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 1ucw_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI XLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.000 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 3 D N 0.108 120.508 120.400 0.001 0.000 2.340 3 D HA 0.401 5.041 4.640 -0.001 0.000 0.251 3 D C 0.637 176.937 176.300 -0.001 0.000 1.080 3 D CA -0.699 53.303 54.000 0.004 0.000 0.971 3 D CB 1.920 42.727 40.800 0.011 0.000 1.137 3 D HN 0.438 nan 8.370 nan 0.000 0.475 4 K N 0.119 120.517 120.400 -0.003 0.000 2.074 4 K HA -0.091 4.228 4.320 -0.001 0.000 0.209 4 K C 1.890 178.481 176.600 -0.016 0.000 1.048 4 K CA 0.813 57.095 56.287 -0.008 0.000 0.926 4 K CB -0.384 32.105 32.500 -0.019 0.000 0.713 4 K HN 0.425 nan 8.250 nan 0.000 0.444 5 L N 0.281 121.492 121.223 -0.020 0.000 2.017 5 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 5 L C 1.734 178.593 176.870 -0.019 0.000 1.073 5 L CA 1.739 56.564 54.840 -0.025 0.000 0.745 5 L CB -0.465 41.590 42.059 -0.006 0.000 0.894 5 L HN 0.318 nan 8.230 nan 0.000 0.432 6 T N -1.679 112.868 114.554 -0.013 0.000 2.821 6 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 6 T C 2.034 176.698 174.700 -0.059 0.000 1.046 6 T CA 1.555 63.639 62.100 -0.026 0.000 1.139 6 T CB -0.118 68.739 68.868 -0.018 0.000 0.871 6 T HN 0.292 nan 8.240 nan 0.000 0.454 7 S N 0.739 116.410 115.700 -0.049 0.000 2.383 7 S HA -0.023 4.447 4.470 -0.001 0.000 0.227 7 S C 1.940 176.474 174.600 -0.109 0.000 1.026 7 S CA 0.546 58.702 58.200 -0.073 0.000 0.981 7 S CB -0.399 62.800 63.200 -0.001 0.000 0.818 7 S HN 0.322 nan 8.310 nan 0.000 0.472 8 L N 2.144 123.349 121.223 -0.029 0.000 2.093 8 L HA 0.092 4.431 4.340 -0.001 0.000 0.208 8 L C 2.238 179.085 176.870 -0.038 0.000 1.085 8 L CA 1.646 56.501 54.840 0.025 0.000 0.755 8 L CB -0.551 41.509 42.059 0.003 0.000 0.904 8 L HN 0.209 nan 8.230 nan 0.000 0.435 9 R N -0.826 119.628 120.500 -0.078 0.000 2.241 9 R HA -0.161 4.178 4.340 -0.001 0.000 0.224 9 R C 2.069 178.288 176.300 -0.136 0.000 1.101 9 R CA 1.294 57.349 56.100 -0.075 0.000 0.995 9 R CB -0.324 29.944 30.300 -0.054 0.000 0.870 9 R HN 0.617 nan 8.270 nan 0.000 0.463 10 Q N -0.736 118.880 119.800 -0.307 0.000 2.119 10 Q HA -0.148 4.192 4.340 -0.001 0.000 0.201 10 Q C 0.930 176.725 176.000 -0.341 0.000 0.972 10 Q CA 1.424 56.967 55.803 -0.434 0.000 0.847 10 Q CB 0.096 28.356 28.738 -0.796 0.000 0.903 10 Q HN 0.485 nan 8.270 nan 0.000 0.433 11 Y N -0.825 119.474 120.300 -0.003 0.000 2.558 11 Y HA 0.246 4.795 4.550 -0.001 0.000 0.273 11 Y C 0.709 176.611 175.900 0.004 0.000 1.100 11 Y CA 0.107 58.208 58.100 0.000 0.000 1.276 11 Y CB 0.590 39.041 38.460 -0.015 0.000 1.196 11 Y HN -0.212 nan 8.280 nan 0.000 0.527 12 T N 0.338 114.977 114.554 0.142 0.000 2.861 12 T HA 0.325 4.675 4.350 -0.001 0.000 0.287 12 T C -0.347 174.380 174.700 0.046 0.000 1.003 12 T CA -0.731 61.420 62.100 0.085 0.000 0.977 12 T CB 1.770 70.675 68.868 0.062 0.000 0.996 12 T HN -0.172 nan 8.240 nan 0.000 0.448 13 T N 2.845 117.429 114.554 0.050 0.000 2.779 13 T HA 0.276 4.626 4.350 -0.001 0.000 0.296 13 T C 0.379 175.099 174.700 0.033 0.000 0.938 13 T CA -0.279 61.846 62.100 0.041 0.000 1.119 13 T CB 0.216 69.117 68.868 0.056 0.000 0.891 13 T HN 0.314 nan 8.240 nan 0.000 0.526 14 V N 5.443 125.369 119.914 0.020 0.000 2.461 14 V HA 0.300 4.419 4.120 -0.001 0.000 0.275 14 V C 0.233 176.340 176.094 0.023 0.000 1.047 14 V CA -0.377 61.929 62.300 0.009 0.000 0.955 14 V CB 1.196 33.017 31.823 -0.003 0.000 0.988 14 V HN 0.640 nan 8.190 nan 0.000 0.471 15 V N 4.149 124.077 119.914 0.023 0.000 2.604 15 V HA 0.753 4.872 4.120 -0.001 0.000 0.305 15 V C 0.268 176.377 176.094 0.026 0.000 1.043 15 V CA -0.735 61.585 62.300 0.034 0.000 0.888 15 V CB 1.931 33.781 31.823 0.045 0.000 0.995 15 V HN 0.949 nan 8.190 nan 0.000 0.429 16 A N 2.217 125.058 122.820 0.036 0.000 2.290 16 A HA 0.614 4.933 4.320 -0.001 0.000 0.310 16 A C -0.393 177.214 177.584 0.038 0.000 1.202 16 A CA -0.286 51.773 52.037 0.036 0.000 0.837 16 A CB 0.505 19.548 19.000 0.071 0.000 1.139 16 A HN 0.793 nan 8.150 nan 0.000 0.509 17 D N 1.636 122.054 120.400 0.030 0.000 2.499 17 D HA 0.522 5.161 4.640 -0.001 0.000 0.225 17 D C -0.265 176.057 176.300 0.037 0.000 1.124 17 D CA 0.681 54.699 54.000 0.029 0.000 0.938 17 D CB 0.348 41.159 40.800 0.019 0.000 1.014 17 D HN 0.559 nan 8.370 nan 0.000 0.517 18 T N 0.164 114.746 114.554 0.046 0.000 2.774 18 T HA 0.467 4.816 4.350 -0.001 0.000 0.325 18 T C 0.495 175.236 174.700 0.069 0.000 1.753 18 T CA -0.226 61.907 62.100 0.054 0.000 1.024 18 T CB 0.592 69.495 68.868 0.059 0.000 1.628 18 T HN 0.081 nan 8.240 nan 0.000 0.497 19 G N 0.823 109.672 108.800 0.081 0.000 3.126 19 G HA2 0.224 4.183 3.960 -0.001 0.000 0.224 19 G HA3 0.224 4.183 3.960 -0.001 0.000 0.224 19 G C 0.044 175.068 174.900 0.207 0.000 1.142 19 G CA -0.013 45.168 45.100 0.135 0.000 0.759 19 G HN 0.654 nan 8.290 nan 0.000 0.550 20 D N 1.208 121.675 120.400 0.112 0.000 2.317 20 D HA 0.124 4.763 4.640 -0.001 0.000 0.252 20 D C 2.033 178.414 176.300 0.136 0.000 1.174 20 D CA -0.685 53.360 54.000 0.075 0.000 0.866 20 D CB 0.839 41.632 40.800 -0.012 0.000 1.127 20 D HN 0.247 nan 8.370 nan 0.000 0.467 21 I N 1.508 122.208 120.570 0.216 0.000 2.756 21 I HA -0.056 4.113 4.170 -0.001 0.000 0.262 21 I C 1.756 177.924 176.117 0.085 0.000 1.225 21 I CA 0.538 61.929 61.300 0.152 0.000 1.472 21 I CB -0.183 37.917 38.000 0.167 0.000 1.094 21 I HN 0.267 nan 8.210 nan 0.000 0.454 22 A N 1.780 124.637 122.820 0.062 0.000 1.933 22 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 22 A C 2.551 180.138 177.584 0.004 0.000 1.175 22 A CA 1.756 53.804 52.037 0.019 0.000 0.628 22 A CB -0.776 18.226 19.000 0.003 0.000 0.814 22 A HN 0.579 nan 8.150 nan 0.000 0.444 23 A N -1.107 121.749 122.820 0.060 0.000 2.066 23 A HA 0.022 4.342 4.320 -0.001 0.000 0.218 23 A C 2.048 179.707 177.584 0.126 0.000 1.157 23 A CA 1.542 53.659 52.037 0.133 0.000 0.670 23 A CB -0.383 18.757 19.000 0.233 0.000 0.804 23 A HN 0.425 nan 8.150 nan 0.000 0.453 24 M N -0.064 119.586 119.600 0.083 0.000 2.200 24 M HA -0.048 4.431 4.480 -0.001 0.000 0.265 24 M C 1.756 178.068 176.300 0.019 0.000 1.066 24 M CA 1.421 56.762 55.300 0.069 0.000 1.127 24 M CB -1.241 31.394 32.600 0.058 0.000 1.379 24 M HN 0.359 nan 8.290 nan 0.000 0.420 25 K N 0.247 120.638 120.400 -0.015 0.000 2.097 25 K HA 0.000 4.319 4.320 -0.001 0.000 0.205 25 K C 2.101 178.630 176.600 -0.118 0.000 1.050 25 K CA 0.880 57.138 56.287 -0.049 0.000 0.938 25 K CB -0.118 32.358 32.500 -0.041 0.000 0.718 25 K HN 0.244 nan 8.250 nan 0.000 0.442 26 L N -0.749 120.334 121.223 -0.232 0.000 2.095 26 L HA -0.111 4.229 4.340 -0.001 0.000 0.204 26 L C 1.444 177.973 176.870 -0.569 0.000 1.080 26 L CA 1.134 55.678 54.840 -0.493 0.000 0.759 26 L CB -0.039 41.511 42.059 -0.849 0.000 0.914 26 L HN 0.178 nan 8.230 nan 0.000 0.439 27 Y N -1.374 118.927 120.300 0.002 0.000 2.444 27 Y HA 0.194 4.743 4.550 -0.001 0.000 0.249 27 Y C 0.525 176.424 175.900 -0.002 0.000 1.134 27 Y CA -0.909 57.190 58.100 -0.002 0.000 1.261 27 Y CB -0.153 38.305 38.460 -0.003 0.000 1.143 27 Y HN 0.072 nan 8.280 nan 0.000 0.523 28 Q N 1.226 121.077 119.800 0.086 0.000 2.443 28 Q HA -0.177 4.162 4.340 -0.001 0.000 0.337 28 Q C -2.436 173.606 176.000 0.069 0.000 1.401 28 Q CA -0.134 55.704 55.803 0.057 0.000 0.943 28 Q CB -1.174 27.583 28.738 0.031 0.000 1.177 28 Q HN 0.329 nan 8.270 nan 0.000 0.394 29 P HA -0.066 nan 4.420 nan 0.000 0.276 29 P C 0.126 177.451 177.300 0.043 0.000 1.252 29 P CA -0.117 63.020 63.100 0.062 0.000 0.802 29 P CB 0.912 32.653 31.700 0.069 0.000 1.035 30 Q N -0.047 119.775 119.800 0.037 0.000 2.096 30 Q HA -0.043 4.296 4.340 -0.001 0.000 0.197 30 Q C -0.119 175.898 176.000 0.029 0.000 0.964 30 Q CA 1.185 57.007 55.803 0.032 0.000 0.838 30 Q CB 0.266 29.025 28.738 0.035 0.000 0.906 30 Q HN 0.482 nan 8.270 nan 0.000 0.444 31 D N -1.507 118.913 120.400 0.034 0.000 2.533 31 D HA 0.639 5.278 4.640 -0.001 0.000 0.247 31 D C -1.397 174.922 176.300 0.031 0.000 1.056 31 D CA -0.403 53.613 54.000 0.027 0.000 1.054 31 D CB 1.791 42.612 40.800 0.035 0.000 1.400 31 D HN 0.213 nan 8.370 nan 0.000 0.533 32 A N -0.150 122.684 122.820 0.024 0.000 2.539 32 A HA 0.752 5.072 4.320 -0.001 0.000 0.296 32 A C -0.758 176.840 177.584 0.024 0.000 1.073 32 A CA -0.628 51.428 52.037 0.031 0.000 0.700 32 A CB 1.684 20.706 19.000 0.037 0.000 1.296 32 A HN 0.513 nan 8.150 nan 0.000 0.405 33 T N -0.929 113.643 114.554 0.029 0.000 2.900 33 T HA 0.836 5.186 4.350 -0.001 0.000 0.295 33 T C -0.176 174.539 174.700 0.024 0.000 1.044 33 T CA -0.046 62.068 62.100 0.024 0.000 0.995 33 T CB 1.508 70.392 68.868 0.026 0.000 1.072 33 T HN 1.575 nan 8.240 nan 0.000 0.473 34 T N -0.343 114.219 114.554 0.013 0.000 2.907 34 T HA 0.853 5.202 4.350 -0.001 0.000 0.290 34 T C -0.931 173.740 174.700 -0.048 0.000 1.066 34 T CA -0.930 61.169 62.100 -0.001 0.000 1.012 34 T CB 1.710 70.584 68.868 0.009 0.000 1.184 34 T HN 1.060 nan 8.240 nan 0.000 0.522 35 N N -1.337 117.297 118.700 -0.109 0.000 2.825 35 N HA 0.497 5.236 4.740 -0.001 0.000 0.253 35 N C -2.848 172.460 175.510 -0.336 0.000 1.426 35 N CA -1.950 50.913 53.050 -0.312 0.000 0.851 35 N CB 0.800 39.058 38.487 -0.381 0.000 1.470 35 N HN 0.232 nan 8.380 nan 0.000 0.517 36 P HA -0.122 nan 4.420 nan 0.000 0.217 36 P C 0.604 177.843 177.300 -0.103 0.000 1.148 36 P CA 1.623 64.561 63.100 -0.270 0.000 0.828 36 P CB 0.156 31.690 31.700 -0.276 0.000 0.783 37 S N -0.995 114.670 115.700 -0.060 0.000 2.387 37 S HA -0.032 4.437 4.470 -0.001 0.000 0.226 37 S C 1.808 176.440 174.600 0.053 0.000 1.026 37 S CA 0.933 59.188 58.200 0.091 0.000 0.972 37 S CB -0.923 62.417 63.200 0.233 0.000 0.814 37 S HN 0.142 nan 8.310 nan 0.000 0.477 38 L N 0.993 122.229 121.223 0.023 0.000 2.109 38 L HA 0.012 4.351 4.340 -0.001 0.000 0.207 38 L C 2.068 178.956 176.870 0.029 0.000 1.086 38 L CA 0.661 55.519 54.840 0.030 0.000 0.760 38 L CB -0.422 41.652 42.059 0.026 0.000 0.910 38 L HN 0.281 nan 8.230 nan 0.000 0.437 39 I N -0.234 120.342 120.570 0.010 0.000 2.394 39 I HA -0.232 3.937 4.170 -0.001 0.000 0.251 39 I C 2.435 178.576 176.117 0.040 0.000 1.136 39 I CA 1.270 62.587 61.300 0.027 0.000 1.425 39 I CB -0.611 37.385 38.000 -0.005 0.000 1.079 39 I HN 0.272 nan 8.210 nan 0.000 0.425 40 L N 1.332 122.572 121.223 0.030 0.000 2.109 40 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 40 L C 2.027 178.918 176.870 0.036 0.000 1.086 40 L CA 1.756 56.618 54.840 0.036 0.000 0.760 40 L CB -0.721 41.363 42.059 0.041 0.000 0.910 40 L HN 0.133 nan 8.230 nan 0.000 0.437 41 N N 0.329 119.048 118.700 0.032 0.000 2.142 41 N HA -0.080 4.659 4.740 -0.001 0.000 0.186 41 N C 1.858 177.364 175.510 -0.007 0.000 1.023 41 N CA 1.480 54.540 53.050 0.016 0.000 0.852 41 N CB -0.531 37.968 38.487 0.019 0.000 0.998 41 N HN 0.500 nan 8.380 nan 0.000 0.424 42 A N 0.862 123.690 122.820 0.013 0.000 1.933 42 A HA 0.049 4.369 4.320 -0.001 0.000 0.218 42 A C 2.244 179.857 177.584 0.048 0.000 1.175 42 A CA 1.728 53.765 52.037 -0.001 0.000 0.628 42 A CB -0.749 18.354 19.000 0.173 0.000 0.814 42 A HN 0.297 nan 8.150 nan 0.000 0.444 43 A N -0.824 122.051 122.820 0.092 0.000 2.121 43 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 43 A C 1.926 179.541 177.584 0.052 0.000 1.154 43 A CA 1.385 53.483 52.037 0.102 0.000 0.679 43 A CB -0.290 18.754 19.000 0.073 0.000 0.795 43 A HN 0.551 nan 8.150 nan 0.000 0.458 44 Q N -0.306 119.499 119.800 0.008 0.000 2.432 44 Q HA 0.168 4.508 4.340 -0.001 0.000 0.205 44 Q C 0.313 176.290 176.000 -0.039 0.000 0.945 44 Q CA 0.231 56.029 55.803 -0.007 0.000 0.924 44 Q CB -0.214 28.518 28.738 -0.009 0.000 1.016 44 Q HN 0.686 nan 8.270 nan 0.000 0.503 45 I N 5.004 125.512 120.570 -0.105 0.000 2.517 45 I HA -0.044 4.126 4.170 -0.001 0.000 0.285 45 I C -1.040 175.036 176.117 -0.068 0.000 1.106 45 I CA -1.183 60.012 61.300 -0.174 0.000 1.402 45 I CB 0.630 38.342 38.000 -0.481 0.000 1.399 45 I HN -0.074 nan 8.210 nan 0.000 0.535 46 P HA -0.206 nan 4.420 nan 0.000 0.217 46 P C 0.932 178.266 177.300 0.057 0.000 1.148 46 P CA 1.464 64.573 63.100 0.015 0.000 0.828 46 P CB 0.302 32.005 31.700 0.004 0.000 0.783 47 E N -1.251 118.989 120.200 0.067 0.000 2.204 47 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 47 E C 1.577 178.355 176.600 0.297 0.000 0.989 47 E CA 0.855 57.346 56.400 0.151 0.000 0.824 47 E CB -0.835 28.961 29.700 0.160 0.000 0.756 47 E HN 0.356 nan 8.360 nan 0.000 0.477 48 Y N -0.075 120.225 120.300 0.000 0.000 2.529 48 Y HA 0.100 4.649 4.550 -0.001 0.000 0.290 48 Y C 1.959 177.857 175.900 -0.003 0.000 1.177 48 Y CA -0.026 58.072 58.100 -0.003 0.000 1.305 48 Y CB -0.198 38.261 38.460 -0.003 0.000 1.047 48 Y HN -0.076 nan 8.280 nan 0.000 0.522 49 R N 1.263 121.850 120.500 0.146 0.000 2.091 49 R HA -0.157 4.182 4.340 -0.001 0.000 0.238 49 R C 1.875 178.204 176.300 0.047 0.000 1.136 49 R CA 1.680 57.828 56.100 0.079 0.000 0.959 49 R CB -0.187 30.148 30.300 0.059 0.000 0.856 49 R HN 0.185 nan 8.270 nan 0.000 0.437 50 K N -0.100 120.323 120.400 0.037 0.000 2.103 50 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 50 K C 1.993 178.583 176.600 -0.017 0.000 1.048 50 K CA 1.737 58.029 56.287 0.008 0.000 0.930 50 K CB -0.223 32.277 32.500 0.000 0.000 0.716 50 K HN 0.214 nan 8.250 nan 0.000 0.444 51 L N 0.597 121.793 121.223 -0.044 0.000 2.093 51 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 51 L C 2.279 179.120 176.870 -0.048 0.000 1.085 51 L CA 1.030 55.816 54.840 -0.091 0.000 0.755 51 L CB -0.475 41.470 42.059 -0.190 0.000 0.904 51 L HN 0.164 nan 8.230 nan 0.000 0.435 52 I N -0.216 120.351 120.570 -0.005 0.000 2.233 52 I HA -0.236 3.933 4.170 -0.001 0.000 0.243 52 I C 2.044 178.171 176.117 0.018 0.000 1.093 52 I CA 1.095 62.403 61.300 0.013 0.000 1.380 52 I CB -0.428 37.593 38.000 0.035 0.000 1.067 52 I HN 0.227 nan 8.210 nan 0.000 0.413 53 D N 0.677 121.089 120.400 0.019 0.000 2.178 53 D HA -0.215 4.424 4.640 -0.001 0.000 0.201 53 D C 1.806 178.124 176.300 0.031 0.000 0.980 53 D CA 1.192 55.207 54.000 0.025 0.000 0.842 53 D CB -0.369 40.444 40.800 0.022 0.000 0.948 53 D HN 0.413 nan 8.370 nan 0.000 0.472 54 D N 0.584 120.994 120.400 0.015 0.000 2.117 54 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 54 D C 1.938 178.272 176.300 0.057 0.000 0.982 54 D CA 1.031 55.044 54.000 0.021 0.000 0.828 54 D CB 0.324 41.107 40.800 -0.029 0.000 0.967 54 D HN 0.061 nan 8.370 nan 0.000 0.464 55 A N 0.680 123.515 122.820 0.025 0.000 1.858 55 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 55 A C 2.622 180.292 177.584 0.144 0.000 1.190 55 A CA 1.502 53.573 52.037 0.056 0.000 0.617 55 A CB -0.895 18.107 19.000 0.004 0.000 0.827 55 A HN 0.214 nan 8.150 nan 0.000 0.443 56 V N -0.101 119.868 119.914 0.092 0.000 2.295 56 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 56 V C 3.056 179.204 176.094 0.090 0.000 1.049 56 V CA 2.012 64.362 62.300 0.082 0.000 1.024 56 V CB -1.240 30.613 31.823 0.050 0.000 0.648 56 V HN 0.621 nan 8.190 nan 0.000 0.447 57 A N -1.230 121.646 122.820 0.094 0.000 1.933 57 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 57 A C 1.963 179.617 177.584 0.115 0.000 1.175 57 A CA 1.868 53.955 52.037 0.082 0.000 0.628 57 A CB -0.839 18.204 19.000 0.073 0.000 0.814 57 A HN 0.753 nan 8.150 nan 0.000 0.444 58 W N 0.531 121.817 121.300 -0.025 0.000 2.418 58 W HA 0.011 4.671 4.660 -0.001 0.000 0.292 58 W C 2.383 178.887 176.519 -0.026 0.000 1.213 58 W CA 1.749 59.077 57.345 -0.028 0.000 1.283 58 W CB -0.096 29.341 29.460 -0.038 0.000 1.119 58 W HN 0.343 nan 8.180 nan 0.000 0.542 59 A N 0.815 123.738 122.820 0.170 0.000 1.865 59 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 59 A C 1.924 179.421 177.584 -0.145 0.000 1.191 59 A CA 2.116 54.150 52.037 -0.006 0.000 0.623 59 A CB -0.843 18.225 19.000 0.114 0.000 0.826 59 A HN 0.351 nan 8.150 nan 0.000 0.444 60 K N -0.653 119.703 120.400 -0.073 0.000 2.281 60 K HA -0.117 4.202 4.320 -0.001 0.000 0.203 60 K C 1.946 178.467 176.600 -0.131 0.000 1.046 60 K CA 1.179 57.418 56.287 -0.080 0.000 0.938 60 K CB -0.035 32.443 32.500 -0.036 0.000 0.737 60 K HN 0.430 nan 8.250 nan 0.000 0.458 61 Q N -0.062 119.617 119.800 -0.201 0.000 2.398 61 Q HA -0.021 4.318 4.340 -0.001 0.000 0.204 61 Q C 1.607 177.415 176.000 -0.321 0.000 0.932 61 Q CA 0.782 56.445 55.803 -0.232 0.000 0.916 61 Q CB 0.559 29.158 28.738 -0.232 0.000 1.024 61 Q HN 0.332 nan 8.270 nan 0.000 0.504 62 Q N -0.126 119.413 119.800 -0.436 0.000 2.339 62 Q HA 0.080 4.420 4.340 -0.001 0.000 0.205 62 Q C 0.959 176.812 176.000 -0.245 0.000 0.925 62 Q CA 0.413 55.954 55.803 -0.437 0.000 0.898 62 Q CB 0.748 29.086 28.738 -0.667 0.000 1.013 62 Q HN 0.264 nan 8.270 nan 0.000 0.504 63 S N -0.983 114.605 115.700 -0.187 0.000 2.611 63 S HA 0.389 4.859 4.470 -0.001 0.000 0.268 63 S C -0.413 174.136 174.600 -0.086 0.000 1.156 63 S CA -0.829 57.302 58.200 -0.116 0.000 0.817 63 S CB 0.662 63.806 63.200 -0.094 0.000 1.122 63 S HN -0.011 nan 8.310 nan 0.000 0.466 64 N N 0.683 119.347 118.700 -0.061 0.000 2.203 64 N HA 0.176 4.915 4.740 -0.001 0.000 0.207 64 N C -0.992 174.498 175.510 -0.032 0.000 1.130 64 N CA 0.032 53.055 53.050 -0.045 0.000 0.861 64 N CB 0.211 38.675 38.487 -0.038 0.000 1.005 64 N HN 0.708 nan 8.380 nan 0.000 0.507 65 D N 1.025 121.406 120.400 -0.033 0.000 2.313 65 D HA 0.135 4.774 4.640 -0.001 0.000 0.239 65 D C 1.185 177.475 176.300 -0.017 0.000 1.142 65 D CA -0.290 53.697 54.000 -0.021 0.000 0.847 65 D CB 1.149 41.936 40.800 -0.021 0.000 1.082 65 D HN -0.107 nan 8.370 nan 0.000 0.480 66 R N 3.130 123.624 120.500 -0.010 0.000 2.105 66 R HA -0.178 4.161 4.340 -0.001 0.000 0.239 66 R C 1.649 177.951 176.300 0.002 0.000 1.135 66 R CA 1.467 57.565 56.100 -0.003 0.000 0.967 66 R CB -0.025 30.275 30.300 0.000 0.000 0.861 66 R HN 0.553 nan 8.270 nan 0.000 0.442 67 A N 0.512 123.334 122.820 0.002 0.000 1.877 67 A HA -0.232 4.087 4.320 -0.001 0.000 0.216 67 A C 2.048 179.637 177.584 0.009 0.000 1.186 67 A CA 1.440 53.482 52.037 0.007 0.000 0.620 67 A CB -0.566 18.438 19.000 0.006 0.000 0.822 67 A HN 0.472 nan 8.150 nan 0.000 0.443 68 Q N -0.847 118.954 119.800 0.003 0.000 2.119 68 Q HA -0.208 4.131 4.340 -0.001 0.000 0.201 68 Q C 2.247 178.253 176.000 0.009 0.000 0.972 68 Q CA 1.492 57.297 55.803 0.003 0.000 0.847 68 Q CB -0.115 28.615 28.738 -0.013 0.000 0.903 68 Q HN 0.801 nan 8.270 nan 0.000 0.433 69 Q N 0.039 119.840 119.800 0.001 0.000 2.084 69 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 69 Q C 2.064 178.084 176.000 0.034 0.000 0.978 69 Q CA 1.408 57.216 55.803 0.009 0.000 0.844 69 Q CB -0.053 28.684 28.738 -0.002 0.000 0.898 69 Q HN 0.459 nan 8.270 nan 0.000 0.426 70 I N -0.229 120.358 120.570 0.028 0.000 2.252 70 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 70 I C 2.113 178.255 176.117 0.040 0.000 1.102 70 I CA 0.791 62.111 61.300 0.033 0.000 1.385 70 I CB -0.169 37.847 38.000 0.026 0.000 1.064 70 I HN 0.046 nan 8.210 nan 0.000 0.414 71 V N 0.458 120.396 119.914 0.040 0.000 2.379 71 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 71 V C 2.014 178.149 176.094 0.069 0.000 1.044 71 V CA 1.777 64.103 62.300 0.045 0.000 1.036 71 V CB -0.578 31.267 31.823 0.038 0.000 0.664 71 V HN 0.356 nan 8.190 nan 0.000 0.453 72 D N 0.484 120.942 120.400 0.097 0.000 2.144 72 D HA -0.079 4.560 4.640 -0.001 0.000 0.200 72 D C 2.199 178.631 176.300 0.219 0.000 0.978 72 D CA 1.595 55.713 54.000 0.197 0.000 0.833 72 D CB -0.194 40.725 40.800 0.199 0.000 0.961 72 D HN 0.422 nan 8.370 nan 0.000 0.470 73 A N 0.367 123.276 122.820 0.149 0.000 1.929 73 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 73 A C 2.313 179.925 177.584 0.047 0.000 1.176 73 A CA 2.215 54.322 52.037 0.115 0.000 0.628 73 A CB -0.848 18.206 19.000 0.089 0.000 0.816 73 A HN 0.370 nan 8.150 nan 0.000 0.444 74 T N -2.203 112.373 114.554 0.036 0.000 2.857 74 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 74 T C 1.347 176.037 174.700 -0.017 0.000 1.048 74 T CA 1.441 63.547 62.100 0.010 0.000 1.139 74 T CB -0.398 68.480 68.868 0.016 0.000 0.874 74 T HN 0.312 nan 8.240 nan 0.000 0.455 75 D N 1.355 121.747 120.400 -0.013 0.000 2.097 75 D HA -0.003 4.636 4.640 -0.001 0.000 0.197 75 D C 2.140 178.355 176.300 -0.142 0.000 0.984 75 D CA 1.101 55.066 54.000 -0.057 0.000 0.826 75 D CB -0.312 40.472 40.800 -0.027 0.000 0.973 75 D HN 0.307 nan 8.370 nan 0.000 0.460 76 K N 0.618 120.926 120.400 -0.153 0.000 2.103 76 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 76 K C 1.937 178.390 176.600 -0.245 0.000 1.048 76 K CA 0.493 56.598 56.287 -0.304 0.000 0.930 76 K CB -0.569 31.740 32.500 -0.318 0.000 0.716 76 K HN 0.039 nan 8.250 nan 0.000 0.444 77 L N 0.254 121.396 121.223 -0.136 0.000 2.046 77 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 77 L C 2.028 178.825 176.870 -0.121 0.000 1.077 77 L CA 2.212 56.987 54.840 -0.107 0.000 0.747 77 L CB -1.056 40.977 42.059 -0.044 0.000 0.896 77 L HN 0.212 nan 8.230 nan 0.000 0.432 78 A N -1.242 121.510 122.820 -0.113 0.000 1.902 78 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 78 A C 2.242 179.735 177.584 -0.153 0.000 1.181 78 A CA 1.944 53.924 52.037 -0.096 0.000 0.623 78 A CB -1.029 17.927 19.000 -0.074 0.000 0.818 78 A HN 0.310 nan 8.150 nan 0.000 0.443 79 V N 0.784 120.517 119.914 -0.302 0.000 2.453 79 V HA -0.205 3.915 4.120 -0.001 0.000 0.247 79 V C 2.221 178.083 176.094 -0.387 0.000 1.048 79 V CA 1.984 63.942 62.300 -0.570 0.000 1.049 79 V CB -0.962 30.360 31.823 -0.835 0.000 0.672 79 V HN 0.522 nan 8.190 nan 0.000 0.457 80 N N 0.345 118.865 118.700 -0.300 0.000 2.142 80 N HA -0.041 4.698 4.740 -0.001 0.000 0.186 80 N C 1.716 177.101 175.510 -0.208 0.000 1.023 80 N CA 1.406 54.309 53.050 -0.245 0.000 0.852 80 N CB -0.301 38.048 38.487 -0.229 0.000 0.998 80 N HN 0.425 nan 8.380 nan 0.000 0.424 81 I N 0.126 120.584 120.570 -0.186 0.000 2.394 81 I HA -0.119 4.051 4.170 -0.001 0.000 0.251 81 I C 2.219 178.295 176.117 -0.069 0.000 1.136 81 I CA 0.999 62.195 61.300 -0.174 0.000 1.425 81 I CB -0.398 37.559 38.000 -0.070 0.000 1.079 81 I HN 0.141 nan 8.210 nan 0.000 0.425 82 G N 0.698 109.494 108.800 -0.007 0.000 2.421 82 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.217 82 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.217 82 G C 1.531 176.496 174.900 0.109 0.000 1.143 82 G CA 0.216 45.386 45.100 0.117 0.000 0.784 82 G HN 0.123 nan 8.290 nan 0.000 0.541 83 L N 0.807 122.058 121.223 0.045 0.000 2.056 83 L HA 0.043 4.382 4.340 -0.001 0.000 0.207 83 L C 2.707 179.562 176.870 -0.025 0.000 1.078 83 L CA 1.230 56.080 54.840 0.017 0.000 0.749 83 L CB -0.607 41.416 42.059 -0.060 0.000 0.901 83 L HN 0.143 nan 8.230 nan 0.000 0.433 84 E N -0.482 119.675 120.200 -0.071 0.000 2.106 84 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 84 E C 2.380 178.965 176.600 -0.025 0.000 0.984 84 E CA 1.089 57.444 56.400 -0.076 0.000 0.806 84 E CB -0.152 29.451 29.700 -0.161 0.000 0.750 84 E HN 0.477 nan 8.360 nan 0.000 0.458 85 I N 0.691 121.258 120.570 -0.006 0.000 2.353 85 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 85 I C 2.338 178.462 176.117 0.012 0.000 1.119 85 I CA 0.626 61.938 61.300 0.020 0.000 1.417 85 I CB -0.199 37.824 38.000 0.037 0.000 1.078 85 I HN 0.021 nan 8.210 nan 0.000 0.421 86 L N 0.569 121.796 121.223 0.007 0.000 2.265 86 L HA -0.193 4.147 4.340 -0.001 0.000 0.215 86 L C 2.253 179.120 176.870 -0.005 0.000 1.117 86 L CA 1.263 56.101 54.840 -0.004 0.000 0.782 86 L CB -0.446 41.609 42.059 -0.007 0.000 0.914 86 L HN 0.205 nan 8.230 nan 0.000 0.441 87 K N -0.161 120.236 120.400 -0.004 0.000 2.365 87 K HA -0.017 4.303 4.320 -0.001 0.000 0.199 87 K C 1.569 178.168 176.600 -0.001 0.000 1.045 87 K CA 0.784 57.068 56.287 -0.006 0.000 0.962 87 K CB 0.170 32.664 32.500 -0.010 0.000 0.759 87 K HN 0.325 nan 8.250 nan 0.000 0.469 88 L N 0.247 121.473 121.223 0.004 0.000 2.731 88 L HA 0.154 4.493 4.340 -0.001 0.000 0.240 88 L C 0.077 176.954 176.870 0.012 0.000 1.120 88 L CA -0.410 54.435 54.840 0.009 0.000 0.913 88 L CB 0.911 42.980 42.059 0.017 0.000 1.213 88 L HN -0.113 nan 8.230 nan 0.000 0.515 89 V N -3.686 116.233 119.914 0.009 0.000 2.680 89 V HA 0.479 4.599 4.120 -0.001 0.000 0.309 89 V C -2.010 174.084 176.094 0.001 0.000 1.052 89 V CA -1.409 60.897 62.300 0.010 0.000 0.908 89 V CB 1.703 33.535 31.823 0.015 0.000 1.001 89 V HN -0.133 nan 8.190 nan 0.000 0.431 90 P HA 0.179 nan 4.420 nan 0.000 0.231 90 P C 0.810 178.106 177.300 -0.006 0.000 1.168 90 P CA 1.044 64.143 63.100 -0.001 0.000 0.779 90 P CB 0.535 32.237 31.700 0.005 0.000 0.844 91 G N 0.382 109.180 108.800 -0.003 0.000 3.182 91 G HA2 0.322 4.282 3.960 -0.001 0.000 0.167 91 G HA3 0.322 4.282 3.960 -0.001 0.000 0.167 91 G C -0.043 174.835 174.900 -0.037 0.000 1.537 91 G CA -0.469 44.626 45.100 -0.008 0.000 1.046 91 G HN 0.029 nan 8.290 nan 0.000 0.580 92 R N -1.230 119.246 120.500 -0.039 0.000 2.758 92 R HA 0.610 4.949 4.340 -0.001 0.000 0.265 92 R C -1.339 174.918 176.300 -0.072 0.000 1.016 92 R CA -0.650 55.399 56.100 -0.085 0.000 1.040 92 R CB 1.984 32.220 30.300 -0.108 0.000 1.152 92 R HN 0.341 nan 8.270 nan 0.000 0.503 93 I N -0.208 120.291 120.570 -0.119 0.000 2.509 93 I HA 0.275 4.444 4.170 -0.001 0.000 0.293 93 I C -0.971 175.087 176.117 -0.098 0.000 1.020 93 I CA -0.067 61.181 61.300 -0.086 0.000 1.088 93 I CB 2.279 40.228 38.000 -0.085 0.000 1.267 93 I HN 0.407 nan 8.210 nan 0.000 0.430 94 S N 4.592 120.269 115.700 -0.039 0.000 2.433 94 S HA 0.647 5.116 4.470 -0.001 0.000 0.310 94 S C -0.561 174.039 174.600 -0.001 0.000 1.097 94 S CA -0.439 57.745 58.200 -0.027 0.000 1.103 94 S CB 0.885 64.085 63.200 0.000 0.000 0.992 94 S HN 0.686 nan 8.310 nan 0.000 0.469 95 T N 2.845 117.406 114.554 0.011 0.000 2.812 95 T HA 0.344 4.694 4.350 -0.001 0.000 0.282 95 T C -0.478 174.226 174.700 0.007 0.000 0.990 95 T CA -0.620 61.505 62.100 0.043 0.000 0.960 95 T CB 1.479 70.445 68.868 0.163 0.000 0.948 95 T HN 0.591 nan 8.240 nan 0.000 0.438 96 E N 2.611 122.791 120.200 -0.033 0.000 2.227 96 E HA 0.465 4.814 4.350 -0.001 0.000 0.282 96 E C 0.352 176.926 176.600 -0.043 0.000 1.015 96 E CA -0.844 55.524 56.400 -0.054 0.000 0.823 96 E CB 0.873 30.493 29.700 -0.133 0.000 1.081 96 E HN 0.544 nan 8.360 nan 0.000 0.396 97 V N 1.568 121.468 119.914 -0.023 0.000 3.185 97 V HA 0.096 4.215 4.120 -0.001 0.000 0.305 97 V C 0.489 176.577 176.094 -0.012 0.000 1.090 97 V CA -0.816 61.476 62.300 -0.013 0.000 1.107 97 V CB 0.954 32.773 31.823 -0.008 0.000 1.061 97 V HN 0.722 nan 8.190 nan 0.000 0.480 98 D N 1.938 122.338 120.400 0.000 0.000 2.502 98 D HA 0.132 4.772 4.640 -0.001 0.000 0.249 98 D C 1.080 177.397 176.300 0.028 0.000 1.188 98 D CA 0.864 54.873 54.000 0.015 0.000 0.890 98 D CB 1.365 42.177 40.800 0.021 0.000 1.140 98 D HN 0.902 nan 8.370 nan 0.000 0.505 99 A N 5.299 128.153 122.820 0.057 0.000 2.070 99 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 99 A C 2.028 179.646 177.584 0.056 0.000 1.159 99 A CA 0.901 52.986 52.037 0.079 0.000 0.656 99 A CB -0.142 18.968 19.000 0.183 0.000 0.800 99 A HN 0.685 nan 8.150 nan 0.000 0.453 100 R N -0.539 120.001 120.500 0.067 0.000 2.285 100 R HA 0.043 4.382 4.340 -0.001 0.000 0.213 100 R C 0.723 177.068 176.300 0.075 0.000 1.068 100 R CA 0.786 56.934 56.100 0.080 0.000 1.004 100 R CB -0.296 30.047 30.300 0.072 0.000 0.873 100 R HN 0.515 nan 8.270 nan 0.000 0.467 101 L N -0.405 120.843 121.223 0.042 0.000 2.667 101 L HA 0.168 4.507 4.340 -0.001 0.000 0.232 101 L C 1.359 178.224 176.870 -0.009 0.000 1.138 101 L CA -0.070 54.789 54.840 0.033 0.000 0.921 101 L CB 0.425 42.496 42.059 0.020 0.000 1.180 101 L HN 0.005 nan 8.230 nan 0.000 0.487 102 S N -0.170 115.480 115.700 -0.083 0.000 2.440 102 S HA -0.150 4.319 4.470 -0.001 0.000 0.238 102 S C 1.005 175.373 174.600 -0.387 0.000 1.010 102 S CA 1.444 59.475 58.200 -0.281 0.000 0.972 102 S CB -0.249 62.668 63.200 -0.473 0.000 0.774 102 S HN 0.474 nan 8.310 nan 0.000 0.501 103 Y N 0.467 120.790 120.300 0.038 0.000 2.681 103 Y HA 0.413 4.962 4.550 -0.001 0.000 0.267 103 Y C 0.126 176.050 175.900 0.040 0.000 1.166 103 Y CA -0.920 57.207 58.100 0.045 0.000 1.209 103 Y CB 0.445 38.934 38.460 0.048 0.000 1.161 103 Y HN 0.030 nan 8.280 nan 0.000 0.534 104 D N -0.592 119.879 120.400 0.117 0.000 2.469 104 D HA 0.182 4.821 4.640 -0.001 0.000 0.251 104 D C 0.700 177.021 176.300 0.034 0.000 1.173 104 D CA 0.027 54.076 54.000 0.081 0.000 0.882 104 D CB 1.644 42.488 40.800 0.072 0.000 1.129 104 D HN 0.044 nan 8.370 nan 0.000 0.549 105 T N 2.358 116.928 114.554 0.027 0.000 2.674 105 T HA -0.139 4.210 4.350 -0.001 0.000 0.265 105 T C 1.379 176.073 174.700 -0.011 0.000 1.039 105 T CA 1.019 63.113 62.100 -0.010 0.000 1.150 105 T CB 0.207 69.064 68.868 -0.018 0.000 0.864 105 T HN 0.339 nan 8.240 nan 0.000 0.427 106 E N 1.287 121.490 120.200 0.005 0.000 2.110 106 E HA 0.034 4.384 4.350 -0.001 0.000 0.193 106 E C 2.371 178.974 176.600 0.005 0.000 0.988 106 E CA 1.118 57.520 56.400 0.003 0.000 0.804 106 E CB -0.716 28.991 29.700 0.011 0.000 0.745 106 E HN 0.512 nan 8.360 nan 0.000 0.458 107 A N 0.271 123.098 122.820 0.012 0.000 1.969 107 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 107 A C 2.413 180.000 177.584 0.005 0.000 1.169 107 A CA 1.561 53.606 52.037 0.014 0.000 0.635 107 A CB -0.360 18.654 19.000 0.024 0.000 0.810 107 A HN 0.183 nan 8.150 nan 0.000 0.445 108 S N -0.209 115.489 115.700 -0.004 0.000 2.383 108 S HA -0.045 4.424 4.470 -0.001 0.000 0.227 108 S C 1.777 176.366 174.600 -0.017 0.000 1.026 108 S CA 1.238 59.429 58.200 -0.015 0.000 0.981 108 S CB -0.407 62.774 63.200 -0.032 0.000 0.818 108 S HN 0.555 nan 8.310 nan 0.000 0.472 109 I N 1.652 122.211 120.570 -0.019 0.000 2.226 109 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 109 I C 2.693 178.805 176.117 -0.008 0.000 1.100 109 I CA 1.073 62.361 61.300 -0.019 0.000 1.374 109 I CB -0.489 37.498 38.000 -0.022 0.000 1.057 109 I HN 0.258 nan 8.210 nan 0.000 0.413 110 A N 0.719 123.538 122.820 -0.002 0.000 1.877 110 A HA -0.274 4.045 4.320 -0.001 0.000 0.216 110 A C 2.281 179.870 177.584 0.008 0.000 1.186 110 A CA 2.053 54.093 52.037 0.005 0.000 0.620 110 A CB -0.493 18.512 19.000 0.009 0.000 0.822 110 A HN 0.219 nan 8.150 nan 0.000 0.443 111 K N 0.070 120.474 120.400 0.007 0.000 2.097 111 K HA 0.035 4.355 4.320 -0.001 0.000 0.206 111 K C 1.989 178.595 176.600 0.009 0.000 1.049 111 K CA 1.550 57.843 56.287 0.010 0.000 0.933 111 K CB -0.587 31.918 32.500 0.008 0.000 0.717 111 K HN 0.349 nan 8.250 nan 0.000 0.442 112 A N 0.741 123.562 122.820 0.003 0.000 1.902 112 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 112 A C 1.943 179.534 177.584 0.012 0.000 1.181 112 A CA 1.789 53.828 52.037 0.004 0.000 0.623 112 A CB -0.417 18.577 19.000 -0.010 0.000 0.818 112 A HN 0.333 nan 8.150 nan 0.000 0.443 113 K N -1.026 119.379 120.400 0.008 0.000 2.211 113 K HA -0.133 4.187 4.320 -0.001 0.000 0.203 113 K C 2.279 178.893 176.600 0.024 0.000 1.050 113 K CA 1.341 57.635 56.287 0.013 0.000 0.945 113 K CB -0.076 32.429 32.500 0.008 0.000 0.732 113 K HN 0.347 nan 8.250 nan 0.000 0.451 114 R N 1.442 121.957 120.500 0.024 0.000 2.062 114 R HA -0.017 4.322 4.340 -0.001 0.000 0.229 114 R C 1.905 178.219 176.300 0.023 0.000 1.128 114 R CA 1.241 57.359 56.100 0.030 0.000 0.960 114 R CB -0.538 29.780 30.300 0.030 0.000 0.855 114 R HN 0.092 nan 8.270 nan 0.000 0.432 115 L N 0.070 121.307 121.223 0.024 0.000 2.083 115 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 115 L C 2.174 179.112 176.870 0.114 0.000 1.083 115 L CA 0.819 55.676 54.840 0.029 0.000 0.752 115 L CB -0.452 41.645 42.059 0.063 0.000 0.899 115 L HN 0.223 nan 8.230 nan 0.000 0.433 116 I N 0.308 120.944 120.570 0.111 0.000 2.252 116 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 116 I C 2.566 178.741 176.117 0.096 0.000 1.102 116 I CA 1.457 62.830 61.300 0.121 0.000 1.385 116 I CB -0.802 37.224 38.000 0.043 0.000 1.064 116 I HN 0.309 nan 8.210 nan 0.000 0.414 117 K N 1.149 121.581 120.400 0.054 0.000 2.057 117 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 117 K C 2.178 178.791 176.600 0.022 0.000 1.049 117 K CA 1.148 57.460 56.287 0.042 0.000 0.931 117 K CB -0.035 32.492 32.500 0.045 0.000 0.714 117 K HN 0.224 nan 8.250 nan 0.000 0.440 118 L N -0.200 121.003 121.223 -0.033 0.000 2.083 118 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 118 L C 2.243 178.995 176.870 -0.198 0.000 1.083 118 L CA 1.322 56.058 54.840 -0.173 0.000 0.752 118 L CB -0.601 41.267 42.059 -0.317 0.000 0.899 118 L HN 0.236 nan 8.230 nan 0.000 0.433 119 Y N 0.619 120.858 120.300 -0.102 0.000 2.200 119 Y HA -0.170 4.379 4.550 -0.001 0.000 0.290 119 Y C 2.570 178.425 175.900 -0.075 0.000 1.137 119 Y CA 1.222 59.264 58.100 -0.097 0.000 1.163 119 Y CB -0.401 38.009 38.460 -0.083 0.000 0.988 119 Y HN 0.250 nan 8.280 nan 0.000 0.518 120 N N 0.050 118.815 118.700 0.108 0.000 2.223 120 N HA -0.151 4.589 4.740 -0.001 0.000 0.185 120 N C 1.187 176.714 175.510 0.028 0.000 1.016 120 N CA 1.411 54.492 53.050 0.053 0.000 0.863 120 N CB -0.410 38.100 38.487 0.039 0.000 0.983 120 N HN 0.336 nan 8.380 nan 0.000 0.429 121 D N 0.238 120.645 120.400 0.011 0.000 2.264 121 D HA -0.005 4.634 4.640 -0.001 0.000 0.208 121 D C 1.173 177.462 176.300 -0.018 0.000 0.966 121 D CA 0.579 54.584 54.000 0.007 0.000 0.864 121 D CB -0.063 40.744 40.800 0.012 0.000 0.933 121 D HN 0.247 nan 8.370 nan 0.000 0.499 122 A N -0.759 122.036 122.820 -0.040 0.000 2.307 122 A HA 0.485 4.804 4.320 -0.001 0.000 0.218 122 A C 1.743 179.324 177.584 -0.006 0.000 1.228 122 A CA 0.856 52.865 52.037 -0.046 0.000 0.857 122 A CB -0.026 18.924 19.000 -0.083 0.000 0.897 122 A HN 0.204 nan 8.150 nan 0.000 0.495 123 G N -0.749 108.055 108.800 0.008 0.000 2.199 123 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.254 123 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.254 123 G C 0.077 174.984 174.900 0.012 0.000 0.982 123 G CA 0.180 45.286 45.100 0.009 0.000 0.632 123 G HN 0.335 nan 8.290 nan 0.000 0.529 124 I N 2.675 123.264 120.570 0.032 0.000 2.416 124 I HA 0.373 4.542 4.170 -0.001 0.000 0.288 124 I C 1.321 177.434 176.117 -0.008 0.000 1.051 124 I CA -0.155 61.155 61.300 0.017 0.000 1.375 124 I CB 0.739 38.775 38.000 0.059 0.000 1.407 124 I HN 0.421 nan 8.210 nan 0.000 0.516 125 S N 5.047 120.723 115.700 -0.041 0.000 2.652 125 S HA 0.283 4.753 4.470 -0.001 0.000 0.270 125 S C 0.921 175.462 174.600 -0.097 0.000 1.243 125 S CA -0.704 57.465 58.200 -0.052 0.000 0.999 125 S CB 0.950 64.123 63.200 -0.045 0.000 0.973 125 S HN 0.532 nan 8.310 nan 0.000 0.544 126 N N 1.864 120.509 118.700 -0.092 0.000 2.272 126 N HA -0.120 4.619 4.740 -0.001 0.000 0.185 126 N C 1.059 176.466 175.510 -0.171 0.000 1.014 126 N CA 1.441 54.414 53.050 -0.128 0.000 0.870 126 N CB -0.559 37.870 38.487 -0.097 0.000 0.975 126 N HN 0.865 nan 8.380 nan 0.000 0.433 127 D N -0.344 119.970 120.400 -0.144 0.000 2.371 127 D HA -0.090 4.550 4.640 -0.001 0.000 0.221 127 D C 1.028 177.219 176.300 -0.181 0.000 0.986 127 D CA 0.570 54.473 54.000 -0.162 0.000 0.899 127 D CB -0.046 40.693 40.800 -0.102 0.000 0.902 127 D HN 0.142 nan 8.370 nan 0.000 0.530 128 R N -0.195 120.193 120.500 -0.188 0.000 2.397 128 R HA 0.345 4.684 4.340 -0.001 0.000 0.241 128 R C 0.113 176.250 176.300 -0.271 0.000 0.914 128 R CA -0.147 55.838 56.100 -0.192 0.000 1.071 128 R CB 0.868 31.075 30.300 -0.156 0.000 1.116 128 R HN 0.269 nan 8.270 nan 0.000 0.524 129 I N 0.827 121.204 120.570 -0.321 0.000 2.646 129 I HA 0.364 4.533 4.170 -0.001 0.000 0.299 129 I C -0.434 175.506 176.117 -0.294 0.000 1.036 129 I CA -0.743 60.330 61.300 -0.379 0.000 1.074 129 I CB 2.271 39.963 38.000 -0.515 0.000 1.258 129 I HN -0.301 nan 8.210 nan 0.000 0.430 130 L N 5.832 126.917 121.223 -0.229 0.000 2.372 130 L HA 0.500 4.839 4.340 -0.001 0.000 0.274 130 L C -0.425 176.387 176.870 -0.098 0.000 0.988 130 L CA -0.653 54.091 54.840 -0.160 0.000 0.833 130 L CB 1.458 43.458 42.059 -0.099 0.000 1.236 130 L HN 0.405 nan 8.230 nan 0.000 0.410 134 A N 0.580 123.383 122.820 -0.027 0.000 2.462 134 A HA 0.495 4.815 4.320 -0.001 0.000 0.243 134 A C 0.648 178.184 177.584 -0.081 0.000 1.076 134 A CA 0.014 52.024 52.037 -0.046 0.000 0.773 134 A CB 0.267 19.221 19.000 -0.077 0.000 1.010 134 A HN 0.659 nan 8.150 nan 0.000 0.493 135 S N 1.774 117.434 115.700 -0.068 0.000 3.227 135 S HA 0.154 4.623 4.470 -0.001 0.000 0.249 135 S C 0.885 175.469 174.600 -0.027 0.000 1.322 135 S CA 0.340 58.505 58.200 -0.058 0.000 1.253 135 S CB -1.197 61.981 63.200 -0.036 0.000 1.076 135 S HN 0.965 nan 8.310 nan 0.000 0.471 136 T N -1.887 112.628 114.554 -0.065 0.000 2.824 136 T HA 0.191 4.541 4.350 -0.001 0.000 0.277 136 T C 0.952 175.635 174.700 -0.028 0.000 0.975 136 T CA -0.912 61.196 62.100 0.014 0.000 0.966 136 T CB 0.728 69.550 68.868 -0.077 0.000 1.054 136 T HN 0.539 nan 8.240 nan 0.000 0.533 137 W N 0.776 121.972 121.300 -0.174 0.000 2.363 137 W HA -0.173 4.486 4.660 -0.001 0.000 0.296 137 W C 1.669 178.062 176.519 -0.209 0.000 1.212 137 W CA 1.422 58.528 57.345 -0.398 0.000 1.260 137 W CB -0.225 29.057 29.460 -0.297 0.000 1.131 137 W HN 0.707 nan 8.180 nan 0.000 0.530 138 Q N -0.112 119.700 119.800 0.019 0.000 2.119 138 Q HA -0.046 4.293 4.340 -0.001 0.000 0.201 138 Q C 2.528 178.436 176.000 -0.153 0.000 0.972 138 Q CA 2.101 57.875 55.803 -0.049 0.000 0.847 138 Q CB -1.188 27.595 28.738 0.075 0.000 0.903 138 Q HN 0.328 nan 8.270 nan 0.000 0.433 139 G N 0.047 108.750 108.800 -0.161 0.000 2.403 139 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 139 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 139 G C 1.392 176.165 174.900 -0.211 0.000 1.154 139 G CA 0.423 45.427 45.100 -0.160 0.000 0.784 139 G HN 0.292 nan 8.290 nan 0.000 0.538 140 I N 0.201 120.585 120.570 -0.309 0.000 2.252 140 I HA -0.110 4.060 4.170 -0.001 0.000 0.245 140 I C 2.894 178.752 176.117 -0.431 0.000 1.102 140 I CA 0.700 61.768 61.300 -0.386 0.000 1.385 140 I CB -0.102 37.574 38.000 -0.540 0.000 1.064 140 I HN 0.014 nan 8.210 nan 0.000 0.414 141 R N 0.877 121.056 120.500 -0.535 0.000 2.115 141 R HA -0.036 4.303 4.340 -0.001 0.000 0.230 141 R C 2.298 178.449 176.300 -0.248 0.000 1.111 141 R CA 1.342 57.175 56.100 -0.444 0.000 0.976 141 R CB -0.652 29.369 30.300 -0.466 0.000 0.870 141 R HN 0.366 nan 8.270 nan 0.000 0.445 142 A N 1.384 124.083 122.820 -0.201 0.000 1.873 142 A HA -0.033 4.287 4.320 -0.001 0.000 0.215 142 A C 2.418 179.932 177.584 -0.116 0.000 1.186 142 A CA 1.648 53.609 52.037 -0.127 0.000 0.616 142 A CB -0.578 18.362 19.000 -0.100 0.000 0.823 142 A HN 0.314 nan 8.150 nan 0.000 0.442 143 A N -0.279 122.461 122.820 -0.133 0.000 1.902 143 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 143 A C 2.024 179.548 177.584 -0.101 0.000 1.181 143 A CA 1.924 53.898 52.037 -0.104 0.000 0.623 143 A CB -0.594 18.343 19.000 -0.106 0.000 0.818 143 A HN 0.695 nan 8.150 nan 0.000 0.443 144 E N -0.880 119.236 120.200 -0.140 0.000 2.085 144 E HA -0.308 4.042 4.350 -0.001 0.000 0.194 144 E C 2.164 178.711 176.600 -0.087 0.000 0.994 144 E CA 1.608 57.934 56.400 -0.124 0.000 0.801 144 E CB -0.122 29.476 29.700 -0.170 0.000 0.743 144 E HN 0.615 nan 8.360 nan 0.000 0.453 145 Q N 0.550 120.296 119.800 -0.089 0.000 2.083 145 Q HA -0.083 4.256 4.340 -0.001 0.000 0.198 145 Q C 2.137 178.108 176.000 -0.048 0.000 0.969 145 Q CA 1.365 57.130 55.803 -0.063 0.000 0.838 145 Q CB -0.235 28.466 28.738 -0.062 0.000 0.900 145 Q HN 0.398 nan 8.270 nan 0.000 0.436 146 L N 0.432 121.625 121.223 -0.051 0.000 2.046 146 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 146 L C 2.363 179.213 176.870 -0.033 0.000 1.077 146 L CA 1.371 56.187 54.840 -0.040 0.000 0.747 146 L CB -0.518 41.516 42.059 -0.043 0.000 0.896 146 L HN 0.252 nan 8.230 nan 0.000 0.432 147 E N 0.495 120.677 120.200 -0.030 0.000 2.110 147 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 147 E C 2.101 178.694 176.600 -0.011 0.000 0.988 147 E CA 1.175 57.568 56.400 -0.012 0.000 0.804 147 E CB -0.132 29.567 29.700 -0.001 0.000 0.745 147 E HN 0.504 nan 8.360 nan 0.000 0.458 148 K N 0.563 120.951 120.400 -0.020 0.000 2.283 148 K HA -0.084 4.236 4.320 -0.001 0.000 0.202 148 K C 1.458 178.049 176.600 -0.015 0.000 1.048 148 K CA 0.732 57.009 56.287 -0.016 0.000 0.948 148 K CB 0.069 32.556 32.500 -0.021 0.000 0.742 148 K HN 0.133 nan 8.250 nan 0.000 0.458 149 E N -0.508 119.681 120.200 -0.018 0.000 2.444 149 E HA 0.079 4.429 4.350 -0.001 0.000 0.191 149 E C 0.483 177.071 176.600 -0.020 0.000 1.041 149 E CA 0.116 56.505 56.400 -0.017 0.000 0.883 149 E CB 0.811 30.500 29.700 -0.018 0.000 1.024 149 E HN 0.415 nan 8.360 nan 0.000 0.470 150 G N 1.654 110.441 108.800 -0.021 0.000 2.157 150 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.248 150 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.248 150 G C 0.156 175.027 174.900 -0.048 0.000 0.979 150 G CA -0.192 44.891 45.100 -0.029 0.000 0.650 150 G HN 0.249 nan 8.290 nan 0.000 0.529 151 I N 1.636 122.178 120.570 -0.047 0.000 2.339 151 I HA 0.286 4.456 4.170 -0.001 0.000 0.290 151 I C -0.230 175.842 176.117 -0.075 0.000 0.994 151 I CA -0.967 60.293 61.300 -0.066 0.000 1.191 151 I CB 1.058 39.029 38.000 -0.048 0.000 1.343 151 I HN -0.021 nan 8.210 nan 0.000 0.458 152 N N 5.543 124.163 118.700 -0.133 0.000 2.518 152 N HA 0.364 5.104 4.740 -0.001 0.000 0.283 152 N C -0.926 174.523 175.510 -0.103 0.000 1.119 152 N CA -0.261 52.696 53.050 -0.155 0.000 0.983 152 N CB 1.666 39.879 38.487 -0.456 0.000 1.139 152 N HN 0.494 nan 8.380 nan 0.000 0.465 153 C N 1.058 120.353 119.300 -0.009 0.000 2.614 153 C HA 0.424 4.884 4.460 -0.001 0.000 0.320 153 C C 0.417 175.443 174.990 0.061 0.000 1.200 153 C CA -0.952 58.069 59.018 0.004 0.000 1.700 153 C CB 1.306 29.042 27.740 -0.007 0.000 2.275 153 C HN 0.658 nan 8.230 nan 0.000 0.492 154 N N 2.107 120.832 118.700 0.040 0.000 2.564 154 N HA 0.262 5.002 4.740 -0.001 0.000 0.248 154 N C -1.154 174.384 175.510 0.047 0.000 0.986 154 N CA -0.328 52.763 53.050 0.067 0.000 0.921 154 N CB 0.451 38.974 38.487 0.059 0.000 1.136 154 N HN 0.566 nan 8.380 nan 0.000 0.509 155 L N 2.857 124.105 121.223 0.040 0.000 2.433 155 L HA 0.174 4.514 4.340 -0.001 0.000 0.284 155 L C 1.183 178.066 176.870 0.022 0.000 1.120 155 L CA 0.323 55.169 54.840 0.010 0.000 0.879 155 L CB -0.225 41.825 42.059 -0.015 0.000 1.232 155 L HN 0.494 nan 8.230 nan 0.000 0.454 156 T N 3.323 117.897 114.554 0.033 0.000 2.849 156 T HA 0.488 4.837 4.350 -0.001 0.000 0.276 156 T C 1.028 175.655 174.700 -0.121 0.000 0.971 156 T CA -0.443 61.693 62.100 0.060 0.000 0.949 156 T CB 0.600 69.580 68.868 0.187 0.000 1.093 156 T HN 0.562 nan 8.240 nan 0.000 0.545 157 L N 0.254 121.219 121.223 -0.431 0.000 3.634 157 L HA -0.141 4.198 4.340 -0.001 0.000 0.423 157 L C -0.111 176.358 176.870 -0.668 0.000 1.253 157 L CA -0.105 54.222 54.840 -0.856 0.000 0.885 157 L CB -1.559 40.291 42.059 -0.348 0.000 1.789 157 L HN 0.486 nan 8.230 nan 0.000 0.904 158 L N -0.734 120.109 121.223 -0.633 0.000 2.276 158 L HA 0.365 4.704 4.340 -0.001 0.000 0.286 158 L C 0.648 177.154 176.870 -0.606 0.000 1.061 158 L CA 0.061 54.681 54.840 -0.367 0.000 0.807 158 L CB 0.708 42.671 42.059 -0.160 0.000 1.177 158 L HN 0.082 nan 8.230 nan 0.000 0.429 159 F N 0.675 120.620 119.950 -0.008 0.000 2.658 159 F HA 0.184 4.710 4.527 -0.001 0.000 0.293 159 F C 1.178 176.976 175.800 -0.003 0.000 0.986 159 F CA -0.092 57.897 58.000 -0.019 0.000 1.182 159 F CB 0.007 38.963 39.000 -0.074 0.000 0.965 159 F HN 0.486 nan 8.300 nan 0.000 0.659 160 S N -0.248 115.585 115.700 0.222 0.000 2.651 160 S HA 0.245 4.714 4.470 -0.001 0.000 0.291 160 S C 0.553 175.241 174.600 0.147 0.000 1.141 160 S CA -0.542 57.744 58.200 0.142 0.000 1.027 160 S CB 1.105 64.367 63.200 0.102 0.000 1.043 160 S HN 0.181 nan 8.310 nan 0.000 0.530 161 F N 1.835 121.782 119.950 -0.005 0.000 2.216 161 F HA 0.076 4.602 4.527 -0.001 0.000 0.300 161 F C 2.365 178.168 175.800 0.005 0.000 1.085 161 F CA 1.381 59.362 58.000 -0.032 0.000 1.326 161 F CB -0.891 38.061 39.000 -0.079 0.000 1.027 161 F HN 0.782 nan 8.300 nan 0.000 0.497 162 A N -0.131 122.702 122.820 0.021 0.000 1.933 162 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 162 A C 2.160 179.868 177.584 0.208 0.000 1.175 162 A CA 1.814 53.877 52.037 0.042 0.000 0.628 162 A CB -0.759 18.236 19.000 -0.007 0.000 0.814 162 A HN 0.576 nan 8.150 nan 0.000 0.444 163 Q N -0.767 119.177 119.800 0.241 0.000 2.046 163 Q HA -0.072 4.267 4.340 -0.001 0.000 0.200 163 Q C 2.488 178.524 176.000 0.059 0.000 0.975 163 Q CA 1.296 57.273 55.803 0.290 0.000 0.836 163 Q CB -0.373 28.494 28.738 0.215 0.000 0.896 163 Q HN 0.683 nan 8.270 nan 0.000 0.428 164 A N 1.343 124.130 122.820 -0.055 0.000 1.883 164 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 164 A C 2.035 179.556 177.584 -0.106 0.000 1.186 164 A CA 1.696 53.688 52.037 -0.074 0.000 0.624 164 A CB -0.577 18.320 19.000 -0.172 0.000 0.822 164 A HN 0.249 nan 8.150 nan 0.000 0.444 165 R N -0.480 119.786 120.500 -0.390 0.000 2.073 165 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 165 R C 2.304 178.485 176.300 -0.199 0.000 1.134 165 R CA 1.497 57.372 56.100 -0.376 0.000 0.952 165 R CB -0.419 29.566 30.300 -0.524 0.000 0.850 165 R HN 0.438 nan 8.270 nan 0.000 0.433 166 A N 0.212 122.983 122.820 -0.081 0.000 1.933 166 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 166 A C 2.453 179.917 177.584 -0.200 0.000 1.175 166 A CA 1.511 53.498 52.037 -0.084 0.000 0.628 166 A CB -0.833 18.139 19.000 -0.047 0.000 0.814 166 A HN 0.586 nan 8.150 nan 0.000 0.444 167 C N -1.164 118.036 119.300 -0.166 0.000 2.453 167 C HA 0.077 4.537 4.460 -0.001 0.000 0.277 167 C C 3.337 178.177 174.990 -0.249 0.000 1.262 167 C CA 0.764 59.683 59.018 -0.165 0.000 1.718 167 C CB -1.276 26.431 27.740 -0.055 0.000 2.031 167 C HN 0.709 nan 8.230 nan 0.000 0.480 168 A N 0.617 123.196 122.820 -0.401 0.000 1.908 168 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 168 A C 1.941 179.107 177.584 -0.697 0.000 1.181 168 A CA 1.830 53.350 52.037 -0.863 0.000 0.627 168 A CB -0.621 17.387 19.000 -1.653 0.000 0.818 168 A HN 0.732 nan 8.150 nan 0.000 0.445 169 E N -0.456 119.460 120.200 -0.473 0.000 2.268 169 E HA 0.010 4.360 4.350 -0.001 0.000 0.195 169 E C 1.919 178.426 176.600 -0.155 0.000 0.995 169 E CA 0.637 56.905 56.400 -0.219 0.000 0.836 169 E CB -0.184 29.449 29.700 -0.113 0.000 0.763 169 E HN 0.634 nan 8.360 nan 0.000 0.491 170 A N 0.454 123.153 122.820 -0.201 0.000 2.169 170 A HA 0.238 4.557 4.320 -0.001 0.000 0.212 170 A C 1.673 179.181 177.584 -0.126 0.000 1.153 170 A CA 0.686 52.617 52.037 -0.177 0.000 0.756 170 A CB -0.215 18.646 19.000 -0.231 0.000 0.813 170 A HN 0.281 nan 8.150 nan 0.000 0.471 171 G N -0.130 108.592 108.800 -0.130 0.000 2.225 171 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.264 171 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.264 171 G C 0.286 175.155 174.900 -0.051 0.000 1.060 171 G CA 0.394 45.446 45.100 -0.079 0.000 0.833 171 G HN 1.715 nan 8.290 nan 0.000 0.498 172 V N -2.843 117.030 119.914 -0.067 0.000 2.881 172 V HA 0.706 4.825 4.120 -0.001 0.000 0.303 172 V C 1.557 177.683 176.094 0.053 0.000 1.070 172 V CA 0.134 62.433 62.300 -0.002 0.000 1.074 172 V CB 1.188 32.999 31.823 -0.020 0.000 1.012 172 V HN 0.368 nan 8.190 nan 0.000 0.482 173 F N 3.011 122.947 119.950 -0.023 0.000 2.102 173 F HA 0.214 4.741 4.527 -0.001 0.000 0.298 173 F C 0.680 176.495 175.800 0.025 0.000 1.105 173 F CA 1.955 59.954 58.000 -0.002 0.000 1.239 173 F CB 0.283 39.278 39.000 -0.009 0.000 0.991 173 F HN 0.555 nan 8.300 nan 0.000 0.474 174 L N 0.025 121.379 121.223 0.218 0.000 2.465 174 L HA 0.463 4.802 4.340 -0.001 0.000 0.257 174 L C -1.459 175.482 176.870 0.119 0.000 0.988 174 L CA -1.086 53.845 54.840 0.152 0.000 0.827 174 L CB 2.220 44.435 42.059 0.261 0.000 1.397 174 L HN 0.047 nan 8.230 nan 0.000 0.410 175 I N -0.601 120.031 120.570 0.103 0.000 2.608 175 I HA 0.613 4.782 4.170 -0.001 0.000 0.295 175 I C -0.849 175.301 176.117 0.055 0.000 1.049 175 I CA -0.453 60.889 61.300 0.071 0.000 1.063 175 I CB 2.354 40.394 38.000 0.066 0.000 1.248 175 I HN 0.398 nan 8.210 nan 0.000 0.424 176 S N 5.538 121.273 115.700 0.059 0.000 2.328 176 S HA 0.400 4.869 4.470 -0.001 0.000 0.204 176 S C -2.514 172.145 174.600 0.098 0.000 1.475 176 S CA -1.071 57.178 58.200 0.082 0.000 1.148 176 S CB 0.245 63.536 63.200 0.151 0.000 1.077 176 S HN 0.534 nan 8.310 nan 0.000 0.479 177 P HA 0.194 nan 4.420 nan 0.000 0.276 177 P C -0.666 176.630 177.300 -0.007 0.000 1.243 177 P CA -0.332 62.740 63.100 -0.046 0.000 0.768 177 P CB 0.287 31.944 31.700 -0.071 0.000 0.856 178 F N 2.435 122.115 119.950 -0.450 0.000 2.429 178 F HA 0.051 4.578 4.527 -0.001 0.000 0.348 178 F C 1.693 177.334 175.800 -0.266 0.000 1.109 178 F CA -0.310 57.462 58.000 -0.380 0.000 1.232 178 F CB 0.514 39.279 39.000 -0.391 0.000 1.157 178 F HN 0.095 nan 8.300 nan 0.000 0.564 179 V N 1.780 121.558 119.914 -0.226 0.000 2.743 179 V HA 0.079 4.199 4.120 -0.001 0.000 0.237 179 V C 2.092 178.149 176.094 -0.061 0.000 1.113 179 V CA 1.357 63.555 62.300 -0.171 0.000 1.141 179 V CB -0.585 31.040 31.823 -0.330 0.000 0.873 179 V HN 0.931 nan 8.190 nan 0.000 0.486 180 G N 0.330 109.057 108.800 -0.122 0.000 2.422 180 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 180 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 180 G C 1.679 176.648 174.900 0.116 0.000 1.146 180 G CA 0.560 45.660 45.100 0.001 0.000 0.769 180 G HN 0.392 nan 8.290 nan 0.000 0.547 181 R N -0.219 120.416 120.500 0.224 0.000 2.148 181 R HA 0.129 4.469 4.340 -0.001 0.000 0.227 181 R C 2.471 178.949 176.300 0.298 0.000 1.103 181 R CA 0.625 56.911 56.100 0.309 0.000 0.983 181 R CB -0.276 30.323 30.300 0.498 0.000 0.874 181 R HN 0.395 nan 8.270 nan 0.000 0.451 182 I N 0.598 121.358 120.570 0.317 0.000 2.252 182 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 182 I C 2.295 178.610 176.117 0.331 0.000 1.102 182 I CA 0.799 62.286 61.300 0.312 0.000 1.385 182 I CB -0.205 37.941 38.000 0.243 0.000 1.064 182 I HN 0.135 nan 8.210 nan 0.000 0.414 183 L N 0.940 122.261 121.223 0.164 0.000 2.093 183 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 183 L C 1.928 178.900 176.870 0.170 0.000 1.085 183 L CA 1.972 56.856 54.840 0.072 0.000 0.755 183 L CB -0.718 41.339 42.059 -0.002 0.000 0.904 183 L HN 0.142 nan 8.230 nan 0.000 0.435 184 D N -1.103 119.404 120.400 0.179 0.000 2.123 184 D HA -0.269 4.370 4.640 -0.001 0.000 0.196 184 D C 1.760 178.159 176.300 0.165 0.000 0.992 184 D CA 1.613 55.705 54.000 0.152 0.000 0.833 184 D CB -0.483 40.399 40.800 0.136 0.000 0.954 184 D HN 0.569 nan 8.370 nan 0.000 0.455 185 W N 0.440 121.754 121.300 0.024 0.000 2.358 185 W HA -0.224 4.435 4.660 -0.001 0.000 0.303 185 W C 2.006 178.469 176.519 -0.094 0.000 1.208 185 W CA 1.272 58.572 57.345 -0.074 0.000 1.274 185 W CB -0.540 28.825 29.460 -0.159 0.000 1.138 185 W HN -0.012 nan 8.180 nan 0.000 0.515 186 Y N 0.330 120.781 120.300 0.251 0.000 2.439 186 Y HA -0.105 4.445 4.550 -0.001 0.000 0.292 186 Y C 2.305 178.261 175.900 0.093 0.000 1.130 186 Y CA 1.685 59.880 58.100 0.159 0.000 1.254 186 Y CB -0.442 38.106 38.460 0.146 0.000 1.000 186 Y HN -0.097 nan 8.280 nan 0.000 0.554 187 K N -0.782 119.741 120.400 0.204 0.000 2.167 187 K HA 0.019 4.338 4.320 -0.001 0.000 0.203 187 K C 2.179 178.778 176.600 -0.001 0.000 1.052 187 K CA 0.853 57.230 56.287 0.149 0.000 0.956 187 K CB -0.035 32.547 32.500 0.138 0.000 0.735 187 K HN 0.230 nan 8.250 nan 0.000 0.451 188 A N 1.237 123.990 122.820 -0.111 0.000 1.943 188 A HA 0.016 4.336 4.320 -0.001 0.000 0.213 188 A C 1.277 178.657 177.584 -0.341 0.000 1.181 188 A CA 0.726 52.641 52.037 -0.203 0.000 0.653 188 A CB 0.049 18.921 19.000 -0.213 0.000 0.833 188 A HN 0.184 nan 8.150 nan 0.000 0.451 189 N N -0.016 118.325 118.700 -0.600 0.000 2.273 189 N HA 0.119 4.858 4.740 -0.001 0.000 0.231 189 N C -0.746 174.461 175.510 -0.504 0.000 1.134 189 N CA 0.291 52.892 53.050 -0.748 0.000 0.856 189 N CB 0.865 38.406 38.487 -1.576 0.000 1.068 189 N HN 0.249 nan 8.380 nan 0.000 0.510 190 T N -0.512 113.891 114.554 -0.251 0.000 2.843 190 T HA 0.035 4.385 4.350 -0.001 0.000 0.302 190 T C 0.614 175.302 174.700 -0.020 0.000 1.232 190 T CA -0.531 61.521 62.100 -0.079 0.000 1.009 190 T CB 2.591 71.510 68.868 0.084 0.000 1.254 190 T HN 0.017 nan 8.240 nan 0.000 0.504 191 D N 1.134 121.534 120.400 -0.000 0.000 2.117 191 D HA -0.046 4.593 4.640 -0.001 0.000 0.197 191 D C 0.690 176.976 176.300 -0.023 0.000 0.987 191 D CA 1.266 55.258 54.000 -0.014 0.000 0.829 191 D CB 0.196 40.988 40.800 -0.014 0.000 0.961 191 D HN 0.273 nan 8.370 nan 0.000 0.460 192 K N 0.006 120.391 120.400 -0.026 0.000 2.349 192 K HA 0.062 4.381 4.320 -0.001 0.000 0.288 192 K C 0.436 176.986 176.600 -0.082 0.000 1.058 192 K CA -0.238 55.953 56.287 -0.159 0.000 0.953 192 K CB 0.593 32.866 32.500 -0.380 0.000 0.997 192 K HN -0.050 nan 8.250 nan 0.000 0.477 193 K N 2.578 122.932 120.400 -0.077 0.000 2.348 193 K HA 0.088 4.407 4.320 -0.001 0.000 0.194 193 K C -0.239 176.403 176.600 0.071 0.000 1.052 193 K CA 0.578 56.895 56.287 0.050 0.000 1.004 193 K CB 0.719 33.235 32.500 0.026 0.000 0.873 193 K HN 0.596 nan 8.250 nan 0.000 0.523 194 E N 0.591 120.744 120.200 -0.079 0.000 2.145 194 E HA 0.313 4.662 4.350 -0.001 0.000 0.270 194 E C -1.362 175.150 176.600 -0.146 0.000 0.906 194 E CA -0.522 55.865 56.400 -0.022 0.000 0.761 194 E CB 1.247 30.930 29.700 -0.028 0.000 1.116 194 E HN -0.060 nan 8.360 nan 0.000 0.408 195 Y N 0.519 120.830 120.300 0.019 0.000 2.446 195 Y HA 0.490 5.039 4.550 -0.001 0.000 0.345 195 Y C 0.269 176.173 175.900 0.007 0.000 0.984 195 Y CA -0.928 57.178 58.100 0.009 0.000 1.058 195 Y CB 1.851 40.314 38.460 0.004 0.000 1.220 195 Y HN 0.542 nan 8.280 nan 0.000 0.455 196 A N 4.023 126.933 122.820 0.150 0.000 2.340 196 A HA 0.399 4.718 4.320 -0.001 0.000 0.268 196 A C -1.800 175.840 177.584 0.093 0.000 1.100 196 A CA -1.453 50.636 52.037 0.088 0.000 0.803 196 A CB 0.233 19.263 19.000 0.050 0.000 1.043 196 A HN 0.657 nan 8.150 nan 0.000 0.488 197 P HA -0.277 nan 4.420 nan 0.000 0.218 197 P C 1.501 178.819 177.300 0.031 0.000 1.154 197 P CA 2.745 65.870 63.100 0.041 0.000 0.872 197 P CB 0.180 31.893 31.700 0.021 0.000 0.790 198 A N 0.030 122.867 122.820 0.028 0.000 2.014 198 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 198 A C 1.917 179.517 177.584 0.027 0.000 1.163 198 A CA 1.332 53.380 52.037 0.019 0.000 0.652 198 A CB -0.917 18.091 19.000 0.014 0.000 0.808 198 A HN 0.407 nan 8.150 nan 0.000 0.449 199 E N -0.185 120.051 120.200 0.059 0.000 2.474 199 E HA 0.023 4.372 4.350 -0.001 0.000 0.195 199 E C -0.265 176.389 176.600 0.089 0.000 1.039 199 E CA -0.328 56.125 56.400 0.088 0.000 0.881 199 E CB -0.189 29.588 29.700 0.128 0.000 0.970 199 E HN 0.418 nan 8.360 nan 0.000 0.486 200 D N 2.367 122.777 120.400 0.016 0.000 2.434 200 D HA 0.005 4.645 4.640 -0.001 0.000 0.252 200 D C -1.479 174.684 176.300 -0.229 0.000 1.185 200 D CA -1.784 52.129 54.000 -0.145 0.000 0.886 200 D CB 1.553 42.319 40.800 -0.057 0.000 1.148 200 D HN -0.062 nan 8.370 nan 0.000 0.483 201 P HA -0.101 nan 4.420 nan 0.000 0.216 201 P C 1.260 178.438 177.300 -0.204 0.000 1.150 201 P CA 1.234 64.073 63.100 -0.436 0.000 0.843 201 P CB 0.152 31.308 31.700 -0.907 0.000 0.787 202 G N -0.532 108.183 108.800 -0.141 0.000 2.402 202 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 202 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 202 G C 1.621 176.504 174.900 -0.028 0.000 1.162 202 G CA 0.593 45.667 45.100 -0.044 0.000 0.777 202 G HN 0.152 nan 8.290 nan 0.000 0.539 203 V N 0.602 120.499 119.914 -0.027 0.000 2.295 203 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 203 V C 3.039 179.128 176.094 -0.009 0.000 1.049 203 V CA 1.479 63.780 62.300 0.001 0.000 1.024 203 V CB -0.410 31.417 31.823 0.006 0.000 0.648 203 V HN 0.236 nan 8.190 nan 0.000 0.447 204 V N -0.378 119.517 119.914 -0.031 0.000 2.407 204 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 204 V C 2.649 178.740 176.094 -0.004 0.000 1.055 204 V CA 2.316 64.603 62.300 -0.022 0.000 1.049 204 V CB -0.658 31.138 31.823 -0.046 0.000 0.662 204 V HN 0.610 nan 8.190 nan 0.000 0.455 205 S N -0.356 115.338 115.700 -0.009 0.000 2.355 205 S HA -0.153 4.316 4.470 -0.001 0.000 0.222 205 S C 1.980 176.603 174.600 0.040 0.000 1.031 205 S CA 1.864 60.076 58.200 0.021 0.000 0.993 205 S CB -0.142 63.073 63.200 0.025 0.000 0.859 205 S HN 0.338 nan 8.310 nan 0.000 0.453 206 V N 1.577 121.505 119.914 0.023 0.000 2.358 206 V HA -0.102 4.017 4.120 -0.001 0.000 0.246 206 V C 2.637 178.770 176.094 0.065 0.000 1.047 206 V CA 2.051 64.367 62.300 0.026 0.000 1.035 206 V CB -1.033 30.799 31.823 0.014 0.000 0.658 206 V HN 0.478 nan 8.190 nan 0.000 0.452 207 S N -0.207 115.526 115.700 0.055 0.000 2.359 207 S HA -0.259 4.211 4.470 -0.001 0.000 0.224 207 S C 1.928 176.620 174.600 0.154 0.000 1.035 207 S CA 1.810 60.061 58.200 0.086 0.000 1.018 207 S CB -0.324 62.904 63.200 0.046 0.000 0.876 207 S HN 0.701 nan 8.310 nan 0.000 0.448 208 E N 0.633 120.902 120.200 0.115 0.000 2.110 208 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 208 E C 1.979 178.714 176.600 0.226 0.000 0.988 208 E CA 1.004 57.483 56.400 0.132 0.000 0.804 208 E CB -0.260 29.470 29.700 0.049 0.000 0.745 208 E HN 0.489 nan 8.360 nan 0.000 0.458 209 I N 0.096 120.781 120.570 0.191 0.000 2.252 209 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 209 I C 2.330 178.489 176.117 0.069 0.000 1.102 209 I CA 0.935 62.316 61.300 0.135 0.000 1.385 209 I CB -0.254 37.706 38.000 -0.066 0.000 1.064 209 I HN 0.136 nan 8.210 nan 0.000 0.414 210 Y N 1.960 122.243 120.300 -0.028 0.000 2.097 210 Y HA -0.326 4.224 4.550 -0.001 0.000 0.282 210 Y C 2.753 178.718 175.900 0.107 0.000 1.152 210 Y CA 1.729 59.833 58.100 0.007 0.000 1.136 210 Y CB -0.209 38.264 38.460 0.021 0.000 0.975 210 Y HN 0.137 nan 8.280 nan 0.000 0.498 211 Q N -0.832 119.098 119.800 0.216 0.000 2.096 211 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 211 Q C 2.174 178.187 176.000 0.022 0.000 0.982 211 Q CA 2.056 57.901 55.803 0.071 0.000 0.850 211 Q CB -1.172 27.668 28.738 0.169 0.000 0.901 211 Q HN 0.722 nan 8.270 nan 0.000 0.422 212 Y N 0.213 120.611 120.300 0.162 0.000 2.181 212 Y HA -0.288 4.261 4.550 -0.001 0.000 0.288 212 Y C 1.944 178.116 175.900 0.452 0.000 1.146 212 Y CA 1.409 59.719 58.100 0.351 0.000 1.164 212 Y CB -0.223 38.559 38.460 0.536 0.000 0.982 212 Y HN 0.025 nan 8.280 nan 0.000 0.515 213 Y N 0.606 121.022 120.300 0.192 0.000 2.163 213 Y HA -0.195 4.355 4.550 -0.001 0.000 0.288 213 Y C 2.308 178.164 175.900 -0.073 0.000 1.136 213 Y CA 1.467 59.662 58.100 0.158 0.000 1.147 213 Y CB -0.570 37.934 38.460 0.074 0.000 0.987 213 Y HN 0.025 nan 8.280 nan 0.000 0.509 214 K N 0.199 120.517 120.400 -0.137 0.000 2.155 214 K HA -0.160 4.160 4.320 -0.001 0.000 0.203 214 K C 1.987 178.289 176.600 -0.497 0.000 1.052 214 K CA 1.018 57.122 56.287 -0.304 0.000 0.948 214 K CB -0.446 31.824 32.500 -0.384 0.000 0.728 214 K HN 0.449 nan 8.250 nan 0.000 0.448 215 E N 0.324 120.048 120.200 -0.793 0.000 2.153 215 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 215 E C 0.616 176.783 176.600 -0.722 0.000 0.988 215 E CA 1.079 56.907 56.400 -0.953 0.000 0.811 215 E CB 0.064 29.269 29.700 -0.825 0.000 0.746 215 E HN 0.457 nan 8.360 nan 0.000 0.466 216 H N -1.902 116.877 119.070 -0.485 0.000 2.542 216 H HA 0.293 4.848 4.556 -0.001 0.000 0.283 216 H C 0.647 175.586 175.328 -0.647 0.000 1.059 216 H CA 0.449 56.152 56.048 -0.575 0.000 1.162 216 H CB 1.261 30.562 29.762 -0.769 0.000 1.539 216 H HN 0.250 nan 8.280 nan 0.000 0.543 217 G N 0.548 109.134 108.800 -0.357 0.000 2.221 217 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.265 217 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.265 217 G C -0.622 174.114 174.900 -0.273 0.000 1.041 217 G CA -0.269 44.672 45.100 -0.265 0.000 0.807 217 G HN 0.320 nan 8.290 nan 0.000 0.502 218 Y N 0.443 120.645 120.300 -0.164 0.000 2.402 218 Y HA 0.313 4.862 4.550 -0.001 0.000 0.333 218 Y C 1.680 177.475 175.900 -0.175 0.000 1.076 218 Y CA -0.220 57.740 58.100 -0.233 0.000 1.299 218 Y CB 0.715 38.888 38.460 -0.479 0.000 1.197 218 Y HN 0.370 nan 8.280 nan 0.000 0.517 219 E N 1.000 121.211 120.200 0.018 0.000 2.482 219 E HA -0.037 4.312 4.350 -0.001 0.000 0.196 219 E C 0.034 176.576 176.600 -0.097 0.000 1.047 219 E CA 0.329 56.700 56.400 -0.049 0.000 0.869 219 E CB 0.051 29.712 29.700 -0.066 0.000 0.836 219 E HN 0.587 nan 8.360 nan 0.000 0.520 220 T N 2.018 116.529 114.554 -0.071 0.000 2.829 220 T HA 0.054 4.403 4.350 -0.001 0.000 0.293 220 T C 0.248 174.989 174.700 0.069 0.000 0.970 220 T CA -0.126 61.943 62.100 -0.051 0.000 1.168 220 T CB 1.048 69.890 68.868 -0.043 0.000 0.911 220 T HN -0.167 nan 8.240 nan 0.000 0.535 221 V N 5.039 124.916 119.914 -0.060 0.000 2.572 221 V HA 0.105 4.224 4.120 -0.001 0.000 0.291 221 V C 0.490 176.642 176.094 0.098 0.000 1.039 221 V CA -0.411 61.889 62.300 -0.000 0.000 1.055 221 V CB 0.983 32.752 31.823 -0.090 0.000 0.969 221 V HN 0.653 nan 8.190 nan 0.000 0.482 222 V N 6.906 126.893 119.914 0.122 0.000 2.333 222 V HA 0.405 4.524 4.120 -0.001 0.000 0.274 222 V C -0.007 176.142 176.094 0.092 0.000 1.028 222 V CA -0.237 62.112 62.300 0.083 0.000 0.851 222 V CB 1.139 33.014 31.823 0.087 0.000 1.000 222 V HN 0.907 nan 8.190 nan 0.000 0.456 223 M N 4.996 124.637 119.600 0.068 0.000 2.043 223 M HA 0.639 5.119 4.480 -0.001 0.000 0.322 223 M C 0.442 176.771 176.300 0.048 0.000 0.962 223 M CA -0.297 55.047 55.300 0.073 0.000 0.927 223 M CB 0.943 33.590 32.600 0.078 0.000 1.466 223 M HN 0.732 nan 8.290 nan 0.000 0.412 224 G N 3.373 112.221 108.800 0.080 0.000 2.441 224 G HA2 0.568 4.527 3.960 -0.001 0.000 0.243 224 G HA3 0.568 4.527 3.960 -0.001 0.000 0.243 224 G C -0.740 174.130 174.900 -0.049 0.000 1.281 224 G CA -0.101 45.027 45.100 0.046 0.000 0.854 224 G HN 0.904 nan 8.290 nan 0.000 0.560 225 A N 1.315 123.874 122.820 -0.435 0.000 2.532 225 A HA 0.855 5.174 4.320 -0.001 0.000 0.290 225 A C 0.414 177.314 177.584 -1.139 0.000 1.143 225 A CA 0.134 51.780 52.037 -0.651 0.000 0.728 225 A CB 1.144 19.766 19.000 -0.630 0.000 1.317 225 A HN 2.425 nan 8.150 nan 0.000 0.414 226 S N -1.140 114.007 115.700 -0.922 0.000 3.416 226 S HA -0.094 4.375 4.470 -0.001 0.000 0.534 226 S C -0.832 173.339 174.600 -0.715 0.000 0.664 226 S CA 0.632 58.416 58.200 -0.692 0.000 1.377 226 S CB -1.521 61.250 63.200 -0.715 0.000 1.037 226 S HN 1.210 nan 8.310 nan 0.000 0.845 227 F N 4.485 124.376 119.950 -0.098 0.000 2.561 227 F HA 0.674 5.201 4.527 -0.001 0.000 0.321 227 F C 1.398 177.183 175.800 -0.024 0.000 1.065 227 F CA -1.085 56.882 58.000 -0.055 0.000 0.934 227 F CB 1.337 40.298 39.000 -0.064 0.000 1.215 227 F HN 0.323 nan 8.300 nan 0.000 0.471 228 R N 0.797 121.406 120.500 0.181 0.000 2.307 228 R HA 0.231 4.570 4.340 -0.001 0.000 0.200 228 R C -0.697 175.662 176.300 0.097 0.000 0.893 228 R CA 0.119 56.286 56.100 0.112 0.000 1.042 228 R CB -0.241 30.112 30.300 0.089 0.000 1.059 228 R HN 0.878 nan 8.270 nan 0.000 0.530 229 N N -1.465 117.300 118.700 0.109 0.000 2.927 229 N HA 0.093 4.832 4.740 -0.001 0.000 0.248 229 N C 0.603 176.122 175.510 0.015 0.000 1.443 229 N CA -0.705 52.378 53.050 0.055 0.000 0.870 229 N CB 0.406 38.923 38.487 0.051 0.000 1.444 229 N HN -0.118 nan 8.380 nan 0.000 0.519 230 I N -3.403 117.151 120.570 -0.027 0.000 2.676 230 I HA 0.198 4.367 4.170 -0.001 0.000 0.259 230 I C 1.677 177.751 176.117 -0.072 0.000 1.194 230 I CA 1.060 62.311 61.300 -0.082 0.000 1.473 230 I CB -0.605 37.350 38.000 -0.076 0.000 1.096 230 I HN 0.675 nan 8.210 nan 0.000 0.443 231 G N 1.566 110.352 108.800 -0.023 0.000 2.442 231 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.219 231 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.219 231 G C 1.510 176.404 174.900 -0.009 0.000 1.141 231 G CA 0.893 45.987 45.100 -0.011 0.000 0.763 231 G HN 0.581 nan 8.290 nan 0.000 0.554 232 E N -0.044 120.168 120.200 0.020 0.000 2.107 232 E HA -0.007 4.342 4.350 -0.001 0.000 0.191 232 E C 2.475 179.064 176.600 -0.019 0.000 0.982 232 E CA 0.413 56.859 56.400 0.077 0.000 0.809 232 E CB -0.083 29.771 29.700 0.257 0.000 0.756 232 E HN 0.502 nan 8.360 nan 0.000 0.459 233 I N 1.133 121.562 120.570 -0.234 0.000 2.202 233 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 233 I C 2.363 178.351 176.117 -0.214 0.000 1.091 233 I CA 1.015 62.050 61.300 -0.442 0.000 1.368 233 I CB -0.242 37.423 38.000 -0.558 0.000 1.058 233 I HN 0.094 nan 8.210 nan 0.000 0.410 234 L N 0.228 121.366 121.223 -0.141 0.000 2.083 234 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 234 L C 2.443 179.265 176.870 -0.079 0.000 1.083 234 L CA 1.265 56.052 54.840 -0.090 0.000 0.752 234 L CB -0.576 41.446 42.059 -0.062 0.000 0.899 234 L HN 0.223 nan 8.230 nan 0.000 0.433 235 E N 0.340 120.502 120.200 -0.063 0.000 2.338 235 E HA -0.101 4.248 4.350 -0.001 0.000 0.197 235 E C 1.713 178.271 176.600 -0.070 0.000 1.007 235 E CA 0.712 57.081 56.400 -0.053 0.000 0.849 235 E CB 0.045 29.731 29.700 -0.023 0.000 0.774 235 E HN 0.418 nan 8.360 nan 0.000 0.506 236 L N -0.167 121.011 121.223 -0.075 0.000 2.700 236 L HA 0.384 4.723 4.340 -0.001 0.000 0.234 236 L C 0.367 177.159 176.870 -0.129 0.000 1.156 236 L CA -0.367 54.418 54.840 -0.091 0.000 0.946 236 L CB 0.155 42.205 42.059 -0.015 0.000 1.216 236 L HN -0.009 nan 8.230 nan 0.000 0.493 237 A N 0.439 123.185 122.820 -0.124 0.000 2.537 237 A HA 0.407 4.726 4.320 -0.001 0.000 0.260 237 A C 1.275 178.753 177.584 -0.177 0.000 1.082 237 A CA 1.032 53.005 52.037 -0.106 0.000 0.765 237 A CB -0.311 18.629 19.000 -0.100 0.000 1.019 237 A HN 0.590 nan 8.150 nan 0.000 0.507 238 G N 0.781 109.520 108.800 -0.103 0.000 2.480 238 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.193 238 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.193 238 G C 0.582 175.381 174.900 -0.169 0.000 1.004 238 G CA 0.023 45.048 45.100 -0.124 0.000 0.696 238 G HN 1.365 nan 8.290 nan 0.000 0.478 239 C N 2.074 121.237 119.300 -0.227 0.000 2.657 239 C HA 0.433 4.892 4.460 -0.001 0.000 0.420 239 C C 2.087 177.110 174.990 0.054 0.000 1.323 239 C CA 0.783 59.692 59.018 -0.181 0.000 1.894 239 C CB -0.083 27.594 27.740 -0.106 0.000 2.681 239 C HN 0.521 nan 8.230 nan 0.000 0.613 240 D N 1.929 122.444 120.400 0.193 0.000 2.204 240 D HA -0.129 4.510 4.640 -0.001 0.000 0.189 240 D C 0.919 177.284 176.300 0.107 0.000 1.006 240 D CA 1.786 55.886 54.000 0.167 0.000 0.855 240 D CB 0.026 40.925 40.800 0.166 0.000 0.946 240 D HN 0.697 nan 8.370 nan 0.000 0.448 241 R N -1.258 119.299 120.500 0.096 0.000 2.799 241 R HA 0.713 5.052 4.340 -0.001 0.000 0.270 241 R C -0.961 175.385 176.300 0.078 0.000 1.010 241 R CA -0.767 55.380 56.100 0.078 0.000 0.916 241 R CB 2.086 32.436 30.300 0.084 0.000 1.228 241 R HN -0.061 nan 8.270 nan 0.000 0.469 242 L N 0.671 121.935 121.223 0.068 0.000 2.516 242 L HA 0.306 4.646 4.340 -0.001 0.000 0.267 242 L C -0.735 176.191 176.870 0.094 0.000 0.957 242 L CA -0.603 54.298 54.840 0.101 0.000 0.860 242 L CB 2.549 44.619 42.059 0.018 0.000 1.265 242 L HN 0.585 nan 8.230 nan 0.000 0.403 243 T N 4.731 119.373 114.554 0.147 0.000 2.738 243 T HA 0.663 5.012 4.350 -0.001 0.000 0.298 243 T C -0.383 174.412 174.700 0.158 0.000 0.962 243 T CA -0.076 62.082 62.100 0.098 0.000 0.972 243 T CB -0.150 68.747 68.868 0.048 0.000 0.928 243 T HN 0.305 nan 8.240 nan 0.000 0.474 244 I N 3.864 124.474 120.570 0.067 0.000 2.530 244 I HA 0.614 4.784 4.170 -0.001 0.000 0.297 244 I C 0.589 176.706 176.117 0.001 0.000 1.011 244 I CA -1.280 60.045 61.300 0.042 0.000 1.107 244 I CB 1.850 39.781 38.000 -0.115 0.000 1.285 244 I HN 0.617 nan 8.210 nan 0.000 0.436 245 A N 6.189 129.020 122.820 0.019 0.000 2.351 245 A HA 0.426 4.746 4.320 -0.001 0.000 0.257 245 A C -1.797 175.752 177.584 -0.059 0.000 1.087 245 A CA -1.131 50.906 52.037 0.000 0.000 0.798 245 A CB -0.114 18.902 19.000 0.026 0.000 1.033 245 A HN 0.584 nan 8.150 nan 0.000 0.488 246 P HA -0.246 nan 4.420 nan 0.000 0.216 246 P C 1.649 178.907 177.300 -0.070 0.000 1.154 246 P CA 2.581 65.657 63.100 -0.040 0.000 0.865 246 P CB 0.125 31.876 31.700 0.085 0.000 0.789 247 A N -1.068 121.739 122.820 -0.022 0.000 1.940 247 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 247 A C 2.151 179.705 177.584 -0.050 0.000 1.176 247 A CA 1.564 53.594 52.037 -0.012 0.000 0.631 247 A CB -1.563 17.443 19.000 0.009 0.000 0.814 247 A HN 0.153 nan 8.150 nan 0.000 0.446 248 L N -1.382 119.795 121.223 -0.077 0.000 2.270 248 L HA -0.004 4.335 4.340 -0.001 0.000 0.210 248 L C 2.280 179.041 176.870 -0.181 0.000 1.104 248 L CA 0.061 54.841 54.840 -0.101 0.000 0.804 248 L CB -0.284 41.726 42.059 -0.082 0.000 0.937 248 L HN 0.273 nan 8.230 nan 0.000 0.450 249 L N 0.454 121.502 121.223 -0.291 0.000 2.093 249 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 249 L C 2.503 179.069 176.870 -0.507 0.000 1.085 249 L CA 1.713 56.242 54.840 -0.518 0.000 0.755 249 L CB -0.704 40.831 42.059 -0.873 0.000 0.904 249 L HN 0.193 nan 8.230 nan 0.000 0.435 250 K N -0.526 119.685 120.400 -0.315 0.000 2.057 250 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 250 K C 1.888 178.484 176.600 -0.006 0.000 1.050 250 K CA 1.365 57.648 56.287 -0.006 0.000 0.935 250 K CB -0.002 32.556 32.500 0.097 0.000 0.715 250 K HN 0.363 nan 8.250 nan 0.000 0.439 251 E N 0.619 120.791 120.200 -0.046 0.000 2.110 251 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 251 E C 2.075 178.652 176.600 -0.037 0.000 0.988 251 E CA 1.134 57.516 56.400 -0.031 0.000 0.804 251 E CB -0.026 29.651 29.700 -0.038 0.000 0.745 251 E HN 0.316 nan 8.360 nan 0.000 0.458 252 L N 0.272 121.453 121.223 -0.071 0.000 2.056 252 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 252 L C 2.520 179.376 176.870 -0.025 0.000 1.078 252 L CA 0.901 55.704 54.840 -0.063 0.000 0.749 252 L CB -0.346 41.652 42.059 -0.102 0.000 0.901 252 L HN 0.125 nan 8.230 nan 0.000 0.433 253 A N -0.420 122.399 122.820 -0.001 0.000 2.067 253 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 253 A C 2.029 179.641 177.584 0.046 0.000 1.158 253 A CA 1.259 53.329 52.037 0.055 0.000 0.661 253 A CB -0.257 18.840 19.000 0.161 0.000 0.801 253 A HN 0.456 nan 8.150 nan 0.000 0.452 254 E N 0.332 120.553 120.200 0.034 0.000 2.447 254 E HA 0.035 4.384 4.350 -0.001 0.000 0.195 254 E C 0.054 176.662 176.600 0.013 0.000 1.028 254 E CA 0.318 56.734 56.400 0.027 0.000 0.876 254 E CB 0.224 29.942 29.700 0.030 0.000 0.885 254 E HN 0.622 nan 8.360 nan 0.000 0.500 255 S N 1.378 117.081 115.700 0.005 0.000 2.438 255 S HA 0.273 4.742 4.470 -0.001 0.000 0.293 255 S C -0.013 174.588 174.600 0.002 0.000 1.141 255 S CA -0.893 57.308 58.200 0.001 0.000 1.080 255 S CB 1.722 64.918 63.200 -0.007 0.000 0.978 255 S HN -0.079 nan 8.310 nan 0.000 0.479 256 E N 1.420 121.622 120.200 0.004 0.000 2.318 256 E HA 0.656 5.006 4.350 -0.001 0.000 0.265 256 E C 0.539 177.141 176.600 0.004 0.000 1.069 256 E CA 0.121 56.523 56.400 0.004 0.000 0.893 256 E CB 1.339 31.041 29.700 0.005 0.000 1.076 256 E HN 1.182 nan 8.360 nan 0.000 0.414 257 G N -0.251 108.553 108.800 0.005 0.000 2.697 257 G HA2 0.253 4.212 3.960 -0.001 0.000 0.684 257 G HA3 0.253 4.212 3.960 -0.001 0.000 0.684 257 G C -0.858 174.050 174.900 0.013 0.000 1.274 257 G CA -0.472 44.633 45.100 0.008 0.000 0.806 257 G HN 0.592 nan 8.290 nan 0.000 0.644 258 A N 1.029 123.862 122.820 0.020 0.000 2.293 258 A HA 0.922 5.241 4.320 -0.001 0.000 0.302 258 A C 0.676 178.291 177.584 0.052 0.000 1.119 258 A CA 0.025 52.084 52.037 0.037 0.000 0.823 258 A CB 0.455 19.478 19.000 0.038 0.000 1.097 258 A HN 2.060 nan 8.150 nan 0.000 0.491 259 I N -1.248 119.378 120.570 0.094 0.000 2.797 259 I HA 0.692 4.861 4.170 -0.001 0.000 0.307 259 I C -0.144 176.050 176.117 0.127 0.000 1.033 259 I CA -0.895 60.458 61.300 0.089 0.000 1.071 259 I CB 2.037 40.081 38.000 0.074 0.000 1.255 259 I HN 0.812 nan 8.210 nan 0.000 0.445 260 E N 3.503 123.702 120.200 -0.001 0.000 2.248 260 E HA 0.395 4.745 4.350 -0.001 0.000 0.272 260 E C -0.687 175.700 176.600 -0.356 0.000 1.008 260 E CA -1.043 55.289 56.400 -0.113 0.000 0.856 260 E CB 1.742 31.396 29.700 -0.077 0.000 1.120 260 E HN 0.620 nan 8.360 nan 0.000 0.397 261 R N 1.499 121.593 120.500 -0.676 0.000 2.442 261 R HA 0.038 4.377 4.340 -0.001 0.000 0.291 261 R C 0.337 176.433 176.300 -0.340 0.000 1.069 261 R CA -0.100 55.548 56.100 -0.753 0.000 1.022 261 R CB 0.535 30.333 30.300 -0.837 0.000 0.976 261 R HN 0.540 nan 8.270 nan 0.000 0.443 262 K N 3.453 123.694 120.400 -0.265 0.000 2.287 262 K HA 0.098 4.418 4.320 -0.001 0.000 0.199 262 K C -0.003 176.513 176.600 -0.140 0.000 1.061 262 K CA 0.411 56.601 56.287 -0.162 0.000 0.976 262 K CB 0.243 32.663 32.500 -0.132 0.000 0.898 262 K HN 0.342 nan 8.250 nan 0.000 0.492 263 L N 2.062 123.161 121.223 -0.206 0.000 2.255 263 L HA 0.225 4.564 4.340 -0.001 0.000 0.289 263 L C -0.569 176.237 176.870 -0.106 0.000 1.046 263 L CA 0.222 54.908 54.840 -0.256 0.000 0.816 263 L CB 1.270 42.948 42.059 -0.636 0.000 1.197 263 L HN -0.044 nan 8.230 nan 0.000 0.427 264 S N 2.423 118.206 115.700 0.138 0.000 2.579 264 S HA 0.588 5.058 4.470 -0.001 0.000 0.272 264 S C -1.743 173.081 174.600 0.373 0.000 1.141 264 S CA -0.619 57.742 58.200 0.268 0.000 0.843 264 S CB 1.941 65.201 63.200 0.100 0.000 1.122 264 S HN 0.301 nan 8.310 nan 0.000 0.468 265 Y N 1.685 122.094 120.300 0.181 0.000 2.322 265 Y HA 0.409 4.958 4.550 -0.001 0.000 0.324 265 Y C 0.835 176.761 175.900 0.043 0.000 1.027 265 Y CA -0.691 57.462 58.100 0.088 0.000 1.179 265 Y CB 1.196 39.669 38.460 0.022 0.000 1.136 265 Y HN 0.780 nan 8.280 nan 0.000 0.449 266 T N 0.586 114.855 114.554 -0.475 0.000 3.060 266 T HA 0.356 4.705 4.350 -0.001 0.000 0.249 266 T C 0.963 175.362 174.700 -0.502 0.000 1.079 266 T CA 0.377 62.257 62.100 -0.365 0.000 1.013 266 T CB 0.083 68.836 68.868 -0.192 0.000 0.975 266 T HN 0.698 nan 8.240 nan 0.000 0.518 267 G N 0.593 108.805 108.800 -0.980 0.000 2.535 267 G HA2 0.503 4.462 3.960 -0.001 0.000 0.282 267 G HA3 0.503 4.462 3.960 -0.001 0.000 0.282 267 G C -0.584 174.116 174.900 -0.332 0.000 1.350 267 G CA -0.744 43.984 45.100 -0.619 0.000 1.039 267 G HN 0.434 nan 8.290 nan 0.000 0.509 268 E N -1.634 118.515 120.200 -0.085 0.000 2.283 268 E HA 0.344 4.694 4.350 -0.001 0.000 0.267 268 E C -0.442 176.219 176.600 0.101 0.000 1.045 268 E CA -0.620 55.786 56.400 0.010 0.000 0.884 268 E CB 1.890 31.579 29.700 -0.018 0.000 1.106 268 E HN 0.080 nan 8.360 nan 0.000 0.408 269 V N 3.188 123.123 119.914 0.035 0.000 2.479 269 V HA 0.020 4.139 4.120 -0.001 0.000 0.281 269 V C 0.167 176.196 176.094 -0.108 0.000 1.031 269 V CA 0.362 62.634 62.300 -0.047 0.000 1.038 269 V CB 0.316 32.094 31.823 -0.075 0.000 0.981 269 V HN 0.537 nan 8.190 nan 0.000 0.478 270 K N 3.391 123.661 120.400 -0.217 0.000 2.090 270 K HA 0.725 5.045 4.320 -0.001 0.000 0.249 270 K C 0.167 176.659 176.600 -0.181 0.000 0.995 270 K CA -0.524 55.636 56.287 -0.213 0.000 0.914 270 K CB 1.144 33.463 32.500 -0.303 0.000 1.057 270 K HN 0.752 nan 8.250 nan 0.000 0.462 271 A N 1.961 124.737 122.820 -0.073 0.000 2.477 271 A HA 0.081 4.400 4.320 -0.001 0.000 0.246 271 A C -0.214 177.426 177.584 0.094 0.000 1.078 271 A CA -0.001 52.029 52.037 -0.012 0.000 0.770 271 A CB 0.032 19.035 19.000 0.005 0.000 1.011 271 A HN 0.644 nan 8.150 nan 0.000 0.494 272 R N 2.619 123.144 120.500 0.041 0.000 2.438 272 R HA 0.328 4.668 4.340 -0.001 0.000 0.287 272 R C -1.734 174.605 176.300 0.066 0.000 1.077 272 R CA -1.058 55.066 56.100 0.039 0.000 1.034 272 R CB 0.192 30.454 30.300 -0.063 0.000 0.993 272 R HN 0.691 nan 8.270 nan 0.000 0.459 273 P HA 0.137 nan 4.420 nan 0.000 0.293 273 P C -0.788 176.565 177.300 0.089 0.000 1.298 273 P CA -0.535 62.623 63.100 0.097 0.000 0.757 273 P CB 0.436 32.212 31.700 0.128 0.000 1.262 274 A N 0.244 123.116 122.820 0.086 0.000 2.386 274 A HA 0.208 4.527 4.320 -0.001 0.000 0.248 274 A C 0.549 178.187 177.584 0.090 0.000 1.082 274 A CA -0.385 51.698 52.037 0.077 0.000 0.789 274 A CB -0.207 18.834 19.000 0.068 0.000 1.025 274 A HN 0.425 nan 8.150 nan 0.000 0.490 275 R N 0.551 121.101 120.500 0.084 0.000 2.537 275 R HA 0.166 4.506 4.340 -0.001 0.000 0.280 275 R C -0.078 176.291 176.300 0.114 0.000 1.058 275 R CA -0.009 56.147 56.100 0.093 0.000 1.057 275 R CB 0.429 30.778 30.300 0.081 0.000 0.973 275 R HN 0.718 nan 8.270 nan 0.000 0.438 276 I N 2.580 123.232 120.570 0.137 0.000 2.588 276 I HA -0.027 4.143 4.170 -0.001 0.000 0.283 276 I C 0.759 177.000 176.117 0.208 0.000 1.119 276 I CA 0.320 61.719 61.300 0.166 0.000 1.419 276 I CB 0.908 39.025 38.000 0.196 0.000 1.394 276 I HN 0.721 nan 8.210 nan 0.000 0.562 277 T N 1.880 116.509 114.554 0.125 0.000 2.862 277 T HA 0.207 4.556 4.350 -0.001 0.000 0.276 277 T C 0.890 175.452 174.700 -0.229 0.000 0.974 277 T CA -0.550 61.579 62.100 0.048 0.000 0.966 277 T CB 1.452 70.328 68.868 0.014 0.000 1.072 277 T HN 0.747 nan 8.240 nan 0.000 0.538 278 E N 0.340 120.199 120.200 -0.568 0.000 2.085 278 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 278 E C 2.122 178.461 176.600 -0.435 0.000 0.994 278 E CA 1.500 57.220 56.400 -1.133 0.000 0.801 278 E CB -0.269 28.807 29.700 -1.040 0.000 0.743 278 E HN 0.692 nan 8.360 nan 0.000 0.453 279 S N 0.819 116.392 115.700 -0.211 0.000 2.356 279 S HA -0.189 4.280 4.470 -0.001 0.000 0.223 279 S C 1.752 176.367 174.600 0.026 0.000 1.032 279 S CA 1.516 59.675 58.200 -0.069 0.000 1.005 279 S CB -0.303 62.868 63.200 -0.048 0.000 0.867 279 S HN 0.349 nan 8.310 nan 0.000 0.449 280 E N 0.287 120.509 120.200 0.036 0.000 2.106 280 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 280 E C 1.776 178.474 176.600 0.162 0.000 0.984 280 E CA 0.938 57.414 56.400 0.127 0.000 0.806 280 E CB -0.229 29.538 29.700 0.111 0.000 0.750 280 E HN 0.564 nan 8.360 nan 0.000 0.458 281 F N 1.548 121.471 119.950 -0.044 0.000 2.075 281 F HA -0.156 4.371 4.527 -0.001 0.000 0.297 281 F C 1.877 177.692 175.800 0.024 0.000 1.113 281 F CA 1.310 59.303 58.000 -0.011 0.000 1.218 281 F CB -0.230 38.713 39.000 -0.094 0.000 0.984 281 F HN -0.113 nan 8.300 nan 0.000 0.472 282 L N -0.490 120.684 121.223 -0.082 0.000 2.042 282 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 282 L C 2.582 179.396 176.870 -0.093 0.000 1.076 282 L CA 1.636 56.400 54.840 -0.127 0.000 0.749 282 L CB -1.019 41.045 42.059 0.009 0.000 0.893 282 L HN 0.527 nan 8.230 nan 0.000 0.432 283 W N 1.181 122.408 121.300 -0.121 0.000 2.378 283 W HA -0.213 4.447 4.660 -0.001 0.000 0.313 283 W C 2.335 178.792 176.519 -0.104 0.000 1.197 283 W CA 1.575 58.865 57.345 -0.091 0.000 1.304 283 W CB -0.196 29.228 29.460 -0.059 0.000 1.148 283 W HN 0.240 nan 8.180 nan 0.000 0.494 284 Q N -0.929 118.767 119.800 -0.174 0.000 2.084 284 Q HA -0.292 4.047 4.340 -0.001 0.000 0.202 284 Q C 2.119 177.933 176.000 -0.311 0.000 0.978 284 Q CA 2.087 57.757 55.803 -0.221 0.000 0.844 284 Q CB -0.606 28.131 28.738 -0.000 0.000 0.898 284 Q HN 0.409 nan 8.270 nan 0.000 0.426 285 H N 1.063 119.848 119.070 -0.475 0.000 2.321 285 H HA -0.029 4.526 4.556 -0.001 0.000 0.300 285 H C 1.537 176.629 175.328 -0.394 0.000 1.087 285 H CA 1.578 57.336 56.048 -0.483 0.000 1.319 285 H CB 0.073 29.369 29.762 -0.777 0.000 1.379 285 H HN 0.151 nan 8.280 nan 0.000 0.501 286 N N 0.334 118.763 118.700 -0.452 0.000 2.550 286 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 286 N C 1.238 176.432 175.510 -0.527 0.000 1.110 286 N CA 0.407 53.185 53.050 -0.454 0.000 0.912 286 N CB 0.090 38.396 38.487 -0.301 0.000 0.968 286 N HN 0.546 nan 8.380 nan 0.000 0.448 287 Q N 0.383 119.821 119.800 -0.604 0.000 2.311 287 Q HA -0.032 4.307 4.340 -0.001 0.000 0.203 287 Q C -0.066 175.707 176.000 -0.378 0.000 0.954 287 Q CA 0.589 56.069 55.803 -0.539 0.000 0.885 287 Q CB -0.038 28.381 28.738 -0.531 0.000 0.963 287 Q HN 0.235 nan 8.270 nan 0.000 0.471 288 D N 0.516 120.667 120.400 -0.415 0.000 2.428 288 D HA 0.122 4.761 4.640 -0.001 0.000 0.221 288 D C -1.902 174.108 176.300 -0.484 0.000 1.123 288 D CA -2.205 51.557 54.000 -0.395 0.000 0.869 288 D CB 1.543 42.115 40.800 -0.380 0.000 1.032 288 D HN -0.112 nan 8.370 nan 0.000 0.506 289 P HA -0.167 nan 4.420 nan 0.000 0.215 289 P C 1.678 178.504 177.300 -0.790 0.000 1.153 289 P CA 0.792 63.634 63.100 -0.430 0.000 0.853 289 P CB 0.096 31.679 31.700 -0.194 0.000 0.788 290 M N -0.083 118.707 119.600 -1.350 0.000 2.086 290 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 290 M C 1.885 177.570 176.300 -1.026 0.000 1.067 290 M CA 2.381 56.547 55.300 -1.891 0.000 1.116 290 M CB -1.270 30.396 32.600 -1.557 0.000 1.348 290 M HN -0.096 nan 8.290 nan 0.000 0.407 291 A N -0.480 121.927 122.820 -0.689 0.000 2.015 291 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 291 A C 2.204 179.513 177.584 -0.459 0.000 1.163 291 A CA 1.545 53.289 52.037 -0.488 0.000 0.646 291 A CB -0.921 17.853 19.000 -0.377 0.000 0.806 291 A HN 0.412 nan 8.150 nan 0.000 0.448 292 V N 0.605 120.211 119.914 -0.513 0.000 2.270 292 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 292 V C 2.211 178.182 176.094 -0.205 0.000 1.043 292 V CA 2.399 64.522 62.300 -0.296 0.000 1.014 292 V CB -0.865 30.790 31.823 -0.280 0.000 0.645 292 V HN 0.508 nan 8.190 nan 0.000 0.447 293 D N -0.030 120.208 120.400 -0.270 0.000 2.078 293 D HA -0.130 4.509 4.640 -0.001 0.000 0.193 293 D C 2.265 178.410 176.300 -0.259 0.000 0.990 293 D CA 1.072 54.968 54.000 -0.173 0.000 0.827 293 D CB -0.334 40.447 40.800 -0.031 0.000 0.975 293 D HN 0.227 nan 8.370 nan 0.000 0.451 294 K N 0.227 120.321 120.400 -0.511 0.000 2.097 294 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 294 K C 2.134 178.344 176.600 -0.650 0.000 1.049 294 K CA 0.315 56.132 56.287 -0.784 0.000 0.933 294 K CB -0.649 30.927 32.500 -1.540 0.000 0.717 294 K HN 0.171 nan 8.250 nan 0.000 0.442 295 L N 1.008 121.988 121.223 -0.406 0.000 2.056 295 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 295 L C 2.183 179.041 176.870 -0.019 0.000 1.078 295 L CA 1.923 56.750 54.840 -0.022 0.000 0.749 295 L CB -0.727 41.427 42.059 0.159 0.000 0.901 295 L HN 0.123 nan 8.230 nan 0.000 0.433 296 A N -0.905 121.908 122.820 -0.012 0.000 1.898 296 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 296 A C 2.346 179.924 177.584 -0.011 0.000 1.181 296 A CA 1.657 53.721 52.037 0.045 0.000 0.620 296 A CB -0.709 18.314 19.000 0.039 0.000 0.819 296 A HN 0.618 nan 8.150 nan 0.000 0.442 297 E N -0.493 119.660 120.200 -0.079 0.000 2.072 297 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 297 E C 2.070 178.588 176.600 -0.136 0.000 0.985 297 E CA 0.947 57.294 56.400 -0.089 0.000 0.801 297 E CB -0.374 29.265 29.700 -0.102 0.000 0.750 297 E HN 0.515 nan 8.360 nan 0.000 0.452 298 G N 1.270 109.949 108.800 -0.200 0.000 2.418 298 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 298 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 298 G C 1.581 176.239 174.900 -0.403 0.000 1.158 298 G CA 0.783 45.658 45.100 -0.375 0.000 0.771 298 G HN 0.240 nan 8.290 nan 0.000 0.545 299 I N -0.128 120.342 120.570 -0.165 0.000 2.315 299 I HA -0.111 4.058 4.170 -0.001 0.000 0.248 299 I C 3.017 179.148 176.117 0.024 0.000 1.117 299 I CA 0.760 62.037 61.300 -0.039 0.000 1.404 299 I CB -0.180 37.814 38.000 -0.009 0.000 1.071 299 I HN 0.075 nan 8.210 nan 0.000 0.419 300 R N 0.960 121.464 120.500 0.006 0.000 2.070 300 R HA -0.144 4.196 4.340 -0.001 0.000 0.233 300 R C 2.352 178.676 176.300 0.040 0.000 1.137 300 R CA 1.403 57.525 56.100 0.036 0.000 0.945 300 R CB -0.188 30.125 30.300 0.021 0.000 0.845 300 R HN 0.313 nan 8.270 nan 0.000 0.430 301 K N -0.274 120.118 120.400 -0.013 0.000 2.063 301 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 301 K C 1.929 178.635 176.600 0.176 0.000 1.048 301 K CA 1.281 57.586 56.287 0.030 0.000 0.928 301 K CB -0.169 32.305 32.500 -0.042 0.000 0.713 301 K HN 0.070 nan 8.250 nan 0.000 0.442 302 F N 0.914 120.893 119.950 0.048 0.000 2.293 302 F HA -0.053 4.474 4.527 -0.001 0.000 0.300 302 F C 2.405 178.228 175.800 0.038 0.000 1.086 302 F CA 0.456 58.483 58.000 0.045 0.000 1.375 302 F CB -0.986 38.037 39.000 0.039 0.000 1.045 302 F HN 0.022 nan 8.300 nan 0.000 0.516 303 A N 0.181 123.135 122.820 0.223 0.000 1.897 303 A HA -0.082 4.237 4.320 -0.001 0.000 0.215 303 A C 2.319 179.970 177.584 0.111 0.000 1.181 303 A CA 1.098 53.219 52.037 0.140 0.000 0.620 303 A CB -0.910 18.157 19.000 0.113 0.000 0.821 303 A HN 0.297 nan 8.150 nan 0.000 0.443 304 I N 0.092 120.728 120.570 0.109 0.000 2.226 304 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 304 I C 1.571 177.741 176.117 0.088 0.000 1.100 304 I CA 1.416 62.768 61.300 0.086 0.000 1.374 304 I CB -0.353 37.693 38.000 0.076 0.000 1.057 304 I HN 0.236 nan 8.210 nan 0.000 0.413 305 D N 0.046 120.517 120.400 0.118 0.000 2.224 305 D HA -0.195 4.445 4.640 -0.001 0.000 0.205 305 D C 2.071 178.414 176.300 0.072 0.000 0.965 305 D CA 0.904 54.965 54.000 0.102 0.000 0.852 305 D CB -0.108 40.775 40.800 0.138 0.000 0.947 305 D HN 0.297 nan 8.370 nan 0.000 0.494 306 Q N 1.006 120.850 119.800 0.073 0.000 2.083 306 Q HA -0.099 4.240 4.340 -0.001 0.000 0.198 306 Q C 1.727 177.754 176.000 0.045 0.000 0.969 306 Q CA 1.317 57.149 55.803 0.048 0.000 0.838 306 Q CB 0.039 28.808 28.738 0.051 0.000 0.900 306 Q HN 0.244 nan 8.270 nan 0.000 0.436 307 E N -0.176 120.055 120.200 0.052 0.000 2.106 307 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 307 E C 1.866 178.490 176.600 0.040 0.000 0.984 307 E CA 1.056 57.483 56.400 0.044 0.000 0.806 307 E CB 0.032 29.759 29.700 0.046 0.000 0.750 307 E HN 0.253 nan 8.360 nan 0.000 0.458 308 K N 0.450 120.877 120.400 0.044 0.000 2.147 308 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 308 K C 2.116 178.737 176.600 0.036 0.000 1.049 308 K CA 0.611 56.922 56.287 0.040 0.000 0.936 308 K CB 0.012 32.539 32.500 0.045 0.000 0.722 308 K HN 0.154 nan 8.250 nan 0.000 0.446 309 L N 0.998 122.242 121.223 0.036 0.000 2.072 309 L HA -0.155 4.185 4.340 -0.001 0.000 0.205 309 L C 1.962 178.849 176.870 0.029 0.000 1.079 309 L CA 1.419 56.278 54.840 0.031 0.000 0.752 309 L CB -0.111 41.963 42.059 0.026 0.000 0.906 309 L HN 0.253 nan 8.230 nan 0.000 0.436 310 E N -0.452 119.766 120.200 0.029 0.000 2.153 310 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 310 E C 2.061 178.677 176.600 0.027 0.000 0.988 310 E CA 0.703 57.120 56.400 0.028 0.000 0.811 310 E CB 0.132 29.850 29.700 0.029 0.000 0.746 310 E HN 0.258 nan 8.360 nan 0.000 0.466 311 K N 0.805 121.222 120.400 0.028 0.000 2.002 311 K HA -0.118 4.201 4.320 -0.001 0.000 0.209 311 K C 2.135 178.750 176.600 0.024 0.000 1.048 311 K CA 0.993 57.295 56.287 0.025 0.000 0.930 311 K CB -0.308 32.208 32.500 0.026 0.000 0.714 311 K HN 0.180 nan 8.250 nan 0.000 0.438 312 M N 0.592 120.208 119.600 0.026 0.000 2.080 312 M HA -0.200 4.280 4.480 -0.001 0.000 0.260 312 M C 1.835 178.151 176.300 0.026 0.000 1.068 312 M CA 1.503 56.818 55.300 0.026 0.000 1.109 312 M CB -0.024 32.593 32.600 0.028 0.000 1.342 312 M HN 0.001 nan 8.290 nan 0.000 0.405 313 I N 0.308 120.894 120.570 0.027 0.000 2.315 313 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 313 I C 2.604 178.736 176.117 0.026 0.000 1.117 313 I CA 1.631 62.948 61.300 0.028 0.000 1.404 313 I CB -2.076 35.942 38.000 0.030 0.000 1.071 313 I HN 0.438 nan 8.210 nan 0.000 0.419 314 G N 0.553 109.367 108.800 0.024 0.000 2.432 314 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.219 314 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.219 314 G C 1.140 176.051 174.900 0.018 0.000 1.135 314 G CA 0.524 45.636 45.100 0.020 0.000 0.767 314 G HN 0.318 nan 8.290 nan 0.000 0.550 315 D N 0.029 120.441 120.400 0.019 0.000 2.363 315 D HA 0.049 4.689 4.640 -0.001 0.000 0.220 315 D C 2.076 178.387 176.300 0.017 0.000 0.994 315 D CA 0.304 54.314 54.000 0.017 0.000 0.890 315 D CB 0.202 41.013 40.800 0.018 0.000 0.906 315 D HN 0.332 nan 8.370 nan 0.000 0.530 316 L N -0.357 120.878 121.223 0.019 0.000 2.693 316 L HA 0.230 4.570 4.340 -0.001 0.000 0.235 316 L C 0.761 177.643 176.870 0.019 0.000 1.127 316 L CA -0.023 54.829 54.840 0.020 0.000 0.914 316 L CB 0.421 42.495 42.059 0.024 0.000 1.193 316 L HN -0.112 nan 8.230 nan 0.000 0.502 317 L N 0.000 121.233 121.223 0.017 0.000 2.949 317 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 317 L CA 0.000 54.848 54.840 0.014 0.000 0.813 317 L CB 0.000 42.067 42.059 0.014 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502