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 3c61_1_B DATA FIRST_RESID 0 DATA SEQUENCE TMSLQVDLLN NTFANPFMNA AGVMCSTTED LVAMTESASG SLVSKSCTPA DATA SEQUENCE LREGNPTPRY RALPLGSINS MGLPNNGFDF YLAYAAEQHD YGRKPLFLSM DATA SEQUENCE SGLSVRENVE MCKRLAAVAT EKGVILELNL SCPNVPGKPQ VAYDFDAMRQ DATA SEQUENCE CLTAVSEVYP HSFGVKMPPY FDFAHFDAAA EILNEFPQVQ FITCINSIGN DATA SEQUENCE GLVIDAETES VVIKPKQGFG GLGGRYVLPT ALANVNAFYR RCPGKLIFGC DATA SEQUENCE GGVYTGEDAF LHVLAGASMV QVGTALHEEG PAIFERLTAE LLDVMAKKGY DATA SEQUENCE QTLDEFRGKV RTLD 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.737 174.700 0.061 0.000 1.109 0 T CA 0.000 62.127 62.100 0.046 0.000 1.349 0 T CB 0.000 68.893 68.868 0.041 0.000 0.612 1 M N 1.911 121.552 119.600 0.068 0.000 2.619 1 M HA 0.772 5.251 4.480 -0.002 0.000 0.297 1 M C -0.674 175.678 176.300 0.086 0.000 1.229 1 M CA -0.919 54.435 55.300 0.090 0.000 0.860 1 M CB 2.580 35.239 32.600 0.099 0.000 1.741 1 M HN 0.823 nan 8.290 nan 0.000 0.462 2 S N 0.971 116.729 115.700 0.097 0.000 2.572 2 S HA 0.539 5.007 4.470 -0.002 0.000 0.274 2 S C -0.252 174.402 174.600 0.090 0.000 1.150 2 S CA -0.675 57.575 58.200 0.084 0.000 0.944 2 S CB 1.172 64.411 63.200 0.066 0.000 1.071 2 S HN 0.794 nan 8.310 nan 0.000 0.479 3 L N 3.182 124.458 121.223 0.088 0.000 2.612 3 L HA 0.281 4.620 4.340 -0.002 0.000 0.230 3 L C 1.368 178.260 176.870 0.036 0.000 1.140 3 L CA 0.077 54.961 54.840 0.073 0.000 0.896 3 L CB -0.202 41.922 42.059 0.110 0.000 1.065 3 L HN 0.694 nan 8.230 nan 0.000 0.447 4 Q N 1.311 121.138 119.800 0.046 0.000 2.361 4 Q HA 0.194 4.532 4.340 -0.002 0.000 0.276 4 Q C -1.059 174.958 176.000 0.028 0.000 1.022 4 Q CA 0.223 56.056 55.803 0.050 0.000 0.898 4 Q CB 1.114 29.883 28.738 0.052 0.000 1.246 4 Q HN 0.009 nan 8.270 nan 0.000 0.410 5 V N 4.240 124.194 119.914 0.067 0.000 2.638 5 V HA 0.338 4.456 4.120 -0.002 0.000 0.306 5 V C -1.006 175.199 176.094 0.185 0.000 1.052 5 V CA -0.794 61.535 62.300 0.049 0.000 0.885 5 V CB 2.174 33.948 31.823 -0.082 0.000 0.999 5 V HN 0.850 nan 8.190 nan 0.000 0.424 6 D N 5.297 125.777 120.400 0.134 0.000 2.481 6 D HA 0.693 5.331 4.640 -0.002 0.000 0.246 6 D C -0.999 175.403 176.300 0.171 0.000 1.109 6 D CA -0.125 53.974 54.000 0.166 0.000 0.845 6 D CB 2.541 43.394 40.800 0.089 0.000 1.160 6 D HN 0.445 nan 8.370 nan 0.000 0.534 7 L N -1.468 119.918 121.223 0.272 0.000 2.622 7 L HA 0.466 4.805 4.340 -0.002 0.000 0.258 7 L C -0.079 176.968 176.870 0.295 0.000 0.996 7 L CA -1.043 53.941 54.840 0.240 0.000 0.858 7 L CB 1.133 43.312 42.059 0.200 0.000 1.449 7 L HN 0.335 nan 8.230 nan 0.000 0.411 8 L N 0.582 121.939 121.223 0.223 0.000 3.737 8 L HA -0.320 4.019 4.340 -0.002 0.000 0.418 8 L C 0.406 177.358 176.870 0.136 0.000 1.216 8 L CA 1.021 55.984 54.840 0.206 0.000 0.915 8 L CB -2.031 40.195 42.059 0.278 0.000 1.834 8 L HN 1.063 nan 8.230 nan 0.000 0.943 9 N N -1.094 117.666 118.700 0.100 0.000 2.741 9 N HA -0.185 4.554 4.740 -0.002 0.000 0.250 9 N C -0.053 175.454 175.510 -0.005 0.000 1.115 9 N CA 1.121 54.197 53.050 0.043 0.000 0.724 9 N CB -0.568 37.938 38.487 0.031 0.000 1.090 9 N HN 0.647 nan 8.380 nan 0.000 0.558 10 N N -0.725 117.971 118.700 -0.006 0.000 2.321 10 N HA 0.416 5.155 4.740 -0.002 0.000 0.290 10 N C -0.982 174.424 175.510 -0.172 0.000 1.212 10 N CA -0.303 52.639 53.050 -0.180 0.000 0.767 10 N CB 1.794 40.035 38.487 -0.410 0.000 1.494 10 N HN -0.123 nan 8.380 nan 0.000 0.479 11 T N 1.295 115.676 114.554 -0.288 0.000 2.797 11 T HA 0.567 4.916 4.350 -0.002 0.000 0.279 11 T C -0.800 173.693 174.700 -0.345 0.000 0.991 11 T CA -0.268 61.738 62.100 -0.157 0.000 0.979 11 T CB 0.317 69.141 68.868 -0.073 0.000 0.943 11 T HN 0.192 nan 8.240 nan 0.000 0.444 12 F N 0.863 120.808 119.950 -0.008 0.000 2.495 12 F HA 0.569 5.095 4.527 -0.002 0.000 0.327 12 F C 1.176 176.966 175.800 -0.016 0.000 1.103 12 F CA -1.212 56.779 58.000 -0.015 0.000 0.949 12 F CB 1.415 40.390 39.000 -0.041 0.000 1.142 12 F HN 0.677 nan 8.300 nan 0.000 0.457 13 A N 2.721 125.629 122.820 0.146 0.000 1.969 13 A HA -0.015 4.303 4.320 -0.002 0.000 0.218 13 A C 0.387 178.034 177.584 0.105 0.000 1.169 13 A CA 1.794 53.889 52.037 0.097 0.000 0.635 13 A CB -0.802 18.243 19.000 0.074 0.000 0.810 13 A HN 0.897 nan 8.150 nan 0.000 0.445 14 N N -3.776 114.992 118.700 0.113 0.000 3.020 14 N HA 0.386 5.124 4.740 -0.002 0.000 0.248 14 N C -2.922 172.551 175.510 -0.062 0.000 1.480 14 N CA -1.235 51.856 53.050 0.068 0.000 0.874 14 N CB 0.867 39.467 38.487 0.189 0.000 1.433 14 N HN -0.207 nan 8.380 nan 0.000 0.530 15 P HA 0.135 nan 4.420 nan 0.000 0.241 15 P C -0.679 176.300 177.300 -0.534 0.000 1.191 15 P CA 0.447 63.244 63.100 -0.505 0.000 0.771 15 P CB -0.054 31.274 31.700 -0.620 0.000 0.929 16 F N 2.190 122.073 119.950 -0.112 0.000 2.399 16 F HA 0.391 4.916 4.527 -0.002 0.000 0.342 16 F C 1.300 176.975 175.800 -0.209 0.000 1.106 16 F CA -0.172 57.790 58.000 -0.063 0.000 1.196 16 F CB 0.419 39.522 39.000 0.173 0.000 1.163 16 F HN -0.140 nan 8.300 nan 0.000 0.547 17 M N 1.457 121.088 119.600 0.052 0.000 2.880 17 M HA 0.449 4.928 4.480 -0.002 0.000 0.269 17 M C -1.366 175.019 176.300 0.142 0.000 1.248 17 M CA -1.246 53.995 55.300 -0.098 0.000 0.821 17 M CB 2.065 34.579 32.600 -0.144 0.000 1.650 17 M HN 0.504 nan 8.290 nan 0.000 0.479 18 N N 1.190 119.969 118.700 0.131 0.000 2.444 18 N HA 0.471 5.209 4.740 -0.002 0.000 0.255 18 N C -0.693 174.864 175.510 0.079 0.000 1.255 18 N CA -0.190 52.977 53.050 0.195 0.000 0.933 18 N CB 0.950 39.533 38.487 0.161 0.000 1.143 18 N HN 0.831 nan 8.380 nan 0.000 0.453 19 A N 0.110 122.972 122.820 0.070 0.000 2.340 19 A HA 0.532 4.850 4.320 -0.002 0.000 0.268 19 A C 1.316 178.922 177.584 0.037 0.000 1.100 19 A CA -0.119 51.942 52.037 0.039 0.000 0.803 19 A CB 0.092 19.116 19.000 0.040 0.000 1.043 19 A HN 0.914 nan 8.150 nan 0.000 0.488 20 A N 1.761 124.596 122.820 0.025 0.000 2.131 20 A HA 0.076 4.395 4.320 -0.002 0.000 0.220 20 A C 1.828 179.413 177.584 0.002 0.000 1.158 20 A CA 1.962 54.005 52.037 0.010 0.000 0.665 20 A CB -0.662 18.342 19.000 0.006 0.000 0.795 20 A HN 1.390 nan 8.150 nan 0.000 0.460 21 G N -1.570 107.242 108.800 0.021 0.000 3.042 21 G HA2 0.371 4.330 3.960 -0.002 0.000 0.212 21 G HA3 0.371 4.330 3.960 -0.002 0.000 0.212 21 G C 0.122 175.045 174.900 0.038 0.000 1.166 21 G CA 0.521 45.637 45.100 0.027 0.000 0.767 21 G HN 0.257 nan 8.290 nan 0.000 0.546 22 V N 0.629 120.569 119.914 0.044 0.000 2.487 22 V HA 0.444 4.562 4.120 -0.002 0.000 0.298 22 V C 0.354 176.465 176.094 0.029 0.000 1.028 22 V CA -0.715 61.617 62.300 0.054 0.000 0.860 22 V CB 1.480 33.351 31.823 0.080 0.000 0.991 22 V HN 0.321 nan 8.190 nan 0.000 0.427 23 M N 5.022 124.616 119.600 -0.010 0.000 2.297 23 M HA -0.193 4.286 4.480 -0.002 0.000 0.200 23 M C 0.288 176.594 176.300 0.011 0.000 0.414 23 M CA 1.364 56.655 55.300 -0.014 0.000 0.449 23 M CB -0.964 31.641 32.600 0.008 0.000 1.436 23 M HN 1.122 nan 8.290 nan 0.000 0.912 24 C N -4.245 115.061 119.300 0.009 0.000 3.823 24 C HA 0.576 5.035 4.460 -0.002 0.000 0.312 24 C C 1.471 176.501 174.990 0.065 0.000 2.628 24 C CA 0.031 59.059 59.018 0.016 0.000 1.581 24 C CB -0.544 27.198 27.740 0.004 0.000 3.295 24 C HN 0.522 nan 8.230 nan 0.000 0.382 25 S N 1.615 117.364 115.700 0.082 0.000 2.468 25 S HA 0.152 4.620 4.470 -0.002 0.000 0.226 25 S C 1.128 175.836 174.600 0.180 0.000 1.051 25 S CA 1.289 59.589 58.200 0.167 0.000 0.943 25 S CB 0.234 63.472 63.200 0.063 0.000 0.810 25 S HN 0.933 nan 8.310 nan 0.000 0.509 26 T N -0.584 114.017 114.554 0.079 0.000 2.936 26 T HA 0.352 4.701 4.350 -0.002 0.000 0.282 26 T C 1.137 175.927 174.700 0.150 0.000 1.003 26 T CA -0.390 61.740 62.100 0.051 0.000 1.005 26 T CB 1.091 69.957 68.868 -0.004 0.000 1.097 26 T HN -0.050 nan 8.240 nan 0.000 0.532 27 T N 0.697 115.394 114.554 0.239 0.000 2.720 27 T HA -0.101 4.248 4.350 -0.002 0.000 0.268 27 T C 1.754 176.485 174.700 0.051 0.000 1.037 27 T CA 1.716 63.899 62.100 0.138 0.000 1.144 27 T CB -0.387 68.583 68.868 0.169 0.000 0.864 27 T HN 0.739 nan 8.240 nan 0.000 0.444 28 E N 0.791 121.021 120.200 0.050 0.000 2.058 28 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 28 E C 2.107 178.716 176.600 0.015 0.000 0.997 28 E CA 1.234 57.651 56.400 0.028 0.000 0.801 28 E CB -0.149 29.561 29.700 0.017 0.000 0.746 28 E HN 0.420 nan 8.360 nan 0.000 0.450 29 D N 0.630 121.034 120.400 0.007 0.000 2.092 29 D HA -0.159 4.480 4.640 -0.002 0.000 0.193 29 D C 2.104 178.399 176.300 -0.010 0.000 0.994 29 D CA 0.964 54.963 54.000 -0.001 0.000 0.828 29 D CB -0.259 40.543 40.800 0.002 0.000 0.963 29 D HN 0.146 nan 8.370 nan 0.000 0.450 30 L N 0.152 121.335 121.223 -0.066 0.000 2.056 30 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 30 L C 2.583 179.456 176.870 0.004 0.000 1.078 30 L CA 0.462 55.209 54.840 -0.155 0.000 0.749 30 L CB -0.299 41.372 42.059 -0.647 0.000 0.901 30 L HN -0.072 nan 8.230 nan 0.000 0.433 31 V N 0.111 120.051 119.914 0.043 0.000 2.343 31 V HA -0.290 3.828 4.120 -0.002 0.000 0.247 31 V C 2.753 178.889 176.094 0.070 0.000 1.051 31 V CA 1.818 64.181 62.300 0.105 0.000 1.036 31 V CB -0.822 31.056 31.823 0.091 0.000 0.654 31 V HN 0.478 nan 8.190 nan 0.000 0.451 32 A N -0.692 122.157 122.820 0.048 0.000 1.902 32 A HA -0.221 4.097 4.320 -0.002 0.000 0.217 32 A C 2.229 179.850 177.584 0.063 0.000 1.181 32 A CA 1.953 54.019 52.037 0.047 0.000 0.623 32 A CB -0.467 18.554 19.000 0.035 0.000 0.818 32 A HN 0.395 nan 8.150 nan 0.000 0.443 33 M N -0.311 119.327 119.600 0.064 0.000 2.117 33 M HA -0.106 4.372 4.480 -0.002 0.000 0.262 33 M C 2.171 178.497 176.300 0.042 0.000 1.065 33 M CA 2.031 57.366 55.300 0.058 0.000 1.114 33 M CB -1.855 30.773 32.600 0.048 0.000 1.361 33 M HN 0.459 nan 8.290 nan 0.000 0.408 34 T N 0.159 114.768 114.554 0.092 0.000 2.777 34 T HA -0.127 4.221 4.350 -0.002 0.000 0.266 34 T C 1.664 176.386 174.700 0.037 0.000 1.040 34 T CA 1.254 63.415 62.100 0.101 0.000 1.141 34 T CB -0.169 68.793 68.868 0.157 0.000 0.868 34 T HN 0.473 nan 8.240 nan 0.000 0.444 35 E N 1.485 121.707 120.200 0.037 0.000 2.274 35 E HA -0.005 4.344 4.350 -0.002 0.000 0.194 35 E C 1.430 178.049 176.600 0.031 0.000 0.996 35 E CA 0.242 56.657 56.400 0.025 0.000 0.840 35 E CB 0.024 29.741 29.700 0.027 0.000 0.772 35 E HN 0.491 nan 8.360 nan 0.000 0.491 36 S N 0.165 115.890 115.700 0.043 0.000 2.606 36 S HA 0.212 4.680 4.470 -0.002 0.000 0.257 36 S C 1.123 175.744 174.600 0.034 0.000 1.327 36 S CA -0.107 58.135 58.200 0.070 0.000 0.984 36 S CB 1.392 64.674 63.200 0.137 0.000 0.941 36 S HN 0.111 nan 8.310 nan 0.000 0.576 37 A N 0.933 123.802 122.820 0.083 0.000 2.235 37 A HA 0.285 4.604 4.320 -0.002 0.000 0.208 37 A C 1.252 178.834 177.584 -0.005 0.000 1.172 37 A CA 0.314 52.392 52.037 0.068 0.000 0.786 37 A CB -1.448 17.623 19.000 0.118 0.000 0.804 37 A HN 1.202 nan 8.150 nan 0.000 0.479 38 S N -1.060 114.484 115.700 -0.261 0.000 2.573 38 S HA 0.327 4.795 4.470 -0.002 0.000 0.277 38 S C 1.330 175.843 174.600 -0.145 0.000 1.346 38 S CA -0.037 57.859 58.200 -0.507 0.000 1.034 38 S CB 1.163 63.676 63.200 -1.146 0.000 0.879 38 S HN 0.537 nan 8.310 nan 0.000 0.528 39 G N 0.801 109.577 108.800 -0.039 0.000 2.422 39 G HA2 0.208 4.167 3.960 -0.002 0.000 0.218 39 G HA3 0.208 4.167 3.960 -0.002 0.000 0.218 39 G C 0.572 175.580 174.900 0.181 0.000 1.140 39 G CA 0.699 45.857 45.100 0.096 0.000 0.775 39 G HN 0.898 nan 8.290 nan 0.000 0.545 40 S N -1.861 113.884 115.700 0.075 0.000 2.790 40 S HA 0.721 5.189 4.470 -0.002 0.000 0.292 40 S C -1.703 172.919 174.600 0.037 0.000 1.197 40 S CA -0.378 57.928 58.200 0.177 0.000 0.851 40 S CB 0.900 64.369 63.200 0.449 0.000 1.217 40 S HN 0.824 nan 8.310 nan 0.000 0.526 41 L N -0.599 120.704 121.223 0.133 0.000 2.671 41 L HA 1.001 5.339 4.340 -0.002 0.000 0.259 41 L C -1.635 175.339 176.870 0.173 0.000 1.021 41 L CA -0.913 53.973 54.840 0.076 0.000 0.871 41 L CB 1.639 43.720 42.059 0.036 0.000 1.472 41 L HN 0.539 nan 8.230 nan 0.000 0.410 42 V N 1.256 121.237 119.914 0.112 0.000 2.638 42 V HA 0.667 4.785 4.120 -0.002 0.000 0.306 42 V C 0.018 176.147 176.094 0.058 0.000 1.052 42 V CA 0.294 62.678 62.300 0.141 0.000 0.885 42 V CB 2.371 34.265 31.823 0.118 0.000 0.999 42 V HN 1.130 nan 8.190 nan 0.000 0.424 43 S N 4.990 120.718 115.700 0.046 0.000 2.592 43 S HA 0.454 4.922 4.470 -0.002 0.000 0.271 43 S C -0.083 174.399 174.600 -0.196 0.000 1.326 43 S CA -0.478 57.688 58.200 -0.057 0.000 1.024 43 S CB 0.943 64.148 63.200 0.009 0.000 0.921 43 S HN 0.919 nan 8.310 nan 0.000 0.527 44 K N 1.837 122.038 120.400 -0.332 0.000 2.524 44 K HA 0.057 4.376 4.320 -0.002 0.000 0.279 44 K C -0.187 176.189 176.600 -0.374 0.000 0.993 44 K CA 0.486 56.585 56.287 -0.313 0.000 1.030 44 K CB -0.130 32.208 32.500 -0.269 0.000 0.891 44 K HN 0.621 nan 8.250 nan 0.000 0.488 45 S N 3.382 118.978 115.700 -0.172 0.000 2.546 45 S HA 0.017 4.486 4.470 -0.002 0.000 0.290 45 S C 0.077 174.612 174.600 -0.108 0.000 1.262 45 S CA -0.281 57.852 58.200 -0.112 0.000 1.083 45 S CB -0.890 62.277 63.200 -0.056 0.000 0.859 45 S HN 0.702 nan 8.310 nan 0.000 0.495 46 C N 3.150 122.415 119.300 -0.059 0.000 2.397 46 C HA 0.942 5.401 4.460 -0.002 0.000 0.343 46 C C 0.491 175.533 174.990 0.086 0.000 1.188 46 C CA -0.877 58.179 59.018 0.062 0.000 1.992 46 C CB 0.628 28.508 27.740 0.233 0.000 2.358 46 C HN 0.801 nan 8.230 nan 0.000 0.518 47 T N -1.527 113.102 114.554 0.125 0.000 2.940 47 T HA 0.618 4.966 4.350 -0.002 0.000 0.288 47 T C -2.226 172.551 174.700 0.129 0.000 1.045 47 T CA -1.446 60.700 62.100 0.077 0.000 1.018 47 T CB 1.373 70.271 68.868 0.050 0.000 1.151 47 T HN 0.383 nan 8.240 nan 0.000 0.529 48 P HA 0.064 nan 4.420 nan 0.000 0.216 48 P C 0.264 177.652 177.300 0.146 0.000 1.153 48 P CA 1.199 64.356 63.100 0.096 0.000 0.858 48 P CB -0.110 31.603 31.700 0.021 0.000 0.789 49 A N -1.194 121.686 122.820 0.101 0.000 2.311 49 A HA 0.495 4.814 4.320 -0.002 0.000 0.334 49 A C -0.399 177.239 177.584 0.090 0.000 1.139 49 A CA -0.897 51.193 52.037 0.088 0.000 0.830 49 A CB 0.073 19.106 19.000 0.055 0.000 1.234 49 A HN 0.137 nan 8.150 nan 0.000 0.483 50 L N 0.887 122.152 121.223 0.070 0.000 2.514 50 L HA 0.270 4.609 4.340 -0.002 0.000 0.280 50 L C 0.136 177.029 176.870 0.038 0.000 1.223 50 L CA 0.457 55.326 54.840 0.048 0.000 0.864 50 L CB 0.233 42.297 42.059 0.008 0.000 1.118 50 L HN 0.741 nan 8.230 nan 0.000 0.494 51 R N 3.597 124.119 120.500 0.036 0.000 2.513 51 R HA 0.213 4.552 4.340 -0.002 0.000 0.301 51 R C 0.199 176.508 176.300 0.016 0.000 0.968 51 R CA -0.630 55.486 56.100 0.027 0.000 0.872 51 R CB 1.647 31.966 30.300 0.033 0.000 1.177 51 R HN 0.722 nan 8.270 nan 0.000 0.444 52 E N 1.427 121.633 120.200 0.011 0.000 2.285 52 E HA 0.028 4.377 4.350 -0.002 0.000 0.194 52 E C 0.796 177.404 176.600 0.013 0.000 0.997 52 E CA 0.643 57.047 56.400 0.006 0.000 0.845 52 E CB 0.197 29.900 29.700 0.005 0.000 0.782 52 E HN 0.907 nan 8.360 nan 0.000 0.491 53 G N 1.370 110.180 108.800 0.017 0.000 2.698 53 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.225 53 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.225 53 G C -0.463 174.449 174.900 0.021 0.000 1.345 53 G CA -0.497 44.615 45.100 0.021 0.000 0.871 53 G HN 0.111 nan 8.290 nan 0.000 0.540 54 N N 1.393 120.109 118.700 0.026 0.000 2.399 54 N HA 0.475 5.214 4.740 -0.002 0.000 0.250 54 N C -2.233 173.294 175.510 0.027 0.000 1.272 54 N CA -0.769 52.296 53.050 0.026 0.000 0.928 54 N CB -0.031 38.474 38.487 0.030 0.000 1.158 54 N HN 0.380 nan 8.380 nan 0.000 0.463 55 P HA 0.037 nan 4.420 nan 0.000 0.268 55 P C -0.247 177.071 177.300 0.030 0.000 1.204 55 P CA 0.039 63.153 63.100 0.024 0.000 0.768 55 P CB 0.153 31.866 31.700 0.021 0.000 0.842 56 T N 1.302 115.874 114.554 0.030 0.000 2.913 56 T HA 0.527 4.875 4.350 -0.002 0.000 0.287 56 T C -2.367 172.352 174.700 0.032 0.000 1.008 56 T CA -1.874 60.248 62.100 0.037 0.000 1.067 56 T CB -0.028 68.862 68.868 0.036 0.000 0.996 56 T HN 0.137 nan 8.240 nan 0.000 0.513 57 P HA 0.404 nan 4.420 nan 0.000 0.284 57 P C 0.194 177.525 177.300 0.052 0.000 1.253 57 P CA -0.824 62.306 63.100 0.050 0.000 0.800 57 P CB 0.676 32.404 31.700 0.047 0.000 0.961 58 R N 1.094 121.641 120.500 0.078 0.000 2.538 58 R HA 0.244 4.582 4.340 -0.002 0.000 0.372 58 R C -0.989 175.381 176.300 0.116 0.000 0.950 58 R CA -0.313 55.833 56.100 0.076 0.000 1.168 58 R CB 0.188 30.531 30.300 0.073 0.000 1.542 58 R HN 0.426 nan 8.270 nan 0.000 0.536 59 Y N 1.012 121.311 120.300 -0.002 0.000 2.442 59 Y HA 0.611 5.159 4.550 -0.002 0.000 0.344 59 Y C -1.423 174.459 175.900 -0.030 0.000 0.976 59 Y CA -1.295 56.785 58.100 -0.032 0.000 1.040 59 Y CB 1.913 40.345 38.460 -0.047 0.000 1.228 59 Y HN 0.080 nan 8.280 nan 0.000 0.451 60 R N 4.306 124.436 120.500 -0.618 0.000 2.514 60 R HA 0.793 5.132 4.340 -0.002 0.000 0.296 60 R C -1.723 174.265 176.300 -0.521 0.000 1.012 60 R CA -0.354 55.537 56.100 -0.348 0.000 0.897 60 R CB 1.243 31.439 30.300 -0.173 0.000 1.184 60 R HN 0.797 nan 8.270 nan 0.000 0.440 61 A N 5.188 127.893 122.820 -0.191 0.000 2.401 61 A HA 0.583 4.901 4.320 -0.002 0.000 0.259 61 A C -0.708 176.862 177.584 -0.023 0.000 1.103 61 A CA -0.232 51.776 52.037 -0.048 0.000 0.789 61 A CB 0.211 19.315 19.000 0.173 0.000 1.035 61 A HN 0.666 nan 8.150 nan 0.000 0.491 62 L N 2.438 123.665 121.223 0.007 0.000 2.333 62 L HA 0.408 4.746 4.340 -0.002 0.000 0.263 62 L C -1.715 175.167 176.870 0.020 0.000 1.014 62 L CA -1.961 52.898 54.840 0.032 0.000 0.820 62 L CB 2.085 44.205 42.059 0.101 0.000 1.352 62 L HN 0.431 nan 8.230 nan 0.000 0.421 63 P HA -0.081 nan 4.420 nan 0.000 0.216 63 P C 1.145 178.369 177.300 -0.127 0.000 1.150 63 P CA 1.291 64.362 63.100 -0.049 0.000 0.837 63 P CB 0.276 31.947 31.700 -0.048 0.000 0.786 64 L N -3.186 117.909 121.223 -0.213 0.000 2.667 64 L HA 0.400 4.738 4.340 -0.002 0.000 0.232 64 L C 1.294 177.902 176.870 -0.436 0.000 1.138 64 L CA 0.097 54.656 54.840 -0.469 0.000 0.921 64 L CB -0.018 41.537 42.059 -0.840 0.000 1.180 64 L HN 0.129 nan 8.230 nan 0.000 0.487 65 G N -0.235 108.528 108.800 -0.062 0.000 2.341 65 G HA2 0.098 4.057 3.960 -0.002 0.000 0.059 65 G HA3 0.098 4.057 3.960 -0.002 0.000 0.059 65 G C -0.973 174.022 174.900 0.160 0.000 0.897 65 G CA 0.286 45.487 45.100 0.168 0.000 1.142 65 G HN 0.184 nan 8.290 nan 0.000 0.433 66 S N -1.058 114.733 115.700 0.152 0.000 2.588 66 S HA 0.771 5.239 4.470 -0.002 0.000 0.269 66 S C -1.333 173.186 174.600 -0.135 0.000 1.157 66 S CA -0.265 57.873 58.200 -0.103 0.000 0.824 66 S CB 2.058 65.132 63.200 -0.210 0.000 1.126 66 S HN 1.645 nan 8.310 nan 0.000 0.464 67 I N 1.758 122.145 120.570 -0.306 0.000 2.647 67 I HA 0.706 4.875 4.170 -0.002 0.000 0.295 67 I C -1.903 174.039 176.117 -0.292 0.000 1.078 67 I CA -0.637 60.524 61.300 -0.231 0.000 1.048 67 I CB 1.929 39.819 38.000 -0.184 0.000 1.239 67 I HN 1.091 nan 8.210 nan 0.000 0.421 68 N N 3.106 121.725 118.700 -0.135 0.000 2.396 68 N HA 0.407 5.145 4.740 -0.002 0.000 0.275 68 N C -1.666 173.850 175.510 0.010 0.000 1.218 68 N CA -0.688 52.335 53.050 -0.045 0.000 0.812 68 N CB 2.192 40.734 38.487 0.092 0.000 1.592 68 N HN 0.247 nan 8.380 nan 0.000 0.480 69 S N 1.729 117.450 115.700 0.035 0.000 2.139 69 S HA 0.237 4.705 4.470 -0.002 0.000 0.183 69 S C 0.551 175.182 174.600 0.052 0.000 1.473 69 S CA -0.671 57.554 58.200 0.042 0.000 1.263 69 S CB -0.320 62.905 63.200 0.043 0.000 1.170 69 S HN 0.593 nan 8.310 nan 0.000 0.430 70 M N 1.363 121.001 119.600 0.063 0.000 2.117 70 M HA 0.127 4.605 4.480 -0.002 0.000 0.262 70 M C 1.851 178.176 176.300 0.043 0.000 1.065 70 M CA 1.684 57.022 55.300 0.064 0.000 1.114 70 M CB -1.729 30.914 32.600 0.071 0.000 1.361 70 M HN 0.856 nan 8.290 nan 0.000 0.408 71 G N 0.696 109.515 108.800 0.032 0.000 2.171 71 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.238 71 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.238 71 G C 0.316 175.227 174.900 0.019 0.000 1.039 71 G CA 0.144 45.258 45.100 0.022 0.000 0.759 71 G HN 0.524 nan 8.290 nan 0.000 0.501 72 L N -1.854 119.379 121.223 0.018 0.000 3.660 72 L HA -0.130 4.208 4.340 -0.002 0.000 0.440 72 L C -1.323 175.561 176.870 0.024 0.000 1.262 72 L CA 0.531 55.380 54.840 0.014 0.000 0.837 72 L CB -1.245 40.818 42.059 0.007 0.000 1.689 72 L HN 0.417 nan 8.230 nan 0.000 0.890 73 P HA 0.163 nan 4.420 nan 0.000 0.267 73 P C -0.558 176.766 177.300 0.039 0.000 1.209 73 P CA 0.360 63.477 63.100 0.028 0.000 0.763 73 P CB 0.961 32.675 31.700 0.023 0.000 0.816 74 N N 1.093 119.829 118.700 0.059 0.000 3.043 74 N HA 0.173 4.911 4.740 -0.002 0.000 0.243 74 N C -0.035 175.544 175.510 0.116 0.000 1.347 74 N CA -0.846 52.284 53.050 0.134 0.000 0.896 74 N CB 0.054 38.638 38.487 0.161 0.000 1.501 74 N HN -0.125 nan 8.380 nan 0.000 0.504 75 N N -0.145 118.622 118.700 0.112 0.000 2.521 75 N HA 0.214 4.953 4.740 -0.002 0.000 0.188 75 N C 0.237 175.737 175.510 -0.018 0.000 1.146 75 N CA 1.331 54.261 53.050 -0.200 0.000 0.893 75 N CB -0.323 37.588 38.487 -0.961 0.000 0.975 75 N HN 0.917 nan 8.380 nan 0.000 0.451 76 G N 0.275 109.211 108.800 0.226 0.000 2.692 76 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.686 76 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.686 76 G C 0.348 175.485 174.900 0.396 0.000 1.243 76 G CA -0.311 44.948 45.100 0.266 0.000 0.782 76 G HN 0.098 nan 8.290 nan 0.000 0.625 77 F N 1.068 121.162 119.950 0.239 0.000 2.120 77 F HA -0.114 4.411 4.527 -0.003 0.000 0.300 77 F C 2.213 178.136 175.800 0.204 0.000 1.095 77 F CA 2.757 60.906 58.000 0.248 0.000 1.249 77 F CB -0.063 39.021 39.000 0.140 0.000 0.995 77 F HN 0.507 nan 8.300 nan 0.000 0.480 78 D N -0.092 120.320 120.400 0.019 0.000 2.123 78 D HA -0.250 4.388 4.640 -0.002 0.000 0.196 78 D C 2.118 178.331 176.300 -0.145 0.000 0.992 78 D CA 1.626 55.546 54.000 -0.134 0.000 0.833 78 D CB -0.873 39.935 40.800 0.012 0.000 0.954 78 D HN 0.415 nan 8.370 nan 0.000 0.455 79 F N 0.459 120.272 119.950 -0.229 0.000 2.069 79 F HA -0.280 4.246 4.527 -0.003 0.000 0.298 79 F C 2.011 177.582 175.800 -0.381 0.000 1.113 79 F CA 1.478 59.268 58.000 -0.349 0.000 1.214 79 F CB -0.389 38.297 39.000 -0.524 0.000 0.978 79 F HN -0.054 nan 8.300 nan 0.000 0.474 80 Y N -0.528 119.810 120.300 0.064 0.000 2.314 80 Y HA -0.093 4.455 4.550 -0.002 0.000 0.293 80 Y C 2.109 177.953 175.900 -0.095 0.000 1.129 80 Y CA 0.914 59.022 58.100 0.014 0.000 1.201 80 Y CB -0.993 37.551 38.460 0.140 0.000 0.999 80 Y HN 0.157 nan 8.280 nan 0.000 0.541 81 L N 0.343 121.449 121.223 -0.195 0.000 2.046 81 L HA -0.135 4.203 4.340 -0.002 0.000 0.208 81 L C 2.390 179.158 176.870 -0.172 0.000 1.077 81 L CA 1.921 56.585 54.840 -0.293 0.000 0.747 81 L CB -1.034 40.604 42.059 -0.702 0.000 0.896 81 L HN 0.147 nan 8.230 nan 0.000 0.432 82 A N -1.382 121.312 122.820 -0.210 0.000 1.877 82 A HA -0.302 4.017 4.320 -0.002 0.000 0.216 82 A C 2.309 179.798 177.584 -0.159 0.000 1.186 82 A CA 1.858 53.786 52.037 -0.181 0.000 0.620 82 A CB -1.270 17.601 19.000 -0.214 0.000 0.822 82 A HN 0.621 nan 8.150 nan 0.000 0.443 83 Y N 0.717 120.824 120.300 -0.322 0.000 2.114 83 Y HA -0.197 4.352 4.550 -0.002 0.000 0.282 83 Y C 2.644 178.512 175.900 -0.052 0.000 1.165 83 Y CA 1.690 59.655 58.100 -0.224 0.000 1.148 83 Y CB -0.556 37.740 38.460 -0.273 0.000 0.972 83 Y HN 0.302 nan 8.280 nan 0.000 0.504 84 A N -0.035 122.765 122.820 -0.033 0.000 1.969 84 A HA -0.030 4.288 4.320 -0.002 0.000 0.218 84 A C 2.316 179.942 177.584 0.070 0.000 1.169 84 A CA 1.734 53.785 52.037 0.022 0.000 0.635 84 A CB -1.281 17.795 19.000 0.125 0.000 0.810 84 A HN 0.611 nan 8.150 nan 0.000 0.445 85 A N -0.734 122.075 122.820 -0.017 0.000 1.943 85 A HA 0.083 4.402 4.320 -0.002 0.000 0.213 85 A C 1.823 179.386 177.584 -0.035 0.000 1.181 85 A CA 1.372 53.397 52.037 -0.021 0.000 0.653 85 A CB -0.099 18.873 19.000 -0.046 0.000 0.833 85 A HN 0.546 nan 8.150 nan 0.000 0.451 86 E N -1.596 118.556 120.200 -0.080 0.000 2.421 86 E HA 0.064 4.412 4.350 -0.002 0.000 0.209 86 E C 1.782 178.313 176.600 -0.115 0.000 0.871 86 E CA 0.372 56.721 56.400 -0.084 0.000 1.064 86 E CB 0.296 29.945 29.700 -0.085 0.000 1.075 86 E HN 0.638 nan 8.360 nan 0.000 0.513 87 Q N -0.451 119.216 119.800 -0.222 0.000 2.532 87 Q HA 0.088 4.426 4.340 -0.002 0.000 0.247 87 Q C 0.294 176.050 176.000 -0.405 0.000 0.872 87 Q CA -0.084 55.559 55.803 -0.267 0.000 0.963 87 Q CB 0.314 28.920 28.738 -0.220 0.000 1.159 87 Q HN 0.148 nan 8.270 nan 0.000 0.598 88 H N 2.024 120.585 119.070 -0.848 0.000 3.034 88 H HA -0.034 4.520 4.556 -0.003 0.000 0.324 88 H C -0.610 174.442 175.328 -0.459 0.000 1.015 88 H CA 0.244 55.773 56.048 -0.865 0.000 1.429 88 H CB 0.469 29.554 29.762 -1.127 0.000 1.429 88 H HN -0.068 nan 8.280 nan 0.000 0.585 89 D N 4.514 124.266 120.400 -1.079 0.000 2.470 89 D HA -0.046 4.592 4.640 -0.002 0.000 0.226 89 D C 0.066 175.893 176.300 -0.788 0.000 1.196 89 D CA 0.069 53.659 54.000 -0.683 0.000 0.979 89 D CB -0.484 40.073 40.800 -0.404 0.000 1.059 89 D HN 0.592 nan 8.370 nan 0.000 0.515 90 Y N 1.165 121.256 120.300 -0.347 0.000 2.497 90 Y HA 0.042 4.591 4.550 -0.002 0.000 0.292 90 Y C 2.470 178.301 175.900 -0.114 0.000 1.137 90 Y CA 0.783 58.817 58.100 -0.110 0.000 1.285 90 Y CB 0.134 38.575 38.460 -0.032 0.000 0.991 90 Y HN 0.471 nan 8.280 nan 0.000 0.556 91 G N -0.127 108.667 108.800 -0.009 0.000 2.443 91 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.219 91 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.219 91 G C 1.739 176.608 174.900 -0.050 0.000 1.131 91 G CA 0.771 45.853 45.100 -0.030 0.000 0.775 91 G HN 0.326 nan 8.290 nan 0.000 0.547 92 R N 0.408 120.854 120.500 -0.090 0.000 2.075 92 R HA 0.182 4.520 4.340 -0.002 0.000 0.220 92 R C 0.641 176.917 176.300 -0.039 0.000 1.118 92 R CA 1.092 57.149 56.100 -0.071 0.000 0.986 92 R CB 0.046 30.290 30.300 -0.093 0.000 0.884 92 R HN 0.393 nan 8.270 nan 0.000 0.439 93 K N -0.917 119.473 120.400 -0.017 0.000 2.625 93 K HA 0.395 4.714 4.320 -0.002 0.000 0.284 93 K C -3.128 173.531 176.600 0.099 0.000 0.984 93 K CA -2.018 54.285 56.287 0.026 0.000 0.865 93 K CB 2.090 34.627 32.500 0.063 0.000 1.468 93 K HN -0.229 nan 8.250 nan 0.000 0.407 94 P HA 0.126 nan 4.420 nan 0.000 0.272 94 P C -1.191 176.095 177.300 -0.022 0.000 1.240 94 P CA -0.597 62.492 63.100 -0.018 0.000 0.791 94 P CB 0.384 31.935 31.700 -0.249 0.000 0.978 95 L N 1.982 123.110 121.223 -0.159 0.000 2.385 95 L HA 0.579 4.918 4.340 -0.002 0.000 0.273 95 L C -1.517 175.259 176.870 -0.158 0.000 0.990 95 L CA -0.446 54.247 54.840 -0.246 0.000 0.821 95 L CB 0.682 42.373 42.059 -0.614 0.000 1.279 95 L HN 0.118 nan 8.230 nan 0.000 0.412 96 F N 4.801 124.792 119.950 0.068 0.000 2.425 96 F HA 0.601 5.127 4.527 -0.002 0.000 0.331 96 F C -0.264 175.603 175.800 0.112 0.000 1.085 96 F CA -0.473 57.611 58.000 0.141 0.000 1.028 96 F CB 1.762 40.866 39.000 0.172 0.000 1.177 96 F HN 0.373 nan 8.300 nan 0.000 0.487 97 L N 2.352 123.761 121.223 0.310 0.000 2.343 97 L HA 0.492 4.830 4.340 -0.002 0.000 0.278 97 L C -0.374 176.606 176.870 0.182 0.000 0.996 97 L CA -0.273 54.694 54.840 0.212 0.000 0.831 97 L CB 1.292 43.476 42.059 0.208 0.000 1.232 97 L HN 0.600 nan 8.230 nan 0.000 0.413 98 S N 6.157 121.918 115.700 0.100 0.000 2.513 98 S HA 0.523 4.992 4.470 -0.002 0.000 0.276 98 S C -0.418 174.190 174.600 0.012 0.000 1.254 98 S CA -0.581 57.651 58.200 0.052 0.000 1.053 98 S CB 0.619 63.826 63.200 0.012 0.000 0.958 98 S HN 0.720 nan 8.310 nan 0.000 0.491 99 M N 4.777 124.374 119.600 -0.004 0.000 2.253 99 M HA 0.433 4.911 4.480 -0.002 0.000 0.314 99 M C -0.726 175.537 176.300 -0.063 0.000 1.019 99 M CA -0.243 55.038 55.300 -0.032 0.000 0.932 99 M CB 1.772 34.319 32.600 -0.088 0.000 1.606 99 M HN 0.601 nan 8.290 nan 0.000 0.430 100 S N 3.589 119.256 115.700 -0.055 0.000 2.300 100 S HA 0.437 4.906 4.470 -0.002 0.000 0.172 100 S C -0.018 174.548 174.600 -0.058 0.000 1.484 100 S CA -0.485 57.680 58.200 -0.059 0.000 1.265 100 S CB 0.098 63.272 63.200 -0.044 0.000 1.313 100 S HN 0.989 nan 8.310 nan 0.000 0.387 101 G N 1.348 110.097 108.800 -0.084 0.000 2.484 101 G HA2 0.250 4.208 3.960 -0.002 0.000 0.235 101 G HA3 0.250 4.208 3.960 -0.002 0.000 0.235 101 G C 0.720 175.582 174.900 -0.062 0.000 1.282 101 G CA -0.341 44.710 45.100 -0.082 0.000 0.857 101 G HN 0.671 nan 8.290 nan 0.000 0.571 102 L N 1.093 122.288 121.223 -0.047 0.000 2.591 102 L HA 0.174 4.513 4.340 -0.002 0.000 0.228 102 L C 1.233 178.081 176.870 -0.038 0.000 1.133 102 L CA 0.442 55.260 54.840 -0.037 0.000 0.880 102 L CB -0.662 41.382 42.059 -0.024 0.000 1.033 102 L HN 0.644 nan 8.230 nan 0.000 0.450 103 S N -3.412 112.260 115.700 -0.047 0.000 2.596 103 S HA 0.316 4.785 4.470 -0.002 0.000 0.270 103 S C 0.518 175.082 174.600 -0.060 0.000 1.155 103 S CA -0.786 57.387 58.200 -0.045 0.000 0.827 103 S CB 1.832 65.011 63.200 -0.035 0.000 1.130 103 S HN -0.245 nan 8.310 nan 0.000 0.467 104 V N 1.678 121.560 119.914 -0.053 0.000 2.332 104 V HA -0.165 3.953 4.120 -0.002 0.000 0.248 104 V C 2.890 178.941 176.094 -0.071 0.000 1.055 104 V CA 2.481 64.742 62.300 -0.064 0.000 1.038 104 V CB -1.117 30.678 31.823 -0.046 0.000 0.651 104 V HN 0.969 nan 8.190 nan 0.000 0.450 105 R N 0.146 120.614 120.500 -0.054 0.000 2.091 105 R HA -0.224 4.114 4.340 -0.002 0.000 0.238 105 R C 2.275 178.530 176.300 -0.074 0.000 1.136 105 R CA 2.166 58.234 56.100 -0.053 0.000 0.959 105 R CB -0.267 30.011 30.300 -0.036 0.000 0.856 105 R HN 0.636 nan 8.270 nan 0.000 0.437 106 E N -0.118 120.034 120.200 -0.079 0.000 2.051 106 E HA -0.177 4.171 4.350 -0.002 0.000 0.192 106 E C 1.848 178.352 176.600 -0.160 0.000 0.991 106 E CA 1.182 57.519 56.400 -0.104 0.000 0.799 106 E CB -0.121 29.528 29.700 -0.085 0.000 0.748 106 E HN 0.416 nan 8.360 nan 0.000 0.449 107 N N 0.577 119.182 118.700 -0.158 0.000 2.104 107 N HA -0.136 4.602 4.740 -0.002 0.000 0.190 107 N C 1.974 177.352 175.510 -0.219 0.000 1.024 107 N CA 0.844 53.769 53.050 -0.208 0.000 0.853 107 N CB -0.362 38.009 38.487 -0.193 0.000 1.008 107 N HN 0.006 nan 8.380 nan 0.000 0.424 108 V N 1.890 121.709 119.914 -0.158 0.000 2.295 108 V HA -0.200 3.918 4.120 -0.002 0.000 0.246 108 V C 2.488 178.510 176.094 -0.120 0.000 1.049 108 V CA 1.717 63.941 62.300 -0.126 0.000 1.024 108 V CB -0.546 31.230 31.823 -0.078 0.000 0.648 108 V HN 0.425 nan 8.190 nan 0.000 0.447 109 E N 0.022 120.148 120.200 -0.123 0.000 2.049 109 E HA -0.284 4.064 4.350 -0.002 0.000 0.198 109 E C 2.240 178.728 176.600 -0.187 0.000 1.007 109 E CA 2.114 58.445 56.400 -0.114 0.000 0.809 109 E CB -0.221 29.419 29.700 -0.100 0.000 0.749 109 E HN 0.560 nan 8.360 nan 0.000 0.450 110 M N 0.209 119.585 119.600 -0.373 0.000 2.117 110 M HA -0.170 4.309 4.480 -0.002 0.000 0.262 110 M C 2.692 178.749 176.300 -0.404 0.000 1.065 110 M CA 1.304 56.138 55.300 -0.777 0.000 1.114 110 M CB -0.323 31.593 32.600 -1.140 0.000 1.361 110 M HN 0.327 nan 8.290 nan 0.000 0.408 111 C N 0.514 119.654 119.300 -0.266 0.000 2.425 111 C HA -0.118 4.341 4.460 -0.002 0.000 0.277 111 C C 2.619 177.680 174.990 0.118 0.000 1.280 111 C CA 0.865 59.804 59.018 -0.131 0.000 1.744 111 C CB -0.870 26.710 27.740 -0.266 0.000 1.989 111 C HN 0.495 nan 8.230 nan 0.000 0.491 112 K N 0.290 120.720 120.400 0.051 0.000 2.063 112 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 112 K C 2.256 178.940 176.600 0.140 0.000 1.048 112 K CA 1.432 57.775 56.287 0.093 0.000 0.928 112 K CB -0.132 32.393 32.500 0.041 0.000 0.713 112 K HN 0.541 nan 8.250 nan 0.000 0.442 113 R N 0.048 120.649 120.500 0.167 0.000 2.127 113 R HA -0.020 4.318 4.340 -0.002 0.000 0.217 113 R C 2.231 178.722 176.300 0.318 0.000 1.074 113 R CA 0.443 56.693 56.100 0.250 0.000 0.991 113 R CB -0.247 30.270 30.300 0.363 0.000 0.895 113 R HN 0.071 nan 8.270 nan 0.000 0.450 114 L N 1.294 122.767 121.223 0.416 0.000 2.131 114 L HA -0.063 4.276 4.340 -0.002 0.000 0.210 114 L C 2.228 179.318 176.870 0.366 0.000 1.092 114 L CA 1.657 56.746 54.840 0.416 0.000 0.759 114 L CB -0.631 41.679 42.059 0.418 0.000 0.903 114 L HN 0.128 nan 8.230 nan 0.000 0.435 115 A N -0.254 122.804 122.820 0.396 0.000 1.903 115 A HA -0.275 4.043 4.320 -0.002 0.000 0.219 115 A C 2.476 180.184 177.584 0.208 0.000 1.191 115 A CA 2.369 54.576 52.037 0.283 0.000 0.638 115 A CB -1.269 17.827 19.000 0.159 0.000 0.823 115 A HN 0.598 nan 8.150 nan 0.000 0.451 116 A N -1.001 121.908 122.820 0.148 0.000 1.898 116 A HA 0.064 4.383 4.320 -0.002 0.000 0.216 116 A C 2.209 179.822 177.584 0.048 0.000 1.181 116 A CA 1.742 53.831 52.037 0.088 0.000 0.620 116 A CB -0.763 18.277 19.000 0.067 0.000 0.819 116 A HN 0.451 nan 8.150 nan 0.000 0.442 117 V N -0.243 119.705 119.914 0.057 0.000 2.453 117 V HA -0.146 3.973 4.120 -0.002 0.000 0.247 117 V C 2.997 179.067 176.094 -0.039 0.000 1.048 117 V CA 1.513 63.820 62.300 0.011 0.000 1.049 117 V CB -1.167 30.676 31.823 0.033 0.000 0.672 117 V HN 0.591 nan 8.190 nan 0.000 0.457 118 A N 0.223 123.020 122.820 -0.038 0.000 1.883 118 A HA -0.261 4.057 4.320 -0.002 0.000 0.217 118 A C 2.419 179.806 177.584 -0.329 0.000 1.186 118 A CA 2.734 54.640 52.037 -0.218 0.000 0.624 118 A CB -1.078 17.693 19.000 -0.382 0.000 0.822 118 A HN 0.484 nan 8.150 nan 0.000 0.444 119 T N -0.133 114.299 114.554 -0.204 0.000 2.708 119 T HA -0.142 4.207 4.350 -0.002 0.000 0.266 119 T C 1.780 176.432 174.700 -0.080 0.000 1.037 119 T CA 1.870 63.947 62.100 -0.040 0.000 1.146 119 T CB -0.245 68.689 68.868 0.110 0.000 0.865 119 T HN 0.694 nan 8.240 nan 0.000 0.435 120 E N -0.025 120.123 120.200 -0.086 0.000 2.170 120 E HA 0.035 4.384 4.350 -0.002 0.000 0.191 120 E C 2.033 178.521 176.600 -0.187 0.000 0.981 120 E CA 0.579 56.916 56.400 -0.104 0.000 0.830 120 E CB 0.244 29.901 29.700 -0.072 0.000 0.775 120 E HN 0.157 nan 8.360 nan 0.000 0.470 121 K N -1.314 118.932 120.400 -0.257 0.000 2.425 121 K HA 0.187 4.505 4.320 -0.002 0.000 0.201 121 K C 1.024 177.222 176.600 -0.671 0.000 1.128 121 K CA 0.761 56.742 56.287 -0.510 0.000 1.000 121 K CB 1.683 33.904 32.500 -0.465 0.000 0.961 121 K HN 0.204 nan 8.250 nan 0.000 0.555 122 G N 2.021 110.607 108.800 -0.356 0.000 2.141 122 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.242 122 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.242 122 G C 0.221 175.052 174.900 -0.115 0.000 0.982 122 G CA 0.334 45.284 45.100 -0.250 0.000 0.662 122 G HN 0.167 nan 8.290 nan 0.000 0.527 123 V N 0.814 120.717 119.914 -0.020 0.000 2.814 123 V HA 0.407 4.525 4.120 -0.002 0.000 0.307 123 V C 0.770 176.879 176.094 0.025 0.000 1.089 123 V CA 0.629 62.984 62.300 0.092 0.000 1.212 123 V CB 0.609 32.527 31.823 0.159 0.000 0.912 123 V HN 0.321 nan 8.190 nan 0.000 0.497 124 I N 6.563 127.131 120.570 -0.003 0.000 2.433 124 I HA 0.340 4.508 4.170 -0.002 0.000 0.292 124 I C -0.491 175.821 176.117 0.325 0.000 1.001 124 I CA -0.798 60.560 61.300 0.096 0.000 1.119 124 I CB 1.699 39.602 38.000 -0.162 0.000 1.289 124 I HN 0.510 nan 8.210 nan 0.000 0.438 125 L N 6.504 127.963 121.223 0.394 0.000 2.360 125 L HA 0.273 4.612 4.340 -0.002 0.000 0.276 125 L C 0.079 177.195 176.870 0.411 0.000 1.121 125 L CA 0.489 55.506 54.840 0.295 0.000 0.845 125 L CB 0.527 42.586 42.059 0.000 0.000 1.143 125 L HN 0.621 nan 8.230 nan 0.000 0.452 126 E N 4.906 125.316 120.200 0.350 0.000 2.102 126 E HA 0.255 4.603 4.350 -0.002 0.000 0.263 126 E C -1.397 175.232 176.600 0.049 0.000 0.894 126 E CA -0.909 55.627 56.400 0.227 0.000 0.746 126 E CB 1.072 30.968 29.700 0.327 0.000 1.129 126 E HN 0.636 nan 8.360 nan 0.000 0.416 127 L N 5.343 126.551 121.223 -0.025 0.000 2.313 127 L HA 0.272 4.610 4.340 -0.002 0.000 0.282 127 L C -0.506 176.319 176.870 -0.075 0.000 1.092 127 L CA -0.166 54.625 54.840 -0.081 0.000 0.831 127 L CB 0.714 42.709 42.059 -0.106 0.000 1.159 127 L HN 0.426 nan 8.230 nan 0.000 0.442 128 N N 5.189 123.846 118.700 -0.073 0.000 2.415 128 N HA 0.173 4.911 4.740 -0.002 0.000 0.246 128 N C -0.086 175.374 175.510 -0.083 0.000 1.078 128 N CA 0.004 53.012 53.050 -0.070 0.000 0.942 128 N CB 0.422 38.876 38.487 -0.056 0.000 1.140 128 N HN 0.732 nan 8.380 nan 0.000 0.501 129 L N 1.936 123.105 121.223 -0.090 0.000 2.741 129 L HA 0.190 4.528 4.340 -0.002 0.000 0.237 129 L C 0.679 177.470 176.870 -0.131 0.000 1.178 129 L CA -0.037 54.748 54.840 -0.091 0.000 0.973 129 L CB -0.066 41.953 42.059 -0.066 0.000 1.255 129 L HN 0.542 nan 8.230 nan 0.000 0.498 130 S N -2.937 112.678 115.700 -0.141 0.000 3.053 130 S HA 0.053 4.522 4.470 -0.002 0.000 0.255 130 S C 0.129 174.635 174.600 -0.157 0.000 0.976 130 S CA -0.548 57.531 58.200 -0.202 0.000 1.159 130 S CB -0.398 62.685 63.200 -0.195 0.000 1.110 130 S HN 0.258 nan 8.310 nan 0.000 0.633 131 C N 5.430 124.665 119.300 -0.109 0.000 2.657 131 C HA 0.488 4.946 4.460 -0.002 0.000 0.404 131 C C -1.381 173.567 174.990 -0.069 0.000 1.369 131 C CA -1.132 57.844 59.018 -0.071 0.000 1.665 131 C CB 0.317 28.028 27.740 -0.049 0.000 2.453 131 C HN 0.494 nan 8.230 nan 0.000 0.599 132 P HA 0.153 nan 4.420 nan 0.000 0.266 132 P C 0.027 177.325 177.300 -0.002 0.000 1.381 132 P CA 0.543 63.626 63.100 -0.028 0.000 0.940 132 P CB -0.166 31.528 31.700 -0.010 0.000 1.435 133 N N -1.196 117.502 118.700 -0.002 0.000 2.166 133 N HA 0.093 4.831 4.740 -0.002 0.000 0.213 133 N C -0.402 175.112 175.510 0.007 0.000 1.222 133 N CA -0.119 52.938 53.050 0.012 0.000 0.900 133 N CB 0.872 39.372 38.487 0.021 0.000 1.055 133 N HN -0.149 nan 8.380 nan 0.000 0.515 134 V N 3.463 123.375 119.914 -0.004 0.000 2.405 134 V HA 0.227 4.345 4.120 -0.002 0.000 0.264 134 V C -2.135 173.954 176.094 -0.008 0.000 1.048 134 V CA -1.564 60.733 62.300 -0.005 0.000 0.966 134 V CB 0.576 32.393 31.823 -0.010 0.000 1.015 134 V HN -0.032 nan 8.190 nan 0.000 0.477 135 P HA 0.207 nan 4.420 nan 0.000 0.264 135 P C 1.007 178.298 177.300 -0.015 0.000 1.193 135 P CA 1.145 64.238 63.100 -0.012 0.000 0.763 135 P CB 0.617 32.312 31.700 -0.007 0.000 0.810 136 G N 1.821 110.608 108.800 -0.022 0.000 2.179 136 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.260 136 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.260 136 G C 0.034 174.923 174.900 -0.018 0.000 0.977 136 G CA -0.157 44.930 45.100 -0.020 0.000 0.641 136 G HN 0.530 nan 8.290 nan 0.000 0.533 137 K N 1.290 121.679 120.400 -0.019 0.000 2.579 137 K HA 0.383 4.701 4.320 -0.002 0.000 0.225 137 K C -2.524 174.063 176.600 -0.022 0.000 0.992 137 K CA -1.480 54.795 56.287 -0.020 0.000 1.018 137 K CB 2.364 34.851 32.500 -0.021 0.000 1.249 137 K HN 0.172 nan 8.250 nan 0.000 0.489 138 P HA 0.094 nan 4.420 nan 0.000 0.272 138 P C -0.519 176.762 177.300 -0.032 0.000 1.240 138 P CA -0.428 62.669 63.100 -0.004 0.000 0.791 138 P CB 0.545 32.257 31.700 0.020 0.000 0.978 139 Q N 0.138 119.898 119.800 -0.066 0.000 2.247 139 Q HA 0.016 4.354 4.340 -0.002 0.000 0.288 139 Q C 1.223 177.149 176.000 -0.124 0.000 1.079 139 Q CA 0.226 55.913 55.803 -0.194 0.000 0.932 139 Q CB -0.112 28.296 28.738 -0.549 0.000 1.133 139 Q HN 0.122 nan 8.270 nan 0.000 0.377 140 V N 2.575 122.431 119.914 -0.097 0.000 2.392 140 V HA -0.324 3.795 4.120 -0.002 0.000 0.249 140 V C 1.741 177.827 176.094 -0.013 0.000 1.059 140 V CA 2.306 64.581 62.300 -0.042 0.000 1.051 140 V CB -0.642 31.158 31.823 -0.039 0.000 0.658 140 V HN 0.968 nan 8.190 nan 0.000 0.455 141 A N -1.861 120.928 122.820 -0.053 0.000 2.168 141 A HA -0.115 4.203 4.320 -0.002 0.000 0.215 141 A C 1.740 179.433 177.584 0.181 0.000 1.152 141 A CA 0.851 52.937 52.037 0.080 0.000 0.716 141 A CB -0.490 18.529 19.000 0.032 0.000 0.794 141 A HN 0.591 nan 8.150 nan 0.000 0.465 142 Y N -0.248 120.023 120.300 -0.050 0.000 2.471 142 Y HA 0.200 4.748 4.550 -0.003 0.000 0.286 142 Y C 0.143 175.879 175.900 -0.275 0.000 1.188 142 Y CA -0.786 57.227 58.100 -0.144 0.000 1.286 142 Y CB 0.049 38.458 38.460 -0.086 0.000 1.072 142 Y HN 0.285 nan 8.280 nan 0.000 0.517 143 D N -0.827 119.511 120.400 -0.102 0.000 2.389 143 D HA 0.132 4.770 4.640 -0.002 0.000 0.256 143 D C 0.268 176.559 176.300 -0.015 0.000 1.239 143 D CA -0.404 53.542 54.000 -0.091 0.000 0.925 143 D CB 0.039 40.840 40.800 0.001 0.000 1.145 143 D HN -0.128 nan 8.370 nan 0.000 0.542 144 F N 1.199 121.238 119.950 0.147 0.000 2.234 144 F HA -0.069 4.457 4.527 -0.003 0.000 0.299 144 F C 1.930 177.789 175.800 0.099 0.000 1.087 144 F CA 0.644 58.720 58.000 0.126 0.000 1.340 144 F CB -0.140 38.920 39.000 0.100 0.000 1.031 144 F HN 0.334 nan 8.300 nan 0.000 0.500 145 D N 0.128 120.672 120.400 0.240 0.000 2.097 145 D HA -0.125 4.513 4.640 -0.002 0.000 0.197 145 D C 2.427 178.804 176.300 0.127 0.000 0.984 145 D CA 1.471 55.567 54.000 0.160 0.000 0.826 145 D CB -0.720 40.148 40.800 0.112 0.000 0.973 145 D HN 0.219 nan 8.370 nan 0.000 0.460 146 A N 1.116 123.996 122.820 0.099 0.000 1.908 146 A HA -0.190 4.128 4.320 -0.002 0.000 0.218 146 A C 2.227 179.854 177.584 0.071 0.000 1.181 146 A CA 1.788 53.864 52.037 0.066 0.000 0.627 146 A CB -0.674 18.350 19.000 0.040 0.000 0.818 146 A HN 0.227 nan 8.150 nan 0.000 0.445 147 M N -0.930 118.739 119.600 0.114 0.000 2.086 147 M HA -0.175 4.303 4.480 -0.002 0.000 0.261 147 M C 2.340 178.693 176.300 0.089 0.000 1.067 147 M CA 2.146 57.513 55.300 0.112 0.000 1.116 147 M CB -0.184 32.549 32.600 0.222 0.000 1.348 147 M HN 0.473 nan 8.290 nan 0.000 0.407 148 R N -0.163 120.439 120.500 0.170 0.000 2.091 148 R HA -0.207 4.132 4.340 -0.002 0.000 0.238 148 R C 2.041 178.438 176.300 0.163 0.000 1.136 148 R CA 2.260 58.500 56.100 0.233 0.000 0.959 148 R CB -0.276 30.181 30.300 0.263 0.000 0.856 148 R HN 0.580 nan 8.270 nan 0.000 0.437 149 Q N -0.401 119.463 119.800 0.106 0.000 2.050 149 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 149 Q C 2.459 178.467 176.000 0.013 0.000 0.980 149 Q CA 1.612 57.458 55.803 0.071 0.000 0.840 149 Q CB -0.312 28.459 28.738 0.054 0.000 0.898 149 Q HN 0.439 nan 8.270 nan 0.000 0.424 150 C N 0.679 119.965 119.300 -0.023 0.000 2.413 150 C HA -0.147 4.312 4.460 -0.002 0.000 0.276 150 C C 2.495 177.399 174.990 -0.143 0.000 1.236 150 C CA 0.814 59.787 59.018 -0.075 0.000 1.735 150 C CB -1.014 26.680 27.740 -0.075 0.000 2.031 150 C HN 0.484 nan 8.230 nan 0.000 0.474 151 L N 0.177 121.246 121.223 -0.256 0.000 2.083 151 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 151 L C 2.745 179.360 176.870 -0.426 0.000 1.083 151 L CA 2.014 56.529 54.840 -0.542 0.000 0.752 151 L CB -1.105 40.193 42.059 -1.269 0.000 0.899 151 L HN 0.395 nan 8.230 nan 0.000 0.433 152 T N 0.106 114.591 114.554 -0.115 0.000 2.652 152 T HA -0.216 4.132 4.350 -0.002 0.000 0.267 152 T C 2.042 176.797 174.700 0.093 0.000 1.039 152 T CA 1.521 63.749 62.100 0.213 0.000 1.153 152 T CB -0.309 68.715 68.868 0.260 0.000 0.863 152 T HN 0.454 nan 8.240 nan 0.000 0.428 153 A N 0.769 123.602 122.820 0.022 0.000 1.902 153 A HA -0.048 4.270 4.320 -0.002 0.000 0.217 153 A C 2.604 180.170 177.584 -0.030 0.000 1.181 153 A CA 1.420 53.457 52.037 -0.001 0.000 0.623 153 A CB -0.982 18.004 19.000 -0.023 0.000 0.818 153 A HN 0.359 nan 8.150 nan 0.000 0.443 154 V N -0.523 119.339 119.914 -0.087 0.000 2.323 154 V HA -0.178 3.940 4.120 -0.002 0.000 0.244 154 V C 2.766 178.827 176.094 -0.056 0.000 1.041 154 V CA 2.188 64.389 62.300 -0.165 0.000 1.025 154 V CB -0.744 30.860 31.823 -0.366 0.000 0.656 154 V HN 0.546 nan 8.190 nan 0.000 0.451 155 S N -0.439 115.300 115.700 0.065 0.000 2.383 155 S HA -0.257 4.211 4.470 -0.002 0.000 0.229 155 S C 1.916 176.615 174.600 0.165 0.000 1.030 155 S CA 1.726 60.067 58.200 0.235 0.000 1.002 155 S CB -0.289 63.112 63.200 0.335 0.000 0.829 155 S HN 0.680 nan 8.310 nan 0.000 0.467 156 E N 0.245 120.512 120.200 0.113 0.000 2.150 156 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 156 E C 2.023 178.659 176.600 0.059 0.000 0.985 156 E CA 1.357 57.806 56.400 0.081 0.000 0.814 156 E CB -0.018 29.722 29.700 0.067 0.000 0.752 156 E HN 0.574 nan 8.360 nan 0.000 0.466 157 V N -2.189 117.760 119.914 0.058 0.000 3.644 157 V HA 0.099 4.218 4.120 -0.002 0.000 0.267 157 V C 0.111 176.269 176.094 0.107 0.000 1.277 157 V CA -0.023 62.311 62.300 0.057 0.000 1.096 157 V CB -0.221 31.622 31.823 0.033 0.000 0.828 157 V HN 0.068 nan 8.190 nan 0.000 0.446 158 Y N 3.931 124.207 120.300 -0.040 0.000 2.402 158 Y HA 0.682 5.231 4.550 -0.002 0.000 0.332 158 Y C -2.514 173.383 175.900 -0.005 0.000 0.960 158 Y CA -2.907 55.176 58.100 -0.029 0.000 1.228 158 Y CB 2.443 40.834 38.460 -0.114 0.000 1.120 158 Y HN 0.082 nan 8.280 nan 0.000 0.491 159 P HA 0.180 nan 4.420 nan 0.000 0.227 159 P C -1.288 175.568 177.300 -0.741 0.000 1.801 159 P CA 0.476 63.309 63.100 -0.446 0.000 0.971 159 P CB -0.113 31.321 31.700 -0.443 0.000 1.653 160 H N -2.170 116.715 119.070 -0.308 0.000 2.985 160 H HA 0.372 4.926 4.556 -0.002 0.000 0.360 160 H C 0.081 175.535 175.328 0.211 0.000 1.221 160 H CA -0.723 55.246 56.048 -0.132 0.000 1.121 160 H CB 1.408 30.992 29.762 -0.296 0.000 1.854 160 H HN -0.202 nan 8.280 nan 0.000 0.551 161 S N 1.315 117.226 115.700 0.352 0.000 2.568 161 S HA 0.283 4.752 4.470 -0.002 0.000 0.282 161 S C -0.723 174.195 174.600 0.530 0.000 1.338 161 S CA 0.070 58.460 58.200 0.317 0.000 1.045 161 S CB -0.163 63.169 63.200 0.221 0.000 0.873 161 S HN 0.426 nan 8.310 nan 0.000 0.516 162 F N -1.328 118.746 119.950 0.206 0.000 2.789 162 F HA 0.890 5.415 4.527 -0.003 0.000 0.319 162 F C -0.024 175.593 175.800 -0.306 0.000 1.168 162 F CA -1.174 56.895 58.000 0.116 0.000 0.934 162 F CB 0.785 39.833 39.000 0.080 0.000 1.375 162 F HN 0.643 nan 8.300 nan 0.000 0.480 163 G N -0.324 108.059 108.800 -0.695 0.000 2.630 163 G HA2 0.690 4.648 3.960 -0.002 0.000 0.296 163 G HA3 0.690 4.648 3.960 -0.002 0.000 0.296 163 G C -1.757 172.681 174.900 -0.771 0.000 1.285 163 G CA -0.694 43.329 45.100 -1.794 0.000 0.958 163 G HN 1.451 nan 8.290 nan 0.000 0.479 164 V N -1.812 117.684 119.914 -0.697 0.000 2.656 164 V HA 0.798 4.917 4.120 -0.002 0.000 0.307 164 V C -0.630 175.309 176.094 -0.258 0.000 1.051 164 V CA -1.440 60.669 62.300 -0.319 0.000 0.893 164 V CB 1.556 33.242 31.823 -0.228 0.000 0.999 164 V HN 0.692 nan 8.190 nan 0.000 0.426 165 K N 5.326 125.638 120.400 -0.148 0.000 2.234 165 K HA 0.648 4.966 4.320 -0.002 0.000 0.277 165 K C -0.474 176.059 176.600 -0.112 0.000 1.038 165 K CA -0.368 55.861 56.287 -0.097 0.000 0.888 165 K CB 1.032 33.503 32.500 -0.048 0.000 1.091 165 K HN 0.794 nan 8.250 nan 0.000 0.467 166 M N 6.100 125.628 119.600 -0.120 0.000 2.472 166 M HA 0.426 4.904 4.480 -0.002 0.000 0.331 166 M C -2.247 173.964 176.300 -0.148 0.000 1.170 166 M CA -2.830 52.394 55.300 -0.126 0.000 1.009 166 M CB 1.125 33.642 32.600 -0.140 0.000 1.672 166 M HN 0.504 nan 8.290 nan 0.000 0.453 167 P HA 0.315 nan 4.420 nan 0.000 0.274 167 P C -2.755 174.359 177.300 -0.310 0.000 1.246 167 P CA -1.264 61.635 63.100 -0.335 0.000 0.795 167 P CB -0.617 30.635 31.700 -0.746 0.000 1.006 168 P HA 0.179 nan 4.420 nan 0.000 0.275 168 P C -1.017 175.988 177.300 -0.492 0.000 1.227 168 P CA 0.336 63.292 63.100 -0.239 0.000 0.781 168 P CB 0.233 31.804 31.700 -0.214 0.000 0.906 169 Y N 0.618 120.826 120.300 -0.154 0.000 2.567 169 Y HA 0.456 5.005 4.550 -0.002 0.000 0.333 169 Y C 0.921 176.301 175.900 -0.867 0.000 1.106 169 Y CA -0.453 57.435 58.100 -0.353 0.000 1.157 169 Y CB 1.123 39.483 38.460 -0.167 0.000 1.277 169 Y HN 0.225 nan 8.280 nan 0.000 0.490 170 F N -0.483 119.400 119.950 -0.111 0.000 2.838 170 F HA 0.197 4.723 4.527 -0.003 0.000 0.329 170 F C -0.558 175.173 175.800 -0.115 0.000 1.116 170 F CA -0.480 57.476 58.000 -0.072 0.000 1.155 170 F CB 0.818 39.792 39.000 -0.043 0.000 1.106 170 F HN 0.446 nan 8.300 nan 0.000 0.538 171 D N -1.489 118.808 120.400 -0.172 0.000 2.655 171 D HA 0.133 4.771 4.640 -0.002 0.000 0.229 171 D C 0.354 176.616 176.300 -0.063 0.000 1.229 171 D CA -0.530 53.472 54.000 0.003 0.000 0.807 171 D CB 0.735 41.609 40.800 0.125 0.000 1.514 171 D HN -0.001 nan 8.370 nan 0.000 0.444 172 F N 0.619 120.535 119.950 -0.056 0.000 2.234 172 F HA -0.077 4.448 4.527 -0.003 0.000 0.299 172 F C 2.754 178.558 175.800 0.008 0.000 1.087 172 F CA 0.938 58.995 58.000 0.096 0.000 1.340 172 F CB 0.149 39.228 39.000 0.132 0.000 1.031 172 F HN 0.561 nan 8.300 nan 0.000 0.500 173 A N -0.143 122.771 122.820 0.156 0.000 1.908 173 A HA -0.260 4.058 4.320 -0.002 0.000 0.218 173 A C 1.615 179.127 177.584 -0.121 0.000 1.181 173 A CA 2.018 54.059 52.037 0.006 0.000 0.627 173 A CB -1.051 17.938 19.000 -0.018 0.000 0.818 173 A HN 0.409 nan 8.150 nan 0.000 0.445 174 H N -2.026 117.000 119.070 -0.073 0.000 2.395 174 H HA 0.024 4.578 4.556 -0.002 0.000 0.299 174 H C 1.714 176.827 175.328 -0.359 0.000 1.070 174 H CA 1.780 57.754 56.048 -0.124 0.000 1.356 174 H CB -0.238 29.508 29.762 -0.027 0.000 1.401 174 H HN 0.496 nan 8.280 nan 0.000 0.524 175 F N 1.084 120.921 119.950 -0.190 0.000 2.095 175 F HA -0.215 4.311 4.527 -0.003 0.000 0.298 175 F C 2.119 177.646 175.800 -0.454 0.000 1.104 175 F CA 1.255 58.972 58.000 -0.472 0.000 1.232 175 F CB -0.597 38.088 39.000 -0.525 0.000 0.987 175 F HN 0.181 nan 8.300 nan 0.000 0.475 176 D N -0.047 120.281 120.400 -0.120 0.000 2.097 176 D HA -0.138 4.501 4.640 -0.002 0.000 0.195 176 D C 2.388 178.546 176.300 -0.238 0.000 0.989 176 D CA 1.600 55.504 54.000 -0.161 0.000 0.827 176 D CB -0.698 40.041 40.800 -0.102 0.000 0.966 176 D HN 0.213 nan 8.370 nan 0.000 0.456 177 A N 1.016 123.622 122.820 -0.357 0.000 1.902 177 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 177 A C 2.306 179.437 177.584 -0.755 0.000 1.181 177 A CA 2.361 54.037 52.037 -0.603 0.000 0.623 177 A CB -0.737 17.746 19.000 -0.861 0.000 0.818 177 A HN 0.242 nan 8.150 nan 0.000 0.443 178 A N -0.154 122.252 122.820 -0.690 0.000 1.877 178 A HA 0.178 4.497 4.320 -0.002 0.000 0.216 178 A C 2.523 180.137 177.584 0.050 0.000 1.186 178 A CA 2.105 53.989 52.037 -0.255 0.000 0.620 178 A CB -1.073 17.966 19.000 0.065 0.000 0.822 178 A HN 1.071 nan 8.150 nan 0.000 0.443 179 A N -0.578 122.293 122.820 0.084 0.000 1.933 179 A HA -0.184 4.134 4.320 -0.002 0.000 0.218 179 A C 2.065 179.658 177.584 0.014 0.000 1.175 179 A CA 1.838 53.954 52.037 0.132 0.000 0.628 179 A CB -0.487 18.511 19.000 -0.003 0.000 0.814 179 A HN 0.532 nan 8.150 nan 0.000 0.444 180 E N 0.394 120.547 120.200 -0.078 0.000 2.058 180 E HA -0.202 4.146 4.350 -0.002 0.000 0.194 180 E C 1.917 178.488 176.600 -0.049 0.000 0.997 180 E CA 1.646 57.994 56.400 -0.086 0.000 0.801 180 E CB -0.314 29.307 29.700 -0.131 0.000 0.746 180 E HN 0.664 nan 8.360 nan 0.000 0.450 181 I N 0.818 121.366 120.570 -0.038 0.000 2.142 181 I HA -0.314 3.855 4.170 -0.002 0.000 0.240 181 I C 2.635 178.878 176.117 0.209 0.000 1.078 181 I CA 0.918 62.268 61.300 0.084 0.000 1.343 181 I CB -0.292 37.777 38.000 0.115 0.000 1.046 181 I HN 0.102 nan 8.210 nan 0.000 0.405 182 L N 0.377 121.702 121.223 0.169 0.000 2.131 182 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 182 L C 1.989 178.942 176.870 0.137 0.000 1.092 182 L CA 1.082 56.028 54.840 0.178 0.000 0.759 182 L CB -0.764 41.343 42.059 0.080 0.000 0.903 182 L HN 0.332 nan 8.230 nan 0.000 0.435 183 N N 0.152 118.885 118.700 0.054 0.000 2.512 183 N HA -0.128 4.610 4.740 -0.002 0.000 0.183 183 N C 1.481 176.947 175.510 -0.073 0.000 1.073 183 N CA 0.733 53.778 53.050 -0.009 0.000 0.911 183 N CB -0.004 38.465 38.487 -0.030 0.000 0.964 183 N HN 0.464 nan 8.380 nan 0.000 0.447 184 E N -0.817 119.299 120.200 -0.140 0.000 2.427 184 E HA -0.016 4.333 4.350 -0.002 0.000 0.196 184 E C -0.498 175.731 176.600 -0.619 0.000 1.028 184 E CA 0.458 56.606 56.400 -0.419 0.000 0.864 184 E CB 0.090 29.414 29.700 -0.626 0.000 0.813 184 E HN 0.232 nan 8.360 nan 0.000 0.514 185 F N 0.531 120.459 119.950 -0.037 0.000 2.359 185 F HA 0.254 4.779 4.527 -0.003 0.000 0.369 185 F C -1.843 173.907 175.800 -0.084 0.000 1.084 185 F CA -2.645 55.329 58.000 -0.043 0.000 1.096 185 F CB 1.514 40.490 39.000 -0.041 0.000 1.335 185 F HN -0.127 nan 8.300 nan 0.000 0.457 186 P HA -0.129 nan 4.420 nan 0.000 0.226 186 P C 1.119 178.415 177.300 -0.007 0.000 1.153 186 P CA 1.161 64.266 63.100 0.008 0.000 0.777 186 P CB 0.256 31.958 31.700 0.003 0.000 0.794 187 Q N -0.667 119.140 119.800 0.012 0.000 2.297 187 Q HA 0.009 4.348 4.340 -0.002 0.000 0.204 187 Q C 0.258 176.016 176.000 -0.403 0.000 0.962 187 Q CA 0.417 56.187 55.803 -0.055 0.000 0.879 187 Q CB -0.103 28.721 28.738 0.144 0.000 0.947 187 Q HN 0.089 nan 8.270 nan 0.000 0.462 188 V N 2.463 122.085 119.914 -0.487 0.000 2.364 188 V HA -0.024 4.094 4.120 -0.002 0.000 0.252 188 V C 0.720 176.608 176.094 -0.344 0.000 1.075 188 V CA 0.410 62.304 62.300 -0.677 0.000 1.033 188 V CB 0.788 32.316 31.823 -0.492 0.000 1.116 188 V HN 0.284 nan 8.190 nan 0.000 0.488 189 Q N 3.506 123.136 119.800 -0.283 0.000 2.352 189 Q HA 0.245 4.584 4.340 -0.002 0.000 0.212 189 Q C 0.006 176.027 176.000 0.036 0.000 0.888 189 Q CA 0.373 56.144 55.803 -0.054 0.000 0.934 189 Q CB 0.978 29.756 28.738 0.068 0.000 1.093 189 Q HN 0.807 nan 8.270 nan 0.000 0.523 190 F N -1.633 118.166 119.950 -0.250 0.000 2.613 190 F HA 0.684 5.209 4.527 -0.003 0.000 0.310 190 F C -1.033 174.532 175.800 -0.391 0.000 1.085 190 F CA -1.551 56.220 58.000 -0.382 0.000 0.945 190 F CB 1.074 39.600 39.000 -0.791 0.000 1.298 190 F HN -0.266 nan 8.300 nan 0.000 0.455 191 I N 2.192 122.632 120.570 -0.217 0.000 2.418 191 I HA 0.334 4.503 4.170 -0.002 0.000 0.287 191 I C -0.803 175.237 176.117 -0.129 0.000 1.008 191 I CA -0.680 60.461 61.300 -0.266 0.000 1.104 191 I CB 2.262 40.090 38.000 -0.286 0.000 1.264 191 I HN 0.669 nan 8.210 nan 0.000 0.438 192 T N 4.972 119.461 114.554 -0.108 0.000 2.733 192 T HA 0.307 4.656 4.350 -0.002 0.000 0.294 192 T C -0.461 174.233 174.700 -0.011 0.000 0.956 192 T CA -0.222 61.896 62.100 0.031 0.000 0.987 192 T CB 0.305 69.233 68.868 0.099 0.000 0.920 192 T HN 0.526 nan 8.240 nan 0.000 0.470 193 C N 5.779 125.109 119.300 0.050 0.000 2.322 193 C HA 0.751 5.209 4.460 -0.002 0.000 0.324 193 C C 0.256 175.320 174.990 0.125 0.000 1.249 193 C CA -1.086 57.974 59.018 0.071 0.000 1.453 193 C CB -1.333 26.482 27.740 0.126 0.000 2.145 193 C HN 0.932 nan 8.230 nan 0.000 0.466 194 I N 0.744 121.379 120.570 0.107 0.000 3.074 194 I HA 0.626 4.794 4.170 -0.002 0.000 0.310 194 I C -0.394 175.748 176.117 0.041 0.000 1.153 194 I CA -0.544 60.793 61.300 0.061 0.000 0.993 194 I CB 1.196 39.241 38.000 0.075 0.000 1.237 194 I HN 0.389 nan 8.210 nan 0.000 0.443 195 N N 1.389 120.091 118.700 0.002 0.000 2.294 195 N HA 0.232 4.970 4.740 -0.002 0.000 0.248 195 N C -0.112 175.418 175.510 0.033 0.000 1.300 195 N CA -0.039 53.012 53.050 0.001 0.000 0.925 195 N CB 0.976 39.435 38.487 -0.047 0.000 1.188 195 N HN 0.776 nan 8.380 nan 0.000 0.512 196 S N 0.143 115.867 115.700 0.039 0.000 2.563 196 S HA 0.070 4.538 4.470 -0.002 0.000 0.269 196 S C 0.562 175.217 174.600 0.091 0.000 1.364 196 S CA -0.149 58.091 58.200 0.067 0.000 1.010 196 S CB 0.108 63.337 63.200 0.049 0.000 0.877 196 S HN 0.337 nan 8.310 nan 0.000 0.549 197 I N 2.150 122.793 120.570 0.122 0.000 2.363 197 I HA 0.181 4.350 4.170 -0.002 0.000 0.292 197 I C 1.237 177.418 176.117 0.107 0.000 1.075 197 I CA -0.247 61.156 61.300 0.172 0.000 1.333 197 I CB -0.115 37.996 38.000 0.185 0.000 1.415 197 I HN 0.644 nan 8.210 nan 0.000 0.502 198 G N 4.701 113.579 108.800 0.131 0.000 2.483 198 G HA2 0.031 3.989 3.960 -0.002 0.000 0.248 198 G HA3 0.031 3.989 3.960 -0.002 0.000 0.248 198 G C 0.489 175.437 174.900 0.081 0.000 1.248 198 G CA -0.290 44.866 45.100 0.094 0.000 0.838 198 G HN 0.847 nan 8.290 nan 0.000 0.566 199 N N -0.516 118.238 118.700 0.089 0.000 2.725 199 N HA -0.146 4.592 4.740 -0.002 0.000 0.251 199 N C 0.906 176.513 175.510 0.163 0.000 1.031 199 N CA 1.062 54.212 53.050 0.167 0.000 0.720 199 N CB -1.006 37.572 38.487 0.152 0.000 0.930 199 N HN 0.939 nan 8.380 nan 0.000 0.543 200 G N -0.276 108.539 108.800 0.024 0.000 2.634 200 G HA2 0.485 4.444 3.960 -0.002 0.000 0.255 200 G HA3 0.485 4.444 3.960 -0.002 0.000 0.255 200 G C -0.088 174.699 174.900 -0.189 0.000 1.205 200 G CA -0.374 44.674 45.100 -0.087 0.000 0.884 200 G HN 0.248 nan 8.290 nan 0.000 0.549 201 L N 0.909 121.954 121.223 -0.296 0.000 2.504 201 L HA 0.464 4.802 4.340 -0.002 0.000 0.265 201 L C -0.541 176.153 176.870 -0.294 0.000 0.975 201 L CA -0.487 54.089 54.840 -0.441 0.000 0.864 201 L CB 1.886 43.514 42.059 -0.718 0.000 1.212 201 L HN 0.285 nan 8.230 nan 0.000 0.416 202 V N 6.139 125.908 119.914 -0.241 0.000 2.465 202 V HA 0.485 4.603 4.120 -0.002 0.000 0.279 202 V C 0.217 176.225 176.094 -0.143 0.000 1.045 202 V CA -0.179 62.021 62.300 -0.167 0.000 0.938 202 V CB 1.463 33.208 31.823 -0.131 0.000 0.986 202 V HN 0.573 nan 8.190 nan 0.000 0.467 203 I N 3.406 123.912 120.570 -0.106 0.000 2.498 203 I HA 0.363 4.531 4.170 -0.002 0.000 0.290 203 I C -0.728 175.357 176.117 -0.053 0.000 1.032 203 I CA -0.613 60.636 61.300 -0.084 0.000 1.073 203 I CB 2.103 40.053 38.000 -0.083 0.000 1.251 203 I HN 0.477 nan 8.210 nan 0.000 0.426 204 D N 4.728 125.102 120.400 -0.044 0.000 2.339 204 D HA 0.348 4.987 4.640 -0.002 0.000 0.241 204 D C 0.853 177.139 176.300 -0.024 0.000 1.183 204 D CA -0.080 53.903 54.000 -0.028 0.000 0.859 204 D CB 1.898 42.683 40.800 -0.024 0.000 1.067 204 D HN 0.652 nan 8.370 nan 0.000 0.484 205 A N 4.144 126.953 122.820 -0.019 0.000 1.933 205 A HA -0.192 4.126 4.320 -0.002 0.000 0.218 205 A C 1.915 179.491 177.584 -0.013 0.000 1.175 205 A CA 1.545 53.572 52.037 -0.016 0.000 0.628 205 A CB -0.445 18.547 19.000 -0.013 0.000 0.814 205 A HN 0.741 nan 8.150 nan 0.000 0.444 206 E N -0.489 119.704 120.200 -0.011 0.000 2.051 206 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 206 E C 1.919 178.513 176.600 -0.009 0.000 0.991 206 E CA 1.881 58.276 56.400 -0.008 0.000 0.799 206 E CB -0.087 29.609 29.700 -0.006 0.000 0.748 206 E HN 0.732 nan 8.360 nan 0.000 0.449 207 T N -2.709 111.839 114.554 -0.011 0.000 3.060 207 T HA 0.116 4.464 4.350 -0.002 0.000 0.249 207 T C 0.218 174.910 174.700 -0.013 0.000 1.079 207 T CA 0.431 62.525 62.100 -0.010 0.000 1.013 207 T CB -0.009 68.853 68.868 -0.010 0.000 0.975 207 T HN 0.287 nan 8.240 nan 0.000 0.518 208 E N 0.499 120.689 120.200 -0.016 0.000 2.586 208 E HA -0.145 4.203 4.350 -0.002 0.000 0.259 208 E C -0.721 175.865 176.600 -0.024 0.000 1.107 208 E CA 0.361 56.749 56.400 -0.019 0.000 0.754 208 E CB -1.964 27.728 29.700 -0.014 0.000 1.335 208 E HN 0.583 nan 8.360 nan 0.000 0.411 209 S N -0.371 115.312 115.700 -0.028 0.000 2.570 209 S HA 0.567 5.035 4.470 -0.002 0.000 0.286 209 S C 0.238 174.810 174.600 -0.047 0.000 1.099 209 S CA -0.509 57.672 58.200 -0.031 0.000 0.913 209 S CB 2.326 65.514 63.200 -0.021 0.000 1.085 209 S HN 0.366 nan 8.310 nan 0.000 0.480 210 V N 0.797 120.677 119.914 -0.057 0.000 3.237 210 V HA 0.398 4.517 4.120 -0.002 0.000 0.305 210 V C 1.085 177.144 176.094 -0.059 0.000 1.096 210 V CA 0.133 62.385 62.300 -0.081 0.000 1.130 210 V CB 0.499 32.264 31.823 -0.096 0.000 1.048 210 V HN 0.945 nan 8.190 nan 0.000 0.484 211 V N 0.522 120.395 119.914 -0.068 0.000 3.528 211 V HA 0.459 4.578 4.120 -0.002 0.000 0.294 211 V C 0.549 176.617 176.094 -0.042 0.000 1.404 211 V CA 0.640 62.909 62.300 -0.051 0.000 1.065 211 V CB -0.908 30.879 31.823 -0.061 0.000 0.904 211 V HN 0.910 nan 8.190 nan 0.000 0.435 212 I N -2.930 117.615 120.570 -0.043 0.000 2.828 212 I HA 0.584 4.753 4.170 -0.002 0.000 0.302 212 I C 0.813 176.928 176.117 -0.003 0.000 1.101 212 I CA -0.928 60.360 61.300 -0.020 0.000 1.031 212 I CB 2.339 40.323 38.000 -0.026 0.000 1.231 212 I HN -0.066 nan 8.210 nan 0.000 0.427 213 K N 2.528 122.935 120.400 0.013 0.000 2.044 213 K HA 0.265 4.584 4.320 -0.002 0.000 0.204 213 K C -1.542 175.076 176.600 0.030 0.000 1.049 213 K CA 0.420 56.718 56.287 0.019 0.000 0.945 213 K CB -0.800 31.713 32.500 0.021 0.000 0.724 213 K HN 0.549 nan 8.250 nan 0.000 0.440 214 P HA 0.034 nan 4.420 nan 0.000 0.272 214 P C -1.140 176.200 177.300 0.066 0.000 1.230 214 P CA 0.310 63.436 63.100 0.043 0.000 0.788 214 P CB 0.535 32.259 31.700 0.040 0.000 0.949 215 K N 0.951 121.392 120.400 0.067 0.000 3.077 215 K HA -0.268 4.051 4.320 -0.002 0.000 0.264 215 K C -0.179 176.542 176.600 0.203 0.000 1.008 215 K CA 0.502 56.846 56.287 0.096 0.000 0.740 215 K CB -1.598 30.959 32.500 0.095 0.000 1.273 215 K HN 0.448 nan 8.250 nan 0.000 0.477 216 Q N -2.755 117.137 119.800 0.154 0.000 2.480 216 Q HA -0.269 4.070 4.340 -0.002 0.000 0.265 216 Q C 0.869 176.966 176.000 0.162 0.000 1.072 216 Q CA 1.868 57.782 55.803 0.185 0.000 1.018 216 Q CB -1.932 26.960 28.738 0.256 0.000 1.433 216 Q HN 0.958 nan 8.270 nan 0.000 0.513 217 G N -2.709 106.144 108.800 0.089 0.000 2.195 217 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.246 217 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.246 217 G C -0.085 174.750 174.900 -0.110 0.000 0.984 217 G CA -0.171 44.900 45.100 -0.048 0.000 0.633 217 G HN 0.313 nan 8.290 nan 0.000 0.525 218 F N 1.700 121.630 119.950 -0.034 0.000 2.467 218 F HA 0.546 5.072 4.527 -0.002 0.000 0.362 218 F C 1.167 176.944 175.800 -0.039 0.000 1.090 218 F CA 0.964 58.940 58.000 -0.040 0.000 1.202 218 F CB 1.476 40.457 39.000 -0.033 0.000 1.113 218 F HN 0.361 nan 8.300 nan 0.000 0.541 219 G N 1.211 110.058 108.800 0.077 0.000 2.649 219 G HA2 0.521 4.480 3.960 -0.002 0.000 0.290 219 G HA3 0.521 4.480 3.960 -0.002 0.000 0.290 219 G C -0.916 173.989 174.900 0.008 0.000 1.426 219 G CA -0.665 44.457 45.100 0.037 0.000 0.794 219 G HN 0.824 nan 8.290 nan 0.000 0.483 220 G N -0.714 108.091 108.800 0.008 0.000 2.403 220 G HA2 0.506 4.465 3.960 -0.002 0.000 0.259 220 G HA3 0.506 4.465 3.960 -0.002 0.000 0.259 220 G C -0.057 174.832 174.900 -0.019 0.000 1.244 220 G CA -0.371 44.735 45.100 0.009 0.000 0.849 220 G HN 0.565 nan 8.290 nan 0.000 0.532 221 L N 1.856 123.068 121.223 -0.018 0.000 2.312 221 L HA 0.656 4.995 4.340 -0.002 0.000 0.281 221 L C 0.952 177.862 176.870 0.068 0.000 1.070 221 L CA -0.494 54.327 54.840 -0.031 0.000 0.805 221 L CB 1.546 43.530 42.059 -0.126 0.000 1.174 221 L HN 0.648 nan 8.230 nan 0.000 0.434 222 G N 0.358 109.227 108.800 0.114 0.000 2.816 222 G HA2 0.727 4.685 3.960 -0.002 0.000 0.288 222 G HA3 0.727 4.685 3.960 -0.002 0.000 0.288 222 G C -0.221 174.833 174.900 0.256 0.000 1.334 222 G CA -0.173 45.026 45.100 0.164 0.000 0.978 222 G HN 0.951 nan 8.290 nan 0.000 0.493 223 G N -0.320 108.631 108.800 0.251 0.000 2.488 223 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.237 223 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.237 223 G C 1.076 176.184 174.900 0.348 0.000 1.209 223 G CA 0.441 45.761 45.100 0.367 0.000 0.929 223 G HN 0.792 nan 8.290 nan 0.000 0.578 224 R N -0.660 119.958 120.500 0.197 0.000 2.152 224 R HA -0.014 4.325 4.340 -0.002 0.000 0.232 224 R C 2.345 178.656 176.300 0.019 0.000 1.117 224 R CA 1.840 57.943 56.100 0.006 0.000 0.981 224 R CB -0.342 29.805 30.300 -0.254 0.000 0.870 224 R HN 0.568 nan 8.270 nan 0.000 0.451 225 Y N 0.470 120.817 120.300 0.079 0.000 2.193 225 Y HA -0.217 4.332 4.550 -0.002 0.000 0.285 225 Y C 2.367 178.327 175.900 0.101 0.000 1.166 225 Y CA 1.574 59.717 58.100 0.072 0.000 1.181 225 Y CB -0.336 38.160 38.460 0.060 0.000 0.976 225 Y HN -0.015 nan 8.280 nan 0.000 0.520 226 V N -2.883 117.203 119.914 0.286 0.000 3.621 226 V HA 0.084 4.202 4.120 -0.002 0.000 0.285 226 V C 1.786 178.002 176.094 0.203 0.000 1.346 226 V CA 0.190 62.633 62.300 0.239 0.000 1.104 226 V CB -0.360 31.598 31.823 0.224 0.000 0.913 226 V HN 0.240 nan 8.190 nan 0.000 0.432 227 L N 1.794 123.129 121.223 0.187 0.000 1.989 227 L HA 0.061 4.400 4.340 -0.002 0.000 0.211 227 L C -0.075 176.853 176.870 0.097 0.000 1.071 227 L CA 2.737 57.672 54.840 0.158 0.000 0.749 227 L CB -1.604 40.544 42.059 0.148 0.000 0.890 227 L HN 0.280 nan 8.230 nan 0.000 0.431 228 P HA -0.089 nan 4.420 nan 0.000 0.217 228 P C 1.608 178.974 177.300 0.110 0.000 1.150 228 P CA 1.661 64.814 63.100 0.088 0.000 0.832 228 P CB -0.138 31.624 31.700 0.104 0.000 0.787 229 T N -0.543 114.103 114.554 0.153 0.000 2.708 229 T HA -0.122 4.226 4.350 -0.002 0.000 0.266 229 T C 1.899 176.672 174.700 0.120 0.000 1.037 229 T CA 1.651 63.848 62.100 0.162 0.000 1.146 229 T CB -0.922 68.081 68.868 0.225 0.000 0.865 229 T HN 0.034 nan 8.240 nan 0.000 0.435 230 A N 1.320 124.217 122.820 0.127 0.000 1.877 230 A HA -0.009 4.309 4.320 -0.002 0.000 0.216 230 A C 2.309 179.921 177.584 0.048 0.000 1.186 230 A CA 1.268 53.389 52.037 0.140 0.000 0.620 230 A CB -0.895 18.252 19.000 0.245 0.000 0.822 230 A HN 0.475 nan 8.150 nan 0.000 0.443 231 L N -0.802 120.377 121.223 -0.074 0.000 2.046 231 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 231 L C 3.117 179.950 176.870 -0.061 0.000 1.077 231 L CA 1.069 55.811 54.840 -0.163 0.000 0.747 231 L CB -0.649 41.304 42.059 -0.177 0.000 0.896 231 L HN 0.445 nan 8.230 nan 0.000 0.432 232 A N 0.202 123.026 122.820 0.006 0.000 1.883 232 A HA -0.231 4.087 4.320 -0.002 0.000 0.217 232 A C 2.125 179.659 177.584 -0.084 0.000 1.186 232 A CA 2.001 54.045 52.037 0.012 0.000 0.624 232 A CB -0.664 18.426 19.000 0.150 0.000 0.822 232 A HN 0.480 nan 8.150 nan 0.000 0.444 233 N N -0.051 118.678 118.700 0.049 0.000 2.106 233 N HA -0.117 4.621 4.740 -0.002 0.000 0.188 233 N C 1.827 177.442 175.510 0.175 0.000 1.029 233 N CA 1.609 54.745 53.050 0.144 0.000 0.848 233 N CB -0.299 38.378 38.487 0.317 0.000 1.007 233 N HN 0.265 nan 8.380 nan 0.000 0.423 234 V N 2.373 122.365 119.914 0.130 0.000 2.252 234 V HA -0.258 3.861 4.120 -0.002 0.000 0.249 234 V C 2.280 178.421 176.094 0.079 0.000 1.056 234 V CA 1.626 64.004 62.300 0.129 0.000 1.022 234 V CB -0.702 31.176 31.823 0.091 0.000 0.641 234 V HN 0.448 nan 8.190 nan 0.000 0.445 235 N N -0.060 118.620 118.700 -0.034 0.000 2.188 235 N HA -0.153 4.585 4.740 -0.002 0.000 0.184 235 N C 1.880 177.308 175.510 -0.136 0.000 1.018 235 N CA 1.442 54.458 53.050 -0.057 0.000 0.858 235 N CB -0.006 38.424 38.487 -0.096 0.000 0.989 235 N HN 0.469 nan 8.380 nan 0.000 0.426 236 A N 0.327 122.908 122.820 -0.398 0.000 1.902 236 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 236 A C 1.818 179.040 177.584 -0.604 0.000 1.181 236 A CA 1.041 52.599 52.037 -0.799 0.000 0.623 236 A CB -0.812 17.038 19.000 -1.916 0.000 0.818 236 A HN 0.328 nan 8.150 nan 0.000 0.443 237 F N -2.350 117.458 119.950 -0.237 0.000 2.293 237 F HA -0.007 4.519 4.527 -0.003 0.000 0.297 237 F C 2.114 177.884 175.800 -0.050 0.000 1.089 237 F CA 1.011 58.948 58.000 -0.104 0.000 1.377 237 F CB -0.723 38.263 39.000 -0.023 0.000 1.051 237 F HN 0.389 nan 8.300 nan 0.000 0.511 238 Y N 1.405 121.730 120.300 0.041 0.000 2.114 238 Y HA -0.284 4.265 4.550 -0.002 0.000 0.282 238 Y C 2.465 178.336 175.900 -0.049 0.000 1.165 238 Y CA 1.747 59.844 58.100 -0.005 0.000 1.148 238 Y CB -0.371 38.072 38.460 -0.029 0.000 0.972 238 Y HN -0.100 nan 8.280 nan 0.000 0.504 239 R N -0.491 119.964 120.500 -0.075 0.000 2.075 239 R HA -0.076 4.262 4.340 -0.002 0.000 0.232 239 R C 2.277 178.461 176.300 -0.192 0.000 1.126 239 R CA 1.699 57.700 56.100 -0.164 0.000 0.963 239 R CB -0.214 30.007 30.300 -0.132 0.000 0.858 239 R HN 0.297 nan 8.270 nan 0.000 0.435 240 R N -0.980 119.409 120.500 -0.185 0.000 2.276 240 R HA 0.133 4.471 4.340 -0.002 0.000 0.196 240 R C 0.221 176.466 176.300 -0.091 0.000 0.961 240 R CA 0.252 56.257 56.100 -0.158 0.000 1.024 240 R CB 0.593 30.762 30.300 -0.219 0.000 0.940 240 R HN 0.105 nan 8.270 nan 0.000 0.480 241 C N 1.547 120.806 119.300 -0.068 0.000 3.276 241 C HA 0.273 4.732 4.460 -0.002 0.000 0.226 241 C C -1.488 173.442 174.990 -0.101 0.000 1.502 241 C CA -1.243 57.754 59.018 -0.035 0.000 1.488 241 C CB 0.963 28.739 27.740 0.060 0.000 2.014 241 C HN 0.263 nan 8.230 nan 0.000 0.492 242 P HA -0.053 nan 4.420 nan 0.000 0.225 242 P C 1.394 178.622 177.300 -0.121 0.000 1.148 242 P CA 1.350 64.332 63.100 -0.198 0.000 0.779 242 P CB 0.213 31.807 31.700 -0.177 0.000 0.780 243 G N -0.533 108.222 108.800 -0.076 0.000 2.920 243 G HA2 -0.011 3.947 3.960 -0.002 0.000 0.208 243 G HA3 -0.011 3.947 3.960 -0.002 0.000 0.208 243 G C 0.566 175.451 174.900 -0.025 0.000 1.159 243 G CA 0.027 45.100 45.100 -0.045 0.000 0.784 243 G HN 0.293 nan 8.290 nan 0.000 0.535 244 K N -0.464 119.922 120.400 -0.025 0.000 2.400 244 K HA 0.600 4.918 4.320 -0.002 0.000 0.246 244 K C -0.880 175.746 176.600 0.043 0.000 0.995 244 K CA -0.855 55.434 56.287 0.003 0.000 0.840 244 K CB 2.249 34.739 32.500 -0.017 0.000 1.293 244 K HN -0.060 nan 8.250 nan 0.000 0.445 245 L N 2.016 123.292 121.223 0.088 0.000 2.357 245 L HA 0.407 4.745 4.340 -0.002 0.000 0.273 245 L C -0.282 176.681 176.870 0.156 0.000 1.080 245 L CA -0.944 53.988 54.840 0.153 0.000 0.803 245 L CB 0.540 42.726 42.059 0.212 0.000 1.174 245 L HN 0.308 nan 8.230 nan 0.000 0.443 246 I N 1.866 122.575 120.570 0.231 0.000 2.404 246 I HA 0.375 4.544 4.170 -0.002 0.000 0.293 246 I C -0.494 175.855 176.117 0.386 0.000 0.992 246 I CA -0.375 61.063 61.300 0.229 0.000 1.149 246 I CB 1.366 39.504 38.000 0.229 0.000 1.315 246 I HN 0.238 nan 8.210 nan 0.000 0.446 247 F N 3.164 123.122 119.950 0.013 0.000 2.436 247 F HA 0.624 5.149 4.527 -0.003 0.000 0.340 247 F C 0.954 176.729 175.800 -0.042 0.000 1.113 247 F CA -1.360 56.590 58.000 -0.085 0.000 1.022 247 F CB 1.697 40.613 39.000 -0.139 0.000 1.128 247 F HN 0.467 nan 8.300 nan 0.000 0.466 248 G N 1.177 110.027 108.800 0.082 0.000 2.377 248 G HA2 0.457 4.416 3.960 -0.002 0.000 0.299 248 G HA3 0.457 4.416 3.960 -0.002 0.000 0.299 248 G C -1.422 173.395 174.900 -0.138 0.000 1.150 248 G CA -0.374 44.762 45.100 0.060 0.000 0.847 248 G HN 0.819 nan 8.290 nan 0.000 0.501 249 C N 1.222 120.507 119.300 -0.026 0.000 2.642 249 C HA 0.898 5.356 4.460 -0.002 0.000 0.344 249 C C 0.012 175.055 174.990 0.089 0.000 1.110 249 C CA 0.657 59.654 59.018 -0.035 0.000 1.298 249 C CB 0.320 28.073 27.740 0.022 0.000 1.827 249 C HN 1.946 nan 8.230 nan 0.000 0.467 250 G N 3.547 112.396 108.800 0.081 0.000 2.944 250 G HA2 0.491 4.449 3.960 -0.002 0.000 0.471 250 G HA3 0.491 4.449 3.960 -0.002 0.000 0.471 250 G C 0.511 175.580 174.900 0.281 0.000 1.388 250 G CA 0.499 45.713 45.100 0.190 0.000 1.087 250 G HN 2.512 nan 8.290 nan 0.000 0.596 251 G N -0.670 108.271 108.800 0.235 0.000 2.153 251 G HA2 0.015 3.974 3.960 -0.002 0.000 0.252 251 G HA3 0.015 3.974 3.960 -0.002 0.000 0.252 251 G C 0.515 175.625 174.900 0.351 0.000 0.994 251 G CA 0.658 45.952 45.100 0.323 0.000 0.698 251 G HN 1.833 nan 8.290 nan 0.000 0.521 252 V N 0.460 120.481 119.914 0.179 0.000 2.389 252 V HA 0.467 4.586 4.120 -0.002 0.000 0.264 252 V C 0.874 176.963 176.094 -0.010 0.000 1.049 252 V CA 0.154 62.544 62.300 0.150 0.000 0.932 252 V CB 0.647 32.520 31.823 0.083 0.000 1.011 252 V HN 0.325 nan 8.190 nan 0.000 0.475 253 Y N 2.247 122.579 120.300 0.054 0.000 2.423 253 Y HA 0.208 4.757 4.550 -0.001 0.000 0.257 253 Y C 1.313 177.204 175.900 -0.015 0.000 1.087 253 Y CA 0.247 58.349 58.100 0.004 0.000 1.258 253 Y CB 0.916 39.380 38.460 0.006 0.000 1.237 253 Y HN 0.711 nan 8.280 nan 0.000 0.517 254 T N -4.098 110.561 114.554 0.174 0.000 2.883 254 T HA 0.483 4.832 4.350 -0.002 0.000 0.296 254 T C 1.273 176.060 174.700 0.145 0.000 1.117 254 T CA -0.265 61.900 62.100 0.109 0.000 1.006 254 T CB 1.354 70.287 68.868 0.109 0.000 1.191 254 T HN 0.062 nan 8.240 nan 0.000 0.508 255 G N -0.137 108.737 108.800 0.123 0.000 2.450 255 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.220 255 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.220 255 G C 1.090 176.143 174.900 0.256 0.000 1.130 255 G CA 1.178 46.411 45.100 0.220 0.000 0.760 255 G HN 0.930 nan 8.290 nan 0.000 0.557 256 E N 0.366 120.674 120.200 0.180 0.000 2.051 256 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 256 E C 1.925 178.698 176.600 0.288 0.000 0.991 256 E CA 1.183 57.703 56.400 0.200 0.000 0.799 256 E CB -0.025 29.741 29.700 0.109 0.000 0.748 256 E HN 0.293 nan 8.360 nan 0.000 0.449 257 D N 0.360 120.911 120.400 0.251 0.000 2.133 257 D HA -0.198 4.441 4.640 -0.002 0.000 0.195 257 D C 1.825 178.338 176.300 0.356 0.000 0.997 257 D CA 1.433 55.603 54.000 0.283 0.000 0.840 257 D CB -0.407 40.563 40.800 0.284 0.000 0.947 257 D HN 0.310 nan 8.370 nan 0.000 0.452 258 A N 0.538 123.576 122.820 0.364 0.000 1.902 258 A HA -0.179 4.139 4.320 -0.002 0.000 0.217 258 A C 2.119 179.891 177.584 0.313 0.000 1.181 258 A CA 1.112 53.353 52.037 0.340 0.000 0.623 258 A CB -1.046 18.231 19.000 0.461 0.000 0.818 258 A HN 0.250 nan 8.150 nan 0.000 0.443 259 F N 0.801 120.877 119.950 0.210 0.000 2.126 259 F HA -0.195 4.330 4.527 -0.003 0.000 0.299 259 F C 1.896 177.804 175.800 0.181 0.000 1.096 259 F CA 1.805 59.927 58.000 0.204 0.000 1.255 259 F CB -0.281 38.772 39.000 0.087 0.000 0.997 259 F HN 0.156 nan 8.300 nan 0.000 0.479 260 L N -0.693 120.596 121.223 0.111 0.000 2.017 260 L HA -0.276 4.062 4.340 -0.002 0.000 0.208 260 L C 2.699 179.506 176.870 -0.105 0.000 1.073 260 L CA 1.528 56.344 54.840 -0.040 0.000 0.745 260 L CB -1.191 40.899 42.059 0.052 0.000 0.894 260 L HN 0.242 nan 8.230 nan 0.000 0.432 261 H N -0.500 118.553 119.070 -0.029 0.000 2.319 261 H HA -0.147 4.407 4.556 -0.003 0.000 0.299 261 H C 2.376 177.614 175.328 -0.149 0.000 1.092 261 H CA 1.945 57.956 56.048 -0.063 0.000 1.302 261 H CB 0.028 29.772 29.762 -0.030 0.000 1.373 261 H HN 0.161 nan 8.280 nan 0.000 0.497 262 V N 1.308 121.197 119.914 -0.042 0.000 2.343 262 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 262 V C 2.871 178.787 176.094 -0.298 0.000 1.051 262 V CA 1.244 63.419 62.300 -0.208 0.000 1.036 262 V CB -0.670 31.017 31.823 -0.227 0.000 0.654 262 V HN 0.260 nan 8.190 nan 0.000 0.451 263 L N 0.278 121.339 121.223 -0.270 0.000 2.079 263 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 263 L C 2.649 179.346 176.870 -0.287 0.000 1.081 263 L CA 1.634 56.310 54.840 -0.273 0.000 0.752 263 L CB -0.698 41.156 42.059 -0.341 0.000 0.896 263 L HN 0.381 nan 8.230 nan 0.000 0.433 264 A N -0.898 121.761 122.820 -0.269 0.000 2.067 264 A HA 0.099 4.417 4.320 -0.002 0.000 0.219 264 A C 1.779 179.103 177.584 -0.434 0.000 1.158 264 A CA 1.401 53.279 52.037 -0.265 0.000 0.661 264 A CB -0.336 18.543 19.000 -0.202 0.000 0.801 264 A HN 0.567 nan 8.150 nan 0.000 0.452 265 G N -3.048 105.426 108.800 -0.544 0.000 2.273 265 G HA2 0.276 4.235 3.960 -0.002 0.000 0.162 265 G HA3 0.276 4.235 3.960 -0.002 0.000 0.162 265 G C 0.273 174.971 174.900 -0.338 0.000 1.006 265 G CA 0.003 44.564 45.100 -0.899 0.000 0.704 265 G HN 1.337 nan 8.290 nan 0.000 0.487 266 A N 0.612 123.324 122.820 -0.181 0.000 2.477 266 A HA 0.730 5.048 4.320 -0.002 0.000 0.246 266 A C 1.417 178.913 177.584 -0.147 0.000 1.078 266 A CA 1.267 53.261 52.037 -0.071 0.000 0.770 266 A CB 0.611 19.594 19.000 -0.029 0.000 1.011 266 A HN 0.710 nan 8.150 nan 0.000 0.494 267 S N 1.450 117.095 115.700 -0.092 0.000 2.355 267 S HA 0.122 4.590 4.470 -0.002 0.000 0.216 267 S C 0.857 175.189 174.600 -0.446 0.000 1.037 267 S CA 0.630 58.710 58.200 -0.199 0.000 0.955 267 S CB -0.155 63.015 63.200 -0.050 0.000 0.877 267 S HN 0.730 nan 8.310 nan 0.000 0.488 268 M N 1.571 120.741 119.600 -0.716 0.000 2.537 268 M HA 0.505 4.984 4.480 -0.002 0.000 0.324 268 M C -0.958 174.969 176.300 -0.622 0.000 1.187 268 M CA -0.489 54.240 55.300 -0.950 0.000 0.993 268 M CB 1.429 32.961 32.600 -1.780 0.000 1.666 268 M HN -0.120 nan 8.290 nan 0.000 0.461 269 V N 2.458 122.044 119.914 -0.547 0.000 2.443 269 V HA 0.350 4.469 4.120 -0.002 0.000 0.293 269 V C -0.412 175.559 176.094 -0.204 0.000 1.021 269 V CA -0.804 61.265 62.300 -0.385 0.000 0.848 269 V CB 1.789 33.358 31.823 -0.423 0.000 0.998 269 V HN 0.784 nan 8.190 nan 0.000 0.424 270 Q N 3.059 122.761 119.800 -0.163 0.000 2.222 270 Q HA 0.743 5.081 4.340 -0.002 0.000 0.252 270 Q C -1.134 174.875 176.000 0.014 0.000 0.926 270 Q CA -0.765 55.013 55.803 -0.042 0.000 0.899 270 Q CB 2.818 31.525 28.738 -0.052 0.000 1.250 270 Q HN 0.553 nan 8.270 nan 0.000 0.441 271 V N 1.379 121.348 119.914 0.093 0.000 2.444 271 V HA 0.496 4.615 4.120 -0.002 0.000 0.294 271 V C 0.308 176.407 176.094 0.008 0.000 1.022 271 V CA -0.311 62.006 62.300 0.028 0.000 0.850 271 V CB 1.170 32.995 31.823 0.004 0.000 0.992 271 V HN 1.039 nan 8.190 nan 0.000 0.426 272 G N 2.439 111.218 108.800 -0.034 0.000 2.508 272 G HA2 0.091 4.050 3.960 -0.002 0.000 0.217 272 G HA3 0.091 4.050 3.960 -0.002 0.000 0.217 272 G C 1.193 176.091 174.900 -0.004 0.000 2.004 272 G CA 0.973 46.078 45.100 0.009 0.000 0.750 272 G HN 0.504 nan 8.290 nan 0.000 0.730 273 T N 2.211 116.762 114.554 -0.005 0.000 2.665 273 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 273 T C 2.681 177.340 174.700 -0.068 0.000 1.035 273 T CA 2.198 64.320 62.100 0.036 0.000 1.151 273 T CB -0.558 68.361 68.868 0.085 0.000 0.862 273 T HN 0.431 nan 8.240 nan 0.000 0.438 274 A N 1.050 123.634 122.820 -0.392 0.000 1.940 274 A HA -0.037 4.282 4.320 -0.002 0.000 0.219 274 A C 2.256 179.711 177.584 -0.214 0.000 1.176 274 A CA 1.482 53.256 52.037 -0.439 0.000 0.631 274 A CB -0.735 17.794 19.000 -0.785 0.000 0.814 274 A HN 0.438 nan 8.150 nan 0.000 0.446 275 L N -1.065 120.037 121.223 -0.201 0.000 2.093 275 L HA -0.142 4.196 4.340 -0.002 0.000 0.208 275 L C 2.321 179.152 176.870 -0.066 0.000 1.085 275 L CA 2.520 57.256 54.840 -0.174 0.000 0.755 275 L CB -0.816 41.154 42.059 -0.149 0.000 0.904 275 L HN 0.602 nan 8.230 nan 0.000 0.435 276 H N 0.024 119.034 119.070 -0.099 0.000 2.387 276 H HA -0.165 4.390 4.556 -0.003 0.000 0.299 276 H C 1.831 177.117 175.328 -0.071 0.000 1.099 276 H CA 2.243 58.230 56.048 -0.102 0.000 1.315 276 H CB 0.355 30.044 29.762 -0.122 0.000 1.380 276 H HN 0.580 nan 8.280 nan 0.000 0.513 277 E N -0.317 119.963 120.200 0.133 0.000 2.122 277 E HA -0.055 4.294 4.350 -0.002 0.000 0.190 277 E C 1.861 178.471 176.600 0.016 0.000 0.977 277 E CA 0.663 57.131 56.400 0.113 0.000 0.820 277 E CB 0.278 30.065 29.700 0.145 0.000 0.770 277 E HN 0.618 nan 8.360 nan 0.000 0.462 278 E N -0.087 120.091 120.200 -0.035 0.000 2.389 278 E HA 0.185 4.534 4.350 -0.002 0.000 0.199 278 E C 0.649 177.198 176.600 -0.085 0.000 0.978 278 E CA 0.212 56.576 56.400 -0.061 0.000 0.912 278 E CB 1.024 30.674 29.700 -0.084 0.000 0.907 278 E HN 0.182 nan 8.360 nan 0.000 0.494 279 G N 1.818 110.555 108.800 -0.105 0.000 2.796 279 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.571 279 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.571 279 G C -2.338 172.504 174.900 -0.097 0.000 1.370 279 G CA -0.496 44.550 45.100 -0.090 0.000 0.856 279 G HN -0.070 nan 8.290 nan 0.000 0.538 280 P HA 0.091 nan 4.420 nan 0.000 0.226 280 P C 1.932 179.281 177.300 0.081 0.000 1.153 280 P CA 2.075 65.234 63.100 0.099 0.000 0.777 280 P CB -0.095 31.700 31.700 0.158 0.000 0.794 281 A N -0.137 122.682 122.820 -0.002 0.000 2.125 281 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 281 A C 2.106 179.637 177.584 -0.087 0.000 1.156 281 A CA 0.842 52.872 52.037 -0.012 0.000 0.671 281 A CB -1.688 17.300 19.000 -0.021 0.000 0.794 281 A HN 0.210 nan 8.150 nan 0.000 0.459 282 I N -1.394 119.043 120.570 -0.222 0.000 2.315 282 I HA -0.301 3.867 4.170 -0.002 0.000 0.251 282 I C 1.884 177.744 176.117 -0.428 0.000 1.125 282 I CA 1.638 62.717 61.300 -0.369 0.000 1.392 282 I CB -0.136 37.541 38.000 -0.538 0.000 1.065 282 I HN 0.376 nan 8.210 nan 0.000 0.424 283 F N 1.194 121.055 119.950 -0.148 0.000 2.293 283 F HA -0.158 4.368 4.527 -0.002 0.000 0.300 283 F C 2.392 178.093 175.800 -0.165 0.000 1.086 283 F CA 1.212 59.091 58.000 -0.202 0.000 1.375 283 F CB -0.633 38.309 39.000 -0.096 0.000 1.045 283 F HN 0.137 nan 8.300 nan 0.000 0.516 284 E N -0.003 120.223 120.200 0.044 0.000 2.077 284 E HA -0.230 4.118 4.350 -0.002 0.000 0.193 284 E C 2.308 178.891 176.600 -0.029 0.000 0.989 284 E CA 1.034 57.446 56.400 0.019 0.000 0.800 284 E CB -0.226 29.484 29.700 0.018 0.000 0.746 284 E HN 0.355 nan 8.360 nan 0.000 0.452 285 R N 0.974 121.427 120.500 -0.079 0.000 2.066 285 R HA -0.100 4.238 4.340 -0.002 0.000 0.232 285 R C 2.391 178.617 176.300 -0.123 0.000 1.131 285 R CA 0.891 56.939 56.100 -0.088 0.000 0.955 285 R CB -0.158 30.083 30.300 -0.098 0.000 0.851 285 R HN 0.119 nan 8.270 nan 0.000 0.432 286 L N 0.505 121.571 121.223 -0.262 0.000 2.046 286 L HA -0.171 4.167 4.340 -0.002 0.000 0.208 286 L C 2.704 179.440 176.870 -0.224 0.000 1.077 286 L CA 1.963 56.556 54.840 -0.411 0.000 0.747 286 L CB -0.806 40.623 42.059 -1.049 0.000 0.896 286 L HN 0.465 nan 8.230 nan 0.000 0.432 287 T N -2.433 112.049 114.554 -0.120 0.000 2.777 287 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 287 T C 1.986 176.762 174.700 0.126 0.000 1.040 287 T CA 0.932 63.128 62.100 0.160 0.000 1.141 287 T CB -0.469 68.506 68.868 0.179 0.000 0.868 287 T HN 0.306 nan 8.240 nan 0.000 0.444 288 A N 2.013 124.867 122.820 0.056 0.000 1.877 288 A HA -0.121 4.197 4.320 -0.002 0.000 0.216 288 A C 2.330 179.945 177.584 0.051 0.000 1.186 288 A CA 1.764 53.830 52.037 0.048 0.000 0.620 288 A CB -0.788 18.225 19.000 0.021 0.000 0.822 288 A HN 0.673 nan 8.150 nan 0.000 0.443 289 E N -0.880 119.343 120.200 0.039 0.000 2.077 289 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 289 E C 1.947 178.598 176.600 0.085 0.000 0.989 289 E CA 1.191 57.618 56.400 0.045 0.000 0.800 289 E CB -0.238 29.480 29.700 0.031 0.000 0.746 289 E HN 0.488 nan 8.360 nan 0.000 0.452 290 L N 0.929 122.253 121.223 0.167 0.000 2.056 290 L HA -0.134 4.204 4.340 -0.002 0.000 0.207 290 L C 2.014 178.985 176.870 0.167 0.000 1.078 290 L CA 1.454 56.432 54.840 0.229 0.000 0.749 290 L CB -0.305 41.989 42.059 0.392 0.000 0.901 290 L HN 0.110 nan 8.230 nan 0.000 0.433 291 L N -0.613 120.701 121.223 0.152 0.000 2.083 291 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 291 L C 2.212 179.118 176.870 0.060 0.000 1.083 291 L CA 1.251 56.160 54.840 0.115 0.000 0.752 291 L CB -0.810 41.311 42.059 0.104 0.000 0.899 291 L HN 0.285 nan 8.230 nan 0.000 0.433 292 D N -0.396 120.026 120.400 0.036 0.000 2.117 292 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 292 D C 2.329 178.598 176.300 -0.052 0.000 0.987 292 D CA 1.176 55.173 54.000 -0.005 0.000 0.829 292 D CB -0.242 40.553 40.800 -0.009 0.000 0.961 292 D HN 0.109 nan 8.370 nan 0.000 0.460 293 V N 0.864 120.728 119.914 -0.084 0.000 2.343 293 V HA -0.245 3.873 4.120 -0.002 0.000 0.247 293 V C 2.499 178.448 176.094 -0.242 0.000 1.051 293 V CA 1.397 63.554 62.300 -0.239 0.000 1.036 293 V CB -0.424 31.162 31.823 -0.394 0.000 0.654 293 V HN 0.193 nan 8.190 nan 0.000 0.451 294 M N -0.127 119.424 119.600 -0.082 0.000 2.117 294 M HA -0.122 4.357 4.480 -0.002 0.000 0.262 294 M C 2.398 178.709 176.300 0.019 0.000 1.065 294 M CA 2.035 57.367 55.300 0.054 0.000 1.114 294 M CB -0.589 32.133 32.600 0.203 0.000 1.361 294 M HN 0.390 nan 8.290 nan 0.000 0.408 295 A N 0.663 123.483 122.820 -0.000 0.000 1.883 295 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 295 A C 2.116 179.662 177.584 -0.063 0.000 1.186 295 A CA 1.787 53.815 52.037 -0.016 0.000 0.624 295 A CB -0.613 18.383 19.000 -0.006 0.000 0.822 295 A HN 0.415 nan 8.150 nan 0.000 0.444 296 K N -0.492 119.854 120.400 -0.091 0.000 2.152 296 K HA -0.147 4.172 4.320 -0.002 0.000 0.206 296 K C 1.486 177.995 176.600 -0.151 0.000 1.048 296 K CA 1.713 57.932 56.287 -0.113 0.000 0.933 296 K CB -0.128 32.292 32.500 -0.132 0.000 0.721 296 K HN 0.433 nan 8.250 nan 0.000 0.447 297 K N -0.984 119.294 120.400 -0.204 0.000 2.358 297 K HA 0.084 4.403 4.320 -0.002 0.000 0.197 297 K C 0.602 176.937 176.600 -0.442 0.000 1.025 297 K CA 0.404 56.495 56.287 -0.327 0.000 1.104 297 K CB 1.120 33.393 32.500 -0.378 0.000 0.855 297 K HN 0.260 nan 8.250 nan 0.000 0.531 298 G N 1.448 110.097 108.800 -0.252 0.000 2.198 298 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.260 298 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.260 298 G C -0.526 174.284 174.900 -0.149 0.000 1.025 298 G CA 0.039 45.030 45.100 -0.182 0.000 0.769 298 G HN 0.199 nan 8.290 nan 0.000 0.507 299 Y N -0.085 120.236 120.300 0.035 0.000 2.304 299 Y HA 0.475 5.024 4.550 -0.003 0.000 0.328 299 Y C 1.621 177.595 175.900 0.123 0.000 1.123 299 Y CA -0.340 57.828 58.100 0.113 0.000 1.218 299 Y CB 1.174 39.736 38.460 0.170 0.000 1.207 299 Y HN 0.238 nan 8.280 nan 0.000 0.495 300 Q N 0.829 120.815 119.800 0.309 0.000 2.396 300 Q HA 0.105 4.443 4.340 -0.002 0.000 0.220 300 Q C 0.140 176.255 176.000 0.191 0.000 0.900 300 Q CA 0.735 56.657 55.803 0.199 0.000 0.925 300 Q CB 0.764 29.585 28.738 0.139 0.000 1.065 300 Q HN 0.799 nan 8.270 nan 0.000 0.535 301 T N -3.766 110.915 114.554 0.212 0.000 2.883 301 T HA 0.421 4.770 4.350 -0.002 0.000 0.296 301 T C 0.640 175.389 174.700 0.081 0.000 1.117 301 T CA -0.730 61.446 62.100 0.128 0.000 1.006 301 T CB 1.132 70.040 68.868 0.067 0.000 1.191 301 T HN -0.011 nan 8.240 nan 0.000 0.508 302 L N 0.418 121.592 121.223 -0.081 0.000 2.156 302 L HA 0.045 4.383 4.340 -0.002 0.000 0.208 302 L C 2.043 178.567 176.870 -0.578 0.000 1.095 302 L CA 1.031 55.588 54.840 -0.471 0.000 0.770 302 L CB -0.524 41.311 42.059 -0.374 0.000 0.914 302 L HN 0.681 nan 8.230 nan 0.000 0.439 303 D N 0.385 120.629 120.400 -0.261 0.000 2.228 303 D HA -0.198 4.440 4.640 -0.002 0.000 0.203 303 D C 2.016 178.224 176.300 -0.153 0.000 0.988 303 D CA 1.055 54.946 54.000 -0.183 0.000 0.864 303 D CB -0.023 40.736 40.800 -0.069 0.000 0.928 303 D HN 0.398 nan 8.370 nan 0.000 0.469 304 E N -1.067 119.078 120.200 -0.090 0.000 2.268 304 E HA -0.115 4.234 4.350 -0.002 0.000 0.195 304 E C 1.130 177.730 176.600 -0.000 0.000 0.995 304 E CA 0.650 57.081 56.400 0.052 0.000 0.836 304 E CB 0.013 29.871 29.700 0.265 0.000 0.763 304 E HN 0.534 nan 8.360 nan 0.000 0.491 305 F N -1.603 118.143 119.950 -0.339 0.000 2.856 305 F HA 0.342 4.867 4.527 -0.002 0.000 0.338 305 F C 0.452 176.059 175.800 -0.322 0.000 1.100 305 F CA -0.855 56.897 58.000 -0.414 0.000 1.150 305 F CB -0.029 38.462 39.000 -0.848 0.000 1.101 305 F HN -0.350 nan 8.300 nan 0.000 0.548 306 R N 2.041 122.139 120.500 -0.671 0.000 2.486 306 R HA 0.322 4.660 4.340 -0.002 0.000 0.303 306 R C 1.335 177.423 176.300 -0.352 0.000 0.958 306 R CA 1.545 57.331 56.100 -0.523 0.000 1.077 306 R CB -0.209 29.832 30.300 -0.432 0.000 0.921 306 R HN 0.800 nan 8.270 nan 0.000 0.406 307 G N 3.752 112.265 108.800 -0.479 0.000 2.179 307 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 307 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 307 G C 0.359 175.139 174.900 -0.201 0.000 0.977 307 G CA 0.486 45.218 45.100 -0.613 0.000 0.641 307 G HN 0.675 nan 8.290 nan 0.000 0.533 308 K N 0.295 120.619 120.400 -0.127 0.000 2.500 308 K HA 0.406 4.725 4.320 -0.002 0.000 0.206 308 K C 1.010 177.602 176.600 -0.015 0.000 1.034 308 K CA -0.055 56.219 56.287 -0.021 0.000 1.179 308 K CB 1.261 33.779 32.500 0.030 0.000 0.884 308 K HN 0.347 nan 8.250 nan 0.000 0.493 309 V N 2.148 122.023 119.914 -0.065 0.000 2.644 309 V HA -0.104 4.014 4.120 -0.002 0.000 0.305 309 V C -0.000 176.096 176.094 0.004 0.000 1.053 309 V CA 0.350 62.626 62.300 -0.041 0.000 1.186 309 V CB 0.080 31.861 31.823 -0.069 0.000 0.895 309 V HN 0.320 nan 8.190 nan 0.000 0.490 310 R N 4.558 125.073 120.500 0.024 0.000 2.297 310 R HA 0.457 4.795 4.340 -0.002 0.000 0.308 310 R C 0.254 176.574 176.300 0.034 0.000 1.029 310 R CA -0.030 56.092 56.100 0.037 0.000 0.929 310 R CB 1.202 31.532 30.300 0.049 0.000 1.046 310 R HN 0.924 nan 8.270 nan 0.000 0.461 311 T N -0.532 114.043 114.554 0.036 0.000 2.918 311 T HA 0.301 4.650 4.350 -0.002 0.000 0.283 311 T C 1.118 175.839 174.700 0.036 0.000 1.001 311 T CA -0.915 61.208 62.100 0.037 0.000 1.041 311 T CB 0.878 69.771 68.868 0.041 0.000 1.028 311 T HN 0.445 nan 8.240 nan 0.000 0.511 312 L N 0.179 121.423 121.223 0.035 0.000 2.477 312 L HA 0.243 4.581 4.340 -0.002 0.000 0.220 312 L C 0.750 177.638 176.870 0.030 0.000 1.106 312 L CA -0.140 54.719 54.840 0.032 0.000 0.851 312 L CB -0.447 41.630 42.059 0.030 0.000 0.994 312 L HN 0.747 nan 8.230 nan 0.000 0.462 313 D N 0.000 120.420 120.400 0.033 0.000 6.856 313 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 313 D CA 0.000 54.019 54.000 0.031 0.000 0.868 313 D CB 0.000 40.820 40.800 0.034 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683