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 3lml_1_D DATA FIRST_RESID 20 DATA SEQUENCE TNFKAAAAER TKAGERGTVA LPLAASWGAA KEFVEINKEE DVEKKLGLSL DATA SEQUENCE AHQSFLLLRE TLKLAKTVLV YRLNDGIKAT ATLATDVVVT AKYGGIVGNS DATA SEQUENCE ITIKVDENVV DSSKKDVTTY LNEVAVDKQV VGTASELIDS NYVSFKTTST DATA SEQUENCE SELQQSSGTT LVGGTDQPVT NLDYTQFLVS AEGEYFDTIA FPVSSSDVAL DATA SEQUENCE KTSFVSFVKR XRDEQGVKIK GVVANXPADY EGIINVRNGV TLRDGTILEP DATA SEQUENCE HQVVAWVAGA DASASXLKSN TFVKYDGAID ATPRLANDEA EEALQNGEFV DATA SEQUENCE LTFDARDKAV YVEQDLNSLT TFSKEKSSKF RKNKISRILD GINNDTRRNI DATA SEQUENCE LDAIKERKDA NTDIPADENG VQFILSXQTA YLNELQDSGA ITNFDSTADI DATA SEQUENCE TVSLNNNVDG FIVNQSIEPV DSGEKFYFTT EVKL 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 20 T HA 0.000 nan 4.350 nan 0.000 0.228 20 T C 0.000 174.755 174.700 0.091 0.000 1.109 20 T CA 0.000 62.138 62.100 0.064 0.000 1.349 20 T CB 0.000 68.897 68.868 0.048 0.000 0.612 21 N N 0.828 119.615 118.700 0.144 0.000 2.622 21 N HA 0.243 4.983 4.740 -0.000 0.000 0.213 21 N C 0.771 176.421 175.510 0.234 0.000 1.037 21 N CA 0.311 53.479 53.050 0.197 0.000 0.999 21 N CB -0.121 38.538 38.487 0.285 0.000 1.342 21 N HN 0.340 nan 8.380 nan 0.000 0.465 22 F N 2.371 122.306 119.950 -0.024 0.000 2.025 22 F HA 0.116 4.643 4.527 0.000 0.000 0.291 22 F C 2.239 178.086 175.800 0.078 0.000 1.150 22 F CA 0.987 58.982 58.000 -0.008 0.000 1.166 22 F CB -0.720 38.270 39.000 -0.016 0.000 0.995 22 F HN -0.128 nan 8.300 nan 0.000 0.474 23 K N 0.341 120.923 120.400 0.303 0.000 2.520 23 K HA -0.073 4.247 4.320 -0.000 0.000 0.197 23 K C 1.704 178.367 176.600 0.106 0.000 1.043 23 K CA 0.727 57.117 56.287 0.172 0.000 0.944 23 K CB -0.466 32.090 32.500 0.093 0.000 0.770 23 K HN 0.211 nan 8.250 nan 0.000 0.480 24 A N 0.653 123.535 122.820 0.103 0.000 2.264 24 A HA 0.113 4.433 4.320 -0.000 0.000 0.207 24 A C 1.393 179.000 177.584 0.040 0.000 1.196 24 A CA 1.261 53.333 52.037 0.059 0.000 0.778 24 A CB -0.138 18.896 19.000 0.056 0.000 0.779 24 A HN 0.281 nan 8.150 nan 0.000 0.483 25 A N -2.753 120.100 122.820 0.054 0.000 2.405 25 A HA 0.587 4.907 4.320 -0.000 0.000 0.224 25 A C 1.318 178.953 177.584 0.085 0.000 1.245 25 A CA 0.810 52.869 52.037 0.036 0.000 1.203 25 A CB -0.762 18.234 19.000 -0.007 0.000 1.108 25 A HN 0.889 nan 8.150 nan 0.000 0.451 26 A N 0.025 122.918 122.820 0.121 0.000 1.935 26 A HA 0.480 4.800 4.320 -0.000 0.000 0.214 26 A C 2.044 179.604 177.584 -0.041 0.000 1.178 26 A CA 1.658 53.757 52.037 0.103 0.000 0.640 26 A CB -0.420 18.597 19.000 0.029 0.000 0.825 26 A HN 1.368 nan 8.150 nan 0.000 0.447 27 A N -0.967 121.837 122.820 -0.027 0.000 2.218 27 A HA 0.118 4.438 4.320 -0.000 0.000 0.209 27 A C 1.703 179.271 177.584 -0.025 0.000 1.168 27 A CA 0.759 52.770 52.037 -0.042 0.000 0.804 27 A CB -0.197 18.783 19.000 -0.032 0.000 0.834 27 A HN 0.343 nan 8.150 nan 0.000 0.482 28 E N 0.389 120.584 120.200 -0.009 0.000 2.274 28 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 28 E C 1.848 178.440 176.600 -0.014 0.000 0.996 28 E CA 0.537 56.932 56.400 -0.008 0.000 0.840 28 E CB -0.099 29.600 29.700 -0.001 0.000 0.772 28 E HN 0.595 nan 8.360 nan 0.000 0.491 29 R N -0.742 119.747 120.500 -0.018 0.000 2.240 29 R HA 0.052 4.392 4.340 -0.000 0.000 0.203 29 R C 1.749 178.025 176.300 -0.039 0.000 1.011 29 R CA 0.909 56.993 56.100 -0.026 0.000 1.007 29 R CB 0.295 30.584 30.300 -0.019 0.000 0.911 29 R HN -0.016 nan 8.270 nan 0.000 0.468 30 T N 0.079 114.605 114.554 -0.047 0.000 3.039 30 T HA 0.068 4.418 4.350 -0.000 0.000 0.250 30 T C 0.807 175.486 174.700 -0.034 0.000 1.052 30 T CA 0.055 62.125 62.100 -0.050 0.000 1.125 30 T CB 0.311 69.138 68.868 -0.067 0.000 0.908 30 T HN -0.085 nan 8.240 nan 0.000 0.473 31 K N 1.962 122.345 120.400 -0.028 0.000 2.339 31 K HA 0.368 4.688 4.320 -0.000 0.000 0.260 31 K C -0.027 176.565 176.600 -0.014 0.000 0.989 31 K CA 0.081 56.357 56.287 -0.019 0.000 0.888 31 K CB 0.249 32.741 32.500 -0.014 0.000 0.983 31 K HN 0.284 nan 8.250 nan 0.000 0.515 32 A N -0.119 122.696 122.820 -0.009 0.000 2.330 32 A HA 0.748 5.068 4.320 -0.000 0.000 0.329 32 A C 0.340 177.924 177.584 -0.001 0.000 1.135 32 A CA 0.378 52.412 52.037 -0.004 0.000 0.817 32 A CB 1.504 20.503 19.000 -0.000 0.000 1.269 32 A HN 0.788 nan 8.150 nan 0.000 0.469 33 G N 0.084 108.885 108.800 0.001 0.000 2.253 33 G HA2 0.012 3.972 3.960 -0.000 0.000 0.190 33 G HA3 0.012 3.972 3.960 -0.000 0.000 0.190 33 G C -0.808 174.093 174.900 0.001 0.000 1.274 33 G CA -0.292 44.810 45.100 0.004 0.000 1.275 33 G HN 0.850 nan 8.290 nan 0.000 0.518 34 E N 1.363 121.564 120.200 0.002 0.000 2.152 34 E HA 0.534 4.884 4.350 -0.000 0.000 0.285 34 E C 0.546 177.143 176.600 -0.004 0.000 1.043 34 E CA -0.363 56.037 56.400 -0.000 0.000 0.839 34 E CB 1.471 31.174 29.700 0.004 0.000 1.069 34 E HN 0.349 nan 8.360 nan 0.000 0.399 35 R N 1.243 121.737 120.500 -0.010 0.000 3.139 35 R HA 0.405 4.745 4.340 -0.000 0.000 0.218 35 R C 0.599 176.893 176.300 -0.009 0.000 1.637 35 R CA -0.519 55.574 56.100 -0.012 0.000 0.971 35 R CB -0.155 30.133 30.300 -0.020 0.000 2.211 35 R HN 0.671 nan 8.270 nan 0.000 0.535 36 G N 0.492 109.286 108.800 -0.009 0.000 3.597 36 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.243 36 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.243 36 G C -0.049 174.863 174.900 0.020 0.000 1.275 36 G CA 0.693 45.795 45.100 0.004 0.000 0.878 36 G HN 0.600 nan 8.290 nan 0.000 0.611 37 T N -2.922 111.664 114.554 0.052 0.000 2.924 37 T HA 0.660 5.010 4.350 -0.000 0.000 0.291 37 T C -0.451 174.323 174.700 0.123 0.000 1.045 37 T CA -0.282 61.864 62.100 0.076 0.000 1.015 37 T CB 1.970 70.894 68.868 0.094 0.000 1.103 37 T HN 1.640 nan 8.240 nan 0.000 0.496 38 V N 0.238 120.214 119.914 0.104 0.000 2.962 38 V HA 0.889 5.009 4.120 -0.000 0.000 0.313 38 V C -0.894 175.232 176.094 0.053 0.000 1.099 38 V CA -0.826 61.533 62.300 0.099 0.000 0.971 38 V CB 1.695 33.553 31.823 0.058 0.000 1.028 38 V HN 1.511 nan 8.190 nan 0.000 0.430 39 A N 5.375 128.147 122.820 -0.080 0.000 2.260 39 A HA 0.812 5.132 4.320 -0.000 0.000 0.314 39 A C -1.070 176.646 177.584 0.219 0.000 1.257 39 A CA -0.439 51.596 52.037 -0.004 0.000 0.871 39 A CB 0.910 19.634 19.000 -0.460 0.000 1.166 39 A HN 1.246 nan 8.150 nan 0.000 0.522 40 L N 5.221 126.595 121.223 0.251 0.000 2.356 40 L HA 0.678 5.018 4.340 -0.000 0.000 0.277 40 L C -2.558 174.231 176.870 -0.134 0.000 0.996 40 L CA -1.993 52.894 54.840 0.077 0.000 0.822 40 L CB 2.378 44.471 42.059 0.056 0.000 1.256 40 L HN 0.434 nan 8.230 nan 0.000 0.413 41 P HA 0.304 nan 4.420 nan 0.000 0.284 41 P C -1.048 175.974 177.300 -0.462 0.000 1.432 41 P CA -0.188 62.356 63.100 -0.927 0.000 0.929 41 P CB 0.994 31.707 31.700 -1.646 0.000 1.158 42 L N 2.650 123.690 121.223 -0.305 0.000 2.299 42 L HA 0.794 5.134 4.340 -0.000 0.000 0.268 42 L C 0.626 177.360 176.870 -0.227 0.000 1.012 42 L CA -1.163 53.564 54.840 -0.188 0.000 0.816 42 L CB 1.714 43.744 42.059 -0.049 0.000 1.355 42 L HN 0.212 nan 8.230 nan 0.000 0.457 43 A N 1.042 123.764 122.820 -0.163 0.000 3.064 43 A HA 0.693 5.013 4.320 -0.000 0.000 0.339 43 A C 0.040 177.535 177.584 -0.148 0.000 1.078 43 A CA -0.413 51.519 52.037 -0.175 0.000 0.869 43 A CB 0.146 19.059 19.000 -0.146 0.000 1.067 43 A HN 0.641 nan 8.150 nan 0.000 0.480 44 A N 0.492 123.232 122.820 -0.134 0.000 2.409 44 A HA 0.511 4.831 4.320 -0.000 0.000 0.246 44 A C 1.161 178.696 177.584 -0.082 0.000 1.099 44 A CA 0.470 52.457 52.037 -0.083 0.000 0.789 44 A CB 0.178 19.156 19.000 -0.036 0.000 1.053 44 A HN 1.077 nan 8.150 nan 0.000 0.503 45 S N -0.938 114.746 115.700 -0.026 0.000 2.559 45 S HA 0.205 4.675 4.470 -0.000 0.000 0.226 45 S C -0.329 174.389 174.600 0.197 0.000 1.000 45 S CA -0.187 58.029 58.200 0.027 0.000 0.948 45 S CB 0.137 63.324 63.200 -0.022 0.000 0.870 45 S HN 0.738 nan 8.310 nan 0.000 0.497 46 W N 0.520 121.778 121.300 -0.070 0.000 3.544 46 W HA 0.493 5.153 4.660 -0.000 0.000 0.326 46 W C -0.961 175.445 176.519 -0.188 0.000 1.137 46 W CA -0.409 56.911 57.345 -0.043 0.000 1.252 46 W CB 1.185 30.668 29.460 0.040 0.000 1.302 46 W HN 0.223 nan 8.180 nan 0.000 0.467 47 G N 1.375 109.652 108.800 -0.872 0.000 2.336 47 G HA2 0.379 4.339 3.960 -0.000 0.000 0.300 47 G HA3 0.379 4.339 3.960 -0.000 0.000 0.300 47 G C 0.220 174.283 174.900 -1.395 0.000 1.375 47 G CA -0.134 44.265 45.100 -1.169 0.000 0.885 47 G HN 0.979 nan 8.290 nan 0.000 0.599 48 A N -0.448 121.661 122.820 -1.185 0.000 1.958 48 A HA 0.446 4.766 4.320 -0.000 0.000 0.221 48 A C 1.886 179.241 177.584 -0.381 0.000 1.178 48 A CA 3.053 54.706 52.037 -0.639 0.000 0.642 48 A CB -0.996 17.799 19.000 -0.341 0.000 0.816 48 A HN 2.903 nan 8.150 nan 0.000 0.453 49 A N -2.461 120.103 122.820 -0.426 0.000 2.406 49 A HA 0.040 4.360 4.320 -0.000 0.000 0.675 49 A C 0.683 178.076 177.584 -0.318 0.000 0.167 49 A CA 1.000 52.825 52.037 -0.354 0.000 0.098 49 A CB -1.858 17.001 19.000 -0.235 0.000 3.910 49 A HN 1.166 nan 8.150 nan 0.000 0.539 50 K N -0.697 119.423 120.400 -0.466 0.000 3.341 50 K HA -0.205 4.115 4.320 -0.000 0.000 0.305 50 K C 0.078 176.587 176.600 -0.152 0.000 1.270 50 K CA 2.174 58.287 56.287 -0.291 0.000 0.897 50 K CB -0.937 31.525 32.500 -0.063 0.000 1.264 50 K HN 0.973 nan 8.250 nan 0.000 0.468 51 E N -0.887 119.093 120.200 -0.367 0.000 2.393 51 E HA 0.421 4.771 4.350 -0.000 0.000 0.273 51 E C -0.711 175.789 176.600 -0.166 0.000 0.918 51 E CA -0.912 55.427 56.400 -0.101 0.000 0.773 51 E CB 1.093 30.759 29.700 -0.056 0.000 1.275 51 E HN -0.083 nan 8.360 nan 0.000 0.451 52 F N 0.583 120.609 119.950 0.126 0.000 2.378 52 F HA 0.415 4.942 4.527 0.000 0.000 0.319 52 F C 0.125 175.932 175.800 0.012 0.000 1.155 52 F CA -0.304 57.771 58.000 0.124 0.000 1.157 52 F CB 1.076 40.177 39.000 0.168 0.000 1.252 52 F HN 0.053 nan 8.300 nan 0.000 0.550 53 V N 1.243 121.310 119.914 0.256 0.000 2.668 53 V HA 0.202 4.322 4.120 -0.000 0.000 0.304 53 V C -0.735 175.430 176.094 0.119 0.000 1.071 53 V CA -1.047 61.316 62.300 0.105 0.000 0.894 53 V CB 1.757 33.583 31.823 0.004 0.000 1.008 53 V HN 0.691 nan 8.190 nan 0.000 0.425 54 E N 5.183 125.430 120.200 0.078 0.000 2.200 54 E HA 0.630 4.980 4.350 -0.000 0.000 0.283 54 E C -0.951 175.666 176.600 0.028 0.000 1.015 54 E CA -0.491 55.944 56.400 0.058 0.000 0.819 54 E CB 1.300 31.026 29.700 0.043 0.000 1.081 54 E HN 0.736 nan 8.360 nan 0.000 0.397 55 I N 2.347 122.929 120.570 0.019 0.000 2.582 55 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 55 I C -0.309 175.808 176.117 -0.001 0.000 1.066 55 I CA -0.656 60.640 61.300 -0.007 0.000 1.053 55 I CB 1.931 39.903 38.000 -0.047 0.000 1.241 55 I HN 0.431 nan 8.210 nan 0.000 0.421 56 N N 4.023 122.722 118.700 -0.002 0.000 2.325 56 N HA 0.178 4.918 4.740 -0.000 0.000 0.220 56 N C -0.498 175.012 175.510 0.000 0.000 1.176 56 N CA -0.303 52.749 53.050 0.004 0.000 0.861 56 N CB 0.829 39.322 38.487 0.010 0.000 1.230 56 N HN 0.556 nan 8.380 nan 0.000 0.479 57 K N 1.070 121.468 120.400 -0.004 0.000 2.318 57 K HA 0.228 4.548 4.320 -0.000 0.000 0.249 57 K C 0.689 177.281 176.600 -0.014 0.000 0.942 57 K CA -0.576 55.709 56.287 -0.002 0.000 0.808 57 K CB 2.683 35.186 32.500 0.005 0.000 1.189 57 K HN -0.088 nan 8.250 nan 0.000 0.428 58 E N 2.394 122.588 120.200 -0.009 0.000 2.114 58 E HA -0.315 4.035 4.350 -0.000 0.000 0.199 58 E C 1.033 177.621 176.600 -0.020 0.000 1.008 58 E CA 1.944 58.333 56.400 -0.018 0.000 0.810 58 E CB 0.242 29.944 29.700 0.004 0.000 0.739 58 E HN 0.651 nan 8.360 nan 0.000 0.456 59 E N 0.858 121.057 120.200 -0.001 0.000 2.130 59 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 59 E C 1.659 178.261 176.600 0.003 0.000 0.998 59 E CA 1.442 57.847 56.400 0.009 0.000 0.806 59 E CB -0.573 29.139 29.700 0.019 0.000 0.738 59 E HN 0.379 nan 8.360 nan 0.000 0.459 60 D N 1.284 121.678 120.400 -0.009 0.000 2.133 60 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 60 D C 2.243 178.518 176.300 -0.041 0.000 0.997 60 D CA 1.367 55.359 54.000 -0.013 0.000 0.840 60 D CB -0.320 40.469 40.800 -0.019 0.000 0.947 60 D HN 0.091 nan 8.370 nan 0.000 0.452 61 V N 0.832 120.685 119.914 -0.102 0.000 2.231 61 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 61 V C 2.472 178.503 176.094 -0.106 0.000 1.054 61 V CA 2.218 64.387 62.300 -0.218 0.000 1.015 61 V CB -0.565 31.032 31.823 -0.377 0.000 0.638 61 V HN 0.231 nan 8.190 nan 0.000 0.444 62 E N -0.035 120.151 120.200 -0.024 0.000 2.072 62 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 62 E C 2.356 179.014 176.600 0.096 0.000 0.985 62 E CA 1.375 57.812 56.400 0.061 0.000 0.801 62 E CB -0.146 29.593 29.700 0.066 0.000 0.750 62 E HN 0.514 nan 8.360 nan 0.000 0.452 63 K N 0.347 120.798 120.400 0.086 0.000 2.148 63 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 63 K C 1.610 178.303 176.600 0.154 0.000 1.050 63 K CA 1.313 57.678 56.287 0.129 0.000 0.942 63 K CB 0.150 32.708 32.500 0.097 0.000 0.724 63 K HN -0.014 nan 8.250 nan 0.000 0.446 64 K N -0.601 119.866 120.400 0.111 0.000 2.308 64 K HA 0.066 4.386 4.320 -0.000 0.000 0.197 64 K C 0.918 177.622 176.600 0.173 0.000 1.049 64 K CA 0.188 56.540 56.287 0.109 0.000 0.991 64 K CB 0.496 33.013 32.500 0.028 0.000 0.836 64 K HN -0.015 nan 8.250 nan 0.000 0.500 65 L N -0.776 120.562 121.223 0.191 0.000 3.016 65 L HA 0.321 4.661 4.340 -0.000 0.000 0.267 65 L C 0.946 178.019 176.870 0.338 0.000 1.182 65 L CA 0.540 55.554 54.840 0.289 0.000 0.997 65 L CB 0.626 42.821 42.059 0.226 0.000 1.354 65 L HN 0.337 nan 8.230 nan 0.000 0.569 66 G N -0.543 108.387 108.800 0.217 0.000 2.220 66 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.269 66 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.269 66 G C 0.339 175.279 174.900 0.066 0.000 0.977 66 G CA 0.702 45.814 45.100 0.020 0.000 0.634 66 G HN 0.156 nan 8.290 nan 0.000 0.539 67 L N -0.050 121.289 121.223 0.193 0.000 2.279 67 L HA 0.788 5.128 4.340 -0.000 0.000 0.262 67 L C 0.800 177.862 176.870 0.320 0.000 1.019 67 L CA -0.535 54.453 54.840 0.245 0.000 0.823 67 L CB 1.247 43.407 42.059 0.168 0.000 1.358 67 L HN 0.211 nan 8.230 nan 0.000 0.432 68 S N 0.104 115.991 115.700 0.312 0.000 2.580 68 S HA 0.157 4.627 4.470 -0.000 0.000 0.274 68 S C 0.965 175.779 174.600 0.357 0.000 1.329 68 S CA -0.445 57.901 58.200 0.244 0.000 1.036 68 S CB 0.531 63.837 63.200 0.176 0.000 0.919 68 S HN 0.503 nan 8.310 nan 0.000 0.515 69 L N 5.001 126.328 121.223 0.173 0.000 2.261 69 L HA 0.097 4.437 4.340 -0.000 0.000 0.216 69 L C 2.134 179.170 176.870 0.277 0.000 1.114 69 L CA 2.271 57.197 54.840 0.143 0.000 0.777 69 L CB -1.052 41.010 42.059 0.006 0.000 0.910 69 L HN 0.837 nan 8.230 nan 0.000 0.440 70 A N -2.088 120.866 122.820 0.223 0.000 2.167 70 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 70 A C 1.187 178.881 177.584 0.183 0.000 1.151 70 A CA 0.013 52.150 52.037 0.167 0.000 0.735 70 A CB -0.907 18.153 19.000 0.099 0.000 0.802 70 A HN 0.566 nan 8.150 nan 0.000 0.467 71 H N -0.336 118.835 119.070 0.169 0.000 2.913 71 H HA 0.044 4.600 4.556 -0.000 0.000 0.365 71 H C 1.163 176.485 175.328 -0.009 0.000 1.155 71 H CA 0.951 57.031 56.048 0.053 0.000 1.417 71 H CB 0.793 30.550 29.762 -0.008 0.000 1.386 71 H HN 0.289 nan 8.280 nan 0.000 0.614 72 Q N 1.657 121.546 119.800 0.148 0.000 2.369 72 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 72 Q C 1.831 177.878 176.000 0.078 0.000 0.963 72 Q CA 1.324 57.189 55.803 0.103 0.000 0.894 72 Q CB 0.087 28.828 28.738 0.006 0.000 0.965 72 Q HN 0.577 nan 8.270 nan 0.000 0.475 73 S N -0.594 115.112 115.700 0.010 0.000 2.447 73 S HA -0.027 4.443 4.470 -0.000 0.000 0.233 73 S C 0.467 174.794 174.600 -0.454 0.000 1.006 73 S CA 0.685 58.609 58.200 -0.460 0.000 0.957 73 S CB -0.153 62.404 63.200 -1.071 0.000 0.773 73 S HN 0.444 nan 8.310 nan 0.000 0.507 74 F N 1.032 121.019 119.950 0.061 0.000 2.837 74 F HA 0.404 4.931 4.527 0.000 0.000 0.298 74 F C 1.365 177.196 175.800 0.052 0.000 1.161 74 F CA -0.489 57.535 58.000 0.040 0.000 1.353 74 F CB -0.232 38.794 39.000 0.042 0.000 0.951 74 F HN 0.084 nan 8.300 nan 0.000 0.508 75 L N 0.210 121.528 121.223 0.159 0.000 1.956 75 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 75 L C 2.236 179.186 176.870 0.133 0.000 1.073 75 L CA 1.912 56.827 54.840 0.125 0.000 0.762 75 L CB -0.302 41.800 42.059 0.072 0.000 0.889 75 L HN 0.321 nan 8.230 nan 0.000 0.433 76 L N -0.730 120.560 121.223 0.111 0.000 2.042 76 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 76 L C 2.613 179.555 176.870 0.119 0.000 1.076 76 L CA 0.933 55.836 54.840 0.105 0.000 0.749 76 L CB -0.771 41.330 42.059 0.070 0.000 0.893 76 L HN 0.378 nan 8.230 nan 0.000 0.432 77 L N 0.292 121.600 121.223 0.141 0.000 1.990 77 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 77 L C 2.780 179.709 176.870 0.098 0.000 1.072 77 L CA 1.811 56.719 54.840 0.113 0.000 0.755 77 L CB -0.614 41.519 42.059 0.123 0.000 0.889 77 L HN 0.110 nan 8.230 nan 0.000 0.432 78 R N -0.524 120.052 120.500 0.128 0.000 2.083 78 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 78 R C 2.063 178.441 176.300 0.129 0.000 1.137 78 R CA 1.537 57.706 56.100 0.116 0.000 0.951 78 R CB -0.554 29.825 30.300 0.132 0.000 0.851 78 R HN 0.464 nan 8.270 nan 0.000 0.434 79 E N 0.002 120.298 120.200 0.159 0.000 2.153 79 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 79 E C 1.944 178.656 176.600 0.185 0.000 0.988 79 E CA 1.420 57.949 56.400 0.214 0.000 0.811 79 E CB -0.240 29.610 29.700 0.250 0.000 0.746 79 E HN 0.365 nan 8.360 nan 0.000 0.466 80 T N 1.528 116.148 114.554 0.109 0.000 2.812 80 T HA -0.007 4.343 4.350 -0.000 0.000 0.264 80 T C 2.072 176.775 174.700 0.006 0.000 1.042 80 T CA 0.463 62.584 62.100 0.037 0.000 1.140 80 T CB -0.176 68.713 68.868 0.036 0.000 0.870 80 T HN 0.087 nan 8.240 nan 0.000 0.445 81 L N 0.737 121.982 121.223 0.036 0.000 2.450 81 L HA -0.042 4.298 4.340 -0.000 0.000 0.224 81 L C 2.445 179.336 176.870 0.036 0.000 1.149 81 L CA 0.946 55.802 54.840 0.026 0.000 0.816 81 L CB -0.449 41.629 42.059 0.032 0.000 0.932 81 L HN 0.234 nan 8.230 nan 0.000 0.449 82 K N -0.075 120.366 120.400 0.069 0.000 2.211 82 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 82 K C 1.558 178.186 176.600 0.048 0.000 1.047 82 K CA 1.118 57.468 56.287 0.105 0.000 0.935 82 K CB 0.103 32.744 32.500 0.234 0.000 0.728 82 K HN 0.373 nan 8.250 nan 0.000 0.452 83 L N -1.597 119.594 121.223 -0.053 0.000 3.076 83 L HA 0.246 4.586 4.340 -0.000 0.000 0.271 83 L C 0.271 177.088 176.870 -0.089 0.000 1.152 83 L CA -0.377 54.405 54.840 -0.096 0.000 0.996 83 L CB 0.686 42.600 42.059 -0.241 0.000 1.453 83 L HN -0.105 nan 8.230 nan 0.000 0.571 84 A N 0.601 123.372 122.820 -0.082 0.000 2.363 84 A HA 0.226 4.546 4.320 -0.000 0.000 0.270 84 A C 1.069 178.642 177.584 -0.018 0.000 1.121 84 A CA -0.171 51.834 52.037 -0.052 0.000 0.800 84 A CB 0.941 19.914 19.000 -0.044 0.000 1.052 84 A HN 0.199 nan 8.150 nan 0.000 0.493 85 K N 0.998 121.392 120.400 -0.009 0.000 2.076 85 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 85 K C -0.089 176.517 176.600 0.009 0.000 1.051 85 K CA 1.585 57.873 56.287 0.002 0.000 0.949 85 K CB 0.103 32.605 32.500 0.004 0.000 0.726 85 K HN 0.700 nan 8.250 nan 0.000 0.443 86 T N 0.536 115.099 114.554 0.016 0.000 2.876 86 T HA 0.468 4.818 4.350 -0.000 0.000 0.289 86 T C -1.402 173.318 174.700 0.034 0.000 1.014 86 T CA -0.810 61.305 62.100 0.025 0.000 0.986 86 T CB 2.388 71.276 68.868 0.033 0.000 1.021 86 T HN -0.171 nan 8.240 nan 0.000 0.458 87 V N 3.456 123.392 119.914 0.037 0.000 2.531 87 V HA 0.419 4.539 4.120 -0.000 0.000 0.301 87 V C -0.532 175.610 176.094 0.080 0.000 1.034 87 V CA -0.832 61.500 62.300 0.053 0.000 0.865 87 V CB 1.718 33.564 31.823 0.038 0.000 0.995 87 V HN 0.754 nan 8.190 nan 0.000 0.424 88 L N 5.265 126.558 121.223 0.117 0.000 2.352 88 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 88 L C -0.006 177.100 176.870 0.394 0.000 1.109 88 L CA -0.360 54.597 54.840 0.195 0.000 0.952 88 L CB 1.338 43.413 42.059 0.028 0.000 1.314 88 L HN 0.496 nan 8.230 nan 0.000 0.427 89 V N 4.197 124.278 119.914 0.278 0.000 2.508 89 V HA 0.115 4.235 4.120 -0.000 0.000 0.281 89 V C -0.816 175.384 176.094 0.177 0.000 1.041 89 V CA -0.107 62.309 62.300 0.193 0.000 1.016 89 V CB 1.075 32.933 31.823 0.059 0.000 0.984 89 V HN 0.507 nan 8.190 nan 0.000 0.478 90 Y N 7.245 127.436 120.300 -0.182 0.000 2.331 90 Y HA 0.494 5.043 4.550 -0.000 0.000 0.338 90 Y C 0.389 176.043 175.900 -0.409 0.000 0.992 90 Y CA -0.800 56.961 58.100 -0.566 0.000 1.121 90 Y CB 0.794 38.721 38.460 -0.888 0.000 1.184 90 Y HN 0.650 nan 8.280 nan 0.000 0.469 91 R N 7.254 127.231 120.500 -0.873 0.000 2.291 91 R HA 0.124 4.464 4.340 -0.000 0.000 0.333 91 R C 0.393 176.167 176.300 -0.877 0.000 1.082 91 R CA 0.265 55.952 56.100 -0.690 0.000 0.948 91 R CB 0.216 30.195 30.300 -0.535 0.000 1.009 91 R HN 1.074 nan 8.270 nan 0.000 0.460 92 L N 3.143 124.045 121.223 -0.535 0.000 2.027 92 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 92 L C 1.185 177.886 176.870 -0.282 0.000 1.074 92 L CA 1.422 56.040 54.840 -0.370 0.000 0.745 92 L CB -0.445 41.365 42.059 -0.414 0.000 0.898 92 L HN 0.653 nan 8.230 nan 0.000 0.433 93 N N -1.284 117.264 118.700 -0.252 0.000 2.452 93 N HA 0.268 5.008 4.740 -0.000 0.000 0.296 93 N C -0.398 175.004 175.510 -0.180 0.000 1.304 93 N CA -0.471 52.474 53.050 -0.174 0.000 0.956 93 N CB 0.385 38.792 38.487 -0.133 0.000 1.106 93 N HN -0.019 nan 8.380 nan 0.000 0.555 94 D N -4.279 116.046 120.400 -0.125 0.000 2.992 94 D HA 0.655 5.295 4.640 -0.000 0.000 0.349 94 D C -1.294 174.968 176.300 -0.064 0.000 1.393 94 D CA 0.191 54.125 54.000 -0.110 0.000 0.887 94 D CB 1.094 41.833 40.800 -0.100 0.000 1.447 94 D HN 0.920 nan 8.370 nan 0.000 0.524 95 G N -0.425 108.349 108.800 -0.043 0.000 2.356 95 G HA2 0.375 4.335 3.960 -0.000 0.000 0.294 95 G HA3 0.375 4.335 3.960 -0.000 0.000 0.294 95 G C -1.228 173.671 174.900 -0.001 0.000 1.423 95 G CA -0.724 44.367 45.100 -0.015 0.000 0.806 95 G HN 0.365 nan 8.290 nan 0.000 0.527 96 I N 0.604 121.180 120.570 0.011 0.000 2.692 96 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 96 I C 0.665 176.805 176.117 0.038 0.000 1.159 96 I CA 0.241 61.551 61.300 0.016 0.000 1.423 96 I CB 0.760 38.770 38.000 0.017 0.000 1.380 96 I HN 0.364 nan 8.210 nan 0.000 0.580 97 K N 4.741 125.159 120.400 0.030 0.000 2.227 97 K HA 0.492 4.812 4.320 -0.000 0.000 0.280 97 K C 0.006 176.642 176.600 0.061 0.000 1.041 97 K CA -0.517 55.803 56.287 0.054 0.000 0.905 97 K CB 1.158 33.666 32.500 0.014 0.000 1.068 97 K HN 0.726 nan 8.250 nan 0.000 0.470 98 A N 3.054 125.933 122.820 0.098 0.000 2.531 98 A HA 0.178 4.498 4.320 -0.000 0.000 0.236 98 A C 0.053 177.665 177.584 0.046 0.000 1.062 98 A CA 0.361 52.441 52.037 0.071 0.000 0.760 98 A CB 0.101 19.151 19.000 0.084 0.000 0.995 98 A HN 0.717 nan 8.150 nan 0.000 0.501 99 T N -0.056 114.515 114.554 0.028 0.000 2.831 99 T HA 0.888 5.238 4.350 -0.000 0.000 0.287 99 T C -0.403 174.307 174.700 0.017 0.000 1.070 99 T CA 0.169 62.279 62.100 0.016 0.000 1.010 99 T CB 1.930 70.804 68.868 0.011 0.000 1.264 99 T HN 2.143 nan 8.240 nan 0.000 0.532 100 A N 0.425 123.254 122.820 0.016 0.000 2.574 100 A HA 0.577 4.897 4.320 -0.000 0.000 0.298 100 A C -1.021 176.581 177.584 0.030 0.000 0.987 100 A CA -0.876 51.175 52.037 0.022 0.000 0.678 100 A CB 0.467 19.482 19.000 0.025 0.000 1.296 100 A HN 0.637 nan 8.150 nan 0.000 0.420 101 T N 2.327 116.901 114.554 0.033 0.000 2.770 101 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 101 T C 0.037 174.766 174.700 0.049 0.000 0.997 101 T CA -0.120 62.004 62.100 0.040 0.000 0.949 101 T CB 0.418 69.305 68.868 0.031 0.000 0.941 101 T HN 0.541 nan 8.240 nan 0.000 0.457 102 L N 3.084 124.349 121.223 0.070 0.000 2.395 102 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 102 L C 1.508 178.411 176.870 0.055 0.000 1.133 102 L CA 0.005 54.890 54.840 0.075 0.000 0.812 102 L CB 0.438 42.569 42.059 0.119 0.000 1.125 102 L HN 0.912 nan 8.230 nan 0.000 0.452 103 A N 3.035 125.882 122.820 0.044 0.000 4.797 103 A HA -0.347 3.973 4.320 -0.000 0.000 0.360 103 A C 0.738 178.338 177.584 0.026 0.000 1.577 103 A CA 2.434 54.490 52.037 0.031 0.000 0.755 103 A CB -1.905 17.110 19.000 0.026 0.000 1.437 103 A HN 0.676 nan 8.150 nan 0.000 0.416 104 T N 0.360 114.929 114.554 0.026 0.000 2.892 104 T HA 0.520 4.870 4.350 -0.000 0.000 0.311 104 T C -0.939 173.777 174.700 0.026 0.000 1.033 104 T CA 0.509 62.622 62.100 0.022 0.000 0.991 104 T CB 0.946 69.823 68.868 0.015 0.000 0.981 104 T HN 0.638 nan 8.240 nan 0.000 0.457 105 D N 1.401 121.818 120.400 0.028 0.000 2.803 105 D HA -0.112 4.528 4.640 -0.000 0.000 0.233 105 D C -0.328 175.997 176.300 0.043 0.000 1.182 105 D CA 0.578 54.596 54.000 0.031 0.000 0.726 105 D CB -0.869 39.946 40.800 0.024 0.000 0.987 105 D HN 0.359 nan 8.370 nan 0.000 0.412 106 V N 0.839 120.788 119.914 0.058 0.000 2.384 106 V HA 0.145 4.265 4.120 -0.000 0.000 0.257 106 V C 0.448 176.606 176.094 0.106 0.000 0.969 106 V CA -0.859 61.495 62.300 0.090 0.000 0.910 106 V CB 1.442 33.326 31.823 0.101 0.000 1.150 106 V HN 0.161 nan 8.190 nan 0.000 0.481 107 V N 3.237 123.198 119.914 0.077 0.000 2.486 107 V HA 0.002 4.122 4.120 -0.000 0.000 0.290 107 V C 0.394 176.519 176.094 0.052 0.000 0.991 107 V CA 0.549 62.882 62.300 0.055 0.000 1.142 107 V CB 0.753 32.596 31.823 0.034 0.000 0.926 107 V HN 0.488 nan 8.190 nan 0.000 0.472 108 V N 5.574 125.503 119.914 0.025 0.000 2.334 108 V HA 0.471 4.591 4.120 -0.000 0.000 0.281 108 V C 0.374 176.423 176.094 -0.076 0.000 1.016 108 V CA -0.321 61.940 62.300 -0.064 0.000 0.832 108 V CB 1.740 33.545 31.823 -0.031 0.000 0.999 108 V HN 1.012 nan 8.190 nan 0.000 0.439 109 T N 2.372 116.858 114.554 -0.112 0.000 2.888 109 T HA 0.832 5.182 4.350 -0.000 0.000 0.284 109 T C 0.126 174.788 174.700 -0.064 0.000 1.017 109 T CA -0.339 61.724 62.100 -0.062 0.000 1.022 109 T CB 1.883 70.721 68.868 -0.051 0.000 1.013 109 T HN 0.905 nan 8.240 nan 0.000 0.465 110 A N 2.217 125.054 122.820 0.029 0.000 2.466 110 A HA 0.314 4.634 4.320 -0.000 0.000 0.238 110 A C 1.522 179.118 177.584 0.021 0.000 1.074 110 A CA -0.247 51.884 52.037 0.155 0.000 0.774 110 A CB 0.028 19.245 19.000 0.362 0.000 1.015 110 A HN 1.116 nan 8.150 nan 0.000 0.498 111 K N 0.183 120.575 120.400 -0.014 0.000 2.001 111 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 111 K C -0.347 175.816 176.600 -0.727 0.000 1.048 111 K CA 1.242 57.254 56.287 -0.459 0.000 0.932 111 K CB -0.240 31.850 32.500 -0.683 0.000 0.715 111 K HN 0.699 nan 8.250 nan 0.000 0.437 112 Y N -0.608 119.198 120.300 -0.823 0.000 2.596 112 Y HA 0.480 5.030 4.550 -0.000 0.000 0.326 112 Y C 0.706 176.344 175.900 -0.437 0.000 1.167 112 Y CA -1.044 56.555 58.100 -0.836 0.000 1.246 112 Y CB 0.893 38.502 38.460 -1.420 0.000 1.347 112 Y HN 0.042 nan 8.280 nan 0.000 0.515 113 G N -0.794 107.958 108.800 -0.079 0.000 2.367 113 G HA2 0.552 4.512 3.960 -0.000 0.000 0.314 113 G HA3 0.552 4.512 3.960 -0.000 0.000 0.314 113 G C -0.393 174.569 174.900 0.104 0.000 1.130 113 G CA -0.050 45.065 45.100 0.024 0.000 0.864 113 G HN 1.017 nan 8.290 nan 0.000 0.486 114 G N 0.381 109.280 108.800 0.165 0.000 2.333 114 G HA2 0.202 4.162 3.960 -0.000 0.000 0.330 114 G HA3 0.202 4.162 3.960 -0.000 0.000 0.330 114 G C 0.686 175.697 174.900 0.185 0.000 1.465 114 G CA -0.248 44.954 45.100 0.170 0.000 0.996 114 G HN 1.359 nan 8.290 nan 0.000 0.655 115 I N -0.884 119.749 120.570 0.104 0.000 2.800 115 I HA -0.045 4.125 4.170 -0.000 0.000 0.266 115 I C 1.901 178.050 176.117 0.053 0.000 1.249 115 I CA 1.008 62.347 61.300 0.066 0.000 1.458 115 I CB -0.533 37.484 38.000 0.029 0.000 1.093 115 I HN 0.226 nan 8.210 nan 0.000 0.466 116 V N 2.279 122.246 119.914 0.087 0.000 2.759 116 V HA -0.088 4.032 4.120 -0.000 0.000 0.256 116 V C 2.755 178.754 176.094 -0.159 0.000 1.080 116 V CA 1.813 64.076 62.300 -0.063 0.000 1.101 116 V CB -1.154 30.584 31.823 -0.141 0.000 0.698 116 V HN 0.669 nan 8.190 nan 0.000 0.477 117 G N 0.549 109.373 108.800 0.041 0.000 2.471 117 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 117 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 117 G C 1.234 176.138 174.900 0.006 0.000 1.125 117 G CA 0.502 45.634 45.100 0.053 0.000 0.775 117 G HN 0.558 nan 8.290 nan 0.000 0.548 118 N N 0.803 119.508 118.700 0.008 0.000 2.521 118 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 118 N C 1.604 177.099 175.510 -0.025 0.000 1.146 118 N CA 0.555 53.605 53.050 -0.000 0.000 0.893 118 N CB 0.306 38.798 38.487 0.008 0.000 0.975 118 N HN 0.200 nan 8.380 nan 0.000 0.451 119 S N 0.079 115.745 115.700 -0.057 0.000 2.540 119 S HA 0.278 4.748 4.470 -0.000 0.000 0.218 119 S C 0.849 175.407 174.600 -0.069 0.000 0.977 119 S CA -0.332 57.829 58.200 -0.065 0.000 0.918 119 S CB 0.807 63.956 63.200 -0.085 0.000 0.806 119 S HN 0.181 nan 8.310 nan 0.000 0.496 120 I N 2.281 122.809 120.570 -0.070 0.000 2.474 120 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 120 I C 0.334 176.452 176.117 0.002 0.000 1.048 120 I CA 0.142 61.413 61.300 -0.048 0.000 1.383 120 I CB 1.316 39.292 38.000 -0.039 0.000 1.412 120 I HN -0.022 nan 8.210 nan 0.000 0.531 121 T N 6.668 121.249 114.554 0.046 0.000 3.237 121 T HA 0.522 4.872 4.350 -0.000 0.000 0.319 121 T C -0.954 173.841 174.700 0.160 0.000 1.037 121 T CA -0.477 61.664 62.100 0.069 0.000 1.048 121 T CB 0.612 69.488 68.868 0.012 0.000 1.081 121 T HN 0.212 nan 8.240 nan 0.000 0.455 122 I N 4.727 125.379 120.570 0.136 0.000 2.331 122 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 122 I C 0.225 176.439 176.117 0.161 0.000 0.998 122 I CA -0.242 61.167 61.300 0.182 0.000 1.267 122 I CB 1.529 39.642 38.000 0.188 0.000 1.386 122 I HN 0.513 nan 8.210 nan 0.000 0.476 123 K N 6.744 127.270 120.400 0.211 0.000 2.507 123 K HA 0.532 4.852 4.320 -0.000 0.000 0.253 123 K C -1.613 175.064 176.600 0.128 0.000 0.969 123 K CA -0.545 55.835 56.287 0.155 0.000 0.908 123 K CB 1.669 34.279 32.500 0.184 0.000 1.127 123 K HN 0.459 nan 8.250 nan 0.000 0.437 124 V N 4.522 124.485 119.914 0.082 0.000 2.383 124 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 124 V C -1.016 175.100 176.094 0.037 0.000 1.036 124 V CA -0.090 62.242 62.300 0.053 0.000 0.889 124 V CB 1.181 33.026 31.823 0.037 0.000 0.985 124 V HN 0.858 nan 8.190 nan 0.000 0.459 125 D N 3.869 124.288 120.400 0.032 0.000 2.650 125 D HA 0.441 5.081 4.640 -0.000 0.000 0.255 125 D C -0.650 175.657 176.300 0.011 0.000 1.135 125 D CA -0.448 53.566 54.000 0.023 0.000 1.099 125 D CB 1.204 42.021 40.800 0.029 0.000 1.273 125 D HN 0.711 nan 8.370 nan 0.000 0.628 126 E N 0.240 120.445 120.200 0.008 0.000 2.231 126 E HA 0.184 4.534 4.350 -0.000 0.000 0.277 126 E C -0.569 176.032 176.600 0.002 0.000 0.999 126 E CA -0.460 55.941 56.400 0.003 0.000 0.827 126 E CB 1.066 30.767 29.700 0.002 0.000 1.101 126 E HN 0.292 nan 8.360 nan 0.000 0.393 127 N N 2.479 121.177 118.700 -0.002 0.000 2.497 127 N HA -0.022 4.718 4.740 -0.000 0.000 0.268 127 N C 1.220 176.730 175.510 -0.001 0.000 1.171 127 N CA -0.251 52.797 53.050 -0.003 0.000 0.948 127 N CB 0.935 39.417 38.487 -0.007 0.000 1.069 127 N HN 0.363 nan 8.380 nan 0.000 0.460 128 V N 1.731 121.646 119.914 0.001 0.000 2.649 128 V HA -0.037 4.083 4.120 -0.000 0.000 0.248 128 V C 1.318 177.411 176.094 -0.000 0.000 1.054 128 V CA 0.928 63.229 62.300 0.001 0.000 1.073 128 V CB -0.097 31.728 31.823 0.003 0.000 0.699 128 V HN 0.485 nan 8.190 nan 0.000 0.463 129 V N 1.390 121.303 119.914 -0.001 0.000 3.577 129 V HA 0.352 4.472 4.120 -0.000 0.000 0.294 129 V C 0.214 176.306 176.094 -0.003 0.000 1.317 129 V CA 0.983 63.282 62.300 -0.002 0.000 1.169 129 V CB -1.133 30.689 31.823 -0.002 0.000 1.011 129 V HN 0.751 nan 8.190 nan 0.000 0.426 130 D N -1.102 119.296 120.400 -0.003 0.000 2.676 130 D HA -0.031 4.609 4.640 -0.000 0.000 0.170 130 D C 0.866 177.163 176.300 -0.005 0.000 1.202 130 D CA 0.213 54.210 54.000 -0.005 0.000 1.364 130 D CB 0.429 41.225 40.800 -0.006 0.000 1.411 130 D HN -0.109 nan 8.370 nan 0.000 0.664 131 S N 0.922 116.620 115.700 -0.004 0.000 2.488 131 S HA -0.182 4.288 4.470 -0.000 0.000 0.246 131 S C 1.789 176.386 174.600 -0.005 0.000 0.992 131 S CA 2.049 60.247 58.200 -0.004 0.000 0.963 131 S CB 0.027 63.226 63.200 -0.002 0.000 0.754 131 S HN 0.527 nan 8.310 nan 0.000 0.519 132 S N -0.484 115.212 115.700 -0.006 0.000 2.496 132 S HA 0.200 4.670 4.470 -0.000 0.000 0.224 132 S C 0.583 175.176 174.600 -0.011 0.000 0.996 132 S CA -0.113 58.083 58.200 -0.008 0.000 0.927 132 S CB 0.014 63.209 63.200 -0.008 0.000 0.774 132 S HN 0.433 nan 8.310 nan 0.000 0.524 133 K N 0.445 120.838 120.400 -0.012 0.000 2.211 133 K HA 0.628 4.948 4.320 -0.000 0.000 0.237 133 K C -1.116 175.475 176.600 -0.016 0.000 1.002 133 K CA -0.887 55.389 56.287 -0.017 0.000 0.885 133 K CB 0.956 33.445 32.500 -0.018 0.000 1.136 133 K HN -0.050 nan 8.250 nan 0.000 0.448 134 K N 0.475 120.861 120.400 -0.023 0.000 2.281 134 K HA 0.292 4.612 4.320 -0.000 0.000 0.242 134 K C -1.310 175.277 176.600 -0.021 0.000 0.971 134 K CA -0.700 55.576 56.287 -0.019 0.000 0.834 134 K CB 1.128 33.614 32.500 -0.023 0.000 1.181 134 K HN 0.301 nan 8.250 nan 0.000 0.435 135 D N 1.292 121.687 120.400 -0.009 0.000 2.505 135 D HA 0.163 4.803 4.640 -0.000 0.000 0.242 135 D C -0.967 175.336 176.300 0.004 0.000 1.136 135 D CA -0.239 53.758 54.000 -0.005 0.000 0.954 135 D CB 0.546 41.350 40.800 0.007 0.000 1.002 135 D HN 0.092 nan 8.370 nan 0.000 0.512 136 V N 2.457 122.362 119.914 -0.016 0.000 2.405 136 V HA 0.283 4.403 4.120 -0.000 0.000 0.264 136 V C 0.925 177.029 176.094 0.016 0.000 1.048 136 V CA -0.191 62.109 62.300 0.000 0.000 0.966 136 V CB 0.661 32.445 31.823 -0.065 0.000 1.015 136 V HN 0.488 nan 8.190 nan 0.000 0.477 137 T N 1.558 116.138 114.554 0.043 0.000 2.887 137 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 137 T C -0.301 174.389 174.700 -0.017 0.000 1.021 137 T CA -0.578 61.500 62.100 -0.036 0.000 1.000 137 T CB 1.950 70.738 68.868 -0.134 0.000 1.034 137 T HN 0.485 nan 8.240 nan 0.000 0.467 138 T N 3.176 117.656 114.554 -0.123 0.000 2.797 138 T HA 0.573 4.923 4.350 -0.000 0.000 0.279 138 T C -1.306 173.221 174.700 -0.288 0.000 0.991 138 T CA -0.326 61.735 62.100 -0.065 0.000 0.979 138 T CB 0.443 69.317 68.868 0.010 0.000 0.943 138 T HN 0.596 nan 8.240 nan 0.000 0.444 139 Y N 1.569 121.809 120.300 -0.100 0.000 2.487 139 Y HA 0.710 5.260 4.550 -0.000 0.000 0.337 139 Y C -0.244 175.534 175.900 -0.204 0.000 1.076 139 Y CA -1.538 56.477 58.100 -0.142 0.000 1.115 139 Y CB 1.472 39.879 38.460 -0.089 0.000 1.235 139 Y HN 0.407 nan 8.280 nan 0.000 0.468 140 L N 3.311 124.494 121.223 -0.067 0.000 2.490 140 L HA 0.456 4.796 4.340 -0.000 0.000 0.256 140 L C -0.859 175.965 176.870 -0.076 0.000 1.089 140 L CA -0.433 54.313 54.840 -0.157 0.000 0.916 140 L CB 0.020 41.870 42.059 -0.348 0.000 1.188 140 L HN 0.855 nan 8.230 nan 0.000 0.476 141 N N 2.801 121.478 118.700 -0.038 0.000 2.862 141 N HA -0.164 4.576 4.740 -0.000 0.000 0.246 141 N C -0.182 175.328 175.510 0.000 0.000 1.111 141 N CA 0.531 53.566 53.050 -0.025 0.000 0.688 141 N CB -0.472 37.998 38.487 -0.028 0.000 1.018 141 N HN 0.678 nan 8.380 nan 0.000 0.556 142 E N -2.020 118.190 120.200 0.018 0.000 3.628 142 E HA -0.168 4.182 4.350 -0.000 0.000 0.309 142 E C -0.826 175.876 176.600 0.169 0.000 0.839 142 E CA 1.245 57.658 56.400 0.021 0.000 1.123 142 E CB -0.906 28.776 29.700 -0.030 0.000 1.568 142 E HN 0.440 nan 8.360 nan 0.000 0.440 143 V N -0.557 119.473 119.914 0.194 0.000 2.483 143 V HA 0.792 4.912 4.120 -0.000 0.000 0.297 143 V C -0.058 176.036 176.094 -0.001 0.000 1.027 143 V CA -0.280 62.094 62.300 0.123 0.000 0.855 143 V CB 1.541 33.376 31.823 0.019 0.000 0.995 143 V HN 0.336 nan 8.190 nan 0.000 0.424 144 A N 4.776 127.497 122.820 -0.164 0.000 2.531 144 A HA 0.464 4.784 4.320 -0.000 0.000 0.236 144 A C 0.822 178.222 177.584 -0.306 0.000 1.062 144 A CA 0.686 52.419 52.037 -0.507 0.000 0.760 144 A CB 0.719 19.431 19.000 -0.480 0.000 0.995 144 A HN 2.031 nan 8.150 nan 0.000 0.501 145 V N -1.760 117.946 119.914 -0.346 0.000 3.392 145 V HA 0.427 4.547 4.120 -0.000 0.000 0.285 145 V C -0.284 175.748 176.094 -0.103 0.000 1.582 145 V CA 0.670 62.812 62.300 -0.262 0.000 1.034 145 V CB -0.254 31.185 31.823 -0.640 0.000 0.846 145 V HN 0.880 nan 8.190 nan 0.000 0.431 146 D N 0.482 120.808 120.400 -0.122 0.000 2.726 146 D HA 0.374 5.014 4.640 -0.000 0.000 0.203 146 D C -1.188 175.085 176.300 -0.045 0.000 1.297 146 D CA -0.115 53.881 54.000 -0.007 0.000 0.863 146 D CB 1.853 42.724 40.800 0.118 0.000 1.669 146 D HN 0.311 nan 8.370 nan 0.000 0.561 147 K N 2.970 123.351 120.400 -0.032 0.000 2.426 147 K HA 0.524 4.844 4.320 -0.000 0.000 0.254 147 K C -1.194 175.397 176.600 -0.015 0.000 0.936 147 K CA -0.560 55.703 56.287 -0.040 0.000 0.801 147 K CB 1.391 33.853 32.500 -0.063 0.000 1.139 147 K HN 0.432 nan 8.250 nan 0.000 0.424 148 Q N 2.472 122.260 119.800 -0.020 0.000 2.330 148 Q HA 0.349 4.689 4.340 -0.000 0.000 0.269 148 Q C -1.152 174.821 176.000 -0.046 0.000 1.022 148 Q CA -0.996 54.786 55.803 -0.034 0.000 0.796 148 Q CB 2.723 31.425 28.738 -0.060 0.000 1.271 148 Q HN 0.304 nan 8.270 nan 0.000 0.450 149 V N 4.034 123.926 119.914 -0.037 0.000 2.270 149 V HA 0.240 4.360 4.120 -0.000 0.000 0.263 149 V C 0.001 176.070 176.094 -0.042 0.000 1.066 149 V CA -0.440 61.839 62.300 -0.034 0.000 0.857 149 V CB 0.432 32.242 31.823 -0.022 0.000 1.099 149 V HN 0.557 nan 8.190 nan 0.000 0.476 150 V N 1.866 121.745 119.914 -0.058 0.000 3.019 150 V HA 0.955 5.075 4.120 -0.000 0.000 0.317 150 V C 0.894 176.957 176.094 -0.052 0.000 1.094 150 V CA 0.241 62.504 62.300 -0.063 0.000 1.000 150 V CB 1.827 33.590 31.823 -0.099 0.000 1.060 150 V HN 0.517 nan 8.190 nan 0.000 0.443 151 G N 0.216 108.989 108.800 -0.045 0.000 2.559 151 G HA2 0.257 4.217 3.960 -0.000 0.000 0.209 151 G HA3 0.257 4.217 3.960 -0.000 0.000 0.209 151 G C 0.631 175.509 174.900 -0.038 0.000 1.151 151 G CA 0.891 45.970 45.100 -0.035 0.000 0.824 151 G HN 0.955 nan 8.290 nan 0.000 0.543 152 T N -1.025 113.502 114.554 -0.044 0.000 2.950 152 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 152 T C 1.556 176.217 174.700 -0.064 0.000 1.035 152 T CA 0.366 62.440 62.100 -0.042 0.000 1.028 152 T CB 1.632 70.482 68.868 -0.030 0.000 1.109 152 T HN 0.201 nan 8.240 nan 0.000 0.514 153 A N 1.850 124.637 122.820 -0.056 0.000 1.972 153 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 153 A C 2.478 180.016 177.584 -0.076 0.000 1.169 153 A CA 2.239 54.232 52.037 -0.073 0.000 0.635 153 A CB -1.039 17.942 19.000 -0.030 0.000 0.810 153 A HN 0.778 nan 8.150 nan 0.000 0.446 154 S N -0.151 115.522 115.700 -0.045 0.000 2.383 154 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 154 S C 1.536 176.108 174.600 -0.046 0.000 1.026 154 S CA 1.307 59.489 58.200 -0.030 0.000 0.981 154 S CB -0.295 62.896 63.200 -0.016 0.000 0.818 154 S HN 0.730 nan 8.310 nan 0.000 0.472 155 E N 0.633 120.795 120.200 -0.063 0.000 2.510 155 E HA -0.003 4.347 4.350 -0.000 0.000 0.202 155 E C -0.355 176.183 176.600 -0.103 0.000 1.072 155 E CA 0.173 56.533 56.400 -0.067 0.000 0.883 155 E CB -0.235 29.428 29.700 -0.062 0.000 0.818 155 E HN 0.458 nan 8.360 nan 0.000 0.548 156 L N 2.065 123.188 121.223 -0.167 0.000 2.315 156 L HA 0.237 4.577 4.340 -0.000 0.000 0.283 156 L C -0.003 176.818 176.870 -0.081 0.000 1.089 156 L CA -0.193 54.468 54.840 -0.297 0.000 0.833 156 L CB 0.564 42.182 42.059 -0.734 0.000 1.170 156 L HN -0.034 nan 8.230 nan 0.000 0.442 157 I N 2.851 123.421 120.570 0.001 0.000 2.336 157 I HA 0.169 4.339 4.170 -0.000 0.000 0.292 157 I C -0.078 176.181 176.117 0.236 0.000 0.991 157 I CA -0.919 60.442 61.300 0.101 0.000 1.227 157 I CB 1.218 39.252 38.000 0.057 0.000 1.366 157 I HN 0.468 nan 8.210 nan 0.000 0.466 158 D N 4.439 124.977 120.400 0.231 0.000 2.506 158 D HA 0.100 4.740 4.640 -0.000 0.000 0.234 158 D C 0.278 176.650 176.300 0.120 0.000 1.143 158 D CA 0.495 54.604 54.000 0.181 0.000 0.871 158 D CB 0.668 41.501 40.800 0.055 0.000 1.190 158 D HN 0.632 nan 8.370 nan 0.000 0.459 159 S N 0.601 116.357 115.700 0.093 0.000 2.806 159 S HA 0.336 4.806 4.470 -0.000 0.000 0.315 159 S C 0.465 175.045 174.600 -0.034 0.000 1.127 159 S CA -0.963 57.284 58.200 0.078 0.000 0.918 159 S CB 0.888 64.200 63.200 0.187 0.000 1.240 159 S HN 0.409 nan 8.310 nan 0.000 0.552 160 N N -0.477 118.164 118.700 -0.098 0.000 2.485 160 N HA 0.164 4.904 4.740 -0.000 0.000 0.199 160 N C -0.427 174.762 175.510 -0.536 0.000 1.236 160 N CA 0.413 53.271 53.050 -0.320 0.000 0.852 160 N CB -0.121 38.145 38.487 -0.368 0.000 1.018 160 N HN 0.503 nan 8.380 nan 0.000 0.457 161 Y N -1.161 119.205 120.300 0.110 0.000 2.640 161 Y HA 0.181 4.731 4.550 -0.000 0.000 0.274 161 Y C 0.599 176.539 175.900 0.066 0.000 1.164 161 Y CA -0.459 57.739 58.100 0.164 0.000 1.189 161 Y CB 0.526 39.021 38.460 0.057 0.000 1.333 161 Y HN -0.159 nan 8.280 nan 0.000 0.494 162 V N -2.862 117.075 119.914 0.038 0.000 3.158 162 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 162 V C -0.478 175.397 176.094 -0.364 0.000 1.181 162 V CA -1.101 61.069 62.300 -0.217 0.000 1.054 162 V CB 1.980 33.531 31.823 -0.454 0.000 1.085 162 V HN -0.130 nan 8.190 nan 0.000 0.446 163 S N 1.043 116.454 115.700 -0.482 0.000 2.775 163 S HA 0.676 5.146 4.470 -0.000 0.000 0.277 163 S C -1.054 173.337 174.600 -0.349 0.000 1.156 163 S CA -0.249 57.751 58.200 -0.333 0.000 1.081 163 S CB 0.547 63.644 63.200 -0.172 0.000 1.054 163 S HN 0.553 nan 8.310 nan 0.000 0.482 164 F N 2.287 122.243 119.950 0.011 0.000 2.427 164 F HA 0.409 4.936 4.527 -0.000 0.000 0.352 164 F C 0.977 176.780 175.800 0.006 0.000 1.100 164 F CA -0.476 57.531 58.000 0.012 0.000 1.191 164 F CB 0.664 39.672 39.000 0.014 0.000 1.128 164 F HN 0.207 nan 8.300 nan 0.000 0.533 165 K N 1.853 122.354 120.400 0.168 0.000 2.414 165 K HA 0.169 4.489 4.320 -0.000 0.000 0.251 165 K C -0.197 176.456 176.600 0.089 0.000 1.037 165 K CA -0.425 55.920 56.287 0.096 0.000 0.980 165 K CB 1.291 33.822 32.500 0.052 0.000 1.280 165 K HN 0.645 nan 8.250 nan 0.000 0.451 166 T N 1.529 116.130 114.554 0.078 0.000 2.799 166 T HA 0.058 4.408 4.350 -0.000 0.000 0.296 166 T C 0.178 174.899 174.700 0.035 0.000 0.947 166 T CA 0.385 62.515 62.100 0.051 0.000 1.141 166 T CB 0.561 69.450 68.868 0.035 0.000 0.891 166 T HN 0.489 nan 8.240 nan 0.000 0.533 167 T N 2.745 117.317 114.554 0.030 0.000 2.804 167 T HA 0.445 4.795 4.350 -0.000 0.000 0.272 167 T C 1.618 176.327 174.700 0.016 0.000 0.986 167 T CA -0.295 61.818 62.100 0.022 0.000 0.999 167 T CB 0.989 69.871 68.868 0.022 0.000 1.307 167 T HN 0.602 nan 8.240 nan 0.000 0.586 168 S N 0.676 116.383 115.700 0.013 0.000 2.338 168 S HA -0.059 4.411 4.470 -0.000 0.000 0.218 168 S C 1.847 176.453 174.600 0.009 0.000 1.032 168 S CA 1.800 60.006 58.200 0.010 0.000 0.999 168 S CB -0.725 62.480 63.200 0.008 0.000 0.905 168 S HN 0.950 nan 8.310 nan 0.000 0.439 169 T N 0.861 115.421 114.554 0.010 0.000 3.584 169 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 169 T C 0.235 174.942 174.700 0.011 0.000 1.103 169 T CA -0.174 61.932 62.100 0.010 0.000 0.977 169 T CB -0.543 68.332 68.868 0.010 0.000 1.044 169 T HN -0.011 nan 8.240 nan 0.000 0.589 170 S N 2.660 118.367 115.700 0.012 0.000 2.465 170 S HA 0.214 4.684 4.470 -0.000 0.000 0.280 170 S C 0.059 174.663 174.600 0.007 0.000 1.232 170 S CA -0.275 57.932 58.200 0.013 0.000 1.066 170 S CB 0.258 63.465 63.200 0.013 0.000 0.929 170 S HN 0.461 nan 8.310 nan 0.000 0.494 171 E N 2.653 122.857 120.200 0.008 0.000 2.265 171 E HA 0.187 4.537 4.350 -0.000 0.000 0.262 171 E C -0.987 175.615 176.600 0.004 0.000 0.889 171 E CA -0.400 56.002 56.400 0.003 0.000 0.789 171 E CB 1.664 31.366 29.700 0.005 0.000 1.221 171 E HN 0.509 nan 8.360 nan 0.000 0.414 172 L N 3.709 124.929 121.223 -0.004 0.000 2.401 172 L HA 0.089 4.429 4.340 -0.000 0.000 0.283 172 L C -0.056 176.813 176.870 -0.001 0.000 1.151 172 L CA -0.053 54.783 54.840 -0.006 0.000 0.942 172 L CB 0.125 42.170 42.059 -0.024 0.000 1.283 172 L HN 0.282 nan 8.230 nan 0.000 0.442 173 Q N 1.910 121.714 119.800 0.007 0.000 2.259 173 Q HA 0.179 4.519 4.340 -0.000 0.000 0.246 173 Q C -0.337 175.669 176.000 0.011 0.000 0.920 173 Q CA -0.386 55.421 55.803 0.008 0.000 0.895 173 Q CB 1.443 30.187 28.738 0.010 0.000 1.220 173 Q HN 0.505 nan 8.270 nan 0.000 0.439 174 Q N 0.493 120.298 119.800 0.009 0.000 2.330 174 Q HA 0.338 4.678 4.340 -0.000 0.000 0.279 174 Q C -0.858 175.151 176.000 0.016 0.000 1.024 174 Q CA 0.154 55.965 55.803 0.013 0.000 0.900 174 Q CB 1.036 29.779 28.738 0.009 0.000 1.221 174 Q HN 0.342 nan 8.270 nan 0.000 0.396 175 S N 1.557 117.270 115.700 0.022 0.000 2.538 175 S HA 0.414 4.884 4.470 -0.000 0.000 0.288 175 S C 0.357 174.969 174.600 0.019 0.000 1.108 175 S CA -0.179 58.034 58.200 0.022 0.000 0.971 175 S CB 1.180 64.398 63.200 0.031 0.000 1.041 175 S HN 0.829 nan 8.310 nan 0.000 0.483 176 S N 2.791 118.495 115.700 0.008 0.000 2.428 176 S HA 0.331 4.801 4.470 -0.000 0.000 0.230 176 S C 1.002 175.594 174.600 -0.014 0.000 1.014 176 S CA 0.441 58.639 58.200 -0.004 0.000 0.957 176 S CB -0.249 62.944 63.200 -0.012 0.000 0.784 176 S HN 1.745 nan 8.310 nan 0.000 0.499 177 G N 0.584 109.380 108.800 -0.006 0.000 2.225 177 G HA2 0.280 4.240 3.960 -0.000 0.000 0.184 177 G HA3 0.280 4.240 3.960 -0.000 0.000 0.184 177 G C -0.699 174.197 174.900 -0.006 0.000 2.549 177 G CA -0.363 44.728 45.100 -0.015 0.000 0.925 177 G HN 0.363 nan 8.290 nan 0.000 0.550 178 T N 0.604 115.170 114.554 0.019 0.000 2.744 178 T HA 0.653 5.003 4.350 -0.000 0.000 0.291 178 T C 0.595 175.309 174.700 0.023 0.000 0.957 178 T CA 0.422 62.534 62.100 0.020 0.000 1.002 178 T CB 1.178 70.066 68.868 0.033 0.000 0.919 178 T HN 0.938 nan 8.240 nan 0.000 0.468 179 T N 5.175 119.734 114.554 0.009 0.000 2.907 179 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 179 T C -0.025 174.682 174.700 0.013 0.000 1.004 179 T CA -0.843 61.262 62.100 0.008 0.000 1.063 179 T CB 0.282 69.144 68.868 -0.009 0.000 0.992 179 T HN 0.449 nan 8.240 nan 0.000 0.483 180 L N 4.207 125.439 121.223 0.015 0.000 2.464 180 L HA 0.689 5.029 4.340 -0.000 0.000 0.264 180 L C 0.334 177.214 176.870 0.016 0.000 1.199 180 L CA 0.181 55.032 54.840 0.018 0.000 0.818 180 L CB 1.046 43.120 42.059 0.024 0.000 1.102 180 L HN 0.530 nan 8.230 nan 0.000 0.473 181 V N -0.232 119.694 119.914 0.020 0.000 3.204 181 V HA 0.746 4.866 4.120 -0.000 0.000 0.298 181 V C 0.254 176.361 176.094 0.023 0.000 1.328 181 V CA 0.348 62.659 62.300 0.018 0.000 1.035 181 V CB 1.941 33.771 31.823 0.011 0.000 1.095 181 V HN 0.838 nan 8.190 nan 0.000 0.442 182 G N 2.960 111.774 108.800 0.022 0.000 2.184 182 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.206 182 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.206 182 G C 0.618 175.537 174.900 0.031 0.000 0.995 182 G CA 0.122 45.235 45.100 0.022 0.000 0.651 182 G HN 1.912 nan 8.290 nan 0.000 0.511 183 G N 0.564 109.390 108.800 0.043 0.000 2.378 183 G HA2 0.656 4.616 3.960 -0.000 0.000 0.255 183 G HA3 0.656 4.616 3.960 -0.000 0.000 0.255 183 G C 0.265 175.193 174.900 0.046 0.000 1.270 183 G CA 1.283 46.420 45.100 0.062 0.000 0.876 183 G HN 1.589 nan 8.290 nan 0.000 0.521 184 T N -0.686 113.895 114.554 0.045 0.000 2.885 184 T HA 0.557 4.907 4.350 -0.000 0.000 0.322 184 T C -1.723 172.989 174.700 0.021 0.000 1.387 184 T CA -1.092 61.023 62.100 0.026 0.000 1.041 184 T CB 2.523 71.400 68.868 0.014 0.000 1.287 184 T HN 0.451 nan 8.240 nan 0.000 0.491 185 D N 2.155 122.558 120.400 0.006 0.000 2.492 185 D HA 0.239 4.879 4.640 -0.000 0.000 0.248 185 D C -0.103 176.185 176.300 -0.021 0.000 1.101 185 D CA -0.646 53.347 54.000 -0.011 0.000 0.840 185 D CB 1.685 42.473 40.800 -0.020 0.000 1.209 185 D HN 0.799 nan 8.370 nan 0.000 0.524 186 Q N 1.281 121.065 119.800 -0.026 0.000 2.304 186 Q HA 0.303 4.643 4.340 -0.000 0.000 0.260 186 Q C -2.281 173.699 176.000 -0.034 0.000 0.965 186 Q CA -1.485 54.303 55.803 -0.026 0.000 0.898 186 Q CB 0.574 29.298 28.738 -0.024 0.000 1.196 186 Q HN 0.204 nan 8.270 nan 0.000 0.402 187 P HA -0.083 nan 4.420 nan 0.000 0.267 187 P C -0.247 177.037 177.300 -0.027 0.000 1.201 187 P CA -0.145 62.940 63.100 -0.026 0.000 0.775 187 P CB 0.433 32.123 31.700 -0.016 0.000 0.854 188 V N 1.758 121.656 119.914 -0.026 0.000 2.479 188 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 188 V C 1.356 177.469 176.094 0.032 0.000 1.031 188 V CA 0.256 62.545 62.300 -0.019 0.000 1.038 188 V CB 0.011 31.823 31.823 -0.018 0.000 0.981 188 V HN 0.753 nan 8.190 nan 0.000 0.478 189 T N 2.707 117.283 114.554 0.037 0.000 2.928 189 T HA 0.223 4.573 4.350 -0.000 0.000 0.284 189 T C 1.118 175.899 174.700 0.135 0.000 1.008 189 T CA -0.390 61.747 62.100 0.062 0.000 1.057 189 T CB 0.649 69.540 68.868 0.038 0.000 1.018 189 T HN 0.739 nan 8.240 nan 0.000 0.493 190 N N 1.842 120.614 118.700 0.121 0.000 2.348 190 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 190 N C 1.686 177.312 175.510 0.194 0.000 1.019 190 N CA 0.532 53.678 53.050 0.161 0.000 0.880 190 N CB -0.164 38.362 38.487 0.064 0.000 0.965 190 N HN 0.545 nan 8.380 nan 0.000 0.437 191 L N 0.904 122.206 121.223 0.131 0.000 2.083 191 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 191 L C 1.617 178.567 176.870 0.134 0.000 1.083 191 L CA 1.189 56.098 54.840 0.115 0.000 0.752 191 L CB -0.208 41.894 42.059 0.072 0.000 0.899 191 L HN 0.100 nan 8.230 nan 0.000 0.433 192 D N -1.044 119.425 120.400 0.114 0.000 2.149 192 D HA -0.237 4.403 4.640 -0.000 0.000 0.198 192 D C 2.016 178.377 176.300 0.101 0.000 0.990 192 D CA 1.507 55.549 54.000 0.071 0.000 0.839 192 D CB -0.299 40.475 40.800 -0.043 0.000 0.948 192 D HN 0.340 nan 8.370 nan 0.000 0.460 193 Y N 0.976 121.346 120.300 0.116 0.000 2.333 193 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 193 Y C 2.629 178.696 175.900 0.278 0.000 1.144 193 Y CA 1.200 59.422 58.100 0.203 0.000 1.228 193 Y CB -0.371 38.163 38.460 0.124 0.000 0.985 193 Y HN -0.045 nan 8.280 nan 0.000 0.542 194 T N -0.905 113.836 114.554 0.310 0.000 2.770 194 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 194 T C 1.857 176.603 174.700 0.078 0.000 1.039 194 T CA 1.091 63.300 62.100 0.181 0.000 1.142 194 T CB -0.165 68.785 68.868 0.136 0.000 0.868 194 T HN 0.188 nan 8.240 nan 0.000 0.435 195 Q N 0.316 120.171 119.800 0.091 0.000 2.181 195 Q HA -0.036 4.304 4.340 -0.000 0.000 0.205 195 Q C 1.935 177.871 176.000 -0.107 0.000 0.980 195 Q CA 1.133 56.965 55.803 0.049 0.000 0.862 195 Q CB -0.557 28.259 28.738 0.130 0.000 0.905 195 Q HN 0.682 nan 8.270 nan 0.000 0.429 196 F N 0.397 120.126 119.950 -0.369 0.000 2.102 196 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 196 F C 1.829 177.286 175.800 -0.572 0.000 1.105 196 F CA 1.014 58.442 58.000 -0.953 0.000 1.239 196 F CB -0.078 38.571 39.000 -0.585 0.000 0.991 196 F HN -0.004 nan 8.300 nan 0.000 0.474 197 L N -0.023 120.807 121.223 -0.655 0.000 2.275 197 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 197 L C 2.181 178.672 176.870 -0.631 0.000 1.119 197 L CA 0.527 54.758 54.840 -1.014 0.000 0.790 197 L CB -0.626 40.923 42.059 -0.850 0.000 0.919 197 L HN 0.148 nan 8.230 nan 0.000 0.443 198 V N -1.499 118.234 119.914 -0.301 0.000 2.407 198 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 198 V C 2.404 178.473 176.094 -0.042 0.000 1.041 198 V CA 1.715 63.959 62.300 -0.093 0.000 1.040 198 V CB -0.149 31.656 31.823 -0.030 0.000 0.671 198 V HN 0.327 nan 8.190 nan 0.000 0.455 199 S N 0.504 116.146 115.700 -0.096 0.000 2.453 199 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 199 S C 2.152 176.883 174.600 0.219 0.000 1.005 199 S CA 1.010 59.259 58.200 0.081 0.000 0.949 199 S CB -0.297 62.959 63.200 0.093 0.000 0.774 199 S HN 0.609 nan 8.310 nan 0.000 0.510 200 A N 1.802 124.631 122.820 0.015 0.000 2.070 200 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 200 A C 1.922 179.703 177.584 0.328 0.000 1.159 200 A CA 1.085 53.187 52.037 0.108 0.000 0.656 200 A CB -0.387 18.413 19.000 -0.333 0.000 0.800 200 A HN 0.544 nan 8.150 nan 0.000 0.453 201 E N -0.641 119.711 120.200 0.254 0.000 2.150 201 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 201 E C 1.527 178.212 176.600 0.141 0.000 0.985 201 E CA 0.765 57.307 56.400 0.237 0.000 0.814 201 E CB -0.202 29.608 29.700 0.184 0.000 0.752 201 E HN 0.579 nan 8.360 nan 0.000 0.466 202 G N 1.048 109.914 108.800 0.110 0.000 3.591 202 G HA2 0.021 3.981 3.960 -0.000 0.000 0.282 202 G HA3 0.021 3.981 3.960 -0.000 0.000 0.282 202 G C 0.000 174.857 174.900 -0.072 0.000 1.238 202 G CA -0.180 44.934 45.100 0.025 0.000 0.993 202 G HN -0.074 nan 8.290 nan 0.000 0.542 203 E N -0.018 120.167 120.200 -0.025 0.000 2.317 203 E HA 0.277 4.627 4.350 -0.000 0.000 0.270 203 E C -1.261 175.357 176.600 0.029 0.000 0.885 203 E CA -0.727 55.610 56.400 -0.105 0.000 0.760 203 E CB 1.927 31.501 29.700 -0.210 0.000 1.227 203 E HN 0.330 nan 8.360 nan 0.000 0.434 204 Y N 2.527 122.759 120.300 -0.113 0.000 2.434 204 Y HA 0.347 4.897 4.550 0.000 0.000 0.341 204 Y C -0.030 175.797 175.900 -0.123 0.000 0.965 204 Y CA -1.002 56.968 58.100 -0.216 0.000 1.205 204 Y CB 0.379 38.755 38.460 -0.140 0.000 1.121 204 Y HN 0.350 nan 8.280 nan 0.000 0.507 205 F N -0.897 119.098 119.950 0.075 0.000 2.643 205 F HA 0.518 5.045 4.527 0.000 0.000 0.314 205 F C -0.582 175.228 175.800 0.016 0.000 1.096 205 F CA -1.607 56.408 58.000 0.025 0.000 0.953 205 F CB 1.115 40.120 39.000 0.007 0.000 1.345 205 F HN 0.162 nan 8.300 nan 0.000 0.468 206 D N -0.192 120.356 120.400 0.248 0.000 2.197 206 D HA 0.149 4.789 4.640 -0.000 0.000 0.212 206 D C -0.039 176.421 176.300 0.265 0.000 0.963 206 D CA 1.362 55.444 54.000 0.137 0.000 0.864 206 D CB 0.304 41.145 40.800 0.068 0.000 1.009 206 D HN 0.598 nan 8.370 nan 0.000 0.479 207 T N -0.022 114.738 114.554 0.342 0.000 2.907 207 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 207 T C -0.922 173.922 174.700 0.240 0.000 1.043 207 T CA -0.635 61.631 62.100 0.277 0.000 1.003 207 T CB 2.309 71.249 68.868 0.121 0.000 1.084 207 T HN -0.050 nan 8.240 nan 0.000 0.483 208 I N 1.683 122.387 120.570 0.223 0.000 2.498 208 I HA 0.750 4.920 4.170 -0.000 0.000 0.290 208 I C -0.805 175.503 176.117 0.317 0.000 1.032 208 I CA -0.925 60.450 61.300 0.125 0.000 1.073 208 I CB 1.134 39.189 38.000 0.091 0.000 1.251 208 I HN 0.775 nan 8.210 nan 0.000 0.426 209 A N 6.592 129.574 122.820 0.269 0.000 2.312 209 A HA 0.572 4.892 4.320 -0.000 0.000 0.326 209 A C -1.290 176.429 177.584 0.225 0.000 1.172 209 A CA -0.354 51.811 52.037 0.213 0.000 0.821 209 A CB 0.582 19.653 19.000 0.117 0.000 1.166 209 A HN 0.736 nan 8.150 nan 0.000 0.493 210 F N 4.598 124.420 119.950 -0.213 0.000 2.550 210 F HA 0.371 4.898 4.527 -0.000 0.000 0.348 210 F C -1.765 173.915 175.800 -0.201 0.000 1.219 210 F CA -1.967 55.785 58.000 -0.414 0.000 1.203 210 F CB 2.071 40.209 39.000 -1.437 0.000 1.436 210 F HN 0.452 nan 8.300 nan 0.000 0.541 211 P HA -0.054 nan 4.420 nan 0.000 0.271 211 P C 0.272 177.490 177.300 -0.137 0.000 1.535 211 P CA 0.592 63.658 63.100 -0.056 0.000 0.820 211 P CB 0.141 31.846 31.700 0.008 0.000 1.606 212 V N 0.394 120.013 119.914 -0.493 0.000 2.715 212 V HA 0.085 4.205 4.120 -0.000 0.000 0.299 212 V C 0.820 176.654 176.094 -0.433 0.000 1.054 212 V CA -0.091 61.798 62.300 -0.685 0.000 1.077 212 V CB 0.952 32.151 31.823 -1.039 0.000 0.972 212 V HN 0.241 nan 8.190 nan 0.000 0.484 213 S N 4.239 119.618 115.700 -0.534 0.000 2.563 213 S HA 0.008 4.478 4.470 -0.000 0.000 0.284 213 S C 1.383 175.781 174.600 -0.338 0.000 1.331 213 S CA 0.470 58.299 58.200 -0.617 0.000 1.047 213 S CB 0.914 63.839 63.200 -0.458 0.000 0.859 213 S HN 0.962 nan 8.310 nan 0.000 0.514 214 S N 3.328 118.875 115.700 -0.256 0.000 2.537 214 S HA -0.055 4.415 4.470 -0.000 0.000 0.240 214 S C 1.861 176.413 174.600 -0.081 0.000 0.981 214 S CA 0.763 58.905 58.200 -0.097 0.000 0.948 214 S CB -0.259 62.924 63.200 -0.029 0.000 0.759 214 S HN 0.673 nan 8.310 nan 0.000 0.531 215 S N 1.667 117.296 115.700 -0.118 0.000 2.436 215 S HA -0.107 4.363 4.470 -0.000 0.000 0.215 215 S C 0.886 175.449 174.600 -0.061 0.000 1.047 215 S CA 0.649 58.800 58.200 -0.083 0.000 1.086 215 S CB -0.486 62.655 63.200 -0.098 0.000 1.072 215 S HN 0.518 nan 8.310 nan 0.000 0.411 216 D N 1.774 122.128 120.400 -0.077 0.000 2.402 216 D HA 0.032 4.672 4.640 -0.000 0.000 0.268 216 D C 0.830 177.123 176.300 -0.011 0.000 1.294 216 D CA 0.051 54.024 54.000 -0.044 0.000 0.945 216 D CB 0.815 41.580 40.800 -0.058 0.000 1.112 216 D HN -0.003 nan 8.370 nan 0.000 0.517 217 V N 4.694 124.615 119.914 0.010 0.000 2.591 217 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 217 V C 2.461 178.588 176.094 0.055 0.000 1.053 217 V CA 1.480 63.801 62.300 0.035 0.000 1.068 217 V CB -0.522 31.318 31.823 0.029 0.000 0.689 217 V HN 0.668 nan 8.190 nan 0.000 0.462 218 A N 0.334 123.181 122.820 0.045 0.000 1.873 218 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 218 A C 2.257 179.895 177.584 0.090 0.000 1.193 218 A CA 2.140 54.210 52.037 0.055 0.000 0.629 218 A CB -0.688 18.338 19.000 0.044 0.000 0.826 218 A HN 0.459 nan 8.150 nan 0.000 0.447 219 L N -0.664 120.626 121.223 0.111 0.000 1.971 219 L HA -0.290 4.050 4.340 -0.000 0.000 0.215 219 L C 2.717 179.754 176.870 0.279 0.000 1.072 219 L CA 2.218 57.184 54.840 0.211 0.000 0.758 219 L CB -0.478 41.697 42.059 0.194 0.000 0.889 219 L HN 0.422 nan 8.230 nan 0.000 0.433 220 K N -0.902 119.658 120.400 0.268 0.000 2.089 220 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 220 K C 1.949 178.670 176.600 0.202 0.000 1.048 220 K CA 2.052 58.507 56.287 0.280 0.000 0.926 220 K CB -0.413 32.209 32.500 0.204 0.000 0.714 220 K HN 0.412 nan 8.250 nan 0.000 0.448 221 T N 0.880 115.511 114.554 0.130 0.000 2.701 221 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 221 T C 2.158 176.889 174.700 0.052 0.000 1.040 221 T CA 1.774 63.921 62.100 0.078 0.000 1.147 221 T CB -0.333 68.566 68.868 0.052 0.000 0.865 221 T HN 0.394 nan 8.240 nan 0.000 0.426 222 S N 1.392 117.131 115.700 0.065 0.000 2.442 222 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 222 S C 1.785 176.399 174.600 0.025 0.000 1.007 222 S CA 0.657 58.885 58.200 0.046 0.000 0.965 222 S CB -0.811 62.432 63.200 0.072 0.000 0.773 222 S HN 0.454 nan 8.310 nan 0.000 0.504 223 F N 2.778 122.606 119.950 -0.203 0.000 2.128 223 F HA 0.088 4.615 4.527 -0.000 0.000 0.295 223 F C 2.175 177.911 175.800 -0.106 0.000 1.100 223 F CA 0.908 58.666 58.000 -0.403 0.000 1.260 223 F CB -0.666 37.734 39.000 -1.000 0.000 1.009 223 F HN 0.063 nan 8.300 nan 0.000 0.476 224 V N -0.040 119.773 119.914 -0.168 0.000 2.469 224 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 224 V C 2.460 178.416 176.094 -0.229 0.000 1.064 224 V CA 2.035 64.211 62.300 -0.206 0.000 1.066 224 V CB -1.099 30.708 31.823 -0.026 0.000 0.667 224 V HN 0.384 nan 8.190 nan 0.000 0.461 225 S N -0.078 115.532 115.700 -0.151 0.000 2.345 225 S HA -0.189 4.280 4.470 -0.000 0.000 0.220 225 S C 1.774 176.280 174.600 -0.156 0.000 1.031 225 S CA 1.785 59.897 58.200 -0.147 0.000 0.996 225 S CB -0.543 62.614 63.200 -0.071 0.000 0.882 225 S HN 0.642 nan 8.310 nan 0.000 0.445 226 F N 2.955 122.760 119.950 -0.242 0.000 2.087 226 F HA -0.244 4.283 4.527 0.000 0.000 0.299 226 F C 2.041 177.700 175.800 -0.235 0.000 1.100 226 F CA 1.562 59.428 58.000 -0.224 0.000 1.226 226 F CB -0.519 38.334 39.000 -0.246 0.000 0.983 226 F HN -0.013 nan 8.300 nan 0.000 0.479 227 V N 0.618 120.223 119.914 -0.516 0.000 2.343 227 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 227 V C 2.364 178.289 176.094 -0.282 0.000 1.051 227 V CA 2.281 64.292 62.300 -0.480 0.000 1.036 227 V CB -0.857 30.785 31.823 -0.302 0.000 0.654 227 V HN 0.310 nan 8.190 nan 0.000 0.451 228 K N -0.124 120.099 120.400 -0.295 0.000 2.063 228 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 228 K C 1.373 177.821 176.600 -0.254 0.000 1.048 228 K CA 1.019 57.085 56.287 -0.369 0.000 0.928 228 K CB -0.138 32.021 32.500 -0.569 0.000 0.713 228 K HN 0.450 nan 8.250 nan 0.000 0.442 232 D N 1.345 121.717 120.400 -0.047 0.000 2.349 232 D HA -0.012 4.628 4.640 -0.000 0.000 0.224 232 D C 0.904 177.148 176.300 -0.092 0.000 1.029 232 D CA 0.859 54.820 54.000 -0.065 0.000 0.879 232 D CB 0.668 41.441 40.800 -0.045 0.000 0.906 232 D HN 0.377 nan 8.370 nan 0.000 0.528 233 E N -0.371 119.766 120.200 -0.106 0.000 2.475 233 E HA -0.024 4.326 4.350 -0.000 0.000 0.205 233 E C 1.261 177.805 176.600 -0.093 0.000 0.822 233 E CA 0.036 56.377 56.400 -0.098 0.000 1.240 233 E CB 0.489 30.126 29.700 -0.105 0.000 1.222 233 E HN -0.160 nan 8.360 nan 0.000 0.581 234 Q N -0.318 119.417 119.800 -0.108 0.000 2.408 234 Q HA 0.184 4.524 4.340 -0.000 0.000 0.205 234 Q C 0.886 176.826 176.000 -0.099 0.000 0.919 234 Q CA 1.038 56.782 55.803 -0.097 0.000 0.932 234 Q CB 0.985 29.658 28.738 -0.107 0.000 1.058 234 Q HN 0.456 nan 8.270 nan 0.000 0.517 235 G N -0.749 107.986 108.800 -0.108 0.000 2.176 235 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 235 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 235 G C -0.208 174.621 174.900 -0.118 0.000 0.979 235 G CA 0.315 45.349 45.100 -0.109 0.000 0.641 235 G HN 0.202 nan 8.290 nan 0.000 0.530 236 V N 2.444 122.276 119.914 -0.137 0.000 2.339 236 V HA 0.310 4.430 4.120 -0.000 0.000 0.261 236 V C 0.405 176.412 176.094 -0.146 0.000 1.058 236 V CA -0.794 61.406 62.300 -0.165 0.000 0.897 236 V CB 1.196 32.898 31.823 -0.203 0.000 1.052 236 V HN 0.205 nan 8.190 nan 0.000 0.480 237 K N 6.634 126.969 120.400 -0.109 0.000 2.110 237 K HA 0.316 4.636 4.320 -0.000 0.000 0.260 237 K C -0.085 176.470 176.600 -0.075 0.000 1.126 237 K CA 0.257 56.504 56.287 -0.067 0.000 1.005 237 K CB 0.084 32.579 32.500 -0.008 0.000 1.336 237 K HN 0.800 nan 8.250 nan 0.000 0.369 238 I N -1.990 118.538 120.570 -0.070 0.000 2.947 238 I HA 0.485 4.655 4.170 -0.000 0.000 0.314 238 I C -0.039 176.102 176.117 0.039 0.000 1.028 238 I CA -1.136 60.160 61.300 -0.006 0.000 1.077 238 I CB 1.493 39.516 38.000 0.040 0.000 1.274 238 I HN -0.113 nan 8.210 nan 0.000 0.485 239 K N 1.711 122.174 120.400 0.106 0.000 2.207 239 K HA 0.620 4.940 4.320 -0.000 0.000 0.255 239 K C -0.494 176.210 176.600 0.174 0.000 0.941 239 K CA -0.530 55.809 56.287 0.086 0.000 0.825 239 K CB 2.075 34.606 32.500 0.051 0.000 1.119 239 K HN 1.006 nan 8.250 nan 0.000 0.430 240 G N 0.335 109.235 108.800 0.167 0.000 2.448 240 G HA2 0.586 4.546 3.960 -0.000 0.000 0.324 240 G HA3 0.586 4.546 3.960 -0.000 0.000 0.324 240 G C -1.219 173.898 174.900 0.361 0.000 1.203 240 G CA -0.478 44.833 45.100 0.351 0.000 0.954 240 G HN 0.236 nan 8.290 nan 0.000 0.480 241 V N 1.520 121.699 119.914 0.441 0.000 2.447 241 V HA 0.589 4.709 4.120 -0.000 0.000 0.292 241 V C -0.066 176.174 176.094 0.243 0.000 1.021 241 V CA -0.661 61.787 62.300 0.248 0.000 0.850 241 V CB 1.034 32.916 31.823 0.098 0.000 1.005 241 V HN 0.844 nan 8.190 nan 0.000 0.426 242 V N 1.476 121.540 119.914 0.251 0.000 3.001 242 V HA 1.019 5.139 4.120 -0.000 0.000 0.314 242 V C 0.157 176.353 176.094 0.171 0.000 1.099 242 V CA -1.138 61.283 62.300 0.202 0.000 0.989 242 V CB 1.958 33.949 31.823 0.279 0.000 1.040 242 V HN 0.971 nan 8.190 nan 0.000 0.434 243 A N 2.477 125.387 122.820 0.150 0.000 2.290 243 A HA 0.720 5.040 4.320 -0.000 0.000 0.310 243 A C 0.361 178.023 177.584 0.131 0.000 1.202 243 A CA -0.356 51.767 52.037 0.144 0.000 0.837 243 A CB -0.351 18.741 19.000 0.154 0.000 1.139 243 A HN 1.214 nan 8.150 nan 0.000 0.509 247 A N 1.012 123.902 122.820 0.117 0.000 2.209 247 A HA 0.037 4.357 4.320 -0.000 0.000 0.212 247 A C 1.085 178.743 177.584 0.123 0.000 1.158 247 A CA 1.106 53.213 52.037 0.116 0.000 0.742 247 A CB -0.422 18.672 19.000 0.156 0.000 0.790 247 A HN 0.611 nan 8.150 nan 0.000 0.472 248 D N -2.638 117.829 120.400 0.112 0.000 2.692 248 D HA -0.240 4.400 4.640 -0.000 0.000 0.233 248 D C -0.691 175.718 176.300 0.181 0.000 1.172 248 D CA 0.970 55.029 54.000 0.097 0.000 0.636 248 D CB -1.541 39.281 40.800 0.036 0.000 1.028 248 D HN 0.529 nan 8.370 nan 0.000 0.419 249 Y N 0.087 120.409 120.300 0.037 0.000 2.421 249 Y HA 0.296 4.846 4.550 0.000 0.000 0.339 249 Y C 0.738 176.672 175.900 0.057 0.000 0.996 249 Y CA -1.181 56.934 58.100 0.025 0.000 1.046 249 Y CB 1.280 39.735 38.460 -0.009 0.000 1.226 249 Y HN -0.041 nan 8.280 nan 0.000 0.445 250 E N 2.288 122.274 120.200 -0.357 0.000 2.515 250 E HA -0.005 4.345 4.350 -0.000 0.000 0.201 250 E C 0.769 177.090 176.600 -0.464 0.000 1.071 250 E CA 1.025 57.254 56.400 -0.285 0.000 0.880 250 E CB -0.201 29.425 29.700 -0.123 0.000 0.828 250 E HN 0.872 nan 8.360 nan 0.000 0.540 251 G N 0.443 108.651 108.800 -0.987 0.000 3.088 251 G HA2 0.277 4.237 3.960 -0.000 0.000 0.217 251 G HA3 0.277 4.237 3.960 -0.000 0.000 0.217 251 G C 0.197 175.001 174.900 -0.160 0.000 1.159 251 G CA -0.268 44.479 45.100 -0.588 0.000 0.760 251 G HN 0.109 nan 8.290 nan 0.000 0.550 252 I N 1.240 121.775 120.570 -0.058 0.000 2.509 252 I HA 0.407 4.577 4.170 -0.000 0.000 0.293 252 I C -0.771 175.403 176.117 0.096 0.000 1.020 252 I CA -1.297 60.061 61.300 0.096 0.000 1.088 252 I CB 2.380 40.494 38.000 0.190 0.000 1.267 252 I HN -0.163 nan 8.210 nan 0.000 0.430 253 I N 4.881 125.514 120.570 0.104 0.000 2.336 253 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 253 I C 0.184 176.375 176.117 0.124 0.000 0.991 253 I CA -0.337 61.007 61.300 0.074 0.000 1.227 253 I CB 1.092 39.040 38.000 -0.086 0.000 1.366 253 I HN 0.609 nan 8.210 nan 0.000 0.466 254 N N 6.174 124.975 118.700 0.169 0.000 2.589 254 N HA 0.265 5.005 4.740 -0.000 0.000 0.232 254 N C -0.844 174.795 175.510 0.216 0.000 1.015 254 N CA -0.421 52.737 53.050 0.181 0.000 0.931 254 N CB 0.961 39.548 38.487 0.168 0.000 1.150 254 N HN 0.313 nan 8.380 nan 0.000 0.512 255 V N 3.614 123.642 119.914 0.190 0.000 2.529 255 V HA 0.017 4.137 4.120 -0.000 0.000 0.292 255 V C 1.492 177.703 176.094 0.195 0.000 1.028 255 V CA 0.038 62.479 62.300 0.234 0.000 1.074 255 V CB 1.090 33.026 31.823 0.189 0.000 0.958 255 V HN 0.721 nan 8.190 nan 0.000 0.481 256 R N 5.255 125.873 120.500 0.197 0.000 2.039 256 R HA 0.091 4.431 4.340 -0.000 0.000 0.218 256 R C 0.915 177.276 176.300 0.102 0.000 1.220 256 R CA 0.976 57.154 56.100 0.130 0.000 0.993 256 R CB -0.003 30.360 30.300 0.104 0.000 0.881 256 R HN 0.876 nan 8.270 nan 0.000 0.450 257 N N -0.641 118.115 118.700 0.094 0.000 2.563 257 N HA 0.376 5.116 4.740 -0.000 0.000 0.288 257 N C -0.169 175.374 175.510 0.055 0.000 1.246 257 N CA -0.262 52.822 53.050 0.057 0.000 0.946 257 N CB 1.018 39.520 38.487 0.025 0.000 1.213 257 N HN 0.267 nan 8.380 nan 0.000 0.578 258 G N -1.347 107.457 108.800 0.006 0.000 2.938 258 G HA2 0.673 4.633 3.960 -0.000 0.000 0.258 258 G HA3 0.673 4.633 3.960 -0.000 0.000 0.258 258 G C -0.546 174.292 174.900 -0.103 0.000 1.356 258 G CA -0.322 44.761 45.100 -0.029 0.000 1.052 258 G HN 0.782 nan 8.290 nan 0.000 0.550 259 V N -4.321 115.483 119.914 -0.184 0.000 3.182 259 V HA 0.907 5.027 4.120 -0.000 0.000 0.308 259 V C -0.667 175.272 176.094 -0.259 0.000 1.240 259 V CA -0.836 61.291 62.300 -0.288 0.000 1.063 259 V CB 1.503 32.981 31.823 -0.574 0.000 1.076 259 V HN 0.734 nan 8.190 nan 0.000 0.446 260 T N 2.627 117.020 114.554 -0.269 0.000 2.840 260 T HA 0.664 5.014 4.350 -0.000 0.000 0.287 260 T C -0.302 174.269 174.700 -0.214 0.000 0.991 260 T CA -0.343 61.633 62.100 -0.207 0.000 0.964 260 T CB 1.057 69.820 68.868 -0.175 0.000 0.954 260 T HN 0.694 nan 8.240 nan 0.000 0.438 261 L N 2.233 123.355 121.223 -0.169 0.000 2.475 261 L HA 0.466 4.806 4.340 -0.000 0.000 0.253 261 L C 2.266 179.085 176.870 -0.085 0.000 1.198 261 L CA -0.778 53.987 54.840 -0.126 0.000 0.814 261 L CB 0.469 42.483 42.059 -0.074 0.000 1.134 261 L HN 0.633 nan 8.230 nan 0.000 0.478 262 R N 0.764 121.232 120.500 -0.052 0.000 2.103 262 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 262 R C 1.444 177.725 176.300 -0.032 0.000 1.142 262 R CA 2.124 58.203 56.100 -0.034 0.000 0.960 262 R CB -0.183 30.112 30.300 -0.009 0.000 0.858 262 R HN 0.893 nan 8.270 nan 0.000 0.439 263 D N -1.525 118.860 120.400 -0.024 0.000 2.392 263 D HA 0.016 4.656 4.640 -0.000 0.000 0.228 263 D C 1.096 177.377 176.300 -0.032 0.000 1.003 263 D CA 0.965 54.952 54.000 -0.021 0.000 0.917 263 D CB -0.007 40.785 40.800 -0.012 0.000 0.890 263 D HN 0.474 nan 8.370 nan 0.000 0.532 264 G N -0.880 107.892 108.800 -0.047 0.000 2.195 264 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 264 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 264 G C 0.483 175.349 174.900 -0.057 0.000 0.984 264 G CA 0.249 45.317 45.100 -0.055 0.000 0.633 264 G HN 0.479 nan 8.290 nan 0.000 0.525 265 T N 1.690 116.213 114.554 -0.051 0.000 2.902 265 T HA 0.444 4.794 4.350 -0.000 0.000 0.301 265 T C 0.777 175.435 174.700 -0.070 0.000 1.012 265 T CA 0.465 62.536 62.100 -0.049 0.000 1.151 265 T CB 1.035 69.882 68.868 -0.034 0.000 0.946 265 T HN 0.367 nan 8.240 nan 0.000 0.542 266 I N 3.733 124.264 120.570 -0.064 0.000 2.336 266 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 266 I C -0.127 175.943 176.117 -0.077 0.000 0.991 266 I CA -0.582 60.671 61.300 -0.078 0.000 1.227 266 I CB 0.957 38.919 38.000 -0.062 0.000 1.366 266 I HN 0.335 nan 8.210 nan 0.000 0.466 267 L N 6.711 127.873 121.223 -0.102 0.000 2.298 267 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 267 L C 0.125 176.926 176.870 -0.114 0.000 1.013 267 L CA -0.543 54.232 54.840 -0.108 0.000 0.824 267 L CB 1.239 43.239 42.059 -0.097 0.000 1.221 267 L HN 0.604 nan 8.230 nan 0.000 0.418 268 E N 4.989 125.101 120.200 -0.146 0.000 2.390 268 E HA 0.048 4.398 4.350 -0.000 0.000 0.261 268 E C -1.390 175.135 176.600 -0.125 0.000 1.076 268 E CA -1.420 54.916 56.400 -0.106 0.000 0.905 268 E CB 0.746 30.424 29.700 -0.036 0.000 0.984 268 E HN 0.370 nan 8.360 nan 0.000 0.427 269 P HA -0.271 nan 4.420 nan 0.000 0.216 269 P C 0.963 178.285 177.300 0.036 0.000 1.154 269 P CA 1.899 65.025 63.100 0.044 0.000 0.865 269 P CB -0.159 31.595 31.700 0.090 0.000 0.789 270 H N -1.109 117.982 119.070 0.035 0.000 2.543 270 H HA -0.021 4.535 4.556 0.000 0.000 0.286 270 H C 1.849 177.187 175.328 0.017 0.000 1.037 270 H CA 1.105 57.160 56.048 0.012 0.000 1.250 270 H CB -0.881 28.863 29.762 -0.030 0.000 1.373 270 H HN 0.247 nan 8.280 nan 0.000 0.580 271 Q N 0.014 119.553 119.800 -0.435 0.000 2.390 271 Q HA 0.101 4.441 4.340 -0.000 0.000 0.216 271 Q C 2.286 178.280 176.000 -0.011 0.000 0.916 271 Q CA 0.652 56.300 55.803 -0.258 0.000 0.911 271 Q CB 0.486 29.030 28.738 -0.324 0.000 1.035 271 Q HN 0.377 nan 8.270 nan 0.000 0.541 272 V N 1.853 121.790 119.914 0.037 0.000 2.568 272 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 272 V C 2.422 178.664 176.094 0.247 0.000 1.072 272 V CA 1.746 64.175 62.300 0.214 0.000 1.084 272 V CB -0.721 31.230 31.823 0.213 0.000 0.676 272 V HN 0.357 nan 8.190 nan 0.000 0.469 273 V N -0.530 119.470 119.914 0.144 0.000 2.324 273 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 273 V C 2.548 178.708 176.094 0.110 0.000 1.060 273 V CA 2.042 64.411 62.300 0.115 0.000 1.042 273 V CB -1.736 30.140 31.823 0.087 0.000 0.650 273 V HN 0.421 nan 8.190 nan 0.000 0.450 274 A N 0.068 122.959 122.820 0.118 0.000 1.884 274 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 274 A C 1.936 179.591 177.584 0.118 0.000 1.197 274 A CA 2.462 54.563 52.037 0.106 0.000 0.637 274 A CB -1.319 17.748 19.000 0.112 0.000 0.827 274 A HN 0.883 nan 8.150 nan 0.000 0.450 275 W N 0.658 121.945 121.300 -0.021 0.000 2.353 275 W HA -0.179 4.481 4.660 -0.000 0.000 0.319 275 W C 2.080 178.528 176.519 -0.119 0.000 1.207 275 W CA 2.499 59.762 57.345 -0.138 0.000 1.291 275 W CB -0.607 28.631 29.460 -0.370 0.000 1.159 275 W HN 0.110 nan 8.180 nan 0.000 0.478 276 V N 1.791 121.765 119.914 0.100 0.000 2.380 276 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 276 V C 2.474 178.384 176.094 -0.307 0.000 1.063 276 V CA 2.122 64.305 62.300 -0.195 0.000 1.055 276 V CB -2.028 29.709 31.823 -0.145 0.000 0.657 276 V HN 0.396 nan 8.190 nan 0.000 0.455 277 A N 0.840 123.566 122.820 -0.157 0.000 1.845 277 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 277 A C 2.485 179.968 177.584 -0.169 0.000 1.195 277 A CA 2.064 54.038 52.037 -0.106 0.000 0.616 277 A CB -1.413 17.581 19.000 -0.010 0.000 0.832 277 A HN 0.531 nan 8.150 nan 0.000 0.443 278 G N -0.759 107.909 108.800 -0.221 0.000 2.450 278 G HA2 0.006 3.966 3.960 -0.000 0.000 0.220 278 G HA3 0.006 3.966 3.960 -0.000 0.000 0.220 278 G C 1.670 176.347 174.900 -0.373 0.000 1.130 278 G CA 1.522 46.472 45.100 -0.250 0.000 0.760 278 G HN 0.824 nan 8.290 nan 0.000 0.557 279 A N 0.877 123.328 122.820 -0.614 0.000 1.873 279 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 279 A C 2.130 179.527 177.584 -0.312 0.000 1.186 279 A CA 2.042 53.695 52.037 -0.639 0.000 0.616 279 A CB -0.487 17.903 19.000 -1.016 0.000 0.823 279 A HN 0.399 nan 8.150 nan 0.000 0.442 280 D N 0.046 120.295 120.400 -0.252 0.000 2.183 280 D HA 0.002 4.642 4.640 -0.000 0.000 0.203 280 D C 1.962 178.207 176.300 -0.092 0.000 0.969 280 D CA 1.221 55.139 54.000 -0.137 0.000 0.842 280 D CB -0.099 40.626 40.800 -0.126 0.000 0.957 280 D HN 0.307 nan 8.370 nan 0.000 0.484 281 A N 0.537 123.301 122.820 -0.093 0.000 2.014 281 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 281 A C 2.329 179.882 177.584 -0.052 0.000 1.163 281 A CA 1.827 53.837 52.037 -0.044 0.000 0.652 281 A CB -0.373 18.616 19.000 -0.018 0.000 0.808 281 A HN 0.395 nan 8.150 nan 0.000 0.449 282 S N -0.501 115.148 115.700 -0.085 0.000 2.486 282 S HA 0.494 4.964 4.470 -0.000 0.000 0.220 282 S C 1.081 175.648 174.600 -0.055 0.000 1.011 282 S CA 0.357 58.516 58.200 -0.068 0.000 0.921 282 S CB -0.624 62.523 63.200 -0.087 0.000 0.785 282 S HN 0.891 nan 8.310 nan 0.000 0.517 283 A N 2.455 125.238 122.820 -0.062 0.000 2.565 283 A HA 0.459 4.779 4.320 -0.000 0.000 0.237 283 A C 0.725 178.291 177.584 -0.031 0.000 1.053 283 A CA 0.291 52.304 52.037 -0.039 0.000 0.755 283 A CB -0.148 18.832 19.000 -0.034 0.000 0.980 283 A HN 0.583 nan 8.150 nan 0.000 0.506 287 K N 1.392 121.788 120.400 -0.008 0.000 2.182 287 K HA 0.607 4.927 4.320 -0.000 0.000 0.262 287 K C -0.123 176.484 176.600 0.012 0.000 0.957 287 K CA 0.007 56.300 56.287 0.010 0.000 0.842 287 K CB 2.052 34.564 32.500 0.020 0.000 1.099 287 K HN 0.026 nan 8.250 nan 0.000 0.438 288 S N 1.627 117.342 115.700 0.025 0.000 2.671 288 S HA 0.249 4.719 4.470 -0.000 0.000 0.272 288 S C 0.254 174.884 174.600 0.051 0.000 1.174 288 S CA -0.293 57.923 58.200 0.027 0.000 1.004 288 S CB 0.356 63.569 63.200 0.021 0.000 1.077 288 S HN 0.687 nan 8.310 nan 0.000 0.553 289 N N -0.418 118.321 118.700 0.065 0.000 2.234 289 N HA 0.194 4.934 4.740 -0.000 0.000 0.227 289 N C -0.917 174.653 175.510 0.100 0.000 1.151 289 N CA -0.167 52.947 53.050 0.106 0.000 0.865 289 N CB 0.584 39.161 38.487 0.150 0.000 1.066 289 N HN 0.401 nan 8.380 nan 0.000 0.515 290 T N 0.208 114.770 114.554 0.013 0.000 2.909 290 T HA 0.165 4.515 4.350 -0.000 0.000 0.289 290 T C 0.180 174.896 174.700 0.027 0.000 1.005 290 T CA -0.016 61.994 62.100 -0.149 0.000 1.084 290 T CB 0.567 69.208 68.868 -0.378 0.000 0.975 290 T HN 0.136 nan 8.240 nan 0.000 0.509 291 F N -0.202 119.903 119.950 0.259 0.000 2.988 291 F HA -0.174 4.353 4.527 0.000 0.000 0.287 291 F C 0.376 176.297 175.800 0.202 0.000 0.781 291 F CA -0.302 57.830 58.000 0.221 0.000 1.221 291 F CB -2.515 36.498 39.000 0.021 0.000 1.392 291 F HN 0.292 nan 8.300 nan 0.000 0.425 292 V N 1.428 121.571 119.914 0.383 0.000 2.498 292 V HA 0.188 4.308 4.120 -0.000 0.000 0.279 292 V C 0.835 177.197 176.094 0.447 0.000 1.048 292 V CA -0.932 61.585 62.300 0.361 0.000 0.967 292 V CB 1.580 33.605 31.823 0.337 0.000 0.988 292 V HN 0.049 nan 8.190 nan 0.000 0.473 293 K N 3.676 124.298 120.400 0.370 0.000 2.218 293 K HA 0.241 4.561 4.320 -0.000 0.000 0.276 293 K C -0.793 176.027 176.600 0.365 0.000 1.022 293 K CA -0.539 55.953 56.287 0.342 0.000 0.946 293 K CB 0.875 33.517 32.500 0.236 0.000 1.000 293 K HN 0.600 nan 8.250 nan 0.000 0.468 294 Y N 2.883 123.174 120.300 -0.016 0.000 2.650 294 Y HA 0.038 4.588 4.550 -0.000 0.000 0.343 294 Y C -0.304 175.487 175.900 -0.182 0.000 1.078 294 Y CA -1.501 56.327 58.100 -0.453 0.000 1.356 294 Y CB -0.483 37.422 38.460 -0.925 0.000 1.204 294 Y HN 0.601 nan 8.280 nan 0.000 0.508 295 D N 3.569 124.118 120.400 0.248 0.000 2.531 295 D HA 0.290 4.930 4.640 -0.000 0.000 0.239 295 D C 1.244 177.680 176.300 0.228 0.000 1.144 295 D CA 2.410 56.541 54.000 0.218 0.000 0.869 295 D CB 0.299 41.220 40.800 0.203 0.000 1.160 295 D HN 0.917 nan 8.370 nan 0.000 0.484 296 G N 2.238 111.122 108.800 0.140 0.000 2.213 296 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.226 296 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.226 296 G C 0.270 175.166 174.900 -0.007 0.000 0.992 296 G CA 0.080 45.233 45.100 0.089 0.000 0.632 296 G HN 0.947 nan 8.290 nan 0.000 0.511 297 A N 0.512 123.290 122.820 -0.070 0.000 2.274 297 A HA 0.764 5.084 4.320 -0.000 0.000 0.309 297 A C 1.227 178.750 177.584 -0.101 0.000 1.226 297 A CA -0.063 51.834 52.037 -0.234 0.000 0.853 297 A CB 0.298 18.948 19.000 -0.583 0.000 1.146 297 A HN 1.250 nan 8.150 nan 0.000 0.518 298 I N -1.622 118.879 120.570 -0.116 0.000 3.968 298 I HA 0.406 4.576 4.170 -0.000 0.000 0.328 298 I C 0.067 176.055 176.117 -0.215 0.000 1.290 298 I CA 0.256 61.509 61.300 -0.079 0.000 1.163 298 I CB 0.222 38.169 38.000 -0.089 0.000 1.024 298 I HN 0.492 nan 8.210 nan 0.000 0.413 299 D N 1.139 121.384 120.400 -0.259 0.000 2.706 299 D HA 0.535 5.175 4.640 -0.000 0.000 0.227 299 D C -1.321 174.833 176.300 -0.243 0.000 1.233 299 D CA -0.262 53.496 54.000 -0.403 0.000 0.768 299 D CB 2.022 42.503 40.800 -0.532 0.000 1.490 299 D HN 0.211 nan 8.370 nan 0.000 0.458 300 A N 1.911 124.636 122.820 -0.157 0.000 2.279 300 A HA 0.616 4.936 4.320 -0.000 0.000 0.306 300 A C -0.031 177.490 177.584 -0.105 0.000 1.300 300 A CA -0.158 51.813 52.037 -0.110 0.000 0.925 300 A CB 0.058 19.037 19.000 -0.036 0.000 1.152 300 A HN 0.501 nan 8.150 nan 0.000 0.544 301 T N 2.139 116.626 114.554 -0.112 0.000 2.786 301 T HA 0.710 5.060 4.350 -0.000 0.000 0.283 301 T C -2.638 172.031 174.700 -0.052 0.000 0.992 301 T CA -1.847 60.203 62.100 -0.084 0.000 0.954 301 T CB 1.839 70.650 68.868 -0.096 0.000 0.934 301 T HN 0.451 nan 8.240 nan 0.000 0.440 302 P HA 0.423 nan 4.420 nan 0.000 0.278 302 P C -0.491 176.797 177.300 -0.021 0.000 1.266 302 P CA -0.834 62.250 63.100 -0.027 0.000 0.807 302 P CB 1.342 33.035 31.700 -0.011 0.000 1.094 303 R N -0.007 120.485 120.500 -0.013 0.000 2.549 303 R HA 0.627 4.967 4.340 -0.000 0.000 0.267 303 R C -0.576 175.730 176.300 0.009 0.000 1.045 303 R CA -0.809 55.295 56.100 0.006 0.000 1.115 303 R CB 0.340 30.657 30.300 0.029 0.000 1.121 303 R HN 0.362 nan 8.270 nan 0.000 0.543 304 L N 1.118 122.348 121.223 0.011 0.000 2.385 304 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 304 L C -0.036 176.844 176.870 0.016 0.000 0.990 304 L CA -0.352 54.494 54.840 0.010 0.000 0.821 304 L CB 1.811 43.871 42.059 0.001 0.000 1.279 304 L HN 0.759 nan 8.230 nan 0.000 0.412 305 A N 2.258 125.089 122.820 0.019 0.000 2.386 305 A HA 0.245 4.565 4.320 -0.000 0.000 0.246 305 A C 1.047 178.644 177.584 0.021 0.000 1.089 305 A CA 0.019 52.069 52.037 0.022 0.000 0.790 305 A CB 0.027 19.040 19.000 0.021 0.000 1.042 305 A HN 0.886 nan 8.150 nan 0.000 0.497 306 N N 0.530 119.244 118.700 0.024 0.000 2.061 306 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 306 N C 1.115 176.638 175.510 0.022 0.000 1.030 306 N CA 2.272 55.337 53.050 0.025 0.000 0.856 306 N CB -0.398 38.106 38.487 0.028 0.000 1.023 306 N HN 0.858 nan 8.380 nan 0.000 0.424 307 D N 0.290 120.702 120.400 0.021 0.000 2.144 307 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 307 D C 1.330 177.642 176.300 0.019 0.000 0.978 307 D CA 1.077 55.089 54.000 0.020 0.000 0.833 307 D CB -0.476 40.336 40.800 0.019 0.000 0.961 307 D HN 0.391 nan 8.370 nan 0.000 0.470 308 E N 0.589 120.799 120.200 0.017 0.000 2.072 308 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 308 E C 2.255 178.864 176.600 0.014 0.000 0.985 308 E CA 1.016 57.426 56.400 0.016 0.000 0.801 308 E CB -0.187 29.522 29.700 0.015 0.000 0.750 308 E HN 0.407 nan 8.360 nan 0.000 0.452 309 A N 1.700 124.525 122.820 0.009 0.000 1.841 309 A HA -0.259 4.061 4.320 -0.000 0.000 0.214 309 A C 2.101 179.688 177.584 0.006 0.000 1.195 309 A CA 1.664 53.701 52.037 -0.001 0.000 0.611 309 A CB -0.600 18.395 19.000 -0.009 0.000 0.835 309 A HN 0.250 nan 8.150 nan 0.000 0.443 310 E N -0.377 119.831 120.200 0.013 0.000 2.097 310 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 310 E C 1.954 178.569 176.600 0.024 0.000 1.000 310 E CA 1.745 58.157 56.400 0.020 0.000 0.804 310 E CB -0.114 29.601 29.700 0.024 0.000 0.740 310 E HN 0.687 nan 8.360 nan 0.000 0.454 311 E N 0.491 120.705 120.200 0.023 0.000 2.017 311 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 311 E C 1.839 178.457 176.600 0.030 0.000 0.997 311 E CA 1.765 58.181 56.400 0.026 0.000 0.804 311 E CB -0.490 29.224 29.700 0.023 0.000 0.757 311 E HN 0.307 nan 8.360 nan 0.000 0.448 312 A N 0.955 123.791 122.820 0.027 0.000 1.873 312 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 312 A C 2.425 180.033 177.584 0.039 0.000 1.193 312 A CA 1.941 53.997 52.037 0.033 0.000 0.629 312 A CB -1.089 17.925 19.000 0.025 0.000 0.826 312 A HN 0.389 nan 8.150 nan 0.000 0.447 313 L N -1.191 120.049 121.223 0.027 0.000 2.079 313 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 313 L C 2.863 179.771 176.870 0.063 0.000 1.081 313 L CA 1.873 56.733 54.840 0.033 0.000 0.752 313 L CB -0.577 41.489 42.059 0.012 0.000 0.896 313 L HN 0.555 nan 8.230 nan 0.000 0.433 314 Q N 0.876 120.710 119.800 0.058 0.000 2.234 314 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 314 Q C 1.223 177.265 176.000 0.070 0.000 0.980 314 Q CA 1.641 57.486 55.803 0.070 0.000 0.869 314 Q CB -0.114 28.655 28.738 0.053 0.000 0.912 314 Q HN 0.578 nan 8.270 nan 0.000 0.436 315 N N -0.897 117.839 118.700 0.060 0.000 2.276 315 N HA 0.203 4.943 4.740 -0.000 0.000 0.212 315 N C -0.182 175.374 175.510 0.076 0.000 1.127 315 N CA 0.199 53.280 53.050 0.052 0.000 0.834 315 N CB 0.675 39.189 38.487 0.044 0.000 1.014 315 N HN 0.320 nan 8.380 nan 0.000 0.491 316 G N 1.649 110.512 108.800 0.105 0.000 2.314 316 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.292 316 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.292 316 G C -0.486 174.496 174.900 0.137 0.000 1.059 316 G CA 0.018 45.200 45.100 0.136 0.000 0.982 316 G HN 0.424 nan 8.290 nan 0.000 0.505 317 E N -1.084 119.187 120.200 0.119 0.000 2.179 317 E HA 0.489 4.839 4.350 -0.000 0.000 0.275 317 E C -0.625 176.067 176.600 0.154 0.000 0.945 317 E CA -1.034 55.449 56.400 0.139 0.000 0.792 317 E CB 1.334 31.095 29.700 0.101 0.000 1.125 317 E HN 0.190 nan 8.360 nan 0.000 0.397 318 F N 4.656 124.649 119.950 0.073 0.000 2.405 318 F HA 0.156 4.683 4.527 -0.000 0.000 0.358 318 F C -0.253 175.589 175.800 0.069 0.000 1.151 318 F CA -0.606 57.439 58.000 0.075 0.000 1.161 318 F CB 0.256 39.317 39.000 0.101 0.000 1.245 318 F HN 0.136 nan 8.300 nan 0.000 0.545 319 V N 4.867 124.690 119.914 -0.152 0.000 2.547 319 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 319 V C -0.632 175.353 176.094 -0.181 0.000 1.040 319 V CA -1.066 61.180 62.300 -0.091 0.000 0.913 319 V CB 1.759 33.535 31.823 -0.079 0.000 0.992 319 V HN 0.554 nan 8.190 nan 0.000 0.449 320 L N 4.229 125.401 121.223 -0.086 0.000 2.307 320 L HA 0.735 5.075 4.340 -0.000 0.000 0.284 320 L C 0.359 177.120 176.870 -0.183 0.000 1.023 320 L CA -0.240 54.523 54.840 -0.130 0.000 0.810 320 L CB 2.088 44.133 42.059 -0.022 0.000 1.231 320 L HN 1.006 nan 8.230 nan 0.000 0.423 321 T N -0.736 113.598 114.554 -0.366 0.000 2.856 321 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 321 T C -0.707 173.896 174.700 -0.162 0.000 1.008 321 T CA -0.595 61.333 62.100 -0.286 0.000 0.997 321 T CB 1.798 70.452 68.868 -0.355 0.000 0.992 321 T HN 0.235 nan 8.240 nan 0.000 0.454 322 F N 2.466 122.366 119.950 -0.083 0.000 2.411 322 F HA 0.510 5.037 4.527 0.000 0.000 0.355 322 F C -0.250 175.631 175.800 0.135 0.000 1.117 322 F CA -1.321 56.697 58.000 0.030 0.000 1.139 322 F CB 0.879 39.876 39.000 -0.004 0.000 1.120 322 F HN 0.693 nan 8.300 nan 0.000 0.493 323 D N 5.125 125.253 120.400 -0.454 0.000 2.428 323 D HA 0.390 5.030 4.640 -0.000 0.000 0.221 323 D C 0.778 176.480 176.300 -0.997 0.000 1.123 323 D CA 0.050 53.781 54.000 -0.448 0.000 0.869 323 D CB 1.435 42.175 40.800 -0.099 0.000 1.032 323 D HN 0.680 nan 8.370 nan 0.000 0.506 324 A N 4.331 126.560 122.820 -0.986 0.000 2.070 324 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 324 A C 2.126 179.560 177.584 -0.250 0.000 1.159 324 A CA 1.088 52.750 52.037 -0.625 0.000 0.656 324 A CB -0.201 18.718 19.000 -0.134 0.000 0.800 324 A HN 0.559 nan 8.150 nan 0.000 0.453 325 R N -0.270 120.100 120.500 -0.216 0.000 2.075 325 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 325 R C 1.589 177.829 176.300 -0.099 0.000 1.140 325 R CA 2.027 58.055 56.100 -0.120 0.000 0.928 325 R CB -0.398 29.834 30.300 -0.114 0.000 0.834 325 R HN 0.484 nan 8.270 nan 0.000 0.429 326 D N -0.365 119.960 120.400 -0.124 0.000 2.340 326 D HA 0.041 4.681 4.640 -0.000 0.000 0.220 326 D C -0.550 175.728 176.300 -0.036 0.000 1.039 326 D CA 0.212 54.166 54.000 -0.076 0.000 0.866 326 D CB 0.258 41.004 40.800 -0.091 0.000 0.913 326 D HN 0.053 nan 8.370 nan 0.000 0.523 327 K N -0.597 119.758 120.400 -0.075 0.000 3.653 327 K HA -0.155 4.165 4.320 -0.000 0.000 0.275 327 K C -1.067 175.654 176.600 0.200 0.000 0.962 327 K CA 0.457 56.806 56.287 0.103 0.000 0.773 327 K CB -1.307 31.296 32.500 0.172 0.000 1.463 327 K HN 0.245 nan 8.250 nan 0.000 0.450 328 A N -0.071 122.843 122.820 0.156 0.000 2.604 328 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 328 A C -1.173 176.589 177.584 0.296 0.000 1.067 328 A CA -0.508 51.659 52.037 0.217 0.000 0.683 328 A CB 2.071 21.150 19.000 0.132 0.000 1.281 328 A HN 0.209 nan 8.150 nan 0.000 0.407 329 V N 2.412 122.495 119.914 0.282 0.000 2.532 329 V HA 0.885 5.005 4.120 -0.000 0.000 0.295 329 V C -0.998 175.277 176.094 0.302 0.000 1.041 329 V CA -0.284 62.173 62.300 0.262 0.000 0.926 329 V CB 1.332 33.209 31.823 0.090 0.000 0.992 329 V HN 1.470 nan 8.190 nan 0.000 0.457 330 Y N 3.050 123.414 120.300 0.107 0.000 2.644 330 Y HA 0.781 5.331 4.550 0.000 0.000 0.338 330 Y C -0.800 175.162 175.900 0.104 0.000 1.119 330 Y CA -1.647 56.539 58.100 0.143 0.000 1.060 330 Y CB 1.122 39.690 38.460 0.181 0.000 1.294 330 Y HN 0.353 nan 8.280 nan 0.000 0.472 331 V N 2.939 122.958 119.914 0.175 0.000 2.508 331 V HA 0.061 4.181 4.120 -0.000 0.000 0.281 331 V C 1.053 176.992 176.094 -0.258 0.000 1.041 331 V CA -0.046 62.202 62.300 -0.087 0.000 1.016 331 V CB 1.044 32.878 31.823 0.019 0.000 0.984 331 V HN 0.910 nan 8.190 nan 0.000 0.478 332 E N 2.881 122.833 120.200 -0.413 0.000 2.106 332 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 332 E C 0.614 177.000 176.600 -0.357 0.000 0.984 332 E CA 0.984 57.173 56.400 -0.353 0.000 0.806 332 E CB 0.306 29.836 29.700 -0.283 0.000 0.750 332 E HN 0.724 nan 8.360 nan 0.000 0.458 333 Q N 0.089 119.656 119.800 -0.388 0.000 2.507 333 Q HA 0.031 4.371 4.340 -0.000 0.000 0.248 333 Q C -1.865 173.973 176.000 -0.270 0.000 0.941 333 Q CA -0.296 55.332 55.803 -0.292 0.000 1.003 333 Q CB 1.412 30.040 28.738 -0.184 0.000 1.517 333 Q HN -0.121 nan 8.270 nan 0.000 0.443 334 D N 3.947 124.277 120.400 -0.116 0.000 2.489 334 D HA 0.260 4.900 4.640 -0.000 0.000 0.237 334 D C -0.733 175.647 176.300 0.135 0.000 1.212 334 D CA 0.566 54.630 54.000 0.105 0.000 1.058 334 D CB -0.264 40.609 40.800 0.121 0.000 1.098 334 D HN 0.305 nan 8.370 nan 0.000 0.509 335 L N 2.229 123.570 121.223 0.196 0.000 2.286 335 L HA 0.547 4.887 4.340 -0.000 0.000 0.265 335 L C 0.700 177.712 176.870 0.236 0.000 1.012 335 L CA -1.202 53.742 54.840 0.172 0.000 0.818 335 L CB 1.666 43.799 42.059 0.124 0.000 1.337 335 L HN 0.223 nan 8.230 nan 0.000 0.438 336 N N -1.857 116.947 118.700 0.172 0.000 2.545 336 N HA 0.208 4.948 4.740 -0.000 0.000 0.289 336 N C 0.385 175.992 175.510 0.162 0.000 1.279 336 N CA -0.401 52.740 53.050 0.151 0.000 0.824 336 N CB 1.673 40.209 38.487 0.083 0.000 1.395 336 N HN 0.617 nan 8.380 nan 0.000 0.526 337 S N -0.499 115.287 115.700 0.143 0.000 2.465 337 S HA -0.151 4.319 4.470 -0.000 0.000 0.241 337 S C 0.972 175.657 174.600 0.142 0.000 1.000 337 S CA 0.173 58.459 58.200 0.143 0.000 0.964 337 S CB -0.518 62.769 63.200 0.145 0.000 0.763 337 S HN 0.545 nan 8.310 nan 0.000 0.512 338 L N 3.372 124.699 121.223 0.173 0.000 2.584 338 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 338 L C 1.113 178.122 176.870 0.232 0.000 1.195 338 L CA 1.168 56.143 54.840 0.224 0.000 0.920 338 L CB 0.524 42.776 42.059 0.321 0.000 1.173 338 L HN 0.458 nan 8.230 nan 0.000 0.489 339 T N -0.971 113.488 114.554 -0.159 0.000 3.232 339 T HA 0.098 4.448 4.350 -0.000 0.000 0.259 339 T C 0.783 174.623 174.700 -1.434 0.000 0.987 339 T CA 0.326 62.029 62.100 -0.662 0.000 1.096 339 T CB -0.333 68.375 68.868 -0.267 0.000 1.131 339 T HN 0.462 nan 8.240 nan 0.000 0.445 340 T N 4.041 118.207 114.554 -0.648 0.000 2.825 340 T HA 0.387 4.737 4.350 -0.000 0.000 0.270 340 T C -1.102 173.410 174.700 -0.314 0.000 0.919 340 T CA 0.036 61.879 62.100 -0.429 0.000 1.159 340 T CB -1.067 67.703 68.868 -0.163 0.000 0.889 340 T HN 0.214 nan 8.240 nan 0.000 0.565 341 F N 2.175 122.162 119.950 0.061 0.000 2.421 341 F HA 0.579 5.106 4.527 0.000 0.000 0.337 341 F C 1.077 176.917 175.800 0.065 0.000 1.105 341 F CA -1.363 56.682 58.000 0.075 0.000 1.049 341 F CB 1.192 40.252 39.000 0.101 0.000 1.139 341 F HN 0.520 nan 8.300 nan 0.000 0.479 342 S N 2.441 118.293 115.700 0.253 0.000 3.565 342 S HA 0.483 4.953 4.470 -0.000 0.000 0.242 342 S C 0.973 175.668 174.600 0.157 0.000 1.023 342 S CA -0.444 57.849 58.200 0.157 0.000 1.300 342 S CB 1.009 64.268 63.200 0.098 0.000 1.198 342 S HN 0.572 nan 8.310 nan 0.000 0.697 343 K N 0.680 121.150 120.400 0.117 0.000 2.029 343 K HA 0.217 4.537 4.320 -0.000 0.000 0.205 343 K C 1.754 178.443 176.600 0.147 0.000 1.042 343 K CA 0.835 57.189 56.287 0.113 0.000 0.949 343 K CB -0.587 31.959 32.500 0.076 0.000 0.740 343 K HN 0.350 nan 8.250 nan 0.000 0.442 344 E N 2.230 122.507 120.200 0.129 0.000 1.996 344 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 344 E C 0.234 176.977 176.600 0.237 0.000 1.002 344 E CA 1.566 58.064 56.400 0.163 0.000 0.840 344 E CB -0.177 29.576 29.700 0.089 0.000 0.786 344 E HN 0.422 nan 8.360 nan 0.000 0.469 345 K N 1.807 122.239 120.400 0.053 0.000 2.127 345 K HA 0.260 4.580 4.320 -0.000 0.000 0.261 345 K C -0.157 176.623 176.600 0.300 0.000 1.129 345 K CA -0.159 56.050 56.287 -0.130 0.000 0.993 345 K CB 0.457 32.666 32.500 -0.486 0.000 1.410 345 K HN 0.031 nan 8.250 nan 0.000 0.380 346 S N 1.309 117.328 115.700 0.532 0.000 2.634 346 S HA -0.064 4.406 4.470 -0.000 0.000 0.254 346 S C 1.168 175.811 174.600 0.071 0.000 1.299 346 S CA -0.330 58.059 58.200 0.315 0.000 0.974 346 S CB 1.209 64.565 63.200 0.261 0.000 1.001 346 S HN 0.574 nan 8.310 nan 0.000 0.584 347 S N -0.251 115.341 115.700 -0.180 0.000 2.547 347 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 347 S C 1.236 175.501 174.600 -0.558 0.000 0.980 347 S CA 0.584 58.285 58.200 -0.833 0.000 0.941 347 S CB -0.606 62.358 63.200 -0.393 0.000 0.763 347 S HN 0.615 nan 8.310 nan 0.000 0.532 348 K N 0.254 120.528 120.400 -0.210 0.000 2.296 348 K HA 0.191 4.511 4.320 -0.000 0.000 0.200 348 K C 1.061 177.503 176.600 -0.264 0.000 1.048 348 K CA 0.686 56.867 56.287 -0.177 0.000 0.966 348 K CB -0.436 32.039 32.500 -0.042 0.000 0.754 348 K HN 0.373 nan 8.250 nan 0.000 0.466 349 F N 1.264 121.089 119.950 -0.208 0.000 2.502 349 F HA -0.079 4.448 4.527 0.000 0.000 0.298 349 F C 1.870 177.594 175.800 -0.127 0.000 1.111 349 F CA 0.832 58.731 58.000 -0.169 0.000 1.445 349 F CB -0.096 38.855 39.000 -0.082 0.000 1.081 349 F HN 0.027 nan 8.300 nan 0.000 0.558 350 R N 0.722 121.204 120.500 -0.029 0.000 2.235 350 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 350 R C 0.153 176.471 176.300 0.031 0.000 1.059 350 R CA 0.842 56.977 56.100 0.059 0.000 0.997 350 R CB -0.533 29.805 30.300 0.063 0.000 0.884 350 R HN -0.009 nan 8.270 nan 0.000 0.462 351 K N 1.491 121.866 120.400 -0.042 0.000 2.227 351 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 351 K C -0.206 176.367 176.600 -0.043 0.000 1.041 351 K CA -0.482 55.784 56.287 -0.035 0.000 0.905 351 K CB 1.190 33.652 32.500 -0.064 0.000 1.068 351 K HN 0.091 nan 8.250 nan 0.000 0.470 352 N N 2.370 121.069 118.700 -0.001 0.000 2.381 352 N HA -0.164 4.576 4.740 -0.000 0.000 0.182 352 N C 1.423 176.905 175.510 -0.047 0.000 1.025 352 N CA 0.939 53.983 53.050 -0.011 0.000 0.888 352 N CB 0.062 38.571 38.487 0.036 0.000 0.965 352 N HN 0.464 nan 8.380 nan 0.000 0.438 353 K N 1.477 121.849 120.400 -0.047 0.000 2.160 353 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 353 K C 1.561 178.096 176.600 -0.108 0.000 1.047 353 K CA 1.036 57.287 56.287 -0.060 0.000 0.930 353 K CB -0.065 32.407 32.500 -0.048 0.000 0.720 353 K HN 0.049 nan 8.250 nan 0.000 0.450 354 I N -0.060 120.416 120.570 -0.158 0.000 2.270 354 I HA -0.055 4.115 4.170 -0.000 0.000 0.239 354 I C 2.037 177.976 176.117 -0.297 0.000 1.080 354 I CA 0.964 62.099 61.300 -0.274 0.000 1.383 354 I CB -1.456 36.294 38.000 -0.417 0.000 1.097 354 I HN 0.070 nan 8.210 nan 0.000 0.420 355 S N 0.982 116.549 115.700 -0.221 0.000 2.374 355 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 355 S C 2.121 176.648 174.600 -0.123 0.000 1.037 355 S CA 1.607 59.723 58.200 -0.140 0.000 1.024 355 S CB -0.495 62.674 63.200 -0.051 0.000 0.861 355 S HN 0.336 nan 8.310 nan 0.000 0.456 356 R N 0.180 120.618 120.500 -0.104 0.000 2.127 356 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 356 R C 1.875 178.114 176.300 -0.102 0.000 1.134 356 R CA 1.220 57.270 56.100 -0.083 0.000 0.975 356 R CB -0.265 29.996 30.300 -0.064 0.000 0.865 356 R HN 0.327 nan 8.270 nan 0.000 0.447 357 I N 0.088 120.571 120.570 -0.144 0.000 2.235 357 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 357 I C 1.991 177.986 176.117 -0.203 0.000 1.085 357 I CA 1.158 62.362 61.300 -0.160 0.000 1.378 357 I CB -0.217 37.674 38.000 -0.181 0.000 1.076 357 I HN 0.126 nan 8.210 nan 0.000 0.415 358 L N -0.193 120.846 121.223 -0.306 0.000 2.017 358 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 358 L C 2.170 178.916 176.870 -0.207 0.000 1.073 358 L CA 1.342 55.903 54.840 -0.465 0.000 0.745 358 L CB -0.830 40.853 42.059 -0.626 0.000 0.894 358 L HN 0.247 nan 8.230 nan 0.000 0.432 359 D N 0.216 120.567 120.400 -0.082 0.000 2.097 359 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 359 D C 2.018 178.307 176.300 -0.018 0.000 0.989 359 D CA 1.564 55.568 54.000 0.007 0.000 0.827 359 D CB -0.337 40.451 40.800 -0.020 0.000 0.966 359 D HN 0.327 nan 8.370 nan 0.000 0.456 360 G N 1.261 110.031 108.800 -0.050 0.000 2.604 360 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 360 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 360 G C 1.824 176.718 174.900 -0.010 0.000 1.265 360 G CA 0.684 45.762 45.100 -0.037 0.000 0.804 360 G HN 0.271 nan 8.290 nan 0.000 0.579 361 I N 1.196 121.769 120.570 0.006 0.000 2.143 361 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 361 I C 2.675 178.801 176.117 0.015 0.000 1.068 361 I CA 1.578 62.926 61.300 0.081 0.000 1.326 361 I CB -0.335 37.677 38.000 0.021 0.000 1.028 361 I HN 0.250 nan 8.210 nan 0.000 0.412 362 N N 1.336 120.064 118.700 0.046 0.000 2.166 362 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 362 N C 1.441 176.932 175.510 -0.032 0.000 1.019 362 N CA 1.862 54.975 53.050 0.105 0.000 0.856 362 N CB -0.277 38.398 38.487 0.313 0.000 0.993 362 N HN 0.510 nan 8.380 nan 0.000 0.426 363 N N 0.051 118.705 118.700 -0.076 0.000 2.207 363 N HA -0.058 4.682 4.740 -0.000 0.000 0.182 363 N C 0.943 176.314 175.510 -0.231 0.000 1.020 363 N CA 0.840 53.797 53.050 -0.155 0.000 0.858 363 N CB 0.051 38.442 38.487 -0.160 0.000 0.991 363 N HN 0.211 nan 8.380 nan 0.000 0.427 364 D N 0.237 120.486 120.400 -0.252 0.000 2.178 364 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 364 D C 1.712 177.685 176.300 -0.545 0.000 0.980 364 D CA 1.064 54.816 54.000 -0.414 0.000 0.842 364 D CB -0.408 40.107 40.800 -0.475 0.000 0.948 364 D HN 0.210 nan 8.370 nan 0.000 0.472 365 T N 1.594 115.896 114.554 -0.419 0.000 2.595 365 T HA -0.202 4.148 4.350 -0.000 0.000 0.264 365 T C 2.021 176.552 174.700 -0.282 0.000 1.058 365 T CA 1.858 63.756 62.100 -0.336 0.000 1.166 365 T CB -0.124 68.651 68.868 -0.155 0.000 0.863 365 T HN 0.343 nan 8.240 nan 0.000 0.415 366 R N 1.050 121.423 120.500 -0.212 0.000 2.083 366 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 366 R C 2.414 178.574 176.300 -0.233 0.000 1.137 366 R CA 1.588 57.582 56.100 -0.177 0.000 0.951 366 R CB -0.458 29.750 30.300 -0.154 0.000 0.851 366 R HN 0.149 nan 8.270 nan 0.000 0.434 367 R N 1.099 121.418 120.500 -0.303 0.000 2.113 367 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 367 R C 1.977 178.050 176.300 -0.377 0.000 1.129 367 R CA 2.609 58.511 56.100 -0.330 0.000 0.915 367 R CB -0.936 29.149 30.300 -0.358 0.000 0.837 367 R HN 0.524 nan 8.270 nan 0.000 0.430 368 N N -0.555 117.790 118.700 -0.592 0.000 2.133 368 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 368 N C 1.718 176.821 175.510 -0.677 0.000 1.012 368 N CA 1.667 54.128 53.050 -0.982 0.000 0.871 368 N CB -0.225 37.088 38.487 -1.956 0.000 1.011 368 N HN 0.250 nan 8.380 nan 0.000 0.435 369 I N 0.681 121.032 120.570 -0.364 0.000 2.206 369 I HA -0.202 3.968 4.170 -0.000 0.000 0.239 369 I C 2.090 178.192 176.117 -0.025 0.000 1.078 369 I CA 0.762 62.027 61.300 -0.059 0.000 1.367 369 I CB -0.283 37.706 38.000 -0.020 0.000 1.078 369 I HN 0.117 nan 8.210 nan 0.000 0.413 370 L N 0.593 121.778 121.223 -0.064 0.000 2.051 370 L HA -0.299 4.041 4.340 -0.000 0.000 0.214 370 L C 2.233 179.096 176.870 -0.013 0.000 1.076 370 L CA 1.465 56.290 54.840 -0.025 0.000 0.758 370 L CB -0.839 41.189 42.059 -0.052 0.000 0.890 370 L HN 0.316 nan 8.230 nan 0.000 0.433 371 D N 0.094 120.461 120.400 -0.055 0.000 2.092 371 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 371 D C 2.228 178.549 176.300 0.036 0.000 0.994 371 D CA 1.624 55.610 54.000 -0.024 0.000 0.828 371 D CB -0.176 40.582 40.800 -0.069 0.000 0.963 371 D HN 0.337 nan 8.370 nan 0.000 0.450 372 A N 1.084 123.951 122.820 0.078 0.000 1.908 372 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 372 A C 2.212 179.873 177.584 0.129 0.000 1.181 372 A CA 0.990 53.132 52.037 0.175 0.000 0.627 372 A CB -0.533 18.664 19.000 0.328 0.000 0.818 372 A HN 0.124 nan 8.150 nan 0.000 0.445 373 I N 0.794 121.426 120.570 0.103 0.000 2.076 373 I HA -0.266 3.904 4.170 -0.000 0.000 0.237 373 I C 2.374 178.528 176.117 0.062 0.000 1.059 373 I CA 2.249 63.604 61.300 0.092 0.000 1.317 373 I CB -1.317 36.743 38.000 0.100 0.000 1.037 373 I HN 0.595 nan 8.210 nan 0.000 0.398 374 K N 0.755 121.185 120.400 0.051 0.000 2.574 374 K HA -0.116 4.204 4.320 -0.000 0.000 0.193 374 K C 1.622 178.243 176.600 0.035 0.000 1.035 374 K CA 0.932 57.242 56.287 0.038 0.000 0.982 374 K CB 0.088 32.608 32.500 0.034 0.000 0.795 374 K HN 0.350 nan 8.250 nan 0.000 0.491 375 E N 1.219 121.445 120.200 0.043 0.000 2.290 375 E HA 0.002 4.352 4.350 -0.000 0.000 0.199 375 E C 1.597 178.215 176.600 0.030 0.000 0.912 375 E CA 0.171 56.595 56.400 0.041 0.000 0.924 375 E CB 0.288 30.023 29.700 0.058 0.000 0.901 375 E HN 0.158 nan 8.360 nan 0.000 0.487 376 R N 1.586 122.102 120.500 0.027 0.000 2.189 376 R HA 0.002 4.342 4.340 -0.000 0.000 0.218 376 R C 2.173 178.467 176.300 -0.009 0.000 1.074 376 R CA 1.082 57.176 56.100 -0.010 0.000 0.991 376 R CB -0.166 30.104 30.300 -0.051 0.000 0.883 376 R HN 0.015 nan 8.270 nan 0.000 0.457 377 K N -0.076 120.329 120.400 0.008 0.000 2.167 377 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 377 K C 0.421 177.025 176.600 0.007 0.000 1.052 377 K CA 1.490 57.782 56.287 0.008 0.000 0.956 377 K CB 0.136 32.646 32.500 0.018 0.000 0.735 377 K HN 0.047 nan 8.250 nan 0.000 0.451 378 D N 0.259 120.665 120.400 0.010 0.000 2.312 378 D HA -0.052 4.588 4.640 -0.000 0.000 0.211 378 D C 1.042 177.345 176.300 0.006 0.000 0.964 378 D CA 0.728 54.734 54.000 0.010 0.000 0.877 378 D CB 0.339 41.148 40.800 0.015 0.000 0.924 378 D HN 0.310 nan 8.370 nan 0.000 0.515 379 A N -0.125 122.695 122.820 0.001 0.000 2.348 379 A HA 0.123 4.443 4.320 -0.000 0.000 0.224 379 A C 0.757 178.335 177.584 -0.009 0.000 1.227 379 A CA -0.075 51.960 52.037 -0.004 0.000 0.885 379 A CB -0.545 18.451 19.000 -0.007 0.000 0.933 379 A HN 0.255 nan 8.150 nan 0.000 0.506 380 N N -0.922 117.773 118.700 -0.008 0.000 2.780 380 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 380 N C -0.438 175.060 175.510 -0.019 0.000 1.102 380 N CA 0.838 53.882 53.050 -0.010 0.000 0.697 380 N CB -0.848 37.635 38.487 -0.007 0.000 1.028 380 N HN 0.338 nan 8.380 nan 0.000 0.554 381 T N -0.444 114.093 114.554 -0.029 0.000 3.415 381 T HA 0.114 4.464 4.350 -0.000 0.000 0.282 381 T C -0.686 173.978 174.700 -0.060 0.000 1.007 381 T CA -0.518 61.551 62.100 -0.050 0.000 0.958 381 T CB 0.107 68.932 68.868 -0.072 0.000 1.171 381 T HN 0.184 nan 8.240 nan 0.000 0.500 382 D N 2.028 122.410 120.400 -0.030 0.000 2.836 382 D HA -0.060 4.580 4.640 -0.000 0.000 0.220 382 D C 0.260 176.548 176.300 -0.020 0.000 1.094 382 D CA 0.633 54.626 54.000 -0.013 0.000 0.820 382 D CB 0.314 41.118 40.800 0.006 0.000 1.171 382 D HN 0.437 nan 8.370 nan 0.000 0.507 383 I N 4.992 125.560 120.570 -0.003 0.000 2.578 383 I HA 0.052 4.222 4.170 -0.000 0.000 0.286 383 I C -1.443 174.749 176.117 0.125 0.000 1.126 383 I CA -1.515 59.793 61.300 0.014 0.000 1.380 383 I CB -0.229 37.807 38.000 0.060 0.000 1.408 383 I HN 0.213 nan 8.210 nan 0.000 0.532 384 P HA 0.010 nan 4.420 nan 0.000 0.269 384 P C -0.251 177.146 177.300 0.162 0.000 1.209 384 P CA -0.373 62.782 63.100 0.091 0.000 0.776 384 P CB 0.966 32.695 31.700 0.049 0.000 0.876 385 A N 1.897 124.740 122.820 0.039 0.000 2.840 385 A HA 0.186 4.506 4.320 -0.000 0.000 0.269 385 A C 0.476 178.041 177.584 -0.032 0.000 1.439 385 A CA -0.244 51.738 52.037 -0.091 0.000 1.083 385 A CB -1.084 17.805 19.000 -0.184 0.000 1.019 385 A HN 0.637 nan 8.150 nan 0.000 0.607 386 D N -1.525 118.916 120.400 0.068 0.000 2.658 386 D HA 0.138 4.778 4.640 -0.000 0.000 0.243 386 D C 1.035 177.405 176.300 0.115 0.000 1.159 386 D CA 0.110 54.148 54.000 0.063 0.000 1.084 386 D CB -0.279 40.549 40.800 0.047 0.000 1.227 386 D HN 0.229 nan 8.370 nan 0.000 0.636 387 E N -0.119 120.134 120.200 0.087 0.000 2.152 387 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 387 E C 1.125 177.789 176.600 0.107 0.000 0.983 387 E CA 0.821 57.277 56.400 0.094 0.000 0.818 387 E CB -0.513 29.224 29.700 0.061 0.000 0.758 387 E HN 0.288 nan 8.360 nan 0.000 0.467 388 N N 1.128 119.884 118.700 0.094 0.000 2.244 388 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 388 N C 1.881 177.468 175.510 0.128 0.000 1.016 388 N CA 1.394 54.497 53.050 0.089 0.000 0.866 388 N CB -0.325 38.193 38.487 0.052 0.000 0.980 388 N HN 0.346 nan 8.380 nan 0.000 0.430 389 G N 0.287 109.192 108.800 0.175 0.000 2.404 389 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 389 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 389 G C 1.572 176.581 174.900 0.181 0.000 1.174 389 G CA 0.678 45.920 45.100 0.237 0.000 0.780 389 G HN 0.132 nan 8.290 nan 0.000 0.537 390 V N 0.369 120.461 119.914 0.296 0.000 2.233 390 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 390 V C 2.945 179.076 176.094 0.062 0.000 1.050 390 V CA 2.070 64.487 62.300 0.195 0.000 1.010 390 V CB -0.516 31.448 31.823 0.235 0.000 0.637 390 V HN 0.262 nan 8.190 nan 0.000 0.444 391 Q N -0.897 118.955 119.800 0.086 0.000 2.112 391 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 391 Q C 2.092 178.104 176.000 0.019 0.000 0.987 391 Q CA 2.176 58.007 55.803 0.047 0.000 0.858 391 Q CB -0.625 28.150 28.738 0.062 0.000 0.905 391 Q HN 0.665 nan 8.270 nan 0.000 0.420 392 F N 0.718 120.615 119.950 -0.088 0.000 2.043 392 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 392 F C 2.183 177.862 175.800 -0.203 0.000 1.121 392 F CA 1.553 59.475 58.000 -0.129 0.000 1.199 392 F CB -0.556 38.375 39.000 -0.116 0.000 0.968 392 F HN 0.026 nan 8.300 nan 0.000 0.478 393 I N -0.158 120.267 120.570 -0.241 0.000 2.163 393 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 393 I C 2.436 178.345 176.117 -0.345 0.000 1.085 393 I CA 1.468 62.541 61.300 -0.378 0.000 1.347 393 I CB -0.694 37.077 38.000 -0.382 0.000 1.044 393 I HN 0.313 nan 8.210 nan 0.000 0.408 394 L N 0.541 121.643 121.223 -0.201 0.000 2.013 394 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 394 L C 1.877 178.638 176.870 -0.182 0.000 1.073 394 L CA 1.571 56.336 54.840 -0.124 0.000 0.753 394 L CB -0.643 41.387 42.059 -0.048 0.000 0.890 394 L HN 0.166 nan 8.230 nan 0.000 0.432 398 T N 1.650 116.193 114.554 -0.018 0.000 2.684 398 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 398 T C 1.687 176.418 174.700 0.052 0.000 1.036 398 T CA 2.037 64.185 62.100 0.079 0.000 1.148 398 T CB -0.262 68.649 68.868 0.072 0.000 0.863 398 T HN 0.415 nan 8.240 nan 0.000 0.436 399 A N 0.687 123.491 122.820 -0.028 0.000 1.892 399 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 399 A C 2.071 179.679 177.584 0.039 0.000 1.188 399 A CA 2.079 54.108 52.037 -0.014 0.000 0.631 399 A CB -1.180 17.776 19.000 -0.074 0.000 0.822 399 A HN 0.630 nan 8.150 nan 0.000 0.447 400 Y N 0.300 120.591 120.300 -0.014 0.000 2.070 400 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 400 Y C 2.108 177.951 175.900 -0.095 0.000 1.148 400 Y CA 1.887 60.000 58.100 0.021 0.000 1.125 400 Y CB -0.392 38.161 38.460 0.157 0.000 0.975 400 Y HN 0.178 nan 8.280 nan 0.000 0.492 401 L N 1.018 122.151 121.223 -0.150 0.000 2.013 401 L HA -0.314 4.026 4.340 -0.000 0.000 0.212 401 L C 2.136 178.702 176.870 -0.507 0.000 1.073 401 L CA 2.050 56.572 54.840 -0.530 0.000 0.753 401 L CB -1.692 39.827 42.059 -0.899 0.000 0.890 401 L HN 0.439 nan 8.230 nan 0.000 0.432 402 N N -0.417 118.163 118.700 -0.199 0.000 2.120 402 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 402 N C 1.753 177.208 175.510 -0.092 0.000 1.024 402 N CA 0.860 53.907 53.050 -0.005 0.000 0.852 402 N CB -0.103 38.445 38.487 0.103 0.000 1.003 402 N HN 0.305 nan 8.380 nan 0.000 0.424 403 E N 1.221 121.333 120.200 -0.146 0.000 2.058 403 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 403 E C 2.186 178.662 176.600 -0.206 0.000 0.997 403 E CA 0.560 56.868 56.400 -0.153 0.000 0.801 403 E CB -0.309 29.296 29.700 -0.159 0.000 0.746 403 E HN 0.376 nan 8.360 nan 0.000 0.450 404 L N 0.393 121.413 121.223 -0.339 0.000 2.191 404 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 404 L C 2.753 179.508 176.870 -0.193 0.000 1.103 404 L CA 1.100 55.751 54.840 -0.315 0.000 0.769 404 L CB -0.298 41.494 42.059 -0.444 0.000 0.908 404 L HN 0.202 nan 8.230 nan 0.000 0.438 405 Q N 0.054 119.761 119.800 -0.155 0.000 2.083 405 Q HA -0.198 4.142 4.340 -0.000 0.000 0.198 405 Q C 1.654 177.627 176.000 -0.045 0.000 0.969 405 Q CA 1.613 57.378 55.803 -0.064 0.000 0.838 405 Q CB 0.204 28.957 28.738 0.024 0.000 0.900 405 Q HN 0.406 nan 8.270 nan 0.000 0.436 406 D N 0.110 120.482 120.400 -0.047 0.000 2.117 406 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 406 D C 1.942 178.215 176.300 -0.044 0.000 0.987 406 D CA 1.670 55.648 54.000 -0.036 0.000 0.829 406 D CB -0.302 40.478 40.800 -0.033 0.000 0.961 406 D HN 0.344 nan 8.370 nan 0.000 0.460 407 S N -0.755 114.906 115.700 -0.066 0.000 2.555 407 S HA 0.162 4.632 4.470 -0.000 0.000 0.230 407 S C 1.696 176.263 174.600 -0.055 0.000 0.978 407 S CA 0.654 58.817 58.200 -0.061 0.000 0.934 407 S CB -0.120 63.032 63.200 -0.080 0.000 0.766 407 S HN 0.367 nan 8.310 nan 0.000 0.533 408 G N 0.342 109.110 108.800 -0.054 0.000 2.149 408 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.235 408 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.235 408 G C 0.645 175.513 174.900 -0.053 0.000 1.018 408 G CA 0.076 45.150 45.100 -0.044 0.000 0.728 408 G HN 1.070 nan 8.290 nan 0.000 0.508 409 A N -0.711 122.063 122.820 -0.077 0.000 1.956 409 A HA 0.707 5.027 4.320 -0.000 0.000 0.212 409 A C 1.224 178.758 177.584 -0.084 0.000 1.188 409 A CA 1.506 53.490 52.037 -0.089 0.000 0.675 409 A CB 0.036 18.962 19.000 -0.123 0.000 0.845 409 A HN 1.603 nan 8.150 nan 0.000 0.455 410 I N -2.731 117.788 120.570 -0.085 0.000 2.828 410 I HA 0.712 4.882 4.170 -0.000 0.000 0.302 410 I C -0.520 175.586 176.117 -0.018 0.000 1.101 410 I CA -0.649 60.615 61.300 -0.060 0.000 1.031 410 I CB 2.430 40.373 38.000 -0.095 0.000 1.231 410 I HN 0.071 nan 8.210 nan 0.000 0.427 411 T N -0.745 113.817 114.554 0.013 0.000 2.907 411 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 411 T C 0.056 174.796 174.700 0.067 0.000 1.066 411 T CA -0.753 61.368 62.100 0.035 0.000 1.012 411 T CB 1.398 70.274 68.868 0.014 0.000 1.184 411 T HN 0.804 nan 8.240 nan 0.000 0.522 412 N N -0.210 118.527 118.700 0.061 0.000 2.740 412 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 412 N C -1.029 174.540 175.510 0.100 0.000 1.062 412 N CA 0.376 53.456 53.050 0.051 0.000 0.704 412 N CB -1.264 37.238 38.487 0.024 0.000 0.968 412 N HN 0.701 nan 8.380 nan 0.000 0.547 413 F N 1.867 121.805 119.950 -0.021 0.000 2.390 413 F HA 0.341 4.868 4.527 0.000 0.000 0.361 413 F C 0.249 176.040 175.800 -0.014 0.000 1.124 413 F CA -1.529 56.461 58.000 -0.017 0.000 1.149 413 F CB 0.613 39.598 39.000 -0.025 0.000 1.160 413 F HN -0.061 nan 8.300 nan 0.000 0.501 414 D N 3.784 123.817 120.400 -0.612 0.000 2.443 414 D HA 0.203 4.843 4.640 -0.000 0.000 0.221 414 D C 0.758 176.568 176.300 -0.817 0.000 1.097 414 D CA -0.048 53.603 54.000 -0.581 0.000 0.865 414 D CB 1.244 41.892 40.800 -0.254 0.000 1.034 414 D HN 0.531 nan 8.370 nan 0.000 0.511 415 S N 1.676 116.833 115.700 -0.904 0.000 2.461 415 S HA -0.190 4.280 4.470 -0.000 0.000 0.246 415 S C 1.551 176.000 174.600 -0.252 0.000 1.007 415 S CA 1.350 59.212 58.200 -0.563 0.000 0.976 415 S CB -0.133 62.904 63.200 -0.272 0.000 0.763 415 S HN 0.609 nan 8.310 nan 0.000 0.508 416 T N 1.962 116.381 114.554 -0.225 0.000 2.824 416 T HA 0.216 4.566 4.350 -0.000 0.000 0.238 416 T C 1.240 175.901 174.700 -0.065 0.000 1.067 416 T CA 0.865 62.898 62.100 -0.111 0.000 1.286 416 T CB -0.265 68.547 68.868 -0.093 0.000 0.980 416 T HN 0.381 nan 8.240 nan 0.000 0.414 417 A N 1.265 124.049 122.820 -0.060 0.000 3.293 417 A HA 0.456 4.776 4.320 -0.000 0.000 0.282 417 A C 0.104 177.700 177.584 0.021 0.000 1.394 417 A CA -0.292 51.742 52.037 -0.005 0.000 1.118 417 A CB -0.261 18.740 19.000 0.002 0.000 1.133 417 A HN 0.346 nan 8.150 nan 0.000 0.627 418 D N -0.965 119.457 120.400 0.038 0.000 2.368 418 D HA 0.162 4.802 4.640 -0.000 0.000 0.305 418 D C -0.695 175.729 176.300 0.206 0.000 1.143 418 D CA 0.263 54.340 54.000 0.128 0.000 0.847 418 D CB 0.748 41.622 40.800 0.124 0.000 1.357 418 D HN 0.445 nan 8.370 nan 0.000 0.526 419 I N 1.369 122.041 120.570 0.169 0.000 2.571 419 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 419 I C -1.402 174.777 176.117 0.103 0.000 1.115 419 I CA -0.151 61.249 61.300 0.167 0.000 1.045 419 I CB 1.819 39.977 38.000 0.263 0.000 1.238 419 I HN -0.061 nan 8.210 nan 0.000 0.424 420 T N 4.465 119.070 114.554 0.085 0.000 2.933 420 T HA 0.857 5.207 4.350 -0.000 0.000 0.305 420 T C -1.185 173.560 174.700 0.075 0.000 1.092 420 T CA -0.718 61.428 62.100 0.077 0.000 1.008 420 T CB 1.440 70.359 68.868 0.086 0.000 1.102 420 T HN 0.387 nan 8.240 nan 0.000 0.469 421 V N 2.175 122.136 119.914 0.078 0.000 2.735 421 V HA 0.923 5.043 4.120 -0.000 0.000 0.310 421 V C 0.083 176.254 176.094 0.129 0.000 1.061 421 V CA -0.636 61.725 62.300 0.102 0.000 0.913 421 V CB 1.622 33.495 31.823 0.084 0.000 1.005 421 V HN 1.394 nan 8.190 nan 0.000 0.428 422 S N 3.567 119.362 115.700 0.159 0.000 2.819 422 S HA 0.772 5.242 4.470 -0.000 0.000 0.299 422 S C -1.456 173.223 174.600 0.132 0.000 1.192 422 S CA -0.916 57.365 58.200 0.136 0.000 0.847 422 S CB 1.519 64.772 63.200 0.087 0.000 1.224 422 S HN 0.364 nan 8.310 nan 0.000 0.537 423 L N 2.304 123.554 121.223 0.046 0.000 2.357 423 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 423 L C 1.119 177.958 176.870 -0.052 0.000 1.080 423 L CA -0.263 54.545 54.840 -0.053 0.000 0.803 423 L CB 0.623 42.640 42.059 -0.070 0.000 1.174 423 L HN 0.969 nan 8.230 nan 0.000 0.443 424 N N 2.172 120.807 118.700 -0.108 0.000 2.678 424 N HA -0.140 4.600 4.740 -0.000 0.000 0.199 424 N C 0.874 176.354 175.510 -0.050 0.000 1.353 424 N CA 0.497 53.504 53.050 -0.071 0.000 0.916 424 N CB -0.171 38.256 38.487 -0.101 0.000 1.057 424 N HN 0.525 nan 8.380 nan 0.000 0.449 425 N N -0.869 117.807 118.700 -0.041 0.000 2.927 425 N HA -0.252 4.488 4.740 -0.000 0.000 0.220 425 N C -0.449 175.039 175.510 -0.036 0.000 0.845 425 N CA 1.472 54.505 53.050 -0.028 0.000 1.089 425 N CB -1.103 37.373 38.487 -0.018 0.000 0.994 425 N HN 0.504 nan 8.380 nan 0.000 0.616 426 N N 0.847 119.517 118.700 -0.050 0.000 2.204 426 N HA 0.112 4.852 4.740 -0.000 0.000 0.219 426 N C 0.630 176.097 175.510 -0.071 0.000 1.151 426 N CA 0.851 53.871 53.050 -0.050 0.000 0.867 426 N CB 0.820 39.279 38.487 -0.046 0.000 1.043 426 N HN 0.293 nan 8.380 nan 0.000 0.516 427 V N 0.272 120.132 119.914 -0.091 0.000 4.931 427 V HA -0.258 3.862 4.120 -0.000 0.000 0.254 427 V C 0.176 176.175 176.094 -0.158 0.000 0.620 427 V CA 1.796 64.019 62.300 -0.128 0.000 0.715 427 V CB -2.119 29.652 31.823 -0.086 0.000 0.589 427 V HN 0.470 nan 8.190 nan 0.000 0.982 428 D N -1.049 119.251 120.400 -0.167 0.000 2.527 428 D HA 0.487 5.127 4.640 -0.000 0.000 0.224 428 D C 0.599 176.782 176.300 -0.194 0.000 1.217 428 D CA 0.700 54.609 54.000 -0.151 0.000 0.819 428 D CB 1.184 41.933 40.800 -0.086 0.000 1.061 428 D HN 1.351 nan 8.370 nan 0.000 0.515 429 G N -0.352 108.263 108.800 -0.308 0.000 2.576 429 G HA2 0.482 4.442 3.960 -0.000 0.000 0.290 429 G HA3 0.482 4.442 3.960 -0.000 0.000 0.290 429 G C -1.941 172.682 174.900 -0.462 0.000 1.442 429 G CA -0.948 43.969 45.100 -0.305 0.000 0.792 429 G HN -0.012 nan 8.290 nan 0.000 0.491 430 F N -0.172 119.790 119.950 0.020 0.000 2.480 430 F HA 0.683 5.210 4.527 -0.000 0.000 0.329 430 F C 0.475 176.285 175.800 0.017 0.000 1.091 430 F CA -0.744 57.272 58.000 0.026 0.000 0.972 430 F CB 2.198 41.222 39.000 0.041 0.000 1.150 430 F HN 0.119 nan 8.300 nan 0.000 0.467 431 I N 3.318 124.008 120.570 0.201 0.000 2.378 431 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 431 I C -1.080 175.108 176.117 0.117 0.000 0.992 431 I CA -0.903 60.467 61.300 0.118 0.000 1.154 431 I CB 1.762 39.809 38.000 0.077 0.000 1.315 431 I HN 0.201 nan 8.210 nan 0.000 0.448 432 V N 6.157 126.117 119.914 0.076 0.000 2.376 432 V HA 0.322 4.442 4.120 -0.000 0.000 0.287 432 V C -0.238 175.860 176.094 0.007 0.000 1.015 432 V CA -0.647 61.684 62.300 0.052 0.000 0.834 432 V CB 1.222 33.071 31.823 0.043 0.000 1.001 432 V HN 0.717 nan 8.190 nan 0.000 0.428 433 N N 5.057 123.756 118.700 -0.001 0.000 2.430 433 N HA 0.714 5.454 4.740 -0.000 0.000 0.292 433 N C -0.969 174.483 175.510 -0.098 0.000 1.051 433 N CA -0.757 52.226 53.050 -0.111 0.000 0.917 433 N CB 1.601 40.078 38.487 -0.016 0.000 1.164 433 N HN 0.767 nan 8.380 nan 0.000 0.484 434 Q N 0.080 119.759 119.800 -0.202 0.000 2.353 434 Q HA 0.425 4.765 4.340 -0.000 0.000 0.275 434 Q C -1.696 174.276 176.000 -0.046 0.000 1.029 434 Q CA -0.965 54.811 55.803 -0.045 0.000 0.848 434 Q CB 1.642 30.401 28.738 0.034 0.000 1.390 434 Q HN 0.248 nan 8.270 nan 0.000 0.401 435 S N 2.819 118.569 115.700 0.083 0.000 2.520 435 S HA 0.500 4.970 4.470 -0.000 0.000 0.324 435 S C -0.295 174.391 174.600 0.143 0.000 1.069 435 S CA -0.562 57.723 58.200 0.142 0.000 1.121 435 S CB 0.251 63.567 63.200 0.193 0.000 0.971 435 S HN 0.411 nan 8.310 nan 0.000 0.463 436 I N 2.246 122.879 120.570 0.105 0.000 2.707 436 I HA 0.516 4.686 4.170 -0.000 0.000 0.309 436 I C 0.381 176.563 176.117 0.108 0.000 1.001 436 I CA -0.918 60.424 61.300 0.070 0.000 1.129 436 I CB 1.435 39.411 38.000 -0.040 0.000 1.308 436 I HN 0.557 nan 8.210 nan 0.000 0.466 437 E N 5.005 125.251 120.200 0.077 0.000 2.220 437 E HA 0.423 4.773 4.350 -0.000 0.000 0.256 437 E C -2.639 173.991 176.600 0.050 0.000 0.881 437 E CA -1.866 54.584 56.400 0.084 0.000 0.766 437 E CB 2.219 31.937 29.700 0.029 0.000 1.187 437 E HN 0.231 nan 8.360 nan 0.000 0.419 438 P HA -0.067 nan 4.420 nan 0.000 0.271 438 P C 1.157 178.454 177.300 -0.004 0.000 1.220 438 P CA -0.166 62.926 63.100 -0.012 0.000 0.768 438 P CB 0.911 32.576 31.700 -0.060 0.000 0.848 439 V N 1.985 121.885 119.914 -0.024 0.000 2.313 439 V HA -0.321 3.799 4.120 -0.000 0.000 0.243 439 V C 0.532 176.620 176.094 -0.010 0.000 0.999 439 V CA 1.960 64.249 62.300 -0.018 0.000 1.083 439 V CB -1.834 29.974 31.823 -0.025 0.000 0.738 439 V HN 0.418 nan 8.190 nan 0.000 0.510 440 D N 2.378 122.770 120.400 -0.013 0.000 2.517 440 D HA 0.527 5.167 4.640 -0.000 0.000 0.220 440 D C 0.228 176.524 176.300 -0.006 0.000 1.158 440 D CA 1.112 55.107 54.000 -0.009 0.000 0.992 440 D CB 0.013 40.808 40.800 -0.009 0.000 1.058 440 D HN 0.985 nan 8.370 nan 0.000 0.516 441 S N -0.735 114.965 115.700 -0.000 0.000 2.240 441 S HA 0.243 4.713 4.470 -0.000 0.000 0.234 441 S C 0.287 174.877 174.600 -0.018 0.000 0.850 441 S CA -1.192 57.013 58.200 0.008 0.000 1.015 441 S CB -0.014 63.224 63.200 0.063 0.000 1.268 441 S HN 0.245 nan 8.310 nan 0.000 0.384 442 G N 1.667 110.445 108.800 -0.037 0.000 2.764 442 G HA2 0.402 4.362 3.960 -0.000 0.000 0.278 442 G HA3 0.402 4.362 3.960 -0.000 0.000 0.278 442 G C -0.025 174.804 174.900 -0.119 0.000 0.686 442 G CA 0.290 45.353 45.100 -0.060 0.000 2.105 442 G HN 0.910 nan 8.290 nan 0.000 0.562 443 E N 0.800 120.884 120.200 -0.193 0.000 2.597 443 E HA 0.136 4.486 4.350 -0.000 0.000 0.310 443 E C -0.826 175.416 176.600 -0.597 0.000 0.970 443 E CA -0.714 55.446 56.400 -0.400 0.000 0.819 443 E CB 1.189 30.565 29.700 -0.540 0.000 1.267 443 E HN 0.180 nan 8.360 nan 0.000 0.411 444 K N 3.432 123.580 120.400 -0.421 0.000 2.234 444 K HA 0.364 4.684 4.320 -0.000 0.000 0.282 444 K C -0.904 175.468 176.600 -0.379 0.000 1.039 444 K CA -0.280 55.847 56.287 -0.267 0.000 0.928 444 K CB 0.651 33.111 32.500 -0.066 0.000 1.039 444 K HN 0.205 nan 8.250 nan 0.000 0.470 445 F N 1.906 121.881 119.950 0.042 0.000 2.422 445 F HA 0.232 4.759 4.527 0.000 0.000 0.333 445 F C 0.001 175.937 175.800 0.228 0.000 1.095 445 F CA -0.944 57.132 58.000 0.126 0.000 1.038 445 F CB 0.694 39.709 39.000 0.024 0.000 1.156 445 F HN 0.399 nan 8.300 nan 0.000 0.483 446 Y N 2.999 123.535 120.300 0.393 0.000 2.326 446 Y HA 0.538 5.088 4.550 -0.000 0.000 0.337 446 Y C -1.555 174.675 175.900 0.549 0.000 1.023 446 Y CA -0.876 57.432 58.100 0.346 0.000 1.143 446 Y CB 0.442 39.033 38.460 0.217 0.000 1.183 446 Y HN 0.435 nan 8.280 nan 0.000 0.485 447 F N 3.503 123.269 119.950 -0.306 0.000 2.547 447 F HA 0.425 4.952 4.527 0.000 0.000 0.316 447 F C -0.416 175.169 175.800 -0.360 0.000 1.121 447 F CA -0.891 56.996 58.000 -0.188 0.000 0.911 447 F CB 2.273 41.236 39.000 -0.063 0.000 1.179 447 F HN 0.372 nan 8.300 nan 0.000 0.443 448 T N 2.863 117.279 114.554 -0.229 0.000 2.890 448 T HA 0.605 4.955 4.350 -0.000 0.000 0.295 448 T C -0.933 173.700 174.700 -0.111 0.000 0.993 448 T CA -0.210 61.803 62.100 -0.145 0.000 0.979 448 T CB 0.591 69.443 68.868 -0.027 0.000 0.967 448 T HN 0.554 nan 8.240 nan 0.000 0.441 449 T N 4.653 119.172 114.554 -0.059 0.000 2.829 449 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 449 T C -0.744 173.949 174.700 -0.011 0.000 0.999 449 T CA -0.673 61.397 62.100 -0.049 0.000 0.983 449 T CB 1.632 70.477 68.868 -0.038 0.000 0.968 449 T HN 0.715 nan 8.240 nan 0.000 0.446 450 E N 2.131 122.323 120.200 -0.013 0.000 2.171 450 E HA 0.573 4.923 4.350 -0.000 0.000 0.271 450 E C -1.485 175.128 176.600 0.022 0.000 0.916 450 E CA -0.724 55.687 56.400 0.017 0.000 0.774 450 E CB 1.099 30.801 29.700 0.004 0.000 1.128 450 E HN 0.320 nan 8.360 nan 0.000 0.403 451 V N 5.917 125.873 119.914 0.070 0.000 2.385 451 V HA 0.196 4.316 4.120 -0.000 0.000 0.277 451 V C 0.361 176.526 176.094 0.119 0.000 1.012 451 V CA -0.758 61.592 62.300 0.083 0.000 0.832 451 V CB 1.144 33.027 31.823 0.101 0.000 1.028 451 V HN 0.718 nan 8.190 nan 0.000 0.436 452 K N 2.821 123.250 120.400 0.050 0.000 3.065 452 K HA 0.465 4.785 4.320 -0.000 0.000 0.355 452 K C -0.342 176.288 176.600 0.051 0.000 1.026 452 K CA 0.060 56.356 56.287 0.014 0.000 1.177 452 K CB 0.280 32.774 32.500 -0.010 0.000 1.076 452 K HN 0.314 nan 8.250 nan 0.000 0.456 453 L N 0.000 121.235 121.223 0.019 0.000 2.949 453 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 453 L CA 0.000 54.864 54.840 0.041 0.000 0.813 453 L CB 0.000 42.072 42.059 0.021 0.000 0.961 453 L HN 0.000 nan 8.230 nan 0.000 0.502