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 2c39_1_K DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 3.137 118.837 115.700 -0.000 0.000 2.452 2 S HA 0.859 5.329 4.470 0.000 0.000 0.284 2 S C -0.583 174.015 174.600 -0.002 0.000 1.171 2 S CA 0.035 58.234 58.200 -0.001 0.000 1.064 2 S CB 0.604 63.804 63.200 -0.001 0.000 0.967 2 S HN 0.748 nan 8.310 nan 0.000 0.484 3 S N 3.347 119.045 115.700 -0.004 0.000 2.568 3 S HA 0.535 5.005 4.470 0.000 0.000 0.293 3 S C -0.440 174.156 174.600 -0.006 0.000 1.089 3 S CA -0.940 57.258 58.200 -0.005 0.000 0.945 3 S CB 0.970 64.167 63.200 -0.005 0.000 1.077 3 S HN 0.645 nan 8.310 nan 0.000 0.485 4 T N 4.273 118.824 114.554 -0.006 0.000 2.822 4 T HA 0.184 4.534 4.350 0.000 0.000 0.288 4 T C -2.091 172.603 174.700 -0.011 0.000 0.991 4 T CA -0.306 61.789 62.100 -0.008 0.000 1.176 4 T CB -0.763 68.101 68.868 -0.007 0.000 0.951 4 T HN 0.553 nan 8.240 nan 0.000 0.526 5 P HA 0.123 nan 4.420 nan 0.000 0.267 5 P C 0.643 177.931 177.300 -0.020 0.000 1.209 5 P CA -0.261 62.827 63.100 -0.020 0.000 0.763 5 P CB 0.881 32.564 31.700 -0.028 0.000 0.816 6 S N 1.769 117.458 115.700 -0.020 0.000 2.478 6 S HA -0.086 4.384 4.470 0.000 0.000 0.222 6 S C 1.038 175.625 174.600 -0.022 0.000 1.008 6 S CA -0.119 58.070 58.200 -0.018 0.000 0.928 6 S CB -0.775 62.417 63.200 -0.014 0.000 0.781 6 S HN 0.494 nan 8.310 nan 0.000 0.518 7 N N 2.181 120.864 118.700 -0.028 0.000 2.530 7 N HA 0.103 4.843 4.740 0.000 0.000 0.216 7 N C 0.300 175.785 175.510 -0.041 0.000 1.315 7 N CA 0.464 53.493 53.050 -0.035 0.000 0.858 7 N CB -1.481 36.981 38.487 -0.043 0.000 1.138 7 N HN 0.708 nan 8.380 nan 0.000 0.473 8 Q N 0.777 120.558 119.800 -0.032 0.000 2.283 8 Q HA 0.029 4.369 4.340 0.000 0.000 0.269 8 Q C -0.091 175.891 176.000 -0.030 0.000 1.187 8 Q CA -0.208 55.577 55.803 -0.030 0.000 0.922 8 Q CB -0.648 28.077 28.738 -0.021 0.000 1.323 8 Q HN 0.442 nan 8.270 nan 0.000 0.432 9 N N 1.865 120.543 118.700 -0.037 0.000 2.406 9 N HA 0.291 5.031 4.740 0.000 0.000 0.269 9 N C -0.447 175.050 175.510 -0.022 0.000 1.210 9 N CA 0.514 53.544 53.050 -0.033 0.000 0.966 9 N CB 0.126 38.587 38.487 -0.043 0.000 1.293 9 N HN 0.796 nan 8.380 nan 0.000 0.491 10 I N 3.390 123.949 120.570 -0.018 0.000 2.474 10 I HA 0.405 4.575 4.170 0.000 0.000 0.287 10 I C 0.357 176.467 176.117 -0.013 0.000 1.048 10 I CA -0.639 60.652 61.300 -0.014 0.000 1.383 10 I CB 0.705 38.698 38.000 -0.012 0.000 1.412 10 I HN 0.601 nan 8.210 nan 0.000 0.531 11 I N 7.190 127.753 120.570 -0.012 0.000 2.410 11 I HA 0.651 4.821 4.170 0.000 0.000 0.286 11 I C -2.217 173.891 176.117 -0.015 0.000 1.009 11 I CA -2.021 59.271 61.300 -0.013 0.000 1.111 11 I CB 1.770 39.763 38.000 -0.013 0.000 1.262 11 I HN 0.644 nan 8.210 nan 0.000 0.443 12 P HA 0.107 nan 4.420 nan 0.000 0.267 12 P C 0.845 178.134 177.300 -0.019 0.000 1.195 12 P CA 0.015 63.105 63.100 -0.016 0.000 0.773 12 P CB 0.622 32.313 31.700 -0.016 0.000 0.837 13 I N 0.612 121.172 120.570 -0.016 0.000 2.286 13 I HA -0.236 3.934 4.170 0.000 0.000 0.248 13 I C 1.749 177.852 176.117 -0.023 0.000 1.115 13 I CA 1.287 62.577 61.300 -0.017 0.000 1.392 13 I CB -0.580 37.413 38.000 -0.012 0.000 1.065 13 I HN 0.289 nan 8.210 nan 0.000 0.418 14 I N 0.941 121.498 120.570 -0.022 0.000 2.252 14 I HA -0.253 3.917 4.170 0.000 0.000 0.245 14 I C 2.533 178.629 176.117 -0.036 0.000 1.102 14 I CA 1.571 62.855 61.300 -0.025 0.000 1.385 14 I CB -0.588 37.399 38.000 -0.020 0.000 1.064 14 I HN 0.106 nan 8.210 nan 0.000 0.414 15 K N 1.132 121.510 120.400 -0.036 0.000 2.148 15 K HA -0.191 4.129 4.320 0.000 0.000 0.204 15 K C 2.239 178.798 176.600 -0.069 0.000 1.050 15 K CA 1.223 57.482 56.287 -0.047 0.000 0.942 15 K CB -0.015 32.462 32.500 -0.038 0.000 0.724 15 K HN 0.146 nan 8.250 nan 0.000 0.446 16 K N 0.881 121.244 120.400 -0.062 0.000 2.026 16 K HA -0.199 4.121 4.320 0.000 0.000 0.208 16 K C 1.681 178.217 176.600 -0.107 0.000 1.048 16 K CA 1.959 58.198 56.287 -0.080 0.000 0.929 16 K CB 0.018 32.489 32.500 -0.048 0.000 0.713 16 K HN 0.220 nan 8.250 nan 0.000 0.439 17 E N 0.153 120.309 120.200 -0.074 0.000 2.085 17 E HA -0.162 4.188 4.350 0.000 0.000 0.194 17 E C 1.995 178.533 176.600 -0.103 0.000 0.994 17 E CA 1.762 58.120 56.400 -0.071 0.000 0.801 17 E CB -0.016 29.660 29.700 -0.040 0.000 0.743 17 E HN 0.261 nan 8.360 nan 0.000 0.453 18 S N 0.877 116.517 115.700 -0.100 0.000 2.370 18 S HA -0.184 4.287 4.470 0.000 0.000 0.226 18 S C 2.071 176.568 174.600 -0.172 0.000 1.033 18 S CA 1.139 59.276 58.200 -0.106 0.000 1.011 18 S CB -0.292 62.859 63.200 -0.082 0.000 0.852 18 S HN 0.208 nan 8.310 nan 0.000 0.457 19 I N 1.012 121.431 120.570 -0.251 0.000 2.353 19 I HA -0.086 4.084 4.170 0.000 0.000 0.248 19 I C 2.172 177.824 176.117 -0.774 0.000 1.119 19 I CA 0.705 61.732 61.300 -0.455 0.000 1.417 19 I CB -0.405 37.322 38.000 -0.455 0.000 1.078 19 I HN 0.133 nan 8.210 nan 0.000 0.421 20 V N -0.018 119.569 119.914 -0.545 0.000 2.427 20 V HA -0.225 3.895 4.120 0.000 0.000 0.248 20 V C 2.487 178.445 176.094 -0.226 0.000 1.051 20 V CA 1.916 63.965 62.300 -0.420 0.000 1.048 20 V CB -0.406 31.353 31.823 -0.108 0.000 0.666 20 V HN 0.358 nan 8.190 nan 0.000 0.456 21 S N -0.098 115.509 115.700 -0.155 0.000 2.419 21 S HA -0.070 4.400 4.470 0.000 0.000 0.233 21 S C 1.832 176.385 174.600 -0.079 0.000 1.016 21 S CA 1.259 59.413 58.200 -0.076 0.000 0.974 21 S CB -0.249 62.918 63.200 -0.055 0.000 0.786 21 S HN 0.463 nan 8.310 nan 0.000 0.492 22 L N -0.227 120.926 121.223 -0.117 0.000 2.095 22 L HA 0.008 4.348 4.340 0.000 0.000 0.204 22 L C 2.033 178.932 176.870 0.048 0.000 1.080 22 L CA 0.816 55.635 54.840 -0.036 0.000 0.759 22 L CB -0.439 41.605 42.059 -0.026 0.000 0.914 22 L HN 0.244 nan 8.230 nan 0.000 0.439 23 F N 0.500 120.271 119.950 -0.299 0.000 2.161 23 F HA -0.219 4.308 4.527 0.000 0.000 0.300 23 F C 2.640 178.018 175.800 -0.704 0.000 1.089 23 F CA 1.079 58.748 58.000 -0.553 0.000 1.282 23 F CB -0.852 37.650 39.000 -0.831 0.000 1.010 23 F HN 0.217 nan 8.300 nan 0.000 0.485 24 E N 0.493 120.494 120.200 -0.332 0.000 2.209 24 E HA -0.190 4.160 4.350 0.000 0.000 0.196 24 E C 1.140 177.733 176.600 -0.013 0.000 0.993 24 E CA 0.902 57.246 56.400 -0.094 0.000 0.819 24 E CB 0.108 29.845 29.700 0.061 0.000 0.745 24 E HN 0.249 nan 8.360 nan 0.000 0.477 25 K N -0.819 119.563 120.400 -0.030 0.000 2.437 25 K HA 0.135 4.455 4.320 0.000 0.000 0.205 25 K C 0.864 177.455 176.600 -0.014 0.000 1.026 25 K CA 0.553 56.836 56.287 -0.006 0.000 1.153 25 K CB 0.859 33.359 32.500 -0.001 0.000 0.863 25 K HN 0.197 nan 8.250 nan 0.000 0.502 26 G N 2.170 110.943 108.800 -0.044 0.000 2.179 26 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 26 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 26 G C 0.046 174.919 174.900 -0.045 0.000 1.010 26 G CA 0.617 45.683 45.100 -0.057 0.000 0.736 26 G HN 0.446 nan 8.290 nan 0.000 0.513 27 I N -1.076 119.489 120.570 -0.008 0.000 2.892 27 I HA 0.792 4.962 4.170 0.000 0.000 0.306 27 I C 0.287 176.457 176.117 0.088 0.000 1.078 27 I CA -1.611 59.698 61.300 0.016 0.000 1.032 27 I CB 1.282 39.291 38.000 0.015 0.000 1.229 27 I HN 0.119 nan 8.210 nan 0.000 0.435 28 R N 3.219 123.769 120.500 0.082 0.000 3.006 28 R HA 0.415 4.755 4.340 0.000 0.000 0.235 28 R C 0.376 176.729 176.300 0.088 0.000 1.362 28 R CA -0.723 55.475 56.100 0.163 0.000 1.067 28 R CB 0.917 31.302 30.300 0.141 0.000 1.396 28 R HN 0.605 nan 8.270 nan 0.000 0.504 29 Q N 0.917 120.768 119.800 0.084 0.000 2.020 29 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 29 Q C 1.128 177.146 176.000 0.031 0.000 0.982 29 Q CA 2.376 58.202 55.803 0.038 0.000 0.838 29 Q CB -0.217 28.536 28.738 0.026 0.000 0.899 29 Q HN 0.623 nan 8.270 nan 0.000 0.423 30 D N -0.791 119.631 120.400 0.035 0.000 2.228 30 D HA -0.113 4.527 4.640 0.000 0.000 0.203 30 D C 1.236 177.547 176.300 0.019 0.000 0.988 30 D CA 1.344 55.358 54.000 0.024 0.000 0.864 30 D CB -0.247 40.566 40.800 0.022 0.000 0.928 30 D HN 0.466 nan 8.370 nan 0.000 0.469 31 G N 0.059 108.871 108.800 0.021 0.000 2.253 31 G HA2 -0.258 3.702 3.960 0.000 0.000 0.209 31 G HA3 -0.258 3.702 3.960 0.000 0.000 0.209 31 G C 0.365 175.270 174.900 0.009 0.000 0.997 31 G CA -0.113 44.996 45.100 0.014 0.000 0.640 31 G HN 0.594 nan 8.290 nan 0.000 0.496 32 R N 1.120 121.623 120.500 0.006 0.000 2.615 32 R HA 0.647 4.987 4.340 0.000 0.000 0.270 32 R C 0.099 176.384 176.300 -0.024 0.000 1.081 32 R CA -0.323 55.773 56.100 -0.007 0.000 1.154 32 R CB 0.948 31.243 30.300 -0.008 0.000 1.063 32 R HN 0.195 nan 8.270 nan 0.000 0.519 33 K N 1.022 121.403 120.400 -0.032 0.000 2.230 33 K HA 0.049 4.369 4.320 0.000 0.000 0.253 33 K C 1.368 177.911 176.600 -0.095 0.000 1.008 33 K CA -0.296 55.960 56.287 -0.053 0.000 0.910 33 K CB 0.485 32.963 32.500 -0.038 0.000 0.994 33 K HN 0.508 nan 8.250 nan 0.000 0.495 34 L N 0.916 122.057 121.223 -0.137 0.000 2.263 34 L HA -0.212 4.128 4.340 0.000 0.000 0.216 34 L C 1.946 178.724 176.870 -0.155 0.000 1.111 34 L CA 1.624 56.335 54.840 -0.214 0.000 0.773 34 L CB -0.754 41.170 42.059 -0.225 0.000 0.906 34 L HN 0.839 nan 8.230 nan 0.000 0.439 35 T N -6.036 108.462 114.554 -0.093 0.000 3.054 35 T HA 0.136 4.486 4.350 0.000 0.000 0.255 35 T C 0.378 175.059 174.700 -0.031 0.000 1.035 35 T CA -0.569 61.495 62.100 -0.059 0.000 0.941 35 T CB -0.017 68.831 68.868 -0.033 0.000 1.026 35 T HN -0.045 nan 8.240 nan 0.000 0.533 36 D N 1.409 121.785 120.400 -0.040 0.000 2.302 36 D HA 0.314 4.954 4.640 0.000 0.000 0.248 36 D C -0.531 175.762 176.300 -0.012 0.000 1.094 36 D CA -0.340 53.665 54.000 0.007 0.000 0.897 36 D CB 0.633 41.435 40.800 0.004 0.000 1.200 36 D HN 0.253 nan 8.370 nan 0.000 0.429 37 Y N 0.946 121.240 120.300 -0.011 0.000 2.314 37 Y HA 0.134 4.684 4.550 0.000 0.000 0.334 37 Y C 1.549 177.448 175.900 -0.002 0.000 1.266 37 Y CA 0.119 58.217 58.100 -0.003 0.000 1.391 37 Y CB 0.767 39.227 38.460 0.000 0.000 1.306 37 Y HN 0.087 nan 8.280 nan 0.000 0.558 38 R N 2.380 122.965 120.500 0.141 0.000 2.707 38 R HA 0.200 4.540 4.340 0.000 0.000 0.270 38 R C -2.362 174.012 176.300 0.123 0.000 1.083 38 R CA -1.578 54.580 56.100 0.097 0.000 1.182 38 R CB -0.222 30.112 30.300 0.057 0.000 1.084 38 R HN 0.396 nan 8.270 nan 0.000 0.528 39 P HA -0.067 nan 4.420 nan 0.000 0.264 39 P C -1.201 176.131 177.300 0.055 0.000 1.183 39 P CA 0.181 63.317 63.100 0.061 0.000 0.763 39 P CB 0.412 32.137 31.700 0.041 0.000 0.807 40 L N 3.163 124.418 121.223 0.052 0.000 2.319 40 L HA 0.485 4.825 4.340 0.000 0.000 0.281 40 L C -0.601 176.245 176.870 -0.040 0.000 1.005 40 L CA 0.074 54.916 54.840 0.003 0.000 0.828 40 L CB 1.410 43.467 42.059 -0.003 0.000 1.227 40 L HN 0.145 nan 8.230 nan 0.000 0.415 41 S N 5.837 121.470 115.700 -0.111 0.000 2.472 41 S HA 0.747 5.217 4.470 0.000 0.000 0.303 41 S C -0.548 173.873 174.600 -0.299 0.000 1.099 41 S CA -0.386 57.725 58.200 -0.148 0.000 1.077 41 S CB 1.071 64.233 63.200 -0.063 0.000 1.031 41 S HN 0.521 nan 8.310 nan 0.000 0.487 42 I N 2.499 122.815 120.570 -0.423 0.000 2.478 42 I HA 0.319 4.489 4.170 0.000 0.000 0.287 42 I C -0.567 175.496 176.117 -0.091 0.000 1.042 42 I CA -0.399 60.718 61.300 -0.305 0.000 1.067 42 I CB 2.306 40.051 38.000 -0.426 0.000 1.233 42 I HN 0.419 nan 8.210 nan 0.000 0.431 43 T N 6.884 121.401 114.554 -0.061 0.000 2.772 43 T HA 0.542 4.892 4.350 0.000 0.000 0.288 43 T C -0.042 174.687 174.700 0.048 0.000 0.994 43 T CA -0.446 61.664 62.100 0.016 0.000 0.951 43 T CB 0.846 69.722 68.868 0.013 0.000 0.933 43 T HN 0.257 nan 8.240 nan 0.000 0.447 44 L N 2.270 123.535 121.223 0.071 0.000 2.439 44 L HA 0.356 4.696 4.340 0.000 0.000 0.261 44 L C 0.798 177.729 176.870 0.101 0.000 1.153 44 L CA -0.418 54.468 54.840 0.077 0.000 0.808 44 L CB 0.274 42.371 42.059 0.064 0.000 1.126 44 L HN 0.718 nan 8.230 nan 0.000 0.460 45 D N -0.160 120.295 120.400 0.091 0.000 2.697 45 D HA -0.292 4.348 4.640 0.000 0.000 0.238 45 D C 0.347 176.708 176.300 0.102 0.000 1.152 45 D CA 0.692 54.739 54.000 0.077 0.000 0.666 45 D CB -0.591 40.238 40.800 0.049 0.000 1.037 45 D HN 0.526 nan 8.370 nan 0.000 0.423 46 Y N 0.293 120.596 120.300 0.005 0.000 2.231 46 Y HA 0.324 4.874 4.550 0.000 0.000 0.294 46 Y C 1.321 177.218 175.900 -0.004 0.000 1.120 46 Y CA 1.215 59.316 58.100 0.001 0.000 1.141 46 Y CB 0.141 38.601 38.460 -0.001 0.000 1.022 46 Y HN 0.234 nan 8.280 nan 0.000 0.523 47 A N 1.638 124.486 122.820 0.045 0.000 2.343 47 A HA 0.246 4.566 4.320 0.000 0.000 0.305 47 A C 0.936 178.498 177.584 -0.038 0.000 1.308 47 A CA -0.582 51.432 52.037 -0.039 0.000 0.949 47 A CB 0.197 19.207 19.000 0.017 0.000 1.148 47 A HN 0.317 nan 8.150 nan 0.000 0.545 48 K N 2.165 122.520 120.400 -0.076 0.000 2.217 48 K HA -0.062 4.258 4.320 0.000 0.000 0.202 48 K C 1.072 177.664 176.600 -0.014 0.000 1.051 48 K CA 1.319 57.581 56.287 -0.043 0.000 0.952 48 K CB 0.019 32.483 32.500 -0.060 0.000 0.736 48 K HN 0.679 nan 8.250 nan 0.000 0.453 49 K N 0.672 121.059 120.400 -0.021 0.000 2.487 49 K HA 0.124 4.444 4.320 0.000 0.000 0.192 49 K C 0.445 177.054 176.600 0.016 0.000 1.027 49 K CA -0.130 56.154 56.287 -0.006 0.000 1.054 49 K CB 0.362 32.848 32.500 -0.023 0.000 0.824 49 K HN 0.063 nan 8.250 nan 0.000 0.510 50 A N 0.927 123.758 122.820 0.018 0.000 2.386 50 A HA 0.032 4.352 4.320 0.000 0.000 0.248 50 A C 0.213 177.835 177.584 0.064 0.000 1.082 50 A CA -0.265 51.794 52.037 0.037 0.000 0.789 50 A CB 0.316 19.335 19.000 0.031 0.000 1.025 50 A HN 0.108 nan 8.150 nan 0.000 0.490 51 D N 0.204 120.650 120.400 0.076 0.000 2.219 51 D HA 0.237 4.877 4.640 0.000 0.000 0.205 51 D C 0.800 177.097 176.300 -0.005 0.000 0.970 51 D CA 2.093 56.131 54.000 0.064 0.000 0.851 51 D CB 0.151 40.973 40.800 0.036 0.000 0.943 51 D HN 0.815 nan 8.370 nan 0.000 0.488 52 G N -1.117 107.689 108.800 0.010 0.000 2.716 52 G HA2 0.490 4.450 3.960 0.000 0.000 0.299 52 G HA3 0.490 4.450 3.960 0.000 0.000 0.299 52 G C -1.200 173.720 174.900 0.033 0.000 1.450 52 G CA -0.378 44.726 45.100 0.007 0.000 0.968 52 G HN 0.077 nan 8.290 nan 0.000 0.566 53 S N -0.478 115.251 115.700 0.048 0.000 2.607 53 S HA 0.970 5.440 4.470 0.000 0.000 0.273 53 S C -0.566 174.081 174.600 0.077 0.000 1.148 53 S CA -0.334 57.907 58.200 0.067 0.000 0.833 53 S CB 2.186 65.435 63.200 0.082 0.000 1.130 53 S HN 2.410 nan 8.310 nan 0.000 0.470 54 A N 0.849 123.712 122.820 0.072 0.000 2.488 54 A HA 0.690 5.010 4.320 0.000 0.000 0.295 54 A C -1.638 175.950 177.584 0.006 0.000 1.045 54 A CA -0.582 51.482 52.037 0.045 0.000 0.703 54 A CB 1.378 20.395 19.000 0.028 0.000 1.271 54 A HN 1.298 nan 8.150 nan 0.000 0.400 55 L N 3.295 124.485 121.223 -0.056 0.000 2.280 55 L HA 0.740 5.080 4.340 0.000 0.000 0.287 55 L C -1.109 175.668 176.870 -0.156 0.000 1.023 55 L CA -0.285 54.452 54.840 -0.172 0.000 0.819 55 L CB 1.434 43.206 42.059 -0.479 0.000 1.212 55 L HN 0.439 nan 8.230 nan 0.000 0.420 56 V N 5.561 125.401 119.914 -0.124 0.000 2.417 56 V HA 0.469 4.589 4.120 0.000 0.000 0.291 56 V C -0.205 175.825 176.094 -0.107 0.000 1.024 56 V CA -0.729 61.499 62.300 -0.120 0.000 0.861 56 V CB 1.667 33.435 31.823 -0.091 0.000 0.985 56 V HN 0.661 nan 8.190 nan 0.000 0.436 57 K N 4.721 125.056 120.400 -0.107 0.000 2.389 57 K HA 0.521 4.841 4.320 0.000 0.000 0.261 57 K C -1.201 175.370 176.600 -0.049 0.000 1.014 57 K CA -0.667 55.577 56.287 -0.072 0.000 0.920 57 K CB 1.629 34.089 32.500 -0.066 0.000 1.149 57 K HN 0.406 nan 8.250 nan 0.000 0.444 58 L N 3.561 124.769 121.223 -0.025 0.000 2.301 58 L HA 0.407 4.747 4.340 0.000 0.000 0.278 58 L C 0.605 177.486 176.870 0.018 0.000 1.022 58 L CA 0.788 55.638 54.840 0.017 0.000 0.854 58 L CB 0.434 42.522 42.059 0.049 0.000 1.226 58 L HN 0.878 nan 8.230 nan 0.000 0.429 59 G N 3.640 112.455 108.800 0.024 0.000 2.591 59 G HA2 -0.438 3.522 3.960 0.000 0.000 0.298 59 G HA3 -0.438 3.522 3.960 0.000 0.000 0.298 59 G C 0.719 175.623 174.900 0.007 0.000 1.195 59 G CA 0.763 45.873 45.100 0.018 0.000 0.989 59 G HN 1.081 nan 8.290 nan 0.000 0.551 60 T N -1.710 112.849 114.554 0.008 0.000 3.065 60 T HA 0.359 4.709 4.350 0.000 0.000 0.252 60 T C 1.179 175.879 174.700 0.000 0.000 1.099 60 T CA 1.481 63.586 62.100 0.009 0.000 1.063 60 T CB -0.141 68.740 68.868 0.022 0.000 0.948 60 T HN 0.849 nan 8.240 nan 0.000 0.506 61 T N 3.580 118.125 114.554 -0.015 0.000 2.888 61 T HA 0.433 4.783 4.350 0.000 0.000 0.301 61 T C -0.233 174.439 174.700 -0.046 0.000 1.001 61 T CA 0.158 62.229 62.100 -0.047 0.000 1.147 61 T CB 0.286 69.104 68.868 -0.083 0.000 0.931 61 T HN 0.306 nan 8.240 nan 0.000 0.541 62 M N 3.400 122.972 119.600 -0.046 0.000 2.259 62 M HA 0.456 4.936 4.480 0.000 0.000 0.304 62 M C -1.180 175.097 176.300 -0.038 0.000 1.019 62 M CA -0.867 54.405 55.300 -0.047 0.000 0.922 62 M CB 2.234 34.809 32.600 -0.042 0.000 1.600 62 M HN 0.279 nan 8.290 nan 0.000 0.433 63 V N 4.081 123.970 119.914 -0.042 0.000 2.604 63 V HA 0.544 4.664 4.120 0.000 0.000 0.305 63 V C -1.022 175.068 176.094 -0.007 0.000 1.043 63 V CA -0.818 61.475 62.300 -0.011 0.000 0.888 63 V CB 2.320 34.134 31.823 -0.016 0.000 0.995 63 V HN 0.699 nan 8.190 nan 0.000 0.429 64 L N 4.654 125.905 121.223 0.047 0.000 2.325 64 L HA 0.934 5.274 4.340 0.000 0.000 0.281 64 L C -0.030 176.900 176.870 0.100 0.000 1.004 64 L CA -0.083 54.786 54.840 0.050 0.000 0.823 64 L CB 1.197 43.290 42.059 0.057 0.000 1.236 64 L HN 0.786 nan 8.230 nan 0.000 0.415 65 A N 3.329 126.195 122.820 0.077 0.000 2.365 65 A HA 0.954 5.274 4.320 0.000 0.000 0.318 65 A C -0.317 177.314 177.584 0.078 0.000 1.091 65 A CA -0.006 52.087 52.037 0.095 0.000 0.763 65 A CB 1.480 20.527 19.000 0.079 0.000 1.248 65 A HN 0.962 nan 8.150 nan 0.000 0.442 66 G N 0.262 109.110 108.800 0.081 0.000 2.682 66 G HA2 0.625 4.585 3.960 0.000 0.000 0.300 66 G HA3 0.625 4.585 3.960 0.000 0.000 0.300 66 G C -0.507 174.440 174.900 0.078 0.000 1.391 66 G CA 0.103 45.241 45.100 0.063 0.000 0.990 66 G HN 1.214 nan 8.290 nan 0.000 0.501 67 T N -1.380 113.214 114.554 0.066 0.000 2.895 67 T HA 0.779 5.129 4.350 0.000 0.000 0.283 67 T C -0.542 174.215 174.700 0.096 0.000 1.014 67 T CA -0.843 61.306 62.100 0.082 0.000 1.037 67 T CB 2.326 71.213 68.868 0.032 0.000 1.006 67 T HN 0.415 nan 8.240 nan 0.000 0.468 68 K N 1.701 122.199 120.400 0.162 0.000 2.601 68 K HA 0.606 4.926 4.320 0.000 0.000 0.249 68 K C -1.671 175.100 176.600 0.286 0.000 0.966 68 K CA -0.645 55.753 56.287 0.184 0.000 0.827 68 K CB 1.163 33.749 32.500 0.144 0.000 1.178 68 K HN 0.487 nan 8.250 nan 0.000 0.437 69 L N 2.701 124.055 121.223 0.219 0.000 2.325 69 L HA 0.528 4.868 4.340 0.000 0.000 0.279 69 L C -0.171 176.963 176.870 0.441 0.000 1.054 69 L CA 0.182 55.168 54.840 0.243 0.000 0.804 69 L CB 1.337 43.358 42.059 -0.064 0.000 1.200 69 L HN 0.655 nan 8.230 nan 0.000 0.436 70 E N 2.489 123.020 120.200 0.552 0.000 2.408 70 E HA 0.511 4.861 4.350 0.000 0.000 0.275 70 E C -1.312 175.527 176.600 0.399 0.000 0.935 70 E CA -0.762 55.934 56.400 0.492 0.000 0.775 70 E CB 2.689 32.683 29.700 0.490 0.000 1.277 70 E HN 0.336 nan 8.360 nan 0.000 0.455 71 I N 2.214 122.881 120.570 0.161 0.000 2.328 71 I HA 0.293 4.463 4.170 0.000 0.000 0.287 71 I C -0.736 175.393 176.117 0.020 0.000 1.012 71 I CA -0.204 61.057 61.300 -0.066 0.000 1.195 71 I CB 0.826 38.665 38.000 -0.269 0.000 1.350 71 I HN 0.231 nan 8.210 nan 0.000 0.464 72 D N 4.690 125.115 120.400 0.041 0.000 2.581 72 D HA 0.329 4.969 4.640 0.000 0.000 0.232 72 D C -0.107 176.235 176.300 0.071 0.000 1.143 72 D CA -0.573 53.478 54.000 0.085 0.000 0.881 72 D CB 1.749 42.657 40.800 0.180 0.000 1.500 72 D HN 0.349 nan 8.370 nan 0.000 0.458 73 K N 1.487 121.931 120.400 0.075 0.000 2.451 73 K HA 0.301 4.621 4.320 0.000 0.000 0.280 73 K C -2.260 174.431 176.600 0.152 0.000 1.020 73 K CA -0.894 55.431 56.287 0.064 0.000 1.008 73 K CB -0.931 31.588 32.500 0.031 0.000 0.917 73 K HN 0.258 nan 8.250 nan 0.000 0.478 74 P HA 0.055 nan 4.420 nan 0.000 0.269 74 P C -0.856 176.618 177.300 0.290 0.000 1.215 74 P CA -0.273 62.934 63.100 0.179 0.000 0.780 74 P CB 0.194 31.935 31.700 0.068 0.000 0.898 75 Y N 0.099 120.387 120.300 -0.019 0.000 2.496 75 Y HA 0.130 4.680 4.550 -0.000 0.000 0.334 75 Y C 2.340 178.233 175.900 -0.012 0.000 1.080 75 Y CA 0.128 58.220 58.100 -0.014 0.000 1.355 75 Y CB -1.109 37.341 38.460 -0.018 0.000 1.193 75 Y HN 0.571 nan 8.280 nan 0.000 0.523 76 E N 2.182 122.427 120.200 0.075 0.000 2.233 76 E HA -0.351 3.999 4.350 0.000 0.000 0.210 76 E C 1.767 178.395 176.600 0.046 0.000 1.046 76 E CA 2.303 58.726 56.400 0.038 0.000 0.844 76 E CB -1.332 28.370 29.700 0.004 0.000 0.741 76 E HN 0.848 nan 8.360 nan 0.000 0.465 77 D N 0.057 120.495 120.400 0.063 0.000 2.097 77 D HA -0.027 4.613 4.640 0.000 0.000 0.197 77 D C 1.924 178.250 176.300 0.044 0.000 0.984 77 D CA 1.981 56.011 54.000 0.050 0.000 0.826 77 D CB -0.615 40.219 40.800 0.056 0.000 0.973 77 D HN 0.824 nan 8.370 nan 0.000 0.460 78 T N -1.876 112.713 114.554 0.058 0.000 3.336 78 T HA 0.516 4.866 4.350 0.000 0.000 0.384 78 T C -2.414 172.305 174.700 0.031 0.000 1.704 78 T CA -1.228 60.889 62.100 0.030 0.000 1.334 78 T CB 1.470 70.340 68.868 0.004 0.000 1.131 78 T HN 0.023 nan 8.240 nan 0.000 0.684 79 P HA 0.165 nan 4.420 nan 0.000 0.236 79 P C 0.842 178.148 177.300 0.011 0.000 1.177 79 P CA 0.627 63.741 63.100 0.024 0.000 0.773 79 P CB -0.048 31.662 31.700 0.017 0.000 0.878 80 N N -0.334 118.368 118.700 0.003 0.000 2.598 80 N HA 0.237 4.977 4.740 0.000 0.000 0.309 80 N C -0.146 175.357 175.510 -0.011 0.000 1.645 80 N CA -0.369 52.679 53.050 -0.003 0.000 0.936 80 N CB -0.121 38.365 38.487 -0.003 0.000 1.323 80 N HN 0.084 nan 8.380 nan 0.000 0.497 81 Q N -0.710 119.080 119.800 -0.016 0.000 2.386 81 Q HA 0.512 4.852 4.340 0.000 0.000 0.274 81 Q C -0.220 175.753 176.000 -0.044 0.000 1.011 81 Q CA -0.920 54.864 55.803 -0.033 0.000 0.867 81 Q CB 2.123 30.833 28.738 -0.048 0.000 1.409 81 Q HN 0.525 nan 8.270 nan 0.000 0.395 82 G N 1.357 110.134 108.800 -0.039 0.000 2.621 82 G HA2 0.333 4.293 3.960 0.000 0.000 0.271 82 G HA3 0.333 4.293 3.960 0.000 0.000 0.271 82 G C -0.352 174.469 174.900 -0.131 0.000 1.236 82 G CA -0.257 44.815 45.100 -0.045 0.000 0.958 82 G HN 0.505 nan 8.290 nan 0.000 0.512 83 N N -0.928 117.666 118.700 -0.178 0.000 2.314 83 N HA 0.460 5.200 4.740 0.000 0.000 0.304 83 N C -1.441 173.907 175.510 -0.270 0.000 1.073 83 N CA -0.486 52.385 53.050 -0.298 0.000 0.822 83 N CB 2.497 40.699 38.487 -0.475 0.000 1.280 83 N HN 0.331 nan 8.380 nan 0.000 0.489 84 L N 2.065 123.132 121.223 -0.260 0.000 2.349 84 L HA 0.616 4.956 4.340 0.000 0.000 0.278 84 L C -1.353 175.372 176.870 -0.241 0.000 0.996 84 L CA -0.355 54.352 54.840 -0.222 0.000 0.825 84 L CB 0.921 42.897 42.059 -0.137 0.000 1.243 84 L HN 0.488 nan 8.230 nan 0.000 0.412 85 I N 6.169 126.572 120.570 -0.278 0.000 2.420 85 I HA 0.361 4.531 4.170 0.000 0.000 0.282 85 I C -0.612 175.500 176.117 -0.008 0.000 1.019 85 I CA -0.711 60.469 61.300 -0.199 0.000 1.130 85 I CB 1.735 39.483 38.000 -0.420 0.000 1.262 85 I HN 0.280 nan 8.210 nan 0.000 0.454 86 V N 5.503 125.427 119.914 0.016 0.000 2.607 86 V HA 0.358 4.478 4.120 0.000 0.000 0.289 86 V C -0.162 175.988 176.094 0.095 0.000 1.053 86 V CA -0.418 61.918 62.300 0.060 0.000 0.996 86 V CB 1.670 33.512 31.823 0.031 0.000 0.995 86 V HN 0.766 nan 8.190 nan 0.000 0.476 87 N N 2.646 121.416 118.700 0.116 0.000 2.478 87 N HA 0.545 5.285 4.740 0.000 0.000 0.291 87 N C -1.449 174.104 175.510 0.072 0.000 1.090 87 N CA -0.328 52.788 53.050 0.109 0.000 0.911 87 N CB 1.907 40.495 38.487 0.167 0.000 1.546 87 N HN 0.370 nan 8.380 nan 0.000 0.500 88 V N 1.827 121.751 119.914 0.016 0.000 2.667 88 V HA 0.617 4.737 4.120 0.000 0.000 0.308 88 V C -0.466 175.550 176.094 -0.129 0.000 1.048 88 V CA -0.542 61.736 62.300 -0.037 0.000 0.928 88 V CB 1.768 33.581 31.823 -0.017 0.000 1.004 88 V HN 0.657 nan 8.190 nan 0.000 0.444 89 E N 2.713 122.760 120.200 -0.255 0.000 2.343 89 E HA 0.525 4.875 4.350 0.000 0.000 0.260 89 E C -1.410 175.023 176.600 -0.279 0.000 0.908 89 E CA -0.222 55.919 56.400 -0.430 0.000 0.814 89 E CB 1.186 30.161 29.700 -1.208 0.000 1.302 89 E HN 0.565 nan 8.360 nan 0.000 0.408 90 L N 5.107 126.254 121.223 -0.126 0.000 2.312 90 L HA 0.441 4.781 4.340 0.000 0.000 0.281 90 L C 0.813 177.671 176.870 -0.019 0.000 1.070 90 L CA -0.359 54.471 54.840 -0.017 0.000 0.805 90 L CB 0.914 43.013 42.059 0.067 0.000 1.174 90 L HN 0.593 nan 8.230 nan 0.000 0.434 91 L N 0.667 121.908 121.223 0.030 0.000 2.653 91 L HA 0.250 4.590 4.340 0.000 0.000 0.230 91 L C -0.999 175.901 176.870 0.049 0.000 1.055 91 L CA -0.385 54.479 54.840 0.040 0.000 0.880 91 L CB -0.874 41.230 42.059 0.074 0.000 1.195 91 L HN 0.566 nan 8.230 nan 0.000 0.492 105 E N -1.659 118.545 120.200 0.005 0.000 1.474 105 E HA -0.036 4.314 4.350 0.000 0.000 0.228 105 E C 0.340 176.947 176.600 0.011 0.000 1.061 105 E CA 0.205 56.609 56.400 0.007 0.000 1.329 105 E CB -0.810 28.892 29.700 0.004 0.000 4.423 105 E HN 0.200 nan 8.360 nan 0.000 0.784 106 N N 1.288 119.998 118.700 0.017 0.000 2.300 106 N HA 0.010 4.750 4.740 0.000 0.000 0.179 106 N C 1.677 177.205 175.510 0.030 0.000 1.016 106 N CA 1.203 54.271 53.050 0.030 0.000 0.876 106 N CB 0.039 38.557 38.487 0.052 0.000 0.979 106 N HN 0.253 nan 8.380 nan 0.000 0.432 107 A N 1.982 124.814 122.820 0.021 0.000 1.858 107 A HA -0.065 4.255 4.320 0.000 0.000 0.216 107 A C 2.316 179.904 177.584 0.007 0.000 1.190 107 A CA 0.871 52.912 52.037 0.007 0.000 0.617 107 A CB -0.753 18.240 19.000 -0.012 0.000 0.827 107 A HN 0.131 nan 8.150 nan 0.000 0.443 108 I N -0.459 120.117 120.570 0.009 0.000 2.118 108 I HA -0.310 3.860 4.170 0.000 0.000 0.241 108 I C 2.676 178.799 176.117 0.011 0.000 1.070 108 I CA 1.982 63.290 61.300 0.012 0.000 1.327 108 I CB -0.389 37.619 38.000 0.013 0.000 1.034 108 I HN 0.534 nan 8.210 nan 0.000 0.405 109 E N 1.213 121.418 120.200 0.009 0.000 2.085 109 E HA -0.243 4.107 4.350 0.000 0.000 0.194 109 E C 2.376 178.979 176.600 0.005 0.000 0.994 109 E CA 1.357 57.760 56.400 0.006 0.000 0.801 109 E CB -0.064 29.640 29.700 0.006 0.000 0.743 109 E HN 0.468 nan 8.360 nan 0.000 0.453 110 L N 0.326 121.555 121.223 0.009 0.000 2.046 110 L HA -0.184 4.156 4.340 0.000 0.000 0.208 110 L C 2.675 179.549 176.870 0.007 0.000 1.077 110 L CA 1.249 56.093 54.840 0.006 0.000 0.747 110 L CB -0.393 41.670 42.059 0.007 0.000 0.896 110 L HN 0.176 nan 8.230 nan 0.000 0.432 111 A N 0.003 122.830 122.820 0.010 0.000 1.877 111 A HA -0.222 4.098 4.320 0.000 0.000 0.216 111 A C 2.348 179.939 177.584 0.012 0.000 1.186 111 A CA 1.642 53.689 52.037 0.017 0.000 0.620 111 A CB -0.482 18.532 19.000 0.024 0.000 0.822 111 A HN 0.342 nan 8.150 nan 0.000 0.443 112 R N -0.795 119.710 120.500 0.008 0.000 2.075 112 R HA -0.057 4.283 4.340 0.000 0.000 0.232 112 R C 2.047 178.345 176.300 -0.003 0.000 1.126 112 R CA 1.363 57.464 56.100 0.002 0.000 0.963 112 R CB -0.631 29.669 30.300 0.001 0.000 0.858 112 R HN 0.380 nan 8.270 nan 0.000 0.435 113 V N 0.728 120.639 119.914 -0.005 0.000 2.343 113 V HA -0.222 3.898 4.120 0.000 0.000 0.247 113 V C 2.379 178.470 176.094 -0.005 0.000 1.051 113 V CA 1.606 63.899 62.300 -0.012 0.000 1.036 113 V CB -0.298 31.515 31.823 -0.017 0.000 0.654 113 V HN 0.120 nan 8.190 nan 0.000 0.451 114 V N 0.363 120.279 119.914 0.003 0.000 2.261 114 V HA -0.303 3.817 4.120 0.000 0.000 0.246 114 V C 2.454 178.554 176.094 0.010 0.000 1.047 114 V CA 2.424 64.731 62.300 0.012 0.000 1.015 114 V CB -0.729 31.105 31.823 0.018 0.000 0.642 114 V HN 0.701 nan 8.190 nan 0.000 0.446 115 D N 0.052 120.455 120.400 0.005 0.000 2.127 115 D HA -0.271 4.369 4.640 0.000 0.000 0.190 115 D C 2.352 178.649 176.300 -0.005 0.000 1.000 115 D CA 1.979 55.977 54.000 -0.003 0.000 0.839 115 D CB -0.117 40.679 40.800 -0.008 0.000 0.955 115 D HN 0.312 nan 8.370 nan 0.000 0.446 116 R N -0.108 120.389 120.500 -0.006 0.000 2.103 116 R HA -0.146 4.194 4.340 0.000 0.000 0.242 116 R C 2.632 178.932 176.300 0.000 0.000 1.142 116 R CA 1.875 57.971 56.100 -0.007 0.000 0.960 116 R CB -0.259 30.034 30.300 -0.012 0.000 0.858 116 R HN 0.284 nan 8.270 nan 0.000 0.439 117 S N -0.152 115.551 115.700 0.005 0.000 2.461 117 S HA 0.003 4.473 4.470 0.000 0.000 0.228 117 S C 1.924 176.548 174.600 0.039 0.000 1.005 117 S CA 0.436 58.646 58.200 0.016 0.000 0.942 117 S CB -0.058 63.148 63.200 0.010 0.000 0.776 117 S HN 0.244 nan 8.310 nan 0.000 0.514 118 L N 0.399 121.641 121.223 0.031 0.000 2.240 118 L HA 0.195 4.535 4.340 0.000 0.000 0.211 118 L C 3.062 179.944 176.870 0.021 0.000 1.106 118 L CA 0.950 55.812 54.840 0.036 0.000 0.793 118 L CB -0.257 41.812 42.059 0.017 0.000 0.927 118 L HN 0.329 nan 8.230 nan 0.000 0.446 119 R N -0.137 120.367 120.500 0.007 0.000 2.087 119 R HA -0.077 4.263 4.340 0.000 0.000 0.216 119 R C 1.685 177.989 176.300 0.007 0.000 1.114 119 R CA 0.993 57.089 56.100 -0.008 0.000 1.002 119 R CB 0.144 30.431 30.300 -0.021 0.000 0.903 119 R HN 0.209 nan 8.270 nan 0.000 0.445 120 D N 0.302 120.711 120.400 0.016 0.000 2.178 120 D HA -0.113 4.527 4.640 0.000 0.000 0.202 120 D C 1.812 178.144 176.300 0.053 0.000 0.974 120 D CA 1.602 55.617 54.000 0.024 0.000 0.841 120 D CB -0.077 40.732 40.800 0.015 0.000 0.953 120 D HN 0.290 nan 8.370 nan 0.000 0.478 121 S N 0.117 115.867 115.700 0.083 0.000 2.481 121 S HA -0.099 4.371 4.470 0.000 0.000 0.231 121 S C 1.123 175.848 174.600 0.208 0.000 0.996 121 S CA 0.488 58.789 58.200 0.167 0.000 0.942 121 S CB -0.147 63.188 63.200 0.225 0.000 0.768 121 S HN 0.170 nan 8.310 nan 0.000 0.520 122 K N 0.091 120.544 120.400 0.088 0.000 3.035 122 K HA -0.242 4.078 4.320 0.000 0.000 0.262 122 K C 0.964 177.496 176.600 -0.113 0.000 1.024 122 K CA 0.392 56.679 56.287 0.000 0.000 0.748 122 K CB -1.668 30.831 32.500 -0.001 0.000 1.247 122 K HN 0.587 nan 8.250 nan 0.000 0.482 123 A N -0.068 122.733 122.820 -0.033 0.000 1.930 123 A HA -0.022 4.298 4.320 0.000 0.000 0.217 123 A C 0.777 178.241 177.584 -0.199 0.000 1.175 123 A CA 1.187 53.139 52.037 -0.142 0.000 0.627 123 A CB 0.070 19.145 19.000 0.124 0.000 0.815 123 A HN 0.337 nan 8.150 nan 0.000 0.443 124 L N 0.282 121.428 121.223 -0.128 0.000 2.296 124 L HA 0.470 4.810 4.340 0.000 0.000 0.286 124 L C -1.068 175.726 176.870 -0.126 0.000 1.023 124 L CA -0.706 54.046 54.840 -0.147 0.000 0.812 124 L CB 1.469 43.456 42.059 -0.120 0.000 1.223 124 L HN 0.116 nan 8.230 nan 0.000 0.421 125 D N 4.659 124.978 120.400 -0.135 0.000 2.411 125 D HA 0.152 4.792 4.640 0.000 0.000 0.225 125 D C 1.021 177.275 176.300 -0.076 0.000 1.156 125 D CA 0.016 53.956 54.000 -0.100 0.000 0.874 125 D CB 0.764 41.503 40.800 -0.101 0.000 1.034 125 D HN 0.669 nan 8.370 nan 0.000 0.502 126 L N 2.582 123.765 121.223 -0.066 0.000 2.275 126 L HA -0.110 4.230 4.340 0.000 0.000 0.215 126 L C 2.398 179.247 176.870 -0.034 0.000 1.119 126 L CA 1.232 56.038 54.840 -0.056 0.000 0.790 126 L CB -0.441 41.577 42.059 -0.067 0.000 0.919 126 L HN 0.458 nan 8.230 nan 0.000 0.443 127 T N -3.590 110.945 114.554 -0.032 0.000 3.113 127 T HA -0.085 4.265 4.350 0.000 0.000 0.263 127 T C 1.469 176.164 174.700 -0.008 0.000 1.143 127 T CA 0.573 62.661 62.100 -0.019 0.000 1.090 127 T CB -0.093 68.763 68.868 -0.019 0.000 0.922 127 T HN 0.297 nan 8.240 nan 0.000 0.521 128 K N 0.346 120.741 120.400 -0.009 0.000 2.372 128 K HA 0.363 4.683 4.320 0.000 0.000 0.200 128 K C 0.778 177.407 176.600 0.049 0.000 1.022 128 K CA -0.093 56.198 56.287 0.006 0.000 1.125 128 K CB 0.279 32.769 32.500 -0.018 0.000 0.855 128 K HN 0.364 nan 8.250 nan 0.000 0.524 129 L N 1.687 122.948 121.223 0.064 0.000 2.688 129 L HA 0.138 4.478 4.340 0.000 0.000 0.234 129 L C -0.200 176.767 176.870 0.162 0.000 1.192 129 L CA -0.253 54.694 54.840 0.179 0.000 0.984 129 L CB 0.352 42.495 42.059 0.139 0.000 1.232 129 L HN -0.148 nan 8.230 nan 0.000 0.465 130 V N 0.313 120.273 119.914 0.078 0.000 2.465 130 V HA 0.212 4.332 4.120 0.000 0.000 0.279 130 V C 1.043 177.134 176.094 -0.006 0.000 1.045 130 V CA -0.124 62.186 62.300 0.016 0.000 0.938 130 V CB 2.136 33.960 31.823 0.003 0.000 0.986 130 V HN 0.198 nan 8.190 nan 0.000 0.467 131 I N 2.551 123.071 120.570 -0.083 0.000 2.726 131 I HA 0.251 4.421 4.170 0.000 0.000 0.243 131 I C 1.279 177.357 176.117 -0.066 0.000 1.082 131 I CA 0.880 62.118 61.300 -0.103 0.000 1.447 131 I CB 0.115 37.973 38.000 -0.238 0.000 1.250 131 I HN 0.709 nan 8.210 nan 0.000 0.453 132 E N 2.579 122.735 120.200 -0.073 0.000 2.331 132 E HA 0.431 4.781 4.350 0.000 0.000 0.243 132 E C -2.613 173.966 176.600 -0.035 0.000 0.925 132 E CA -2.166 54.206 56.400 -0.046 0.000 0.760 132 E CB 0.083 29.754 29.700 -0.048 0.000 1.254 132 E HN 0.016 nan 8.360 nan 0.000 0.419 133 P HA 0.110 nan 4.420 nan 0.000 0.261 133 P C 1.355 178.648 177.300 -0.012 0.000 1.165 133 P CA 2.143 65.234 63.100 -0.015 0.000 0.759 133 P CB 1.012 32.707 31.700 -0.009 0.000 0.772 134 G N 1.404 110.200 108.800 -0.006 0.000 2.377 134 G HA2 -0.416 3.544 3.960 0.000 0.000 0.250 134 G HA3 -0.416 3.544 3.960 0.000 0.000 0.250 134 G C 1.245 176.142 174.900 -0.005 0.000 1.039 134 G CA 1.038 46.137 45.100 -0.001 0.000 0.625 134 G HN 0.810 nan 8.290 nan 0.000 0.526 135 K N -0.440 119.950 120.400 -0.016 0.000 2.108 135 K HA 0.711 5.031 4.320 0.000 0.000 0.204 135 K C 1.387 177.968 176.600 -0.032 0.000 1.036 135 K CA 2.173 58.446 56.287 -0.022 0.000 0.965 135 K CB -0.201 32.281 32.500 -0.029 0.000 0.804 135 K HN 2.123 nan 8.250 nan 0.000 0.454 136 S N -0.544 115.123 115.700 -0.054 0.000 2.566 136 S HA 0.584 5.054 4.470 0.000 0.000 0.273 136 S C -0.598 173.924 174.600 -0.129 0.000 1.157 136 S CA -0.135 58.011 58.200 -0.090 0.000 0.938 136 S CB 0.856 63.980 63.200 -0.126 0.000 1.087 136 S HN 1.109 nan 8.310 nan 0.000 0.474 137 V N -0.705 119.135 119.914 -0.123 0.000 3.102 137 V HA 0.794 4.914 4.120 0.000 0.000 0.312 137 V C -0.934 175.082 176.094 -0.130 0.000 1.135 137 V CA -1.499 60.728 62.300 -0.121 0.000 1.022 137 V CB 0.793 32.596 31.823 -0.033 0.000 1.056 137 V HN 0.991 nan 8.190 nan 0.000 0.436 138 W N 0.464 121.750 121.300 -0.023 0.000 2.190 138 W HA 0.581 5.241 4.660 -0.000 0.000 0.330 138 W C 0.326 176.796 176.519 -0.082 0.000 1.299 138 W CA 0.076 57.405 57.345 -0.027 0.000 1.215 138 W CB 1.213 30.654 29.460 -0.032 0.000 1.147 138 W HN 0.625 nan 8.180 nan 0.000 0.563 139 T N 2.857 117.538 114.554 0.213 0.000 2.786 139 T HA 0.313 4.663 4.350 0.000 0.000 0.283 139 T C -0.631 174.013 174.700 -0.094 0.000 0.992 139 T CA -0.664 61.389 62.100 -0.078 0.000 0.954 139 T CB 0.921 69.666 68.868 -0.204 0.000 0.934 139 T HN 0.049 nan 8.240 nan 0.000 0.440 140 V N 4.423 124.226 119.914 -0.184 0.000 2.334 140 V HA 0.250 4.370 4.120 0.000 0.000 0.267 140 V C -0.644 175.346 176.094 -0.172 0.000 1.040 140 V CA -0.878 61.353 62.300 -0.115 0.000 0.866 140 V CB 0.042 31.803 31.823 -0.104 0.000 1.019 140 V HN 0.842 nan 8.190 nan 0.000 0.468 141 W N 5.907 127.225 121.300 0.031 0.000 2.387 141 W HA 0.517 5.177 4.660 -0.000 0.000 0.310 141 W C -0.193 176.345 176.519 0.031 0.000 1.181 141 W CA -0.524 56.843 57.345 0.037 0.000 1.333 141 W CB 0.858 30.350 29.460 0.053 0.000 1.286 141 W HN 0.358 nan 8.180 nan 0.000 0.455 142 L N 5.642 126.998 121.223 0.221 0.000 2.272 142 L HA 0.441 4.781 4.340 0.000 0.000 0.289 142 L C -0.621 176.365 176.870 0.193 0.000 1.032 142 L CA -0.176 54.758 54.840 0.157 0.000 0.810 142 L CB 0.441 42.550 42.059 0.083 0.000 1.205 142 L HN 0.299 nan 8.230 nan 0.000 0.422 143 D N 4.975 125.491 120.400 0.193 0.000 2.492 143 D HA 0.384 5.024 4.640 0.000 0.000 0.248 143 D C -1.041 175.419 176.300 0.266 0.000 1.101 143 D CA -0.204 53.942 54.000 0.243 0.000 0.840 143 D CB 2.634 43.598 40.800 0.273 0.000 1.209 143 D HN 0.241 nan 8.370 nan 0.000 0.524 144 V N 3.039 123.109 119.914 0.260 0.000 2.448 144 V HA 0.263 4.383 4.120 0.000 0.000 0.295 144 V C -1.049 175.191 176.094 0.244 0.000 1.025 144 V CA -0.665 61.763 62.300 0.213 0.000 0.859 144 V CB 1.147 33.028 31.823 0.098 0.000 0.988 144 V HN 0.417 nan 8.190 nan 0.000 0.431 145 Y N 3.249 123.566 120.300 0.028 0.000 2.345 145 Y HA 0.479 5.029 4.550 0.000 0.000 0.331 145 Y C 0.126 176.034 175.900 0.013 0.000 0.959 145 Y CA -0.868 57.248 58.100 0.027 0.000 1.204 145 Y CB 2.001 40.482 38.460 0.035 0.000 1.135 145 Y HN 0.403 nan 8.280 nan 0.000 0.477 146 V N 6.458 126.394 119.914 0.037 0.000 2.405 146 V HA 0.053 4.173 4.120 0.000 0.000 0.264 146 V C 0.885 177.017 176.094 0.063 0.000 1.048 146 V CA 0.262 62.574 62.300 0.020 0.000 0.966 146 V CB 0.315 32.122 31.823 -0.026 0.000 1.015 146 V HN 0.822 nan 8.190 nan 0.000 0.477 147 L N 2.150 123.412 121.223 0.065 0.000 2.357 147 L HA 0.386 4.726 4.340 0.000 0.000 0.211 147 L C 0.408 177.318 176.870 0.067 0.000 1.075 147 L CA 0.599 55.486 54.840 0.078 0.000 0.830 147 L CB 0.240 42.340 42.059 0.067 0.000 0.996 147 L HN 0.521 nan 8.230 nan 0.000 0.467 148 D N -0.877 119.551 120.400 0.047 0.000 2.542 148 D HA 0.170 4.810 4.640 0.000 0.000 0.252 148 D C -1.435 174.901 176.300 0.061 0.000 1.222 148 D CA -0.490 53.545 54.000 0.058 0.000 0.895 148 D CB 1.196 42.014 40.800 0.029 0.000 1.207 148 D HN -0.071 nan 8.370 nan 0.000 0.558 149 Y N 2.223 122.529 120.300 0.009 0.000 2.627 149 Y HA 0.410 4.960 4.550 0.000 0.000 0.347 149 Y C 1.324 177.228 175.900 0.007 0.000 1.099 149 Y CA -0.125 57.979 58.100 0.007 0.000 1.408 149 Y CB 0.750 39.213 38.460 0.004 0.000 1.247 149 Y HN 0.550 nan 8.280 nan 0.000 0.506 150 G N 2.614 111.446 108.800 0.052 0.000 3.393 150 G HA2 0.420 4.380 3.960 0.000 0.000 0.255 150 G HA3 0.420 4.380 3.960 0.000 0.000 0.255 150 G C 0.368 175.304 174.900 0.060 0.000 1.097 150 G CA 0.143 45.287 45.100 0.073 0.000 0.780 150 G HN 1.038 nan 8.290 nan 0.000 0.540 151 G N 0.323 109.150 108.800 0.044 0.000 2.719 151 G HA2 0.153 4.113 3.960 0.000 0.000 0.686 151 G HA3 0.153 4.113 3.960 0.000 0.000 0.686 151 G C 0.013 174.882 174.900 -0.052 0.000 1.201 151 G CA 0.061 45.196 45.100 0.057 0.000 0.768 151 G HN 1.267 nan 8.290 nan 0.000 0.629 152 N N -0.828 117.852 118.700 -0.033 0.000 2.738 152 N HA -0.183 4.557 4.740 0.000 0.000 0.249 152 N C 1.433 176.887 175.510 -0.092 0.000 1.047 152 N CA 1.749 54.772 53.050 -0.044 0.000 0.707 152 N CB -1.006 37.460 38.487 -0.036 0.000 0.937 152 N HN 1.418 nan 8.380 nan 0.000 0.545 153 V N -0.047 119.745 119.914 -0.204 0.000 2.407 153 V HA -0.235 3.885 4.120 0.000 0.000 0.248 153 V C 2.342 178.369 176.094 -0.113 0.000 1.055 153 V CA 1.840 63.983 62.300 -0.262 0.000 1.049 153 V CB -0.473 31.055 31.823 -0.492 0.000 0.662 153 V HN 0.575 nan 8.190 nan 0.000 0.455 154 L N 0.569 121.757 121.223 -0.059 0.000 2.013 154 L HA -0.229 4.111 4.340 0.000 0.000 0.212 154 L C 2.042 178.920 176.870 0.014 0.000 1.073 154 L CA 2.285 57.116 54.840 -0.014 0.000 0.753 154 L CB -0.918 41.141 42.059 0.001 0.000 0.890 154 L HN 0.327 nan 8.230 nan 0.000 0.432 155 D N -0.344 120.082 120.400 0.044 0.000 2.144 155 D HA -0.103 4.537 4.640 0.000 0.000 0.200 155 D C 2.190 178.529 176.300 0.065 0.000 0.978 155 D CA 1.422 55.482 54.000 0.100 0.000 0.833 155 D CB -0.227 40.703 40.800 0.217 0.000 0.961 155 D HN 0.519 nan 8.370 nan 0.000 0.470 156 A N 0.018 122.856 122.820 0.030 0.000 1.929 156 A HA -0.133 4.187 4.320 0.000 0.000 0.216 156 A C 2.443 180.022 177.584 -0.008 0.000 1.176 156 A CA 0.911 52.949 52.037 0.001 0.000 0.628 156 A CB -0.816 18.166 19.000 -0.031 0.000 0.816 156 A HN 0.323 nan 8.150 nan 0.000 0.444 157 C N -1.169 118.125 119.300 -0.010 0.000 2.432 157 C HA -0.080 4.380 4.460 0.000 0.000 0.277 157 C C 3.047 178.047 174.990 0.017 0.000 1.249 157 C CA 1.599 60.617 59.018 0.001 0.000 1.725 157 C CB -1.403 26.335 27.740 -0.004 0.000 2.028 157 C HN 0.635 nan 8.230 nan 0.000 0.477 158 T N 1.635 116.203 114.554 0.023 0.000 2.665 158 T HA -0.169 4.181 4.350 0.000 0.000 0.268 158 T C 1.669 176.387 174.700 0.031 0.000 1.035 158 T CA 1.454 63.574 62.100 0.033 0.000 1.151 158 T CB -0.354 68.539 68.868 0.042 0.000 0.862 158 T HN 0.458 nan 8.240 nan 0.000 0.438 159 L N 0.678 121.910 121.223 0.014 0.000 1.976 159 L HA -0.117 4.223 4.340 0.000 0.000 0.209 159 L C 3.098 179.969 176.870 0.002 0.000 1.071 159 L CA 1.429 56.267 54.840 -0.004 0.000 0.746 159 L CB -0.809 41.228 42.059 -0.036 0.000 0.890 159 L HN 0.233 nan 8.230 nan 0.000 0.432 160 A N -0.454 122.366 122.820 -0.001 0.000 1.892 160 A HA -0.253 4.067 4.320 0.000 0.000 0.218 160 A C 2.490 180.096 177.584 0.036 0.000 1.188 160 A CA 2.389 54.431 52.037 0.009 0.000 0.631 160 A CB -0.808 18.198 19.000 0.009 0.000 0.822 160 A HN 0.426 nan 8.150 nan 0.000 0.447 161 S N -0.548 115.178 115.700 0.043 0.000 2.354 161 S HA -0.168 4.302 4.470 0.000 0.000 0.219 161 S C 1.932 176.573 174.600 0.069 0.000 1.035 161 S CA 1.539 59.771 58.200 0.053 0.000 1.037 161 S CB -0.804 62.425 63.200 0.048 0.000 0.956 161 S HN 0.350 nan 8.310 nan 0.000 0.428 162 V N 2.249 122.214 119.914 0.084 0.000 2.278 162 V HA -0.311 3.809 4.120 0.000 0.000 0.251 162 V C 2.653 178.866 176.094 0.197 0.000 1.062 162 V CA 1.995 64.385 62.300 0.149 0.000 1.038 162 V CB -1.301 30.608 31.823 0.143 0.000 0.646 162 V HN 0.578 nan 8.190 nan 0.000 0.447 163 A N -0.360 122.528 122.820 0.113 0.000 1.902 163 A HA -0.132 4.188 4.320 0.000 0.000 0.217 163 A C 2.409 180.060 177.584 0.112 0.000 1.181 163 A CA 2.210 54.308 52.037 0.102 0.000 0.623 163 A CB -0.796 18.223 19.000 0.032 0.000 0.818 163 A HN 0.627 nan 8.150 nan 0.000 0.443 164 A N -0.416 122.451 122.820 0.080 0.000 1.933 164 A HA -0.005 4.315 4.320 0.000 0.000 0.218 164 A C 2.154 179.763 177.584 0.041 0.000 1.175 164 A CA 1.445 53.518 52.037 0.060 0.000 0.628 164 A CB -0.535 18.498 19.000 0.055 0.000 0.814 164 A HN 0.476 nan 8.150 nan 0.000 0.444 165 L N -2.527 118.719 121.223 0.039 0.000 2.093 165 L HA -0.155 4.185 4.340 0.000 0.000 0.208 165 L C 2.413 179.229 176.870 -0.091 0.000 1.085 165 L CA 1.207 56.020 54.840 -0.044 0.000 0.755 165 L CB -0.508 41.507 42.059 -0.073 0.000 0.904 165 L HN 0.452 nan 8.230 nan 0.000 0.435 166 Y N -0.567 119.716 120.300 -0.029 0.000 2.509 166 Y HA -0.143 4.407 4.550 0.000 0.000 0.293 166 Y C 2.420 178.299 175.900 -0.035 0.000 1.133 166 Y CA 1.130 59.212 58.100 -0.030 0.000 1.283 166 Y CB -0.146 38.307 38.460 -0.012 0.000 1.001 166 Y HN 0.263 nan 8.280 nan 0.000 0.555 167 N N -0.527 118.229 118.700 0.094 0.000 2.373 167 N HA -0.043 4.697 4.740 0.000 0.000 0.181 167 N C -0.203 175.294 175.510 -0.022 0.000 1.082 167 N CA 0.188 53.264 53.050 0.043 0.000 0.885 167 N CB 0.246 38.764 38.487 0.052 0.000 0.977 167 N HN 0.070 nan 8.380 nan 0.000 0.462 168 T N 1.614 116.129 114.554 -0.064 0.000 2.888 168 T HA 0.091 4.441 4.350 0.000 0.000 0.301 168 T C -0.082 174.499 174.700 -0.198 0.000 1.001 168 T CA 0.390 62.414 62.100 -0.127 0.000 1.147 168 T CB 1.091 69.868 68.868 -0.153 0.000 0.931 168 T HN 0.008 nan 8.240 nan 0.000 0.541 169 K N 2.560 122.799 120.400 -0.267 0.000 2.235 169 K HA 0.522 4.842 4.320 0.000 0.000 0.266 169 K C -0.701 175.483 176.600 -0.692 0.000 0.980 169 K CA -0.495 55.545 56.287 -0.411 0.000 0.849 169 K CB 1.294 33.556 32.500 -0.396 0.000 1.098 169 K HN 0.339 nan 8.250 nan 0.000 0.445 170 V N 4.158 123.704 119.914 -0.614 0.000 2.539 170 V HA 0.386 4.506 4.120 0.000 0.000 0.292 170 V C -0.380 175.376 176.094 -0.564 0.000 1.045 170 V CA -0.794 61.106 62.300 -0.667 0.000 0.945 170 V CB 0.511 32.024 31.823 -0.516 0.000 0.993 170 V HN 0.579 nan 8.190 nan 0.000 0.464 171 Y N 0.944 121.201 120.300 -0.070 0.000 2.568 171 Y HA 0.630 5.180 4.550 0.000 0.000 0.327 171 Y C 0.818 176.823 175.900 0.174 0.000 1.163 171 Y CA -0.863 57.280 58.100 0.073 0.000 1.219 171 Y CB 0.842 39.362 38.460 0.100 0.000 1.308 171 Y HN 0.622 nan 8.280 nan 0.000 0.503 172 K N 0.461 121.056 120.400 0.324 0.000 2.401 172 K HA 0.490 4.810 4.320 0.000 0.000 0.278 172 K C -0.878 175.855 176.600 0.222 0.000 1.018 172 K CA -0.421 55.998 56.287 0.221 0.000 0.981 172 K CB -0.202 32.386 32.500 0.147 0.000 0.933 172 K HN 0.501 nan 8.250 nan 0.000 0.477 173 V N 1.932 121.949 119.914 0.172 0.000 2.333 173 V HA 0.501 4.621 4.120 0.000 0.000 0.274 173 V C 0.755 176.876 176.094 0.045 0.000 1.028 173 V CA -0.516 61.841 62.300 0.096 0.000 0.851 173 V CB 0.695 32.540 31.823 0.037 0.000 1.000 173 V HN 0.949 nan 8.190 nan 0.000 0.456 174 E N 3.311 123.530 120.200 0.032 0.000 1.861 174 E HA 0.546 4.896 4.350 0.000 0.000 0.263 174 E C 0.317 176.913 176.600 -0.006 0.000 1.137 174 E CA 0.289 56.698 56.400 0.015 0.000 0.944 174 E CB 0.425 30.135 29.700 0.017 0.000 1.092 174 E HN 0.971 nan 8.360 nan 0.000 0.420 181 S N 0.722 116.405 115.700 -0.029 0.000 2.500 181 S HA 0.805 5.275 4.470 0.000 0.000 0.301 181 S C -0.552 174.057 174.600 0.015 0.000 1.092 181 S CA -0.319 57.877 58.200 -0.006 0.000 1.030 181 S CB 1.438 64.638 63.200 -0.000 0.000 1.031 181 S HN 1.621 nan 8.310 nan 0.000 0.483 182 V N 3.445 123.383 119.914 0.039 0.000 2.407 182 V HA 0.412 4.532 4.120 0.000 0.000 0.278 182 V C 0.400 176.526 176.094 0.053 0.000 1.037 182 V CA -1.050 61.309 62.300 0.097 0.000 0.900 182 V CB 1.250 33.177 31.823 0.173 0.000 0.983 182 V HN 0.929 nan 8.190 nan 0.000 0.459 183 N N 4.130 122.872 118.700 0.069 0.000 2.589 183 N HA 0.211 4.952 4.740 0.000 0.000 0.232 183 N C 0.561 176.042 175.510 -0.048 0.000 1.015 183 N CA -0.476 52.584 53.050 0.018 0.000 0.931 183 N CB 0.605 39.118 38.487 0.042 0.000 1.150 183 N HN 0.615 nan 8.380 nan 0.000 0.512 184 K N 1.727 122.000 120.400 -0.211 0.000 2.569 184 K HA -0.016 4.304 4.320 0.000 0.000 0.193 184 K C 0.264 176.556 176.600 -0.513 0.000 1.026 184 K CA 0.292 56.194 56.287 -0.642 0.000 1.093 184 K CB 0.057 32.186 32.500 -0.618 0.000 0.849 184 K HN 0.607 nan 8.250 nan 0.000 0.509 185 N N -0.878 117.727 118.700 -0.158 0.000 2.177 185 N HA -0.008 4.732 4.740 0.000 0.000 0.218 185 N C -0.303 175.251 175.510 0.073 0.000 1.182 185 N CA -0.045 52.986 53.050 -0.030 0.000 0.882 185 N CB 0.285 38.753 38.487 -0.031 0.000 1.052 185 N HN 0.020 nan 8.380 nan 0.000 0.519 186 E N 0.465 120.739 120.200 0.124 0.000 2.129 186 E HA 0.568 4.918 4.350 0.000 0.000 0.268 186 E C -1.039 175.715 176.600 0.255 0.000 0.900 186 E CA -0.911 55.581 56.400 0.152 0.000 0.755 186 E CB 1.360 31.123 29.700 0.105 0.000 1.117 186 E HN 0.158 nan 8.360 nan 0.000 0.410 187 V N 4.111 124.130 119.914 0.175 0.000 2.364 187 V HA 0.117 4.237 4.120 0.000 0.000 0.272 187 V C 1.358 177.464 176.094 0.020 0.000 1.036 187 V CA -0.329 62.016 62.300 0.076 0.000 0.880 187 V CB 0.982 32.807 31.823 0.004 0.000 0.991 187 V HN 0.784 nan 8.190 nan 0.000 0.460 188 V N 4.346 124.259 119.914 -0.001 0.000 2.346 188 V HA 0.301 4.421 4.120 0.000 0.000 0.244 188 V C 1.280 177.352 176.094 -0.036 0.000 1.037 188 V CA 2.034 64.337 62.300 0.005 0.000 1.029 188 V CB -0.093 31.757 31.823 0.045 0.000 0.663 188 V HN 1.023 nan 8.190 nan 0.000 0.454 189 G N -1.282 107.461 108.800 -0.095 0.000 2.450 189 G HA2 0.346 4.306 3.960 0.000 0.000 0.273 189 G HA3 0.346 4.306 3.960 0.000 0.000 0.273 189 G C -1.399 173.401 174.900 -0.167 0.000 1.221 189 G CA -0.610 44.428 45.100 -0.104 0.000 0.900 189 G HN 0.052 nan 8.290 nan 0.000 0.483 190 K N -0.797 119.512 120.400 -0.153 0.000 2.316 190 K HA 0.654 4.974 4.320 0.000 0.000 0.234 190 K C -1.023 175.447 176.600 -0.218 0.000 1.054 190 K CA -0.920 55.256 56.287 -0.185 0.000 0.879 190 K CB 1.942 34.361 32.500 -0.135 0.000 1.252 190 K HN 0.176 nan 8.250 nan 0.000 0.471 191 L N 2.850 123.921 121.223 -0.253 0.000 2.426 191 L HA 0.152 4.492 4.340 0.000 0.000 0.271 191 L C -1.944 174.784 176.870 -0.237 0.000 1.169 191 L CA -1.650 53.032 54.840 -0.264 0.000 0.836 191 L CB -0.162 41.727 42.059 -0.283 0.000 1.112 191 L HN 0.401 nan 8.230 nan 0.000 0.465 192 P HA 0.084 nan 4.420 nan 0.000 0.259 192 P C -0.862 176.310 177.300 -0.214 0.000 1.635 192 P CA 0.177 63.177 63.100 -0.167 0.000 1.199 192 P CB -0.228 31.402 31.700 -0.118 0.000 1.850 193 L N 3.378 124.438 121.223 -0.272 0.000 2.287 193 L HA 0.304 4.644 4.340 0.000 0.000 0.287 193 L C 1.549 178.269 176.870 -0.249 0.000 1.022 193 L CA -0.618 54.021 54.840 -0.335 0.000 0.814 193 L CB 1.152 42.819 42.059 -0.655 0.000 1.217 193 L HN 0.070 nan 8.230 nan 0.000 0.420 194 N N 2.247 120.738 118.700 -0.348 0.000 2.207 194 N HA -0.031 4.709 4.740 0.000 0.000 0.182 194 N C -0.702 174.610 175.510 -0.329 0.000 1.020 194 N CA 1.135 53.904 53.050 -0.468 0.000 0.858 194 N CB 0.269 38.242 38.487 -0.856 0.000 0.991 194 N HN 0.530 nan 8.380 nan 0.000 0.427 195 Y N -2.629 117.746 120.300 0.124 0.000 2.702 195 Y HA 0.507 5.057 4.550 0.000 0.000 0.336 195 Y C -2.959 173.081 175.900 0.233 0.000 1.203 195 Y CA -2.722 55.483 58.100 0.175 0.000 1.072 195 Y CB -0.027 38.487 38.460 0.090 0.000 1.327 195 Y HN -0.199 nan 8.280 nan 0.000 0.456 196 P HA 0.397 nan 4.420 nan 0.000 0.274 196 P C -0.933 176.511 177.300 0.241 0.000 1.256 196 P CA -0.227 63.044 63.100 0.285 0.000 0.795 196 P CB 1.914 33.638 31.700 0.040 0.000 1.038 197 V N 0.547 120.564 119.914 0.172 0.000 2.760 197 V HA 0.330 4.450 4.120 0.000 0.000 0.309 197 V C 0.130 176.278 176.094 0.091 0.000 1.077 197 V CA -0.780 61.597 62.300 0.129 0.000 0.910 197 V CB 2.187 34.095 31.823 0.141 0.000 1.008 197 V HN 0.496 nan 8.190 nan 0.000 0.424 198 V N 1.355 121.325 119.914 0.093 0.000 2.667 198 V HA 0.823 4.943 4.120 0.000 0.000 0.308 198 V C -0.181 175.994 176.094 0.135 0.000 1.048 198 V CA -0.309 62.042 62.300 0.083 0.000 0.928 198 V CB 1.867 33.714 31.823 0.039 0.000 1.004 198 V HN 0.791 nan 8.190 nan 0.000 0.444 199 T N 5.391 120.015 114.554 0.118 0.000 2.779 199 T HA 0.738 5.088 4.350 0.000 0.000 0.280 199 T C -0.622 174.211 174.700 0.222 0.000 0.987 199 T CA 0.027 62.215 62.100 0.146 0.000 0.966 199 T CB 1.074 69.993 68.868 0.086 0.000 0.933 199 T HN 0.592 nan 8.240 nan 0.000 0.442 200 I N 2.601 123.353 120.570 0.305 0.000 2.389 200 I HA 0.335 4.505 4.170 0.000 0.000 0.288 200 I C 0.180 176.482 176.117 0.307 0.000 0.999 200 I CA -0.062 61.466 61.300 0.380 0.000 1.129 200 I CB 1.889 40.145 38.000 0.426 0.000 1.288 200 I HN 0.491 nan 8.210 nan 0.000 0.444 201 S N 4.863 120.687 115.700 0.206 0.000 2.462 201 S HA 0.648 5.118 4.470 0.000 0.000 0.294 201 S C -0.418 174.234 174.600 0.086 0.000 1.144 201 S CA -0.584 57.685 58.200 0.116 0.000 1.088 201 S CB 1.379 64.609 63.200 0.050 0.000 1.009 201 S HN 0.282 nan 8.310 nan 0.000 0.484 202 V N 3.072 123.059 119.914 0.121 0.000 2.378 202 V HA 0.664 4.784 4.120 0.000 0.000 0.288 202 V C 0.213 176.346 176.094 0.065 0.000 1.016 202 V CA -0.747 61.609 62.300 0.093 0.000 0.840 202 V CB 1.250 33.175 31.823 0.169 0.000 0.994 202 V HN 0.967 nan 8.190 nan 0.000 0.431 203 A N 4.345 127.184 122.820 0.031 0.000 2.304 203 A HA 0.787 5.107 4.320 0.000 0.000 0.301 203 A C -0.123 177.496 177.584 0.058 0.000 1.132 203 A CA -0.617 51.447 52.037 0.044 0.000 0.819 203 A CB 0.896 19.924 19.000 0.046 0.000 1.094 203 A HN 0.804 nan 8.150 nan 0.000 0.492 204 K N 2.138 122.581 120.400 0.072 0.000 2.414 204 K HA 0.499 4.819 4.320 0.000 0.000 0.251 204 K C -1.590 175.081 176.600 0.118 0.000 1.037 204 K CA -0.107 56.231 56.287 0.084 0.000 0.980 204 K CB 0.598 33.135 32.500 0.062 0.000 1.280 204 K HN 0.315 nan 8.250 nan 0.000 0.451 205 V N 3.932 123.962 119.914 0.194 0.000 2.370 205 V HA 0.385 4.505 4.120 0.000 0.000 0.279 205 V C 1.127 177.399 176.094 0.296 0.000 1.029 205 V CA 0.888 63.347 62.300 0.265 0.000 0.870 205 V CB -0.072 32.024 31.823 0.455 0.000 0.984 205 V HN 1.067 nan 8.190 nan 0.000 0.451 206 D N 4.392 124.901 120.400 0.182 0.000 4.334 206 D HA -0.358 4.282 4.640 0.000 0.000 0.183 206 D C 1.056 177.377 176.300 0.036 0.000 0.667 206 D CA 2.166 56.241 54.000 0.126 0.000 1.106 206 D CB -1.036 39.879 40.800 0.191 0.000 0.544 206 D HN 0.908 nan 8.370 nan 0.000 0.458 207 K N -0.361 119.984 120.400 -0.092 0.000 2.506 207 K HA 0.516 4.836 4.320 0.000 0.000 0.204 207 K C -0.613 175.726 176.600 -0.434 0.000 1.045 207 K CA -0.476 55.639 56.287 -0.287 0.000 1.074 207 K CB 0.421 32.697 32.500 -0.372 0.000 0.842 207 K HN 0.706 nan 8.250 nan 0.000 0.514 208 Y N 0.869 121.216 120.300 0.079 0.000 2.468 208 Y HA 0.470 5.020 4.550 0.000 0.000 0.342 208 Y C -0.276 175.615 175.900 -0.016 0.000 1.021 208 Y CA -1.320 56.797 58.100 0.029 0.000 1.079 208 Y CB 1.661 40.145 38.460 0.040 0.000 1.226 208 Y HN -0.137 nan 8.280 nan 0.000 0.460 209 L N 3.233 124.512 121.223 0.093 0.000 2.307 209 L HA 0.686 5.026 4.340 0.000 0.000 0.284 209 L C -0.995 175.839 176.870 -0.060 0.000 1.023 209 L CA -0.919 53.937 54.840 0.026 0.000 0.810 209 L CB 1.358 43.434 42.059 0.028 0.000 1.231 209 L HN 0.352 nan 8.230 nan 0.000 0.423 210 V N 4.081 123.944 119.914 -0.086 0.000 2.483 210 V HA 0.308 4.428 4.120 0.000 0.000 0.297 210 V C -0.021 176.004 176.094 -0.116 0.000 1.027 210 V CA -0.678 61.515 62.300 -0.177 0.000 0.855 210 V CB 2.316 33.974 31.823 -0.275 0.000 0.995 210 V HN 0.395 nan 8.190 nan 0.000 0.424 211 V N 4.197 124.029 119.914 -0.138 0.000 2.555 211 V HA 0.247 4.367 4.120 0.000 0.000 0.286 211 V C 0.477 176.385 176.094 -0.309 0.000 1.044 211 V CA 0.136 62.336 62.300 -0.167 0.000 1.026 211 V CB 0.976 32.720 31.823 -0.131 0.000 0.981 211 V HN 1.153 nan 8.190 nan 0.000 0.480 212 D N 4.487 124.651 120.400 -0.394 0.000 3.278 212 D HA -0.123 4.517 4.640 0.000 0.000 0.233 212 D C -2.307 173.855 176.300 -0.231 0.000 1.149 212 D CA -0.057 53.661 54.000 -0.469 0.000 0.957 212 D CB 0.048 40.224 40.800 -1.041 0.000 0.913 212 D HN 0.408 nan 8.370 nan 0.000 0.409 213 P HA 0.144 nan 4.420 nan 0.000 0.276 213 P C 0.125 177.416 177.300 -0.015 0.000 1.230 213 P CA -0.258 62.821 63.100 -0.037 0.000 0.776 213 P CB 0.809 32.515 31.700 0.010 0.000 0.888 214 D N 2.976 123.383 120.400 0.012 0.000 2.376 214 D HA -0.026 4.614 4.640 0.000 0.000 0.268 214 D C 1.335 177.669 176.300 0.056 0.000 1.252 214 D CA -0.459 53.557 54.000 0.027 0.000 1.041 214 D CB -0.102 40.716 40.800 0.030 0.000 1.109 214 D HN 0.075 nan 8.370 nan 0.000 0.552 215 L N 0.120 121.383 121.223 0.067 0.000 2.012 215 L HA -0.162 4.178 4.340 0.000 0.000 0.210 215 L C 1.719 178.627 176.870 0.064 0.000 1.073 215 L CA 2.011 56.904 54.840 0.087 0.000 0.748 215 L CB -0.978 41.132 42.059 0.086 0.000 0.891 215 L HN 0.334 nan 8.230 nan 0.000 0.431 216 D N -0.559 119.870 120.400 0.049 0.000 2.097 216 D HA -0.180 4.460 4.640 0.000 0.000 0.195 216 D C 2.166 178.494 176.300 0.046 0.000 0.989 216 D CA 1.351 55.371 54.000 0.034 0.000 0.827 216 D CB 0.012 40.825 40.800 0.021 0.000 0.966 216 D HN 0.457 nan 8.370 nan 0.000 0.456 217 E N 0.368 120.612 120.200 0.074 0.000 2.153 217 E HA -0.139 4.211 4.350 0.000 0.000 0.194 217 E C 1.904 178.560 176.600 0.094 0.000 0.988 217 E CA 0.650 57.119 56.400 0.115 0.000 0.811 217 E CB 0.028 29.827 29.700 0.164 0.000 0.746 217 E HN 0.360 nan 8.360 nan 0.000 0.466 218 E N 0.043 120.288 120.200 0.076 0.000 2.208 218 E HA -0.110 4.240 4.350 0.000 0.000 0.193 218 E C 1.869 178.503 176.600 0.057 0.000 0.988 218 E CA 1.105 57.548 56.400 0.071 0.000 0.828 218 E CB 0.149 29.902 29.700 0.088 0.000 0.763 218 E HN 0.196 nan 8.360 nan 0.000 0.478 219 S N 0.215 115.942 115.700 0.045 0.000 2.558 219 S HA -0.012 4.458 4.470 0.000 0.000 0.217 219 S C 1.787 176.401 174.600 0.022 0.000 0.975 219 S CA 0.130 58.346 58.200 0.025 0.000 0.912 219 S CB -0.329 62.878 63.200 0.012 0.000 0.776 219 S HN 0.393 nan 8.310 nan 0.000 0.526 220 I N -1.073 119.516 120.570 0.032 0.000 4.082 220 I HA 0.406 4.576 4.170 0.000 0.000 0.337 220 I C 0.657 176.805 176.117 0.052 0.000 1.352 220 I CA -0.824 60.493 61.300 0.028 0.000 1.097 220 I CB -0.043 37.960 38.000 0.004 0.000 1.048 220 I HN 0.215 nan 8.210 nan 0.000 0.393 221 M N 0.462 120.102 119.600 0.067 0.000 2.240 221 M HA 0.307 4.787 4.480 0.000 0.000 0.333 221 M C -0.030 176.304 176.300 0.057 0.000 1.110 221 M CA 0.270 55.619 55.300 0.081 0.000 1.173 221 M CB 0.836 33.484 32.600 0.080 0.000 1.458 221 M HN -0.101 nan 8.290 nan 0.000 0.458 222 D N 1.856 122.290 120.400 0.058 0.000 2.085 222 D HA 0.230 4.870 4.640 0.000 0.000 0.199 222 D C 0.373 176.692 176.300 0.032 0.000 0.981 222 D CA 1.584 55.607 54.000 0.039 0.000 0.834 222 D CB 0.103 40.926 40.800 0.037 0.000 0.992 222 D HN 0.744 nan 8.370 nan 0.000 0.457 223 A N -0.466 122.375 122.820 0.034 0.000 2.610 223 A HA 0.559 4.879 4.320 0.000 0.000 0.291 223 A C -1.259 176.342 177.584 0.028 0.000 1.086 223 A CA -0.809 51.242 52.037 0.024 0.000 0.677 223 A CB 1.696 20.704 19.000 0.014 0.000 1.278 223 A HN 0.062 nan 8.150 nan 0.000 0.414 224 K N 0.473 120.883 120.400 0.017 0.000 2.328 224 K HA 0.865 5.185 4.320 0.000 0.000 0.246 224 K C -1.370 175.219 176.600 -0.020 0.000 0.955 224 K CA -0.587 55.709 56.287 0.015 0.000 0.817 224 K CB 2.258 34.770 32.500 0.020 0.000 1.208 224 K HN 0.742 nan 8.250 nan 0.000 0.432 225 I N 1.183 121.737 120.570 -0.027 0.000 2.545 225 I HA 0.312 4.482 4.170 0.000 0.000 0.292 225 I C -1.493 174.503 176.117 -0.200 0.000 1.040 225 I CA -0.472 60.738 61.300 -0.150 0.000 1.068 225 I CB 2.310 40.209 38.000 -0.168 0.000 1.251 225 I HN 0.813 nan 8.210 nan 0.000 0.424 226 S N 6.785 122.285 115.700 -0.334 0.000 2.478 226 S HA 0.618 5.088 4.470 0.000 0.000 0.312 226 S C -0.969 173.398 174.600 -0.388 0.000 1.094 226 S CA -0.383 57.700 58.200 -0.195 0.000 1.081 226 S CB 1.043 64.191 63.200 -0.087 0.000 1.007 226 S HN 0.384 nan 8.310 nan 0.000 0.475 227 F N 1.275 121.216 119.950 -0.015 0.000 2.458 227 F HA 0.503 5.030 4.527 -0.000 0.000 0.336 227 F C 0.752 176.425 175.800 -0.212 0.000 1.114 227 F CA -0.559 57.344 58.000 -0.161 0.000 0.987 227 F CB 1.736 40.639 39.000 -0.161 0.000 1.130 227 F HN 0.367 nan 8.300 nan 0.000 0.458 228 S N 2.592 118.193 115.700 -0.166 0.000 2.475 228 S HA 0.623 5.094 4.470 0.000 0.000 0.298 228 S C -1.358 173.061 174.600 -0.301 0.000 1.119 228 S CA -0.559 57.570 58.200 -0.119 0.000 1.085 228 S CB 0.614 63.779 63.200 -0.057 0.000 1.028 228 S HN 0.441 nan 8.310 nan 0.000 0.489 229 Y N 0.737 121.067 120.300 0.051 0.000 2.477 229 Y HA 0.402 4.952 4.550 0.000 0.000 0.347 229 Y C 0.915 176.789 175.900 -0.044 0.000 0.981 229 Y CA -0.978 57.125 58.100 0.005 0.000 1.033 229 Y CB 1.694 40.151 38.460 -0.005 0.000 1.245 229 Y HN 0.643 nan 8.280 nan 0.000 0.455 230 T N -1.093 113.496 114.554 0.059 0.000 2.874 230 T HA 0.248 4.598 4.350 0.000 0.000 0.281 230 T C -2.193 172.425 174.700 -0.137 0.000 0.994 230 T CA -2.134 59.870 62.100 -0.161 0.000 1.015 230 T CB 1.485 70.088 68.868 -0.442 0.000 1.028 230 T HN 0.308 nan 8.240 nan 0.000 0.523 231 P HA -0.069 nan 4.420 nan 0.000 0.221 231 P C 1.009 178.237 177.300 -0.119 0.000 1.145 231 P CA 0.831 63.855 63.100 -0.127 0.000 0.795 231 P CB -0.083 31.557 31.700 -0.099 0.000 0.775 232 D N -0.816 119.489 120.400 -0.158 0.000 2.378 232 D HA -0.058 4.582 4.640 0.000 0.000 0.227 232 D C 0.387 176.652 176.300 -0.058 0.000 1.012 232 D CA 0.241 54.181 54.000 -0.101 0.000 0.905 232 D CB -0.320 40.419 40.800 -0.103 0.000 0.895 232 D HN -0.026 nan 8.370 nan 0.000 0.532 233 L N -0.116 121.083 121.223 -0.040 0.000 3.608 233 L HA -0.204 4.136 4.340 0.000 0.000 0.422 233 L C 0.041 176.985 176.870 0.123 0.000 1.260 233 L CA 0.473 55.327 54.840 0.023 0.000 0.889 233 L CB -2.195 39.813 42.059 -0.087 0.000 1.821 233 L HN 0.158 nan 8.230 nan 0.000 0.884 234 K N 0.268 120.730 120.400 0.103 0.000 2.183 234 K HA 0.572 4.892 4.320 0.000 0.000 0.274 234 K C 0.423 177.083 176.600 0.100 0.000 1.009 234 K CA -0.756 55.579 56.287 0.081 0.000 0.888 234 K CB 0.706 33.212 32.500 0.011 0.000 1.078 234 K HN 0.233 nan 8.250 nan 0.000 0.459 235 I N 4.267 124.863 120.570 0.043 0.000 2.598 235 I HA -0.061 4.109 4.170 0.000 0.000 0.284 235 I C 0.731 176.801 176.117 -0.077 0.000 1.140 235 I CA -0.029 61.194 61.300 -0.129 0.000 1.420 235 I CB 0.991 38.947 38.000 -0.073 0.000 1.387 235 I HN 0.464 nan 8.210 nan 0.000 0.553 236 V N 4.909 124.755 119.914 -0.114 0.000 3.451 236 V HA 0.418 4.538 4.120 0.000 0.000 0.288 236 V C 0.491 176.555 176.094 -0.050 0.000 1.502 236 V CA 0.397 62.668 62.300 -0.049 0.000 1.026 236 V CB 0.918 32.731 31.823 -0.016 0.000 0.840 236 V HN 0.949 nan 8.190 nan 0.000 0.437 237 G N 0.414 109.162 108.800 -0.087 0.000 2.658 237 G HA2 0.553 4.513 3.960 0.000 0.000 0.301 237 G HA3 0.553 4.513 3.960 0.000 0.000 0.301 237 G C -1.573 173.247 174.900 -0.133 0.000 1.481 237 G CA -0.437 44.613 45.100 -0.084 0.000 0.931 237 G HN 0.026 nan 8.290 nan 0.000 0.573 238 I N 0.681 121.159 120.570 -0.152 0.000 2.545 238 I HA 0.549 4.719 4.170 0.000 0.000 0.292 238 I C -0.557 175.420 176.117 -0.232 0.000 1.040 238 I CA -0.921 60.209 61.300 -0.284 0.000 1.068 238 I CB 2.573 40.392 38.000 -0.301 0.000 1.251 238 I HN 0.425 nan 8.210 nan 0.000 0.424 239 Q N 5.844 125.480 119.800 -0.272 0.000 2.337 239 Q HA 0.279 4.619 4.340 0.000 0.000 0.260 239 Q C -1.005 174.886 176.000 -0.182 0.000 0.982 239 Q CA -0.595 55.103 55.803 -0.175 0.000 0.734 239 Q CB 1.509 30.179 28.738 -0.113 0.000 1.272 239 Q HN 0.455 nan 8.270 nan 0.000 0.461 240 K N 1.908 122.219 120.400 -0.149 0.000 2.326 240 K HA 0.488 4.808 4.320 0.000 0.000 0.275 240 K C -1.028 175.534 176.600 -0.064 0.000 1.018 240 K CA 0.113 56.337 56.287 -0.106 0.000 0.962 240 K CB 0.780 33.233 32.500 -0.078 0.000 0.953 240 K HN 0.613 nan 8.250 nan 0.000 0.475 241 S N 2.030 117.704 115.700 -0.043 0.000 2.543 241 S HA 0.699 5.169 4.470 0.000 0.000 0.271 241 S C -1.103 173.494 174.600 -0.005 0.000 1.148 241 S CA 0.272 58.459 58.200 -0.021 0.000 0.914 241 S CB 1.410 64.599 63.200 -0.018 0.000 1.096 241 S HN 1.086 nan 8.310 nan 0.000 0.471 242 G N 3.122 111.923 108.800 0.002 0.000 2.428 242 G HA2 0.032 3.992 3.960 0.000 0.000 0.681 242 G HA3 0.032 3.992 3.960 0.000 0.000 0.681 242 G C -0.464 174.440 174.900 0.006 0.000 1.340 242 G CA -0.462 44.643 45.100 0.009 0.000 0.915 242 G HN 0.742 nan 8.290 nan 0.000 0.645 243 K N -0.028 120.376 120.400 0.007 0.000 2.487 243 K HA 0.285 4.605 4.320 0.000 0.000 0.192 243 K C 1.502 178.106 176.600 0.006 0.000 1.027 243 K CA 0.677 56.967 56.287 0.005 0.000 1.054 243 K CB 0.552 33.054 32.500 0.004 0.000 0.824 243 K HN 0.750 nan 8.250 nan 0.000 0.510 244 G N 0.348 109.153 108.800 0.009 0.000 2.938 244 G HA2 0.390 4.350 3.960 0.000 0.000 0.258 244 G HA3 0.390 4.350 3.960 0.000 0.000 0.258 244 G C -0.696 174.209 174.900 0.008 0.000 1.356 244 G CA -0.582 44.524 45.100 0.010 0.000 1.052 244 G HN 0.150 nan 8.290 nan 0.000 0.550 245 S N -1.767 113.938 115.700 0.009 0.000 2.677 245 S HA 0.824 5.294 4.470 0.000 0.000 0.304 245 S C -0.554 174.053 174.600 0.012 0.000 1.108 245 S CA -0.720 57.485 58.200 0.008 0.000 0.944 245 S CB 2.046 65.249 63.200 0.006 0.000 1.127 245 S HN 0.634 nan 8.310 nan 0.000 0.511 246 M N 2.086 121.694 119.600 0.013 0.000 2.484 246 M HA 0.448 4.928 4.480 0.000 0.000 0.289 246 M C -0.338 175.972 176.300 0.017 0.000 1.206 246 M CA -0.437 54.874 55.300 0.018 0.000 0.892 246 M CB 2.458 35.073 32.600 0.025 0.000 1.712 246 M HN 1.076 nan 8.290 nan 0.000 0.462 247 S N 2.493 118.202 115.700 0.016 0.000 2.655 247 S HA 0.391 4.861 4.470 0.000 0.000 0.265 247 S C 0.845 175.457 174.600 0.020 0.000 1.240 247 S CA -0.656 57.552 58.200 0.013 0.000 0.986 247 S CB 0.768 63.971 63.200 0.005 0.000 0.985 247 S HN 0.806 nan 8.310 nan 0.000 0.562 248 L N 0.612 121.845 121.223 0.017 0.000 2.027 248 L HA -0.111 4.229 4.340 0.000 0.000 0.206 248 L C 3.086 179.972 176.870 0.027 0.000 1.074 248 L CA 1.526 56.380 54.840 0.023 0.000 0.745 248 L CB -0.614 41.456 42.059 0.017 0.000 0.898 248 L HN 0.771 nan 8.230 nan 0.000 0.433 249 Q N -0.416 119.395 119.800 0.018 0.000 2.226 249 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 249 Q C 1.772 177.785 176.000 0.023 0.000 0.975 249 Q CA 1.405 57.217 55.803 0.015 0.000 0.866 249 Q CB 0.029 28.770 28.738 0.005 0.000 0.915 249 Q HN 0.432 nan 8.270 nan 0.000 0.440 250 D N 0.194 120.610 120.400 0.027 0.000 2.084 250 D HA -0.152 4.488 4.640 0.000 0.000 0.194 250 D C 1.749 178.091 176.300 0.070 0.000 0.990 250 D CA 1.058 55.081 54.000 0.038 0.000 0.826 250 D CB -0.121 40.699 40.800 0.034 0.000 0.971 250 D HN 0.269 nan 8.370 nan 0.000 0.453 251 I N 0.980 121.603 120.570 0.088 0.000 2.286 251 I HA -0.237 3.933 4.170 0.000 0.000 0.248 251 I C 2.215 178.420 176.117 0.146 0.000 1.115 251 I CA 0.943 62.337 61.300 0.156 0.000 1.392 251 I CB -0.164 37.917 38.000 0.136 0.000 1.065 251 I HN -0.023 nan 8.210 nan 0.000 0.418 252 D N 0.873 121.319 120.400 0.077 0.000 2.088 252 D HA -0.239 4.401 4.640 0.000 0.000 0.191 252 D C 2.150 178.452 176.300 0.004 0.000 0.992 252 D CA 1.768 55.789 54.000 0.036 0.000 0.831 252 D CB -0.125 40.689 40.800 0.023 0.000 0.973 252 D HN 0.348 nan 8.370 nan 0.000 0.447 253 Q N -0.098 119.708 119.800 0.009 0.000 2.096 253 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 253 Q C 2.277 178.268 176.000 -0.016 0.000 0.982 253 Q CA 1.581 57.380 55.803 -0.007 0.000 0.850 253 Q CB -0.214 28.526 28.738 0.004 0.000 0.901 253 Q HN 0.339 nan 8.270 nan 0.000 0.422 254 A N 1.463 124.300 122.820 0.029 0.000 1.892 254 A HA -0.305 4.015 4.320 0.000 0.000 0.218 254 A C 1.927 179.444 177.584 -0.111 0.000 1.188 254 A CA 2.062 54.135 52.037 0.061 0.000 0.631 254 A CB -0.665 18.472 19.000 0.230 0.000 0.822 254 A HN 0.511 nan 8.150 nan 0.000 0.447 255 E N 0.462 120.476 120.200 -0.310 0.000 2.106 255 E HA -0.179 4.171 4.350 0.000 0.000 0.192 255 E C 1.579 177.964 176.600 -0.358 0.000 0.984 255 E CA 1.683 57.616 56.400 -0.778 0.000 0.806 255 E CB -0.428 28.813 29.700 -0.765 0.000 0.750 255 E HN 0.532 nan 8.360 nan 0.000 0.458 256 N N 0.278 118.864 118.700 -0.191 0.000 2.043 256 N HA -0.129 4.611 4.740 0.000 0.000 0.193 256 N C 1.782 177.218 175.510 -0.124 0.000 1.037 256 N CA 2.315 55.287 53.050 -0.129 0.000 0.851 256 N CB -0.976 37.462 38.487 -0.080 0.000 1.027 256 N HN 0.368 nan 8.380 nan 0.000 0.422 257 T N 1.182 115.679 114.554 -0.095 0.000 2.684 257 T HA -0.101 4.249 4.350 0.000 0.000 0.267 257 T C 2.037 176.700 174.700 -0.061 0.000 1.036 257 T CA 1.616 63.679 62.100 -0.062 0.000 1.148 257 T CB -0.591 68.260 68.868 -0.029 0.000 0.863 257 T HN 0.344 nan 8.240 nan 0.000 0.436 258 A N 1.585 124.362 122.820 -0.071 0.000 1.948 258 A HA -0.171 4.149 4.320 0.000 0.000 0.220 258 A C 2.351 179.878 177.584 -0.095 0.000 1.177 258 A CA 2.049 54.096 52.037 0.016 0.000 0.636 258 A CB -0.640 18.378 19.000 0.030 0.000 0.815 258 A HN 0.460 nan 8.150 nan 0.000 0.449 259 R N 0.011 120.348 120.500 -0.271 0.000 2.075 259 R HA -0.087 4.253 4.340 0.000 0.000 0.226 259 R C 2.397 178.467 176.300 -0.384 0.000 1.114 259 R CA 1.693 57.433 56.100 -0.600 0.000 0.972 259 R CB -0.260 29.768 30.300 -0.454 0.000 0.869 259 R HN 0.627 nan 8.270 nan 0.000 0.437 260 S N -1.084 114.487 115.700 -0.215 0.000 2.481 260 S HA -0.045 4.425 4.470 0.000 0.000 0.231 260 S C 1.560 176.095 174.600 -0.108 0.000 0.996 260 S CA 1.227 59.339 58.200 -0.147 0.000 0.942 260 S CB 0.034 63.174 63.200 -0.100 0.000 0.768 260 S HN 0.297 nan 8.310 nan 0.000 0.520 261 T N 2.496 117.001 114.554 -0.083 0.000 2.851 261 T HA 0.222 4.572 4.350 0.000 0.000 0.262 261 T C 2.273 176.936 174.700 -0.062 0.000 1.043 261 T CA 1.020 63.115 62.100 -0.008 0.000 1.140 261 T CB -0.755 68.179 68.868 0.110 0.000 0.872 261 T HN 0.591 nan 8.240 nan 0.000 0.446 262 A N 1.530 124.266 122.820 -0.140 0.000 1.958 262 A HA -0.130 4.190 4.320 0.000 0.000 0.221 262 A C 2.549 180.036 177.584 -0.162 0.000 1.178 262 A CA 1.802 53.733 52.037 -0.177 0.000 0.642 262 A CB -1.209 17.546 19.000 -0.410 0.000 0.816 262 A HN 0.381 nan 8.150 nan 0.000 0.453 263 V N -0.053 119.759 119.914 -0.171 0.000 2.295 263 V HA -0.311 3.809 4.120 0.000 0.000 0.246 263 V C 2.382 178.416 176.094 -0.100 0.000 1.049 263 V CA 2.426 64.648 62.300 -0.130 0.000 1.024 263 V CB -0.893 30.857 31.823 -0.121 0.000 0.648 263 V HN 0.568 nan 8.190 nan 0.000 0.447 264 K N -0.033 120.314 120.400 -0.089 0.000 2.032 264 K HA -0.181 4.140 4.320 0.000 0.000 0.209 264 K C 2.140 178.682 176.600 -0.097 0.000 1.048 264 K CA 1.604 57.847 56.287 -0.073 0.000 0.927 264 K CB -0.467 32.005 32.500 -0.046 0.000 0.712 264 K HN 0.253 nan 8.250 nan 0.000 0.441 265 L N 1.253 122.391 121.223 -0.143 0.000 2.093 265 L HA -0.092 4.248 4.340 0.000 0.000 0.208 265 L C 1.921 178.706 176.870 -0.142 0.000 1.085 265 L CA 1.339 56.051 54.840 -0.212 0.000 0.755 265 L CB -0.223 41.609 42.059 -0.378 0.000 0.904 265 L HN 0.143 nan 8.230 nan 0.000 0.435 266 L N -0.760 120.397 121.223 -0.111 0.000 2.046 266 L HA -0.241 4.099 4.340 0.000 0.000 0.208 266 L C 2.535 179.360 176.870 -0.075 0.000 1.077 266 L CA 1.644 56.435 54.840 -0.082 0.000 0.747 266 L CB -0.357 41.658 42.059 -0.073 0.000 0.896 266 L HN 0.363 nan 8.230 nan 0.000 0.432 267 E N -0.144 120.012 120.200 -0.075 0.000 2.110 267 E HA -0.264 4.086 4.350 0.000 0.000 0.193 267 E C 2.099 178.660 176.600 -0.066 0.000 0.988 267 E CA 1.207 57.567 56.400 -0.067 0.000 0.804 267 E CB 0.105 29.767 29.700 -0.064 0.000 0.745 267 E HN 0.383 nan 8.360 nan 0.000 0.458 268 E N -0.249 119.916 120.200 -0.058 0.000 2.072 268 E HA -0.160 4.190 4.350 0.000 0.000 0.190 268 E C 2.111 178.738 176.600 0.044 0.000 0.982 268 E CA 0.691 57.073 56.400 -0.030 0.000 0.803 268 E CB -0.024 29.669 29.700 -0.011 0.000 0.755 268 E HN 0.233 nan 8.360 nan 0.000 0.453 269 L N 1.748 122.982 121.223 0.018 0.000 2.042 269 L HA -0.206 4.134 4.340 0.000 0.000 0.210 269 L C 1.954 178.817 176.870 -0.011 0.000 1.076 269 L CA 1.913 56.768 54.840 0.025 0.000 0.749 269 L CB -0.253 41.777 42.059 -0.047 0.000 0.893 269 L HN -0.064 nan 8.230 nan 0.000 0.432 270 K N -0.534 119.826 120.400 -0.066 0.000 2.057 270 K HA -0.188 4.132 4.320 0.000 0.000 0.207 270 K C 2.140 178.688 176.600 -0.088 0.000 1.049 270 K CA 1.686 57.912 56.287 -0.103 0.000 0.931 270 K CB -0.142 32.300 32.500 -0.097 0.000 0.714 270 K HN 0.336 nan 8.250 nan 0.000 0.440 271 K N -0.165 120.177 120.400 -0.096 0.000 2.063 271 K HA -0.186 4.134 4.320 0.000 0.000 0.208 271 K C 1.997 178.499 176.600 -0.164 0.000 1.048 271 K CA 1.702 57.901 56.287 -0.147 0.000 0.928 271 K CB -0.215 32.162 32.500 -0.206 0.000 0.713 271 K HN 0.305 nan 8.250 nan 0.000 0.442 272 H N 0.274 119.307 119.070 -0.062 0.000 2.387 272 H HA -0.038 4.518 4.556 0.000 0.000 0.299 272 H C 1.835 177.131 175.328 -0.053 0.000 1.090 272 H CA 1.244 57.262 56.048 -0.050 0.000 1.332 272 H CB 0.074 29.806 29.762 -0.050 0.000 1.386 272 H HN 0.051 nan 8.280 nan 0.000 0.516 273 L N -1.068 120.172 121.223 0.030 0.000 2.418 273 L HA 0.130 4.470 4.340 0.000 0.000 0.218 273 L C 0.895 177.747 176.870 -0.030 0.000 1.125 273 L CA 0.521 55.345 54.840 -0.027 0.000 0.835 273 L CB 0.051 42.015 42.059 -0.158 0.000 0.953 273 L HN 0.515 nan 8.230 nan 0.000 0.454 274 G N 1.342 110.117 108.800 -0.042 0.000 2.520 274 G HA2 -0.194 3.766 3.960 0.000 0.000 0.264 274 G HA3 -0.194 3.766 3.960 0.000 0.000 0.264 274 G C 0.199 175.070 174.900 -0.048 0.000 1.140 274 G CA -0.147 44.932 45.100 -0.036 0.000 1.012 274 G HN 0.299 nan 8.290 nan 0.000 0.511 275 I N 0.000 120.527 120.570 -0.071 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.251 61.300 -0.081 0.000 1.566 275 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494