.000 0.850 300 R HN 0.199 nan 8.270 nan 0.000 0.433 301 K N -0.334 120.083 120.400 0.028 0.000 2.057 301 K HA -0.173 4.169 4.320 0.036 0.000 0.207 301 K C 1.942 178.544 176.600 0.004 0.000 1.049 301 K CA 1.592 57.897 56.287 0.030 0.000 0.931 301 K CB -0.354 32.174 32.500 0.047 0.000 0.714 301 K HN 0.149 nan 8.250 nan 0.000 0.440 302 F N 1.984 121.836 119.950 -0.162 0.000 2.126 302 F HA -0.176 4.373 4.527 0.037 0.000 0.299 302 F C 1.696 177.337 175.800 -0.266 0.000 1.096 302 F CA 1.387 59.254 58.000 -0.221 0.000 1.255 302 F CB -0.158 38.662 39.000 -0.301 0.000 0.997 302 F HN -0.112 nan 8.300 nan 0.000 0.479 303 L N -0.116 120.859 121.223 -0.415 0.000 2.109 303 L HA -0.146 4.215 4.340 0.036 0.000 0.207 303 L C 2.390 179.140 176.870 -0.200 0.000 1.086 303 L CA 1.445 56.035 54.840 -0.415 0.000 0.760 303 L CB -0.805 41.067 42.059 -0.312 0.000 0.910 303 L HN 0.168 nan 8.230 nan 0.000 0.437 304 E N 0.499 120.651 120.200 -0.080 0.000 2.077 304 E HA -0.219 4.153 4.350 0.036 0.000 0.193 304 E C 2.293 178.846 176.600 -0.077 0.000 0.989 304 E CA 1.184 57.575 56.400 -0.015 0.000 0.800 304 E CB -0.189 29.535 29.700 0.039 0.000 0.746 304 E HN 0.477 nan 8.360 nan 0.000 0.452 305 A N 1.331 124.078 122.820 -0.123 0.000 2.024 305 A HA -0.203 4.139 4.320 0.036 0.000 0.220 305 A C 1.825 179.311 177.584 -0.162 0.000 1.164 305 A CA 1.354 53.316 52.037 -0.125 0.000 0.643 305 A CB -0.208 18.718 19.000 -0.125 0.000 0.806 305 A HN 0.046 nan 8.150 nan 0.000 0.451 306 K N -1.630 118.626 120.400 -0.240 0.000 2.393 306 K HA 0.235 4.577 4.320 0.036 0.000 0.193 306 K C 0.950 177.470 176.600 -0.133 0.000 1.026 306 K CA 0.422 56.573 56.287 -0.226 0.000 1.064 306 K CB 0.053 32.338 32.500 -0.359 0.000 0.833 306 K HN 0.596 nan 8.250 nan 0.000 0.521 307 G N 1.779 110.521 108.800 -0.096 0.000 2.221 307 G HA2 -0.251 3.730 3.960 0.036 0.000 0.265 307 G HA3 -0.251 3.730 3.960 0.036 0.000 0.265 307 G C 0.388 175.271 174.900 -0.028 0.000 1.041 307 G CA 0.110 45.181 45.100 -0.049 0.000 0.807 307 G HN 0.294 nan 8.290 nan 0.000 0.502 308 L N -1.683 119.530 121.223 -0.017 0.000 2.693 308 L HA 0.421 4.783 4.340 0.036 0.000 0.235 308 L C 0.925 177.911 176.870 0.193 0.000 1.127 308 L CA -0.387 54.477 54.840 0.039 0.000 0.914 308 L CB 0.269 42.321 42.059 -0.012 0.000 1.193 308 L HN 0.444 nan 8.230 nan 0.000 0.502 309 W N 0.432 121.684 121.300 -0.080 0.000 3.118 309 W HA 0.505 5.187 4.660 0.037 0.000 0.328 309 W C -1.066 175.433 176.519 -0.034 0.000 1.239 309 W CA -0.460 56.857 57.345 -0.047 0.000 1.176 309 W CB 2.306 31.736 29.460 -0.050 0.000 1.433 309 W HN -0.114 nan 8.180 nan 0.000 0.562 310 S N -0.029 115.309 115.700 -0.604 0.000 2.615 310 S HA 0.199 4.690 4.470 0.036 0.000 0.269 310 S C 0.190 174.516 174.600 -0.457 0.000 1.161 310 S CA -0.478 57.509 58.200 -0.355 0.000 0.817 310 S CB 1.719 64.770 63.200 -0.248 0.000 1.131 310 S HN 0.632 nan 8.310 nan 0.000 0.467 311 E N 0.140 120.228 120.200 -0.187 0.000 2.347 311 E HA -0.059 4.312 4.350 0.036 0.000 0.196 311 E C 0.957 177.465 176.600 -0.152 0.000 1.008 311 E CA 0.609 56.940 56.400 -0.114 0.000 0.852 311 E CB -0.112 29.573 29.700 -0.025 0.000 0.783 311 E HN 0.577 nan 8.360 nan 0.000 0.505 312 E N 1.673 121.757 120.200 -0.193 0.000 2.028 312 E HA -0.147 4.224 4.350 0.036 0.000 0.190 312 E C 1.954 178.421 176.600 -0.223 0.000 0.984 312 E CA 1.034 57.335 56.400 -0.165 0.000 0.800 312 E CB -0.058 29.558 29.700 -0.139 0.000 0.758 312 E HN 0.468 nan 8.360 nan 0.000 0.448 313 E N 0.673 120.638 120.200 -0.391 0.000 2.110 313 E HA -0.201 4.171 4.350 0.036 0.000 0.193 313 E C 2.091 178.429 176.600 -0.437 0.000 0.988 313 E CA 0.891 57.000 56.400 -0.484 0.000 0.804 313 E CB -0.026 29.192 29.700 -0.802 0.000 0.745 313 E HN 0.272 nan 8.360 nan 0.000 0.458 314 E N 0.732 120.642 120.200 -0.483 0.000 2.077 314 E HA -0.189 4.183 4.350 0.036 0.000 0.193 314 E C 1.766 178.403 176.600 0.062 0.000 0.989 314 E CA 1.032 57.441 56.400 0.015 0.000 0.800 314 E CB 0.152 30.015 29.700 0.271 0.000 0.746 314 E HN 0.110 nan 8.360 nan 0.000 0.452 315 N N 0.862 119.554 118.700 -0.013 0.000 2.244 315 N HA -0.111 4.650 4.740 0.036 0.000 0.183 315 N C 1.357 176.873 175.510 0.011 0.000 1.016 315 N CA 0.851 53.906 53.050 0.008 0.000 0.866 315 N CB -0.373 38.106 38.487 -0.013 0.000 0.980 315 N HN 0.205 nan 8.380 nan 0.000 0.430 316 N N 0.464 119.158 118.700 -0.011 0.000 2.142 316 N HA -0.067 4.694 4.740 0.036 0.000 0.186 316 N C 1.838 177.385 175.510 0.062 0.000 1.023 316 N CA 0.564 53.620 53.050 0.011 0.000 0.852 316 N CB -0.529 37.950 38.487 -0.014 0.000 0.998 316 N HN 0.030 nan 8.380 nan 0.000 0.424 317 V N 1.639 121.614 119.914 0.102 0.000 2.343 317 V HA -0.144 3.997 4.120 0.036 0.000 0.247 317 V C 2.241 178.412 176.094 0.128 0.000 1.051 317 V CA 1.081 63.493 62.300 0.186 0.000 1.036 317 V CB -0.420 31.581 31.823 0.296 0.000 0.654 317 V HN 0.232 nan 8.190 nan 0.000 0.451 318 I N -0.165 120.461 120.570 0.093 0.000 2.163 318 I HA -0.201 3.991 4.170 0.036 0.000 0.243 318 I C 2.662 178.777 176.117 -0.003 0.000 1.085 318 I CA 1.442 62.764 61.300 0.037 0.000 1.347 318 I CB -0.404 37.625 38.000 0.049 0.000 1.044 318 I HN 0.321 nan 8.210 nan 0.000 0.408 319 E N 0.329 120.538 120.200 0.015 0.000 2.152 319 E HA -0.255 4.116 4.350 0.036 0.000 0.192 319 E C 1.990 178.598 176.600 0.013 0.000 0.983 319 E CA 0.904 57.309 56.400 0.007 0.000 0.818 319 E CB -0.323 29.384 29.700 0.012 0.000 0.758 319 E HN 0.578 nan 8.360 nan 0.000 0.467 320 Q N 0.514 120.340 119.800 0.043 0.000 2.119 320 Q HA -0.105 4.257 4.340 0.036 0.000 0.201 320 Q C 2.030 178.060 176.000 0.050 0.000 0.972 320 Q CA 1.399 57.251 55.803 0.081 0.000 0.847 320 Q CB -0.027 28.803 28.738 0.153 0.000 0.903 320 Q HN 0.197 nan 8.270 nan 0.000 0.433 321 A N 1.276 124.042 122.820 -0.090 0.000 1.877 321 A HA -0.188 4.153 4.320 0.036 0.000 0.216 321 A C 1.987 179.439 177.584 -0.219 0.000 1.186 321 A CA 1.596 53.363 52.037 -0.450 0.000 0.620 321 A CB -0.371 18.173 19.000 -0.761 0.000 0.822 321 A HN 0.320 nan 8.150 nan 0.000 0.443 322 K N -0.651 119.680 120.400 -0.115 0.000 2.057 322 K HA -0.156 4.185 4.320 0.036 0.000 0.207 322 K C 2.108 178.699 176.600 -0.015 0.000 1.049 322 K CA 1.241 57.494 56.287 -0.056 0.000 0.931 322 K CB -0.144 32.334 32.500 -0.037 0.000 0.714 322 K HN 0.487 nan 8.250 nan 0.000 0.440 323 E N 1.692 121.893 120.200 0.001 0.000 2.077 323 E HA -0.202 4.169 4.350 0.036 0.000 0.193 323 E C 1.635 178.262 176.600 0.046 0.000 0.989 323 E CA 1.427 57.841 56.400 0.023 0.000 0.800 323 E CB 0.164 29.882 29.700 0.031 0.000 0.746 323 E HN 0.341 nan 8.360 nan 0.000 0.452 324 E N 0.096 120.335 120.200 0.064 0.000 2.106 324 E HA -0.128 4.244 4.350 0.036 0.000 0.192 324 E C 2.183 178.857 176.600 0.124 0.000 0.984 324 E CA 0.660 57.123 56.400 0.104 0.000 0.806 324 E CB 0.009 29.817 29.700 0.180 0.000 0.750 324 E HN 0.270 nan 8.360 nan 0.000 0.458 325 I N 1.566 122.203 120.570 0.112 0.000 2.226 325 I HA -0.235 3.957 4.170 0.036 0.000 0.245 325 I C 2.420 178.640 176.117 0.171 0.000 1.100 325 I CA 1.241 62.666 61.300 0.208 0.000 1.374 325 I CB -0.973 37.102 38.000 0.126 0.000 1.057 325 I HN 0.027 nan 8.210 nan 0.000 0.413 326 K N 1.628 122.072 120.400 0.074 0.000 2.020 326 K HA -0.217 4.125 4.320 0.036 0.000 0.212 326 K C 2.002 178.637 176.600 0.059 0.000 1.050 326 K CA 1.671 57.981 56.287 0.039 0.000 0.929 326 K CB -0.140 32.371 32.500 0.018 0.000 0.714 326 K HN 0.172 nan 8.250 nan 0.000 0.443 327 E N -0.160 120.083 120.200 0.070 0.000 2.150 327 E HA -0.096 4.275 4.350 0.036 0.000 0.193 327 E C 1.971 178.629 176.600 0.097 0.000 0.985 327 E CA 1.105 57.539 56.400 0.058 0.000 0.814 327 E CB -0.233 29.490 29.700 0.039 0.000 0.752 327 E HN 0.469 nan 8.360 nan 0.000 0.466 328 A N 1.157 124.091 122.820 0.190 0.000 1.873 328 A HA -0.144 4.198 4.320 0.036 0.000 0.215 328 A C 2.222 180.063 177.584 0.429 0.000 1.186 328 A CA 1.033 53.256 52.037 0.311 0.000 0.616 328 A CB -0.477 18.715 19.000 0.321 0.000 0.823 328 A HN 0.209 nan 8.150 nan 0.000 0.442 329 I N -0.109 120.662 120.570 0.336 0.000 2.394 329 I HA -0.171 4.021 4.170 0.036 0.000 0.251 329 I C 2.210 178.364 176.117 0.062 0.000 1.136 329 I CA 1.829 63.181 61.300 0.087 0.000 1.425 329 I CB -0.239 37.647 38.000 -0.190 0.000 1.079 329 I HN 0.415 nan 8.210 nan 0.000 0.425 330 K N 0.434 120.867 120.400 0.054 0.000 2.062 330 K HA -0.229 4.112 4.320 0.036 0.000 0.205 330 K C 2.315 178.921 176.600 0.010 0.000 1.051 330 K CA 1.425 57.722 56.287 0.016 0.000 0.941 330 K CB -0.204 32.297 32.500 0.003 0.000 0.719 330 K HN 0.199 nan 8.250 nan 0.000 0.440 331 K N -0.000 120.407 120.400 0.011 0.000 2.148 331 K HA -0.084 4.257 4.320 0.036 0.000 0.204 331 K C 1.848 178.452 176.600 0.005 0.000 1.050 331 K CA 1.065 57.303 56.287 -0.081 0.000 0.942 331 K CB -0.068 32.284 32.500 -0.246 0.000 0.724 331 K HN 0.259 nan 8.250 nan 0.000 0.446 332 A N 1.239 124.153 122.820 0.157 0.000 1.897 332 A HA -0.134 4.207 4.320 0.036 0.000 0.215 332 A C 1.598 179.217 177.584 0.059 0.000 1.181 332 A CA 1.640 53.792 52.037 0.192 0.000 0.620 332 A CB -0.381 18.772 19.000 0.255 0.000 0.821 332 A HN 0.302 nan 8.150 nan 0.000 0.443 333 D N 0.040 120.462 120.400 0.036 0.000 2.178 333 D HA -0.116 4.546 4.640 0.036 0.000 0.201 333 D C 1.573 177.868 176.300 -0.008 0.000 0.980 333 D CA 1.221 55.225 54.000 0.007 0.000 0.842 333 D CB -0.266 40.532 40.800 -0.003 0.000 0.948 333 D HN 0.660 nan 8.370 nan 0.000 0.472 334 E N -0.123 120.065 120.200 -0.020 0.000 2.481 334 E HA 0.013 4.384 4.350 0.036 0.000 0.195 334 E C 0.111 176.680 176.600 -0.053 0.000 1.047 334 E CA 0.145 56.523 56.400 -0.037 0.000 0.867 334 E CB 0.248 29.918 29.700 -0.051 0.000 0.858 334 E HN 0.059 nan 8.360 nan 0.000 0.513 335 T N 3.589 118.103 114.554 -0.067 0.000 2.853 335 T HA 0.113 4.484 4.350 0.036 0.000 0.298 335 T C -2.224 172.428 174.700 -0.081 0.000 0.978 335 T CA -1.198 60.824 62.100 -0.129 0.000 1.152 335 T CB 0.620 69.335 68.868 -0.255 0.000 0.914 335 T HN -0.052 nan 8.240 nan 0.000 0.539 336 P HA 0.115 nan 4.420 nan 0.000 0.267 336 P C 0.082 177.479 177.300 0.163 0.000 1.200 336 P CA -0.243 62.885 63.100 0.047 0.000 0.772 336 P CB 0.494 32.222 31.700 0.047 0.000 0.855 337 K N 1.816 122.301 120.400 0.141 0.000 2.319 337 K HA 0.080 4.422 4.320 0.036 0.000 0.265 337 K C 0.366 177.058 176.600 0.152 0.000 1.000 337 K CA -0.141 56.245 56.287 0.165 0.000 0.943 337 K CB 0.244 32.800 32.500 0.093 0.000 0.950 337 K HN 0.464 nan 8.250 nan 0.000 0.485 338 Q N 1.953 121.793 119.800 0.067 0.000 2.314 338 Q HA 0.134 4.496 4.340 0.036 0.000 0.258 338 Q C -0.668 175.374 176.000 0.071 0.000 0.954 338 Q CA 0.128 55.981 55.803 0.083 0.000 0.890 338 Q CB 0.895 29.629 28.738 -0.007 0.000 1.210 338 Q HN 0.258 nan 8.270 nan 0.000 0.410 339 K N 1.055 121.503 120.400 0.079 0.000 2.156 339 K HA 0.235 4.576 4.320 0.036 0.000 0.250 339 K C 0.656 177.229 176.600 -0.045 0.000 0.955 339 K CA -0.628 55.670 56.287 0.018 0.000 0.855 339 K CB 1.663 34.177 32.500 0.024 0.000 1.101 339 K HN 0.271 nan 8.250 nan 0.000 0.434 340 V N 1.281 121.131 119.914 -0.106 0.000 2.380 340 V HA -0.288 3.854 4.120 0.036 0.000 0.251 340 V C 2.332 178.309 176.094 -0.196 0.000 1.063 340 V CA 2.579 64.736 62.300 -0.238 0.000 1.055 340 V CB -1.030 30.467 31.823 -0.543 0.000 0.657 340 V HN 1.052 nan 8.190 nan 0.000 0.455 341 T N -2.555 111.911 114.554 -0.147 0.000 2.881 341 T HA -0.214 4.157 4.350 0.036 0.000 0.270 341 T C 1.501 176.217 174.700 0.026 0.000 1.068 341 T CA 1.530 63.557 62.100 -0.121 0.000 1.131 341 T CB -0.399 68.284 68.868 -0.308 0.000 0.871 341 T HN 0.453 nan 8.240 nan 0.000 0.479 342 D N 1.725 122.099 120.400 -0.044 0.000 2.097 342 D HA 0.032 4.693 4.640 0.036 0.000 0.197 342 D C 2.164 178.297 176.300 -0.280 0.000 0.984 342 D CA 0.878 54.798 54.000 -0.133 0.000 0.826 342 D CB -0.329 40.403 40.800 -0.112 0.000 0.973 342 D HN 0.388 nan 8.370 nan 0.000 0.460 343 L N 0.537 121.615 121.223 -0.241 0.000 2.141 343 L HA -0.069 4.293 4.340 0.036 0.000 0.209 343 L C 2.493 179.279 176.870 -0.140 0.000 1.094 343 L CA 0.513 55.213 54.840 -0.233 0.000 0.763 343 L CB -0.239 41.719 42.059 -0.168 0.000 0.908 343 L HN 0.001 nan 8.230 nan 0.000 0.437 344 I N -0.889 119.643 120.570 -0.063 0.000 2.233 344 I HA -0.214 3.978 4.170 0.036 0.000 0.243 344 I C 2.540 178.685 176.117 0.047 0.000 1.093 344 I CA 0.998 62.318 61.300 0.033 0.000 1.380 344 I CB -0.252 37.836 38.000 0.147 0.000 1.067 344 I HN 0.132 nan 8.210 nan 0.000 0.413 345 S N 1.338 117.065 115.700 0.045 0.000 2.399 345 S HA -0.110 4.382 4.470 0.036 0.000 0.231 345 S C 1.820 176.393 174.600 -0.045 0.000 1.022 345 S CA 1.314 59.511 58.200 -0.004 0.000 0.983 345 S CB -0.381 62.828 63.200 0.014 0.000 0.803 345 S HN 0.562 nan 8.310 nan 0.000 0.480 346 I N -2.499 118.007 120.570 -0.107 0.000 3.812 346 I HA 0.160 4.351 4.170 0.036 0.000 0.320 346 I C 1.567 177.608 176.117 -0.127 0.000 1.276 346 I CA 0.164 61.388 61.300 -0.126 0.000 1.164 346 I CB -0.206 37.667 38.000 -0.212 0.000 1.009 346 I HN 0.105 nan 8.210 nan 0.000 0.431 347 M N 1.218 120.753 119.600 -0.108 0.000 2.123 347 M HA 0.197 4.699 4.480 0.036 0.000 0.263 347 M C 0.405 176.410 176.300 -0.491 0.000 1.069 347 M CA 1.493 56.642 55.300 -0.252 0.000 1.133 347 M CB -0.572 31.965 32.600 -0.104 0.000 1.356 347 M HN 0.242 nan 8.290 nan 0.000 0.415 348 F N -1.507 118.422 119.950 -0.034 0.000 2.675 348 F HA 0.241 4.789 4.527 0.036 0.000 0.324 348 F C 1.483 177.264 175.800 -0.030 0.000 1.106 348 F CA -0.889 57.096 58.000 -0.026 0.000 0.970 348 F CB 1.011 39.998 39.000 -0.021 0.000 1.385 348 F HN -0.076 nan 8.300 nan 0.000 0.489 349 E N 0.392 120.710 120.200 0.196 0.000 2.028 349 E HA -0.125 4.246 4.350 0.036 0.000 0.190 349 E C 0.014 176.657 176.600 0.072 0.000 0.984 349 E CA 0.934 57.390 56.400 0.093 0.000 0.800 349 E CB 0.169 29.911 29.700 0.071 0.000 0.758 349 E HN 0.549 nan 8.360 nan 0.000 0.448 350 E N 0.649 120.893 120.200 0.074 0.000 2.155 350 E HA 0.216 4.587 4.350 0.036 0.000 0.264 350 E C -0.869 175.711 176.600 -0.032 0.000 0.886 350 E CA -0.436 55.969 56.400 0.008 0.000 0.752 350 E CB 0.914 30.605 29.700 -0.015 0.000 1.133 350 E HN 0.135 nan 8.360 nan 0.000 0.414 351 L N 6.177 127.374 121.223 -0.044 0.000 2.514 351 L HA 0.132 4.493 4.340 0.036 0.000 0.280 351 L C -1.700 175.053 176.870 -0.195 0.000 1.223 351 L CA -1.178 53.603 54.840 -0.097 0.000 0.864 351 L CB -0.186 41.830 42.059 -0.071 0.000 1.118 351 L HN 0.493 nan 8.230 nan 0.000 0.494 352 P HA 0.006 nan 4.420 nan 0.000 0.276 352 P C 0.548 177.811 177.300 -0.062 0.000 1.261 352 P CA -0.461 62.495 63.100 -0.240 0.000 0.800 352 P CB 0.640 32.105 31.700 -0.390 0.000 1.066 353 F N 2.063 121.948 119.950 -0.109 0.000 2.065 353 F HA -0.298 4.250 4.527 0.036 0.000 0.298 353 F C 2.115 177.900 175.800 -0.024 0.000 1.112 353 F CA 2.558 60.525 58.000 -0.055 0.000 1.212 353 F CB -0.767 38.207 39.000 -0.044 0.000 0.975 353 F HN 0.322 nan 8.300 nan 0.000 0.476 354 N N 1.062 119.781 118.700 0.033 0.000 2.205 354 N HA -0.241 4.521 4.740 0.036 0.000 0.186 354 N C 1.826 177.287 175.510 -0.081 0.000 1.015 354 N CA 2.183 55.212 53.050 -0.036 0.000 0.862 354 N CB -1.108 37.422 38.487 0.072 0.000 0.986 354 N HN 0.472 nan 8.380 nan 0.000 0.429 355 L N 0.043 121.236 121.223 -0.049 0.000 2.270 355 L HA 0.068 4.430 4.340 0.036 0.000 0.210 355 L C 2.492 179.359 176.870 -0.006 0.000 1.104 355 L CA 0.630 55.475 54.840 0.009 0.000 0.804 355 L CB -0.167 41.930 42.059 0.064 0.000 0.937 355 L HN 0.108 nan 8.230 nan 0.000 0.450 356 K N 0.172 120.506 120.400 -0.110 0.000 2.057 356 K HA -0.185 4.157 4.320 0.036 0.000 0.207 356 K C 1.925 178.463 176.600 -0.103 0.000 1.049 356 K CA 1.349 57.568 56.287 -0.114 0.000 0.931 356 K CB -0.034 32.363 32.500 -0.172 0.000 0.714 356 K HN 0.331 nan 8.250 nan 0.000 0.440 357 E N 0.964 121.004 120.200 -0.268 0.000 2.017 357 E HA -0.220 4.152 4.350 0.036 0.000 0.193 357 E C 2.188 178.763 176.600 -0.042 0.000 0.997 357 E CA 1.266 57.538 56.400 -0.214 0.000 0.804 357 E CB -0.005 29.495 29.700 -0.334 0.000 0.757 357 E HN 0.309 nan 8.360 nan 0.000 0.448 358 Q N -0.344 119.463 119.800 0.011 0.000 2.181 358 Q HA -0.215 4.146 4.340 0.036 0.000 0.205 358 Q C 1.927 178.053 176.000 0.211 0.000 0.980 358 Q CA 1.338 57.221 55.803 0.135 0.000 0.862 358 Q CB -0.239 28.595 28.738 0.160 0.000 0.905 358 Q HN 0.377 nan 8.270 nan 0.000 0.429 359 Y N 1.748 122.076 120.300 0.048 0.000 2.181 359 Y HA -0.240 4.332 4.550 0.036 0.000 0.288 359 Y C 2.104 178.036 175.900 0.054 0.000 1.146 359 Y CA 1.458 59.589 58.100 0.052 0.000 1.164 359 Y CB 0.224 38.686 38.460 0.004 0.000 0.982 359 Y HN 0.027 nan 8.280 nan 0.000 0.515 360 E N 0.450 120.734 120.200 0.139 0.000 2.077 360 E HA -0.201 4.170 4.350 0.036 0.000 0.193 360 E C 2.360 178.932 176.600 -0.047 0.000 0.989 360 E CA 1.581 58.007 56.400 0.044 0.000 0.800 360 E CB -0.475 29.251 29.700 0.043 0.000 0.746 360 E HN 0.607 nan 8.360 nan 0.000 0.452 361 I N 0.092 120.629 120.570 -0.055 0.000 2.163 361 I HA -0.308 3.883 4.170 0.036 0.000 0.243 361 I C 2.192 178.149 176.117 -0.267 0.000 1.085 361 I CA 1.498 62.696 61.300 -0.170 0.000 1.347 361 I CB -0.396 37.470 38.000 -0.224 0.000 1.044 361 I HN 0.087 nan 8.210 nan 0.000 0.408 362 Y N 0.370 120.591 120.300 -0.131 0.000 2.457 362 Y HA -0.088 4.484 4.550 0.036 0.000 0.292 362 Y C 2.486 178.267 175.900 -0.198 0.000 1.125 362 Y CA 0.846 58.857 58.100 -0.149 0.000 1.254 362 Y CB -0.200 38.171 38.460 -0.148 0.000 1.012 362 Y HN 0.073 nan 8.280 nan 0.000 0.555 363 K N 0.612 120.916 120.400 -0.160 0.000 2.217 363 K HA -0.204 4.138 4.320 0.036 0.000 0.202 363 K C 1.805 178.347 176.600 -0.097 0.000 1.051 363 K CA 1.401 57.568 56.287 -0.199 0.000 0.952 363 K CB 0.128 32.466 32.500 -0.270 0.000 0.736 363 K HN 0.195 nan 8.250 nan 0.000 0.453 364 E N 1.001 121.145 120.200 -0.092 0.000 2.046 364 E HA -0.133 4.238 4.350 0.036 0.000 0.190 364 E C 1.816 178.373 176.600 -0.072 0.000 0.982 364 E CA 1.259 57.614 56.400 -0.074 0.000 0.800 364 E CB 0.110 29.759 29.700 -0.086 0.000 0.756 364 E HN 0.155 nan 8.360 nan 0.000 0.449 365 K N 0.316 120.658 120.400 -0.096 0.000 2.097 365 K HA -0.156 4.186 4.320 0.036 0.000 0.205 365 K C 1.625 178.208 176.600 -0.028 0.000 1.050 365 K CA 1.517 57.758 56.287 -0.077 0.000 0.938 365 K CB 0.015 32.443 32.500 -0.120 0.000 0.718 365 K HN 0.141 nan 8.250 nan 0.000 0.442 366 E N 0.000 120.190 120.200 -0.016 0.000 2.418 366 E HA -0.097 4.275 4.350 0.036 0.000 0.197 366 E C 1.776 178.371 176.600 -0.008 0.000 1.026 366 E CA 0.954 57.352 56.400 -0.003 0.000 0.862 366 E CB 0.208 29.904 29.700 -0.006 0.000 0.799 366 E HN 0.387 nan 8.360 nan 0.000 0.518 367 S N 0.597 116.286 115.700 -0.018 0.000 2.395 367 S HA -0.077 4.415 4.470 0.036 0.000 0.225 367 S C 0.664 175.259 174.600 -0.009 0.000 1.027 367 S CA 0.051 58.244 58.200 -0.012 0.000 0.965 367 S CB -0.087 63.104 63.200 -0.016 0.000 0.812 367 S HN 0.068 nan 8.310 nan 0.000 0.482 368 K N 0.000 120.393 120.400 -0.012 0.000 2.780 368 K HA 0.000 4.342 4.320 0.036 0.000 0.191 368 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 368 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543