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 3lsv_1_A DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DFRRYPFDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQY FSYIPNIILP DATA SEQUENCE MLFILFISWT AFWSTSYEAN VTLVVSTLIA HIFFNILVET NLPKTPYMTY DATA SEQUENCE TGAIIFMIYL FYFVAVIEVT VQHYLKVESQ PARAASITRA SRIAFPVVFL DATA SEQUENCE LANIILAFLF F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.187 176.094 0.155 0.000 1.182 5 V CA 0.000 62.378 62.300 0.131 0.000 1.235 5 V CB 0.000 31.916 31.823 0.154 0.000 1.184 6 S N 3.672 119.433 115.700 0.102 0.000 2.578 6 S HA 0.844 5.296 4.470 -0.030 0.000 0.272 6 S C -3.324 170.977 174.600 -0.498 0.000 1.145 6 S CA -0.903 57.285 58.200 -0.021 0.000 0.835 6 S CB 1.883 65.061 63.200 -0.036 0.000 1.104 6 S HN 1.067 nan 8.310 nan 0.000 0.458 7 P HA 0.176 nan 4.420 nan 0.000 0.264 7 P C -2.612 174.211 177.300 -0.796 0.000 1.173 7 P CA -0.413 61.821 63.100 -1.444 0.000 0.761 7 P CB -1.032 30.152 31.700 -0.859 0.000 0.794 8 P HA 0.221 nan 4.420 nan 0.000 0.276 8 P C -2.440 174.709 177.300 -0.251 0.000 1.235 8 P CA -1.604 61.300 63.100 -0.326 0.000 0.772 8 P CB -0.487 31.109 31.700 -0.172 0.000 0.871 9 P HA 0.317 nan 4.420 nan 0.000 0.277 9 P C -2.529 174.722 177.300 -0.082 0.000 1.240 9 P CA -2.095 60.932 63.100 -0.121 0.000 0.798 9 P CB -0.971 30.674 31.700 -0.092 0.000 0.979 10 P HA 0.125 nan 4.420 nan 0.000 0.271 10 P C 1.083 178.364 177.300 -0.032 0.000 1.216 10 P CA -0.128 62.946 63.100 -0.044 0.000 0.771 10 P CB 0.265 31.940 31.700 -0.041 0.000 0.864 11 I N 1.006 121.563 120.570 -0.021 0.000 2.090 11 I HA -0.158 3.995 4.170 -0.030 0.000 0.236 11 I C 1.592 177.700 176.117 -0.016 0.000 1.064 11 I CA 1.356 62.647 61.300 -0.015 0.000 1.324 11 I CB -1.297 36.698 38.000 -0.009 0.000 1.044 11 I HN 0.256 nan 8.210 nan 0.000 0.399 12 A N 0.638 123.450 122.820 -0.014 0.000 3.819 12 A HA 0.060 4.362 4.320 -0.030 0.000 0.178 12 A C 0.803 178.377 177.584 -0.018 0.000 1.817 12 A CA 1.233 53.262 52.037 -0.013 0.000 1.119 12 A CB -0.619 18.375 19.000 -0.010 0.000 1.166 12 A HN 0.514 nan 8.150 nan 0.000 0.392 13 D N -0.915 119.475 120.400 -0.017 0.000 2.940 13 D HA 0.288 4.910 4.640 -0.030 0.000 0.366 13 D C -0.960 175.329 176.300 -0.019 0.000 1.446 13 D CA -0.222 53.766 54.000 -0.021 0.000 0.780 13 D CB -0.171 40.617 40.800 -0.019 0.000 1.206 13 D HN 0.393 nan 8.370 nan 0.000 0.454 14 E N 0.274 120.464 120.200 -0.016 0.000 2.345 14 E HA 0.459 4.791 4.350 -0.030 0.000 0.259 14 E C -2.177 174.414 176.600 -0.016 0.000 1.117 14 E CA -1.944 54.449 56.400 -0.012 0.000 0.913 14 E CB -0.284 29.414 29.700 -0.003 0.000 1.057 14 E HN 0.082 nan 8.360 nan 0.000 0.432 15 P HA 0.115 nan 4.420 nan 0.000 0.276 15 P C -0.861 176.438 177.300 -0.002 0.000 1.244 15 P CA -0.683 62.409 63.100 -0.014 0.000 0.801 15 P CB 0.604 32.298 31.700 -0.010 0.000 1.006 16 L N 1.502 122.723 121.223 -0.004 0.000 2.281 16 L HA 0.305 4.627 4.340 -0.030 0.000 0.285 16 L C -0.063 176.841 176.870 0.057 0.000 1.074 16 L CA 0.501 55.357 54.840 0.027 0.000 0.817 16 L CB 0.241 42.302 42.059 0.003 0.000 1.168 16 L HN 0.254 nan 8.230 nan 0.000 0.434 17 T N 5.088 119.695 114.554 0.089 0.000 2.743 17 T HA 0.444 4.777 4.350 -0.030 0.000 0.293 17 T C -0.489 174.303 174.700 0.154 0.000 0.945 17 T CA -0.262 61.895 62.100 0.096 0.000 1.030 17 T CB 0.601 69.519 68.868 0.083 0.000 0.912 17 T HN 0.383 nan 8.240 nan 0.000 0.483 18 V N 6.443 126.430 119.914 0.122 0.000 2.347 18 V HA 0.329 4.431 4.120 -0.030 0.000 0.280 18 V C 0.383 176.564 176.094 0.146 0.000 1.021 18 V CA -1.105 61.291 62.300 0.160 0.000 0.847 18 V CB 1.151 32.999 31.823 0.042 0.000 0.990 18 V HN 0.773 nan 8.190 nan 0.000 0.444 19 N N 3.346 122.159 118.700 0.188 0.000 2.472 19 N HA 0.410 5.132 4.740 -0.030 0.000 0.277 19 N C 0.093 175.710 175.510 0.177 0.000 1.081 19 N CA -0.031 53.114 53.050 0.158 0.000 0.973 19 N CB 2.040 40.613 38.487 0.144 0.000 1.105 19 N HN 0.833 nan 8.380 nan 0.000 0.470 20 T N -1.498 113.164 114.554 0.180 0.000 2.924 20 T HA 0.814 5.146 4.350 -0.030 0.000 0.291 20 T C 0.045 174.914 174.700 0.282 0.000 1.045 20 T CA -0.970 61.259 62.100 0.215 0.000 1.015 20 T CB 2.147 71.147 68.868 0.219 0.000 1.103 20 T HN 0.411 nan 8.240 nan 0.000 0.496 21 G N 0.953 109.926 108.800 0.288 0.000 2.746 21 G HA2 0.635 4.577 3.960 -0.030 0.000 0.297 21 G HA3 0.635 4.577 3.960 -0.030 0.000 0.297 21 G C -1.537 173.547 174.900 0.307 0.000 1.426 21 G CA -0.882 44.424 45.100 0.342 0.000 0.989 21 G HN 0.907 nan 8.290 nan 0.000 0.520 22 I N 1.053 121.824 120.570 0.335 0.000 2.465 22 I HA 0.383 4.536 4.170 -0.030 0.000 0.291 22 I C -1.488 174.973 176.117 0.574 0.000 1.014 22 I CA -0.980 60.547 61.300 0.378 0.000 1.093 22 I CB 2.505 40.608 38.000 0.171 0.000 1.267 22 I HN 0.546 nan 8.210 nan 0.000 0.431 23 Y N 6.990 127.510 120.300 0.366 0.000 2.349 23 Y HA 0.489 5.022 4.550 -0.028 0.000 0.324 23 Y C -0.898 175.055 175.900 0.087 0.000 1.005 23 Y CA -0.693 57.581 58.100 0.291 0.000 1.240 23 Y CB 1.013 39.681 38.460 0.347 0.000 1.117 23 Y HN 0.363 nan 8.280 nan 0.000 0.463 24 L N 7.424 128.401 121.223 -0.410 0.000 2.462 24 L HA 0.157 4.479 4.340 -0.030 0.000 0.272 24 L C 0.758 177.371 176.870 -0.427 0.000 1.166 24 L CA 0.476 55.049 54.840 -0.445 0.000 0.880 24 L CB 0.694 42.409 42.059 -0.573 0.000 1.142 24 L HN 0.781 nan 8.230 nan 0.000 0.473 25 I N 0.360 120.752 120.570 -0.296 0.000 3.039 25 I HA 0.125 4.277 4.170 -0.030 0.000 0.270 25 I C 0.509 176.531 176.117 -0.159 0.000 1.150 25 I CA 0.554 61.727 61.300 -0.211 0.000 1.448 25 I CB 0.341 38.190 38.000 -0.252 0.000 1.197 25 I HN 0.584 nan 8.210 nan 0.000 0.450 26 E N 0.030 120.136 120.200 -0.156 0.000 2.340 26 E HA 0.420 4.752 4.350 -0.030 0.000 0.273 26 E C -1.715 174.874 176.600 -0.019 0.000 0.891 26 E CA -0.424 55.934 56.400 -0.070 0.000 0.757 26 E CB 2.875 32.547 29.700 -0.046 0.000 1.231 26 E HN -0.052 nan 8.360 nan 0.000 0.439 27 C N 2.860 122.151 119.300 -0.016 0.000 2.397 27 C HA 0.732 5.175 4.460 -0.030 0.000 0.325 27 C C -1.127 173.886 174.990 0.038 0.000 1.201 27 C CA -0.665 58.334 59.018 -0.032 0.000 1.377 27 C CB -0.462 27.169 27.740 -0.182 0.000 2.038 27 C HN 0.703 nan 8.230 nan 0.000 0.457 28 Y N -0.622 119.575 120.300 -0.172 0.000 2.728 28 Y HA 0.700 5.232 4.550 -0.030 0.000 0.330 28 Y C 0.350 176.217 175.900 -0.055 0.000 1.234 28 Y CA -1.615 56.383 58.100 -0.169 0.000 1.070 28 Y CB -0.139 38.223 38.460 -0.162 0.000 1.300 28 Y HN 0.523 nan 8.280 nan 0.000 0.467 29 S N 0.277 116.022 115.700 0.076 0.000 3.524 29 S HA -0.231 4.221 4.470 -0.030 0.000 0.377 29 S C -0.428 174.186 174.600 0.023 0.000 0.949 29 S CA 0.694 58.918 58.200 0.039 0.000 1.264 29 S CB -1.522 61.674 63.200 -0.007 0.000 0.918 29 S HN 0.739 nan 8.310 nan 0.000 0.517 30 L N 2.124 123.376 121.223 0.048 0.000 2.407 30 L HA 0.205 4.527 4.340 -0.030 0.000 0.282 30 L C 0.241 177.205 176.870 0.156 0.000 1.110 30 L CA -0.083 54.779 54.840 0.036 0.000 0.863 30 L CB 0.410 42.354 42.059 -0.192 0.000 1.207 30 L HN 0.210 nan 8.230 nan 0.000 0.454 31 D N 4.204 124.686 120.400 0.138 0.000 2.428 31 D HA 0.037 4.659 4.640 -0.030 0.000 0.221 31 D C 0.620 177.047 176.300 0.211 0.000 1.123 31 D CA -0.265 53.829 54.000 0.158 0.000 0.869 31 D CB 1.014 41.871 40.800 0.095 0.000 1.032 31 D HN 0.561 nan 8.370 nan 0.000 0.506 32 D N 3.202 123.780 120.400 0.295 0.000 2.104 32 D HA -0.179 4.444 4.640 -0.030 0.000 0.194 32 D C 1.518 177.970 176.300 0.253 0.000 0.994 32 D CA 1.086 55.333 54.000 0.411 0.000 0.830 32 D CB 0.422 41.502 40.800 0.468 0.000 0.959 32 D HN 0.476 nan 8.370 nan 0.000 0.452 33 K N 0.523 120.985 120.400 0.104 0.000 1.991 33 K HA -0.111 4.191 4.320 -0.030 0.000 0.212 33 K C 2.055 178.687 176.600 0.054 0.000 1.049 33 K CA 1.432 57.728 56.287 0.015 0.000 0.932 33 K CB -0.116 32.385 32.500 0.002 0.000 0.717 33 K HN 0.011 nan 8.250 nan 0.000 0.441 34 A N 0.500 123.364 122.820 0.073 0.000 2.168 34 A HA -0.077 4.225 4.320 -0.030 0.000 0.215 34 A C 0.179 177.820 177.584 0.095 0.000 1.152 34 A CA 0.849 52.925 52.037 0.065 0.000 0.716 34 A CB -0.207 18.819 19.000 0.044 0.000 0.794 34 A HN 0.502 nan 8.150 nan 0.000 0.465 35 E N -0.396 119.895 120.200 0.151 0.000 2.389 35 E HA -0.158 4.174 4.350 -0.030 0.000 0.243 35 E C 0.096 176.776 176.600 0.133 0.000 1.154 35 E CA 0.647 57.154 56.400 0.179 0.000 0.723 35 E CB -1.818 28.000 29.700 0.196 0.000 1.261 35 E HN 0.840 nan 8.360 nan 0.000 0.390 36 T N -2.164 112.455 114.554 0.108 0.000 2.887 36 T HA 0.823 5.155 4.350 -0.030 0.000 0.292 36 T C -0.464 174.298 174.700 0.104 0.000 1.087 36 T CA -0.702 61.429 62.100 0.053 0.000 1.009 36 T CB 1.846 70.691 68.868 -0.038 0.000 1.203 36 T HN 0.367 nan 8.240 nan 0.000 0.518 37 F N -1.623 118.236 119.950 -0.152 0.000 2.668 37 F HA 0.808 5.317 4.527 -0.030 0.000 0.309 37 F C -1.377 174.231 175.800 -0.319 0.000 1.117 37 F CA -1.308 56.549 58.000 -0.237 0.000 0.951 37 F CB 1.554 40.392 39.000 -0.270 0.000 1.323 37 F HN 0.629 nan 8.300 nan 0.000 0.451 38 K N 1.958 122.088 120.400 -0.451 0.000 2.164 38 K HA 0.761 5.063 4.320 -0.030 0.000 0.258 38 K C -1.604 174.606 176.600 -0.650 0.000 0.951 38 K CA -1.202 54.630 56.287 -0.759 0.000 0.844 38 K CB 2.696 34.475 32.500 -1.202 0.000 1.099 38 K HN 0.630 nan 8.250 nan 0.000 0.435 39 V N 2.146 121.767 119.914 -0.489 0.000 2.876 39 V HA 0.436 4.538 4.120 -0.030 0.000 0.312 39 V C -1.522 174.399 176.094 -0.289 0.000 1.085 39 V CA -0.706 61.424 62.300 -0.283 0.000 0.945 39 V CB 2.167 33.875 31.823 -0.191 0.000 1.017 39 V HN 0.808 nan 8.190 nan 0.000 0.428 40 N N 3.425 121.963 118.700 -0.269 0.000 2.480 40 N HA 0.823 5.545 4.740 -0.030 0.000 0.289 40 N C -1.024 174.186 175.510 -0.501 0.000 1.073 40 N CA 0.306 53.132 53.050 -0.372 0.000 0.885 40 N CB 2.060 40.464 38.487 -0.139 0.000 1.421 40 N HN 1.074 nan 8.380 nan 0.000 0.503 41 A N 2.067 124.410 122.820 -0.795 0.000 2.599 41 A HA 0.679 4.981 4.320 -0.030 0.000 0.290 41 A C -1.758 175.647 177.584 -0.299 0.000 1.101 41 A CA -0.530 51.180 52.037 -0.545 0.000 0.674 41 A CB 0.728 19.477 19.000 -0.418 0.000 1.277 41 A HN 0.367 nan 8.150 nan 0.000 0.419 42 F N 0.094 120.122 119.950 0.131 0.000 2.394 42 F HA 0.609 5.120 4.527 -0.027 0.000 0.340 42 F C 0.076 176.123 175.800 0.413 0.000 1.105 42 F CA -0.718 57.432 58.000 0.251 0.000 1.124 42 F CB 1.699 40.834 39.000 0.226 0.000 1.145 42 F HN 0.428 nan 8.300 nan 0.000 0.505 43 L N 3.733 125.363 121.223 0.679 0.000 2.333 43 L HA 0.626 4.948 4.340 -0.030 0.000 0.280 43 L C -0.427 176.681 176.870 0.396 0.000 1.004 43 L CA -0.222 54.922 54.840 0.507 0.000 0.820 43 L CB 1.419 43.717 42.059 0.398 0.000 1.247 43 L HN 0.536 nan 8.230 nan 0.000 0.416 44 S N 5.858 121.749 115.700 0.318 0.000 2.482 44 S HA 0.851 5.303 4.470 -0.030 0.000 0.303 44 S C -0.880 173.894 174.600 0.290 0.000 1.091 44 S CA -0.755 57.617 58.200 0.286 0.000 1.057 44 S CB 1.161 64.472 63.200 0.186 0.000 1.031 44 S HN 0.648 nan 8.310 nan 0.000 0.485 45 L N 2.211 123.660 121.223 0.378 0.000 2.386 45 L HA 0.752 5.074 4.340 -0.030 0.000 0.271 45 L C -0.248 176.876 176.870 0.424 0.000 0.993 45 L CA -0.629 54.423 54.840 0.353 0.000 0.819 45 L CB 2.286 44.487 42.059 0.236 0.000 1.294 45 L HN 0.774 nan 8.230 nan 0.000 0.414 46 S N 1.765 117.709 115.700 0.407 0.000 2.548 46 S HA 0.813 5.265 4.470 -0.030 0.000 0.276 46 S C -1.939 172.909 174.600 0.414 0.000 1.129 46 S CA -0.469 57.885 58.200 0.258 0.000 0.931 46 S CB 1.253 64.516 63.200 0.106 0.000 1.068 46 S HN 0.582 nan 8.310 nan 0.000 0.480 47 W N 2.677 124.027 121.300 0.083 0.000 3.153 47 W HA 0.666 5.313 4.660 -0.022 0.000 0.316 47 W C -1.734 174.837 176.519 0.086 0.000 1.255 47 W CA -0.981 56.417 57.345 0.088 0.000 1.192 47 W CB 0.429 29.965 29.460 0.127 0.000 1.400 47 W HN 0.602 nan 8.180 nan 0.000 0.568 48 K N 2.033 122.536 120.400 0.172 0.000 2.248 48 K HA 0.317 4.619 4.320 -0.030 0.000 0.281 48 K C -1.173 175.524 176.600 0.160 0.000 1.054 48 K CA -0.075 56.251 56.287 0.065 0.000 0.903 48 K CB 0.848 33.388 32.500 0.068 0.000 1.077 48 K HN 0.443 nan 8.250 nan 0.000 0.474 49 D N 3.822 124.266 120.400 0.073 0.000 2.420 49 D HA 0.233 4.855 4.640 -0.030 0.000 0.255 49 D C 0.438 176.771 176.300 0.054 0.000 1.185 49 D CA -0.354 53.719 54.000 0.122 0.000 0.904 49 D CB 0.673 41.611 40.800 0.229 0.000 1.102 49 D HN 0.578 nan 8.370 nan 0.000 0.534 50 R N 1.687 122.210 120.500 0.039 0.000 2.105 50 R HA -0.065 4.257 4.340 -0.030 0.000 0.239 50 R C 1.661 177.986 176.300 0.041 0.000 1.135 50 R CA 1.135 57.255 56.100 0.033 0.000 0.967 50 R CB 0.174 30.484 30.300 0.017 0.000 0.861 50 R HN 0.372 nan 8.270 nan 0.000 0.442 51 R N 0.126 120.644 120.500 0.029 0.000 2.316 51 R HA -0.135 4.187 4.340 -0.030 0.000 0.232 51 R C 1.553 177.886 176.300 0.055 0.000 1.137 51 R CA 0.877 56.997 56.100 0.032 0.000 1.012 51 R CB -0.124 30.184 30.300 0.014 0.000 0.859 51 R HN 0.281 nan 8.270 nan 0.000 0.474 52 L N -0.396 120.867 121.223 0.065 0.000 2.616 52 L HA 0.257 4.579 4.340 -0.030 0.000 0.229 52 L C 0.893 177.889 176.870 0.210 0.000 1.110 52 L CA -0.543 54.351 54.840 0.091 0.000 0.884 52 L CB 0.084 42.150 42.059 0.013 0.000 1.115 52 L HN 0.058 nan 8.230 nan 0.000 0.481 53 A N 1.245 124.179 122.820 0.190 0.000 2.492 53 A HA 0.348 4.650 4.320 -0.030 0.000 0.236 53 A C -0.331 177.471 177.584 0.364 0.000 1.078 53 A CA 0.360 52.541 52.037 0.239 0.000 0.773 53 A CB -0.074 18.979 19.000 0.087 0.000 1.023 53 A HN 0.320 nan 8.150 nan 0.000 0.504 54 F N -1.631 118.333 119.950 0.023 0.000 2.741 54 F HA 0.565 5.090 4.527 -0.003 0.000 0.311 54 F C -1.116 174.692 175.800 0.013 0.000 1.149 54 F CA -1.285 56.729 58.000 0.023 0.000 0.930 54 F CB 1.034 40.054 39.000 0.033 0.000 1.312 54 F HN 0.495 nan 8.300 nan 0.000 0.450 55 D N 2.527 122.924 120.400 -0.004 0.000 2.295 55 D HA 0.454 5.076 4.640 -0.030 0.000 0.248 55 D C -1.911 174.332 176.300 -0.096 0.000 1.154 55 D CA -2.260 51.680 54.000 -0.100 0.000 0.857 55 D CB 1.824 42.618 40.800 -0.010 0.000 1.117 55 D HN 0.222 nan 8.370 nan 0.000 0.468 56 P HA -0.169 nan 4.420 nan 0.000 0.215 56 P C 1.357 178.661 177.300 0.006 0.000 1.153 56 P CA 0.634 63.670 63.100 -0.106 0.000 0.853 56 P CB 0.157 31.775 31.700 -0.137 0.000 0.788 57 V N 0.391 120.297 119.914 -0.012 0.000 2.214 57 V HA -0.257 3.845 4.120 -0.030 0.000 0.245 57 V C 2.592 178.703 176.094 0.028 0.000 1.047 57 V CA 2.156 64.459 62.300 0.006 0.000 0.998 57 V CB -1.324 30.496 31.823 -0.006 0.000 0.633 57 V HN -0.013 nan 8.190 nan 0.000 0.446 58 R N 0.655 121.175 120.500 0.035 0.000 2.127 58 R HA -0.162 4.160 4.340 -0.030 0.000 0.238 58 R C 2.329 178.664 176.300 0.059 0.000 1.134 58 R CA 1.774 57.900 56.100 0.043 0.000 0.975 58 R CB -0.233 30.094 30.300 0.045 0.000 0.865 58 R HN 0.756 nan 8.270 nan 0.000 0.447 59 S N -1.839 113.918 115.700 0.096 0.000 2.503 59 S HA 0.148 4.600 4.470 -0.030 0.000 0.217 59 S C 1.280 175.927 174.600 0.079 0.000 0.999 59 S CA 0.247 58.510 58.200 0.105 0.000 0.914 59 S CB 0.680 63.996 63.200 0.194 0.000 0.782 59 S HN 0.488 nan 8.310 nan 0.000 0.520 60 G N 1.047 109.892 108.800 0.076 0.000 2.221 60 G HA2 -0.187 3.755 3.960 -0.030 0.000 0.265 60 G HA3 -0.187 3.755 3.960 -0.030 0.000 0.265 60 G C -0.006 174.927 174.900 0.055 0.000 1.041 60 G CA 0.328 45.459 45.100 0.051 0.000 0.807 60 G HN 1.545 nan 8.290 nan 0.000 0.502 61 V N -4.379 115.594 119.914 0.099 0.000 2.969 61 V HA 0.676 4.778 4.120 -0.030 0.000 0.304 61 V C 0.715 176.922 176.094 0.189 0.000 1.192 61 V CA -0.611 61.748 62.300 0.098 0.000 0.962 61 V CB 1.625 33.476 31.823 0.047 0.000 1.045 61 V HN 0.143 nan 8.190 nan 0.000 0.428 62 R N 1.188 121.770 120.500 0.136 0.000 2.280 62 R HA 0.501 4.823 4.340 -0.030 0.000 0.195 62 R C -0.026 176.417 176.300 0.239 0.000 0.935 62 R CA 0.652 56.838 56.100 0.144 0.000 1.033 62 R CB 0.467 30.802 30.300 0.058 0.000 0.964 62 R HN 0.773 nan 8.270 nan 0.000 0.489 63 V N -0.602 119.437 119.914 0.208 0.000 3.102 63 V HA 0.455 4.557 4.120 -0.030 0.000 0.312 63 V C -0.814 175.292 176.094 0.020 0.000 1.135 63 V CA -1.166 61.230 62.300 0.161 0.000 1.022 63 V CB 2.335 34.196 31.823 0.064 0.000 1.056 63 V HN -0.077 nan 8.190 nan 0.000 0.436 64 K N 0.568 120.932 120.400 -0.061 0.000 2.482 64 K HA 0.654 4.956 4.320 -0.030 0.000 0.251 64 K C -1.112 175.382 176.600 -0.178 0.000 0.936 64 K CA -0.501 55.639 56.287 -0.245 0.000 0.791 64 K CB 2.425 34.631 32.500 -0.489 0.000 1.213 64 K HN 0.854 nan 8.250 nan 0.000 0.428 65 T N 2.136 116.523 114.554 -0.277 0.000 2.907 65 T HA 0.484 4.816 4.350 -0.030 0.000 0.284 65 T C -1.028 173.453 174.700 -0.366 0.000 1.004 65 T CA -0.254 61.731 62.100 -0.191 0.000 1.063 65 T CB 0.418 69.207 68.868 -0.131 0.000 0.992 65 T HN 0.302 nan 8.240 nan 0.000 0.483 66 Y N -0.059 120.226 120.300 -0.025 0.000 2.588 66 Y HA 0.402 4.933 4.550 -0.033 0.000 0.343 66 Y C 0.206 176.115 175.900 0.016 0.000 1.065 66 Y CA -1.242 56.858 58.100 -0.001 0.000 1.038 66 Y CB 1.575 40.049 38.460 0.023 0.000 1.297 66 Y HN 0.424 nan 8.280 nan 0.000 0.467 67 E N 2.569 122.897 120.200 0.213 0.000 2.216 67 E HA 0.226 4.559 4.350 -0.030 0.000 0.279 67 E C -1.931 174.763 176.600 0.156 0.000 0.997 67 E CA -1.905 54.577 56.400 0.136 0.000 0.817 67 E CB 1.423 31.180 29.700 0.094 0.000 1.096 67 E HN 0.354 nan 8.360 nan 0.000 0.393 68 P HA -0.283 nan 4.420 nan 0.000 0.222 68 P C 1.030 178.394 177.300 0.107 0.000 1.159 68 P CA 1.749 64.934 63.100 0.142 0.000 0.920 68 P CB 0.234 32.008 31.700 0.124 0.000 0.793 69 E N -0.510 119.741 120.200 0.086 0.000 2.338 69 E HA -0.098 4.234 4.350 -0.030 0.000 0.197 69 E C 1.852 178.500 176.600 0.080 0.000 1.007 69 E CA 1.426 57.867 56.400 0.067 0.000 0.849 69 E CB -1.192 28.542 29.700 0.055 0.000 0.774 69 E HN 0.246 nan 8.360 nan 0.000 0.506 70 A N 1.878 124.763 122.820 0.109 0.000 2.014 70 A HA 0.160 4.462 4.320 -0.030 0.000 0.218 70 A C 1.652 179.276 177.584 0.067 0.000 1.163 70 A CA 0.906 53.018 52.037 0.125 0.000 0.652 70 A CB -0.477 18.664 19.000 0.235 0.000 0.808 70 A HN 0.434 nan 8.150 nan 0.000 0.449 71 I N -7.415 113.179 120.570 0.041 0.000 3.002 71 I HA 0.654 4.806 4.170 -0.030 0.000 0.310 71 I C -0.497 175.713 176.117 0.155 0.000 1.087 71 I CA -1.473 59.845 61.300 0.030 0.000 1.017 71 I CB 1.279 39.197 38.000 -0.136 0.000 1.226 71 I HN 0.184 nan 8.210 nan 0.000 0.443 72 W N 4.654 125.970 121.300 0.027 0.000 2.253 72 W HA 0.627 5.268 4.660 -0.032 0.000 0.322 72 W C -1.262 175.279 176.519 0.036 0.000 1.342 72 W CA -0.006 57.346 57.345 0.012 0.000 1.218 72 W CB 0.580 30.037 29.460 -0.005 0.000 1.205 72 W HN 0.345 nan 8.180 nan 0.000 0.551 73 I N 9.228 129.322 120.570 -0.792 0.000 2.498 73 I HA 0.282 4.434 4.170 -0.030 0.000 0.290 73 I C -1.753 173.319 176.117 -1.740 0.000 1.032 73 I CA -2.412 58.282 61.300 -1.009 0.000 1.073 73 I CB 2.088 39.806 38.000 -0.468 0.000 1.251 73 I HN 0.256 nan 8.210 nan 0.000 0.426 74 P HA 0.137 nan 4.420 nan 0.000 0.275 74 P C -0.897 175.886 177.300 -0.862 0.000 1.227 74 P CA -0.304 61.906 63.100 -1.483 0.000 0.781 74 P CB 0.595 31.645 31.700 -1.084 0.000 0.906 75 E N 2.245 122.090 120.200 -0.593 0.000 1.814 75 E HA 0.166 4.498 4.350 -0.030 0.000 0.264 75 E C -0.070 176.330 176.600 -0.334 0.000 1.179 75 E CA -0.304 55.858 56.400 -0.397 0.000 0.972 75 E CB -0.120 29.418 29.700 -0.271 0.000 1.077 75 E HN 0.281 nan 8.360 nan 0.000 0.417 76 I N 3.096 123.443 120.570 -0.372 0.000 2.428 76 I HA 0.294 4.446 4.170 -0.030 0.000 0.289 76 I C 0.593 176.500 176.117 -0.350 0.000 1.019 76 I CA -0.203 60.890 61.300 -0.346 0.000 1.351 76 I CB 0.881 38.650 38.000 -0.385 0.000 1.412 76 I HN 0.370 nan 8.210 nan 0.000 0.513 77 R N 4.242 124.545 120.500 -0.329 0.000 2.808 77 R HA 0.584 4.906 4.340 -0.030 0.000 0.272 77 R C -1.356 174.736 176.300 -0.346 0.000 0.995 77 R CA -0.765 55.164 56.100 -0.285 0.000 0.917 77 R CB 1.954 32.180 30.300 -0.124 0.000 1.217 77 R HN 0.184 nan 8.270 nan 0.000 0.471 78 F N 0.192 120.097 119.950 -0.076 0.000 2.385 78 F HA 0.190 4.699 4.527 -0.030 0.000 0.336 78 F C 1.431 177.247 175.800 0.028 0.000 1.100 78 F CA -0.502 57.482 58.000 -0.026 0.000 1.116 78 F CB 1.208 40.167 39.000 -0.069 0.000 1.166 78 F HN 0.203 nan 8.300 nan 0.000 0.511 79 V N 1.484 121.565 119.914 0.279 0.000 2.256 79 V HA -0.213 3.889 4.120 -0.030 0.000 0.240 79 V C 1.425 177.630 176.094 0.184 0.000 1.036 79 V CA 1.432 63.849 62.300 0.196 0.000 1.008 79 V CB -0.394 31.533 31.823 0.173 0.000 0.648 79 V HN 0.809 nan 8.190 nan 0.000 0.453 80 N N 2.016 120.864 118.700 0.247 0.000 3.091 80 N HA 0.098 4.821 4.740 -0.030 0.000 0.301 80 N C -0.384 175.164 175.510 0.063 0.000 1.325 80 N CA 0.143 53.294 53.050 0.168 0.000 1.143 80 N CB 0.112 38.748 38.487 0.249 0.000 1.450 80 N HN 0.454 nan 8.380 nan 0.000 0.542 81 V N -3.442 116.498 119.914 0.043 0.000 2.994 81 V HA 0.425 4.527 4.120 -0.030 0.000 0.318 81 V C 1.021 177.102 176.094 -0.022 0.000 1.085 81 V CA -0.889 61.387 62.300 -0.040 0.000 0.998 81 V CB 1.980 33.772 31.823 -0.052 0.000 1.063 81 V HN 0.040 nan 8.190 nan 0.000 0.447 82 E N 1.467 121.636 120.200 -0.051 0.000 2.021 82 E HA 0.031 4.363 4.350 -0.030 0.000 0.189 82 E C -0.160 176.431 176.600 -0.015 0.000 0.980 82 E CA 1.260 57.642 56.400 -0.032 0.000 0.803 82 E CB 0.092 29.763 29.700 -0.048 0.000 0.766 82 E HN 0.845 nan 8.360 nan 0.000 0.449 83 N N -0.707 117.982 118.700 -0.019 0.000 2.312 83 N HA 0.387 5.109 4.740 -0.030 0.000 0.296 83 N C -1.230 174.287 175.510 0.011 0.000 1.193 83 N CA -0.420 52.630 53.050 -0.001 0.000 0.773 83 N CB 1.558 40.044 38.487 -0.002 0.000 1.435 83 N HN 0.096 nan 8.380 nan 0.000 0.484 84 A N 0.912 123.748 122.820 0.026 0.000 2.584 84 A HA 0.041 4.343 4.320 -0.030 0.000 0.239 84 A C 0.513 178.129 177.584 0.054 0.000 1.043 84 A CA 0.146 52.211 52.037 0.046 0.000 0.756 84 A CB -0.367 18.654 19.000 0.034 0.000 0.963 84 A HN 0.766 nan 8.150 nan 0.000 0.511 85 R N 2.137 122.690 120.500 0.088 0.000 2.817 85 R HA 0.146 4.468 4.340 -0.030 0.000 0.264 85 R C -1.008 175.370 176.300 0.130 0.000 1.009 85 R CA -0.127 56.040 56.100 0.112 0.000 1.133 85 R CB 0.327 30.724 30.300 0.161 0.000 1.013 85 R HN 0.520 nan 8.270 nan 0.000 0.453 86 D N 0.706 121.197 120.400 0.152 0.000 2.347 86 D HA 0.387 5.009 4.640 -0.030 0.000 0.235 86 D C -1.029 175.386 176.300 0.191 0.000 1.149 86 D CA 0.122 54.202 54.000 0.132 0.000 0.850 86 D CB 1.478 42.335 40.800 0.095 0.000 1.061 86 D HN 0.659 nan 8.370 nan 0.000 0.487 87 A N 3.227 126.148 122.820 0.170 0.000 2.371 87 A HA 0.528 4.831 4.320 -0.030 0.000 0.311 87 A C -0.919 176.755 177.584 0.151 0.000 1.068 87 A CA -0.817 51.344 52.037 0.206 0.000 0.744 87 A CB 1.288 20.424 19.000 0.226 0.000 1.239 87 A HN 0.311 nan 8.150 nan 0.000 0.435 88 D N 1.457 121.947 120.400 0.150 0.000 2.344 88 D HA 0.410 5.032 4.640 -0.030 0.000 0.239 88 D C -0.360 175.995 176.300 0.091 0.000 1.064 88 D CA -0.059 54.004 54.000 0.104 0.000 0.829 88 D CB 1.939 42.793 40.800 0.089 0.000 1.129 88 D HN 0.197 nan 8.370 nan 0.000 0.506 89 V N 3.268 123.211 119.914 0.048 0.000 2.521 89 V HA -0.008 4.094 4.120 -0.030 0.000 0.286 89 V C 1.446 177.506 176.094 -0.057 0.000 1.034 89 V CA 0.065 62.331 62.300 -0.056 0.000 1.045 89 V CB 1.412 33.205 31.823 -0.051 0.000 0.974 89 V HN 0.427 nan 8.190 nan 0.000 0.480 90 V N 3.667 123.521 119.914 -0.100 0.000 2.599 90 V HA 0.123 4.225 4.120 -0.030 0.000 0.245 90 V C 0.469 176.506 176.094 -0.094 0.000 1.046 90 V CA 1.455 63.723 62.300 -0.054 0.000 1.065 90 V CB -0.004 31.805 31.823 -0.024 0.000 0.703 90 V HN 1.103 nan 8.190 nan 0.000 0.464 91 D N -1.831 118.470 120.400 -0.165 0.000 2.738 91 D HA 0.312 4.934 4.640 -0.030 0.000 0.229 91 D C -1.511 174.705 176.300 -0.140 0.000 1.200 91 D CA -0.402 53.524 54.000 -0.124 0.000 0.746 91 D CB 1.031 41.765 40.800 -0.111 0.000 1.597 91 D HN 0.048 nan 8.370 nan 0.000 0.471 92 I N 2.345 122.889 120.570 -0.044 0.000 2.468 92 I HA 0.407 4.560 4.170 -0.030 0.000 0.285 92 I C -0.620 175.529 176.117 0.054 0.000 1.039 92 I CA -0.662 60.657 61.300 0.031 0.000 1.074 92 I CB 1.938 40.019 38.000 0.135 0.000 1.228 92 I HN 0.231 nan 8.210 nan 0.000 0.436 93 S N 4.906 120.620 115.700 0.024 0.000 2.482 93 S HA 0.662 5.114 4.470 -0.030 0.000 0.303 93 S C -0.425 174.195 174.600 0.033 0.000 1.091 93 S CA -0.574 57.642 58.200 0.027 0.000 1.057 93 S CB 2.244 65.442 63.200 -0.004 0.000 1.031 93 S HN 0.287 nan 8.310 nan 0.000 0.485 94 V N 3.273 123.241 119.914 0.091 0.000 2.448 94 V HA 0.589 4.691 4.120 -0.030 0.000 0.295 94 V C 0.246 176.460 176.094 0.201 0.000 1.025 94 V CA -0.818 61.549 62.300 0.112 0.000 0.859 94 V CB 1.595 33.538 31.823 0.201 0.000 0.988 94 V HN 0.946 nan 8.190 nan 0.000 0.431 95 S N 4.512 120.328 115.700 0.194 0.000 2.713 95 S HA 0.551 5.004 4.470 -0.030 0.000 0.283 95 S C -1.842 172.944 174.600 0.310 0.000 1.161 95 S CA -1.470 56.876 58.200 0.243 0.000 0.999 95 S CB 1.750 64.995 63.200 0.075 0.000 1.039 95 S HN 0.454 nan 8.310 nan 0.000 0.548 96 P HA -0.214 nan 4.420 nan 0.000 0.217 96 P C 0.927 178.013 177.300 -0.357 0.000 1.162 96 P CA 1.808 64.321 63.100 -0.978 0.000 0.901 96 P CB -0.246 31.006 31.700 -0.746 0.000 0.793 97 D N -1.498 118.811 120.400 -0.152 0.000 2.338 97 D HA 0.013 4.635 4.640 -0.030 0.000 0.239 97 D C 1.056 177.362 176.300 0.010 0.000 1.095 97 D CA 0.749 54.710 54.000 -0.065 0.000 0.888 97 D CB -0.988 39.778 40.800 -0.058 0.000 0.899 97 D HN 0.300 nan 8.370 nan 0.000 0.525 98 G N 0.244 109.093 108.800 0.081 0.000 2.182 98 G HA2 -0.242 3.700 3.960 -0.030 0.000 0.248 98 G HA3 -0.242 3.700 3.960 -0.030 0.000 0.248 98 G C 0.147 175.040 174.900 -0.012 0.000 1.042 98 G CA 0.232 45.383 45.100 0.086 0.000 0.775 98 G HN 0.414 nan 8.290 nan 0.000 0.501 99 T N 0.556 115.094 114.554 -0.027 0.000 2.780 99 T HA 0.494 4.826 4.350 -0.030 0.000 0.294 99 T C 0.636 175.219 174.700 -0.196 0.000 0.949 99 T CA -0.144 61.890 62.100 -0.111 0.000 1.074 99 T CB 1.876 70.706 68.868 -0.063 0.000 0.910 99 T HN 0.450 nan 8.240 nan 0.000 0.501 100 V N 4.991 124.627 119.914 -0.463 0.000 2.472 100 V HA 0.382 4.484 4.120 -0.030 0.000 0.290 100 V C 0.092 175.890 176.094 -0.493 0.000 1.037 100 V CA -0.765 61.176 62.300 -0.598 0.000 0.908 100 V CB 1.556 32.677 31.823 -1.170 0.000 0.985 100 V HN 0.778 nan 8.190 nan 0.000 0.454 101 Q N 3.374 123.032 119.800 -0.236 0.000 2.363 101 Q HA 0.393 4.715 4.340 -0.030 0.000 0.265 101 Q C -1.619 174.393 176.000 0.021 0.000 1.032 101 Q CA -0.517 55.237 55.803 -0.082 0.000 0.746 101 Q CB 2.504 31.216 28.738 -0.044 0.000 1.237 101 Q HN 0.790 nan 8.270 nan 0.000 0.475 102 Y N 3.151 123.445 120.300 -0.010 0.000 2.387 102 Y HA 0.590 5.122 4.550 -0.031 0.000 0.336 102 Y C -1.615 174.330 175.900 0.075 0.000 1.067 102 Y CA -1.047 57.107 58.100 0.090 0.000 1.114 102 Y CB 1.000 39.631 38.460 0.284 0.000 1.208 102 Y HN 0.555 nan 8.280 nan 0.000 0.458 103 L N 6.634 127.613 121.223 -0.407 0.000 2.476 103 L HA 0.447 4.769 4.340 -0.030 0.000 0.269 103 L C -1.479 175.174 176.870 -0.362 0.000 0.965 103 L CA -0.357 54.328 54.840 -0.258 0.000 0.845 103 L CB 1.790 43.697 42.059 -0.253 0.000 1.259 103 L HN 0.811 nan 8.230 nan 0.000 0.403 104 E N 4.037 124.217 120.200 -0.034 0.000 2.312 104 E HA 0.608 4.940 4.350 -0.030 0.000 0.267 104 E C -1.222 175.626 176.600 0.414 0.000 0.894 104 E CA -1.110 55.369 56.400 0.132 0.000 0.773 104 E CB 2.112 31.967 29.700 0.257 0.000 1.241 104 E HN 0.531 nan 8.360 nan 0.000 0.432 105 R N 2.402 123.120 120.500 0.364 0.000 2.387 105 R HA 0.432 4.754 4.340 -0.030 0.000 0.314 105 R C -1.330 175.128 176.300 0.263 0.000 0.958 105 R CA -0.566 55.721 56.100 0.313 0.000 0.846 105 R CB 0.665 31.074 30.300 0.181 0.000 1.147 105 R HN 0.606 nan 8.270 nan 0.000 0.447 106 F N 0.648 120.665 119.950 0.112 0.000 2.640 106 F HA 0.732 5.241 4.527 -0.031 0.000 0.324 106 F C -1.155 174.653 175.800 0.013 0.000 1.077 106 F CA -0.965 57.085 58.000 0.084 0.000 0.965 106 F CB 1.805 40.896 39.000 0.152 0.000 1.351 106 F HN 0.384 nan 8.300 nan 0.000 0.487 107 S N 1.115 116.852 115.700 0.062 0.000 2.541 107 S HA 0.971 5.423 4.470 -0.030 0.000 0.280 107 S C -1.070 173.577 174.600 0.079 0.000 1.112 107 S CA -0.272 57.883 58.200 -0.076 0.000 0.925 107 S CB 1.360 64.541 63.200 -0.031 0.000 1.067 107 S HN 1.737 nan 8.310 nan 0.000 0.479 108 A N 1.666 124.453 122.820 -0.055 0.000 2.606 108 A HA 0.832 5.134 4.320 -0.030 0.000 0.293 108 A C -1.045 176.369 177.584 -0.284 0.000 1.082 108 A CA -0.982 50.979 52.037 -0.126 0.000 0.685 108 A CB 1.505 20.396 19.000 -0.183 0.000 1.284 108 A HN 0.922 nan 8.150 nan 0.000 0.408 109 R N 1.131 121.470 120.500 -0.268 0.000 2.246 109 R HA 0.592 4.914 4.340 -0.030 0.000 0.332 109 R C -1.494 174.586 176.300 -0.367 0.000 0.974 109 R CA -0.228 55.672 56.100 -0.334 0.000 0.837 109 R CB 0.899 31.074 30.300 -0.209 0.000 1.145 109 R HN 0.523 nan 8.270 nan 0.000 0.467 110 V N 5.610 125.163 119.914 -0.601 0.000 2.427 110 V HA 0.284 4.387 4.120 -0.030 0.000 0.286 110 V C 0.001 175.900 176.094 -0.325 0.000 1.034 110 V CA -0.946 61.023 62.300 -0.552 0.000 0.893 110 V CB 1.552 32.781 31.823 -0.991 0.000 0.982 110 V HN 0.608 nan 8.190 nan 0.000 0.452 111 L N 3.745 124.905 121.223 -0.106 0.000 2.292 111 L HA 0.591 4.913 4.340 -0.030 0.000 0.284 111 L C 0.177 177.112 176.870 0.108 0.000 1.065 111 L CA 0.743 55.590 54.840 0.012 0.000 0.806 111 L CB 1.211 43.292 42.059 0.038 0.000 1.175 111 L HN 0.827 nan 8.230 nan 0.000 0.431 112 S N 6.006 121.800 115.700 0.157 0.000 2.599 112 S HA 0.435 4.887 4.470 -0.030 0.000 0.269 112 S C -2.671 172.030 174.600 0.168 0.000 1.135 112 S CA -0.713 57.615 58.200 0.212 0.000 1.027 112 S CB 1.624 65.012 63.200 0.313 0.000 1.129 112 S HN 0.418 nan 8.310 nan 0.000 0.458 113 P HA 0.249 nan 4.420 nan 0.000 0.267 113 P C -0.974 176.379 177.300 0.088 0.000 1.200 113 P CA -0.246 62.937 63.100 0.137 0.000 0.772 113 P CB 0.440 32.217 31.700 0.128 0.000 0.855 114 L N 1.627 122.883 121.223 0.055 0.000 2.342 114 L HA 0.457 4.779 4.340 -0.030 0.000 0.271 114 L C 0.434 177.197 176.870 -0.177 0.000 1.008 114 L CA -0.837 53.900 54.840 -0.172 0.000 0.818 114 L CB 1.573 43.342 42.059 -0.483 0.000 1.296 114 L HN 0.260 nan 8.230 nan 0.000 0.427 115 D N 1.050 121.333 120.400 -0.195 0.000 2.428 115 D HA 0.226 4.848 4.640 -0.030 0.000 0.221 115 D C 0.125 176.395 176.300 -0.051 0.000 1.123 115 D CA -0.209 53.755 54.000 -0.061 0.000 0.869 115 D CB 0.749 41.507 40.800 -0.071 0.000 1.032 115 D HN 0.265 nan 8.370 nan 0.000 0.506 116 F N 2.113 122.292 119.950 0.382 0.000 2.797 116 F HA 0.208 4.718 4.527 -0.030 0.000 0.302 116 F C 2.289 178.355 175.800 0.443 0.000 1.130 116 F CA -0.155 58.080 58.000 0.392 0.000 1.387 116 F CB 0.069 39.229 39.000 0.267 0.000 1.107 116 F HN 0.266 nan 8.300 nan 0.000 0.577 117 R N 0.470 121.247 120.500 0.461 0.000 2.133 117 R HA -0.157 4.166 4.340 -0.030 0.000 0.247 117 R C 1.356 177.904 176.300 0.413 0.000 1.151 117 R CA 1.513 57.840 56.100 0.378 0.000 0.971 117 R CB -0.141 30.160 30.300 0.001 0.000 0.866 117 R HN 0.233 nan 8.270 nan 0.000 0.447 118 R N -1.014 119.657 120.500 0.285 0.000 2.507 118 R HA 0.070 4.392 4.340 -0.030 0.000 0.298 118 R C -0.634 175.912 176.300 0.410 0.000 0.999 118 R CA -0.376 55.867 56.100 0.238 0.000 1.082 118 R CB 0.350 30.706 30.300 0.093 0.000 1.246 118 R HN 0.140 nan 8.270 nan 0.000 0.553 119 Y N 3.657 124.120 120.300 0.272 0.000 2.610 119 Y HA 0.015 4.547 4.550 -0.030 0.000 0.332 119 Y C -1.688 174.242 175.900 0.052 0.000 1.201 119 Y CA -1.511 56.675 58.100 0.142 0.000 1.465 119 Y CB 0.827 39.433 38.460 0.243 0.000 1.283 119 Y HN -0.004 nan 8.280 nan 0.000 0.563 120 P HA 0.105 nan 4.420 nan 0.000 0.254 120 P C -0.723 175.993 177.300 -0.973 0.000 1.620 120 P CA 0.299 62.508 63.100 -1.484 0.000 1.050 120 P CB -0.431 29.860 31.700 -2.348 0.000 1.539 121 F N 1.030 120.920 119.950 -0.101 0.000 2.819 121 F HA 0.171 4.680 4.527 -0.030 0.000 0.294 121 F C 1.041 176.893 175.800 0.087 0.000 1.166 121 F CA -0.859 57.110 58.000 -0.051 0.000 1.374 121 F CB -0.121 38.802 39.000 -0.128 0.000 0.956 121 F HN -0.043 nan 8.300 nan 0.000 0.509 122 D N -0.868 119.622 120.400 0.150 0.000 2.332 122 D HA 0.451 5.073 4.640 -0.030 0.000 0.252 122 D C -0.291 176.129 176.300 0.200 0.000 1.050 122 D CA -0.373 53.742 54.000 0.192 0.000 0.970 122 D CB 1.890 42.808 40.800 0.196 0.000 1.141 122 D HN -0.069 nan 8.370 nan 0.000 0.485 123 S N -0.305 115.510 115.700 0.191 0.000 2.599 123 S HA 0.469 4.922 4.470 -0.030 0.000 0.294 123 S C -0.716 173.965 174.600 0.135 0.000 1.094 123 S CA -0.838 57.484 58.200 0.202 0.000 0.931 123 S CB 2.122 65.406 63.200 0.139 0.000 1.093 123 S HN 0.402 nan 8.310 nan 0.000 0.488 124 Q N 0.709 120.560 119.800 0.085 0.000 2.456 124 Q HA 0.532 4.854 4.340 -0.030 0.000 0.283 124 Q C -1.300 174.640 176.000 -0.099 0.000 1.084 124 Q CA -0.642 55.138 55.803 -0.039 0.000 0.801 124 Q CB 2.047 30.694 28.738 -0.152 0.000 1.434 124 Q HN 0.618 nan 8.270 nan 0.000 0.419 125 T N 1.704 116.185 114.554 -0.122 0.000 2.912 125 T HA 0.489 4.821 4.350 -0.030 0.000 0.326 125 T C 0.210 174.717 174.700 -0.321 0.000 1.080 125 T CA -0.428 61.542 62.100 -0.216 0.000 1.000 125 T CB 0.116 68.869 68.868 -0.192 0.000 1.008 125 T HN 0.226 nan 8.240 nan 0.000 0.473 126 L N 3.976 124.981 121.223 -0.364 0.000 2.417 126 L HA 0.449 4.771 4.340 -0.030 0.000 0.268 126 L C 0.580 177.251 176.870 -0.333 0.000 1.158 126 L CA -0.684 53.971 54.840 -0.308 0.000 0.819 126 L CB 0.407 42.091 42.059 -0.625 0.000 1.112 126 L HN 0.525 nan 8.230 nan 0.000 0.458 127 H N 3.312 122.390 119.070 0.013 0.000 2.572 127 H HA 0.544 5.082 4.556 -0.030 0.000 0.359 127 H C -0.764 174.527 175.328 -0.061 0.000 1.134 127 H CA -0.590 55.376 56.048 -0.137 0.000 1.187 127 H CB 2.718 32.188 29.762 -0.487 0.000 1.597 127 H HN 0.405 nan 8.280 nan 0.000 0.524 128 I N 3.369 123.987 120.570 0.080 0.000 2.411 128 I HA 0.127 4.279 4.170 -0.030 0.000 0.284 128 I C -1.031 175.176 176.117 0.150 0.000 1.012 128 I CA -0.665 60.738 61.300 0.173 0.000 1.119 128 I CB 0.952 39.135 38.000 0.305 0.000 1.261 128 I HN 0.369 nan 8.210 nan 0.000 0.448 129 Y N 6.343 126.862 120.300 0.364 0.000 2.404 129 Y HA 0.407 4.939 4.550 -0.030 0.000 0.344 129 Y C 0.213 176.255 175.900 0.235 0.000 0.970 129 Y CA -0.511 57.764 58.100 0.291 0.000 1.180 129 Y CB 0.840 39.415 38.460 0.192 0.000 1.138 129 Y HN 0.338 nan 8.280 nan 0.000 0.510 130 L N 5.180 126.589 121.223 0.310 0.000 2.371 130 L HA 0.480 4.802 4.340 -0.030 0.000 0.272 130 L C -0.242 176.663 176.870 0.057 0.000 1.124 130 L CA -0.443 54.411 54.840 0.022 0.000 0.816 130 L CB 1.448 43.517 42.059 0.017 0.000 1.129 130 L HN 0.657 nan 8.230 nan 0.000 0.448 131 I N 2.182 122.716 120.570 -0.059 0.000 2.994 131 I HA 0.598 4.750 4.170 -0.030 0.000 0.306 131 I C -1.553 174.501 176.117 -0.105 0.000 1.195 131 I CA -0.562 60.720 61.300 -0.030 0.000 1.001 131 I CB 2.683 40.696 38.000 0.022 0.000 1.244 131 I HN 0.299 nan 8.210 nan 0.000 0.437 132 V N 5.897 125.750 119.914 -0.102 0.000 3.012 132 V HA 0.615 4.717 4.120 -0.030 0.000 0.307 132 V C -1.363 174.654 176.094 -0.129 0.000 1.166 132 V CA -0.529 61.694 62.300 -0.129 0.000 0.974 132 V CB 2.302 34.043 31.823 -0.137 0.000 1.040 132 V HN 0.837 nan 8.190 nan 0.000 0.428 133 R N 3.458 123.886 120.500 -0.120 0.000 2.514 133 R HA 0.693 5.015 4.340 -0.030 0.000 0.301 133 R C -0.371 175.878 176.300 -0.085 0.000 0.962 133 R CA -0.258 55.772 56.100 -0.117 0.000 0.882 133 R CB 1.834 32.074 30.300 -0.100 0.000 1.143 133 R HN 0.801 nan 8.270 nan 0.000 0.452 134 S N 2.401 118.049 115.700 -0.088 0.000 2.572 134 S HA 0.168 4.621 4.470 -0.030 0.000 0.279 134 S C 0.307 174.884 174.600 -0.038 0.000 1.341 134 S CA -0.682 57.483 58.200 -0.057 0.000 1.043 134 S CB 1.015 64.174 63.200 -0.067 0.000 0.887 134 S HN 0.471 nan 8.310 nan 0.000 0.516 135 V N 0.184 120.088 119.914 -0.017 0.000 3.513 135 V HA 0.380 4.482 4.120 -0.030 0.000 0.297 135 V C 1.314 177.390 176.094 -0.029 0.000 1.058 135 V CA -0.551 61.744 62.300 -0.009 0.000 1.003 135 V CB 0.502 32.338 31.823 0.023 0.000 1.236 135 V HN 0.865 nan 8.190 nan 0.000 0.436 136 D N 0.352 120.735 120.400 -0.028 0.000 2.149 136 D HA -0.146 4.476 4.640 -0.030 0.000 0.201 136 D C 1.900 178.174 176.300 -0.044 0.000 0.972 136 D CA 1.996 55.976 54.000 -0.033 0.000 0.835 136 D CB 0.150 40.934 40.800 -0.027 0.000 0.966 136 D HN 0.912 nan 8.370 nan 0.000 0.476 137 T N -1.336 113.184 114.554 -0.057 0.000 3.085 137 T HA -0.014 4.318 4.350 -0.030 0.000 0.263 137 T C 1.124 175.775 174.700 -0.082 0.000 1.127 137 T CA -0.030 62.027 62.100 -0.072 0.000 1.103 137 T CB 0.283 69.096 68.868 -0.091 0.000 0.921 137 T HN 0.302 nan 8.240 nan 0.000 0.510 138 R N -0.711 119.741 120.500 -0.080 0.000 2.825 138 R HA 0.323 4.645 4.340 -0.030 0.000 0.274 138 R C -2.352 173.910 176.300 -0.063 0.000 1.026 138 R CA -0.948 55.105 56.100 -0.078 0.000 0.867 138 R CB 0.296 30.536 30.300 -0.100 0.000 1.268 138 R HN -0.134 nan 8.270 nan 0.000 0.491 139 N N 1.691 120.359 118.700 -0.053 0.000 2.455 139 N HA 0.416 5.138 4.740 -0.030 0.000 0.280 139 N C -0.494 174.994 175.510 -0.036 0.000 1.055 139 N CA -0.303 52.719 53.050 -0.046 0.000 0.961 139 N CB 0.940 39.401 38.487 -0.043 0.000 1.121 139 N HN 0.413 nan 8.380 nan 0.000 0.476 140 I N 0.911 121.462 120.570 -0.033 0.000 2.460 140 I HA 0.484 4.636 4.170 -0.030 0.000 0.298 140 I C -0.189 175.912 176.117 -0.028 0.000 0.989 140 I CA -1.013 60.278 61.300 -0.016 0.000 1.173 140 I CB 1.628 39.630 38.000 0.005 0.000 1.338 140 I HN -0.053 nan 8.210 nan 0.000 0.456 141 V N 6.420 126.330 119.914 -0.008 0.000 2.841 141 V HA 0.463 4.566 4.120 -0.030 0.000 0.310 141 V C -0.247 175.856 176.094 0.015 0.000 1.090 141 V CA -0.533 61.765 62.300 -0.004 0.000 0.930 141 V CB 2.817 34.641 31.823 0.003 0.000 1.014 141 V HN 0.496 nan 8.190 nan 0.000 0.425 142 L N 3.814 125.048 121.223 0.019 0.000 2.360 142 L HA 0.938 5.260 4.340 -0.030 0.000 0.271 142 L C 0.158 177.059 176.870 0.052 0.000 1.057 142 L CA -0.340 54.524 54.840 0.039 0.000 0.803 142 L CB 1.739 43.824 42.059 0.043 0.000 1.207 142 L HN 0.771 nan 8.230 nan 0.000 0.445 143 A N 1.627 124.489 122.820 0.070 0.000 2.556 143 A HA 0.743 5.045 4.320 -0.030 0.000 0.294 143 A C -1.256 176.376 177.584 0.079 0.000 1.091 143 A CA -0.493 51.580 52.037 0.061 0.000 0.704 143 A CB 1.827 20.861 19.000 0.057 0.000 1.300 143 A HN 0.310 nan 8.150 nan 0.000 0.406 144 V N 2.030 121.971 119.914 0.045 0.000 2.383 144 V HA 0.316 4.418 4.120 -0.030 0.000 0.275 144 V C -0.449 175.685 176.094 0.067 0.000 1.036 144 V CA -0.313 62.017 62.300 0.050 0.000 0.889 144 V CB 1.345 33.133 31.823 -0.058 0.000 0.985 144 V HN 0.846 nan 8.190 nan 0.000 0.459 145 D N 4.619 125.085 120.400 0.109 0.000 2.441 145 D HA 0.229 4.851 4.640 -0.030 0.000 0.221 145 D C 1.017 177.378 176.300 0.101 0.000 1.156 145 D CA -0.202 53.856 54.000 0.096 0.000 0.896 145 D CB 1.026 41.891 40.800 0.108 0.000 1.028 145 D HN 0.440 nan 8.370 nan 0.000 0.509 146 L N 2.565 123.829 121.223 0.068 0.000 2.263 146 L HA -0.172 4.150 4.340 -0.030 0.000 0.216 146 L C 1.989 178.915 176.870 0.094 0.000 1.111 146 L CA 0.910 55.790 54.840 0.067 0.000 0.773 146 L CB -0.190 41.891 42.059 0.037 0.000 0.906 146 L HN 0.373 nan 8.230 nan 0.000 0.439 147 E N 0.462 120.715 120.200 0.088 0.000 2.333 147 E HA -0.164 4.168 4.350 -0.030 0.000 0.198 147 E C 1.177 177.846 176.600 0.117 0.000 1.007 147 E CA 1.090 57.542 56.400 0.088 0.000 0.845 147 E CB 0.154 29.893 29.700 0.066 0.000 0.766 147 E HN 0.298 nan 8.360 nan 0.000 0.507 148 K N -0.835 119.656 120.400 0.153 0.000 2.592 148 K HA 0.238 4.540 4.320 -0.030 0.000 0.203 148 K C -1.226 175.560 176.600 0.311 0.000 1.070 148 K CA -0.177 56.228 56.287 0.196 0.000 1.062 148 K CB 1.737 34.334 32.500 0.163 0.000 0.814 148 K HN -0.151 nan 8.250 nan 0.000 0.502 149 V N 0.685 120.783 119.914 0.306 0.000 2.417 149 V HA 0.762 4.864 4.120 -0.030 0.000 0.291 149 V C 0.406 176.741 176.094 0.401 0.000 1.024 149 V CA -0.556 61.964 62.300 0.367 0.000 0.861 149 V CB 1.422 33.375 31.823 0.218 0.000 0.985 149 V HN 0.467 nan 8.190 nan 0.000 0.436 150 G N 4.399 113.512 108.800 0.522 0.000 2.427 150 G HA2 0.634 4.576 3.960 -0.030 0.000 0.306 150 G HA3 0.634 4.576 3.960 -0.030 0.000 0.306 150 G C -1.610 173.262 174.900 -0.047 0.000 1.280 150 G CA -0.485 44.839 45.100 0.373 0.000 0.837 150 G HN 0.790 nan 8.290 nan 0.000 0.482 151 K N -0.533 119.641 120.400 -0.376 0.000 2.578 151 K HA 0.462 4.764 4.320 -0.030 0.000 0.269 151 K C -1.175 175.158 176.600 -0.446 0.000 0.941 151 K CA -0.802 55.085 56.287 -0.666 0.000 0.847 151 K CB 1.899 34.207 32.500 -0.321 0.000 1.397 151 K HN 0.814 nan 8.250 nan 0.000 0.422 152 N N 1.028 119.498 118.700 -0.384 0.000 2.467 152 N HA 0.012 4.735 4.740 -0.030 0.000 0.262 152 N C 0.128 175.637 175.510 -0.002 0.000 1.234 152 N CA 0.189 53.235 53.050 -0.007 0.000 0.952 152 N CB 0.694 39.255 38.487 0.123 0.000 1.158 152 N HN 0.530 nan 8.380 nan 0.000 0.463 153 D N 0.136 120.567 120.400 0.052 0.000 2.149 153 D HA -0.154 4.468 4.640 -0.030 0.000 0.198 153 D C 0.383 176.707 176.300 0.041 0.000 0.990 153 D CA 1.306 55.333 54.000 0.044 0.000 0.839 153 D CB -0.207 40.623 40.800 0.050 0.000 0.948 153 D HN 0.666 nan 8.370 nan 0.000 0.460 154 D N 0.533 120.961 120.400 0.046 0.000 2.371 154 D HA -0.044 4.578 4.640 -0.030 0.000 0.221 154 D C 0.577 176.966 176.300 0.147 0.000 0.986 154 D CA 0.033 54.074 54.000 0.068 0.000 0.899 154 D CB 0.039 40.872 40.800 0.055 0.000 0.902 154 D HN 0.046 nan 8.370 nan 0.000 0.530 155 V N 3.019 122.982 119.914 0.082 0.000 2.441 155 V HA -0.057 4.045 4.120 -0.030 0.000 0.279 155 V C -0.028 176.143 176.094 0.129 0.000 0.990 155 V CA 0.207 62.543 62.300 0.059 0.000 1.116 155 V CB -1.401 30.373 31.823 -0.083 0.000 0.977 155 V HN 0.025 nan 8.190 nan 0.000 0.470 156 F N 5.317 125.254 119.950 -0.022 0.000 2.508 156 F HA 0.814 5.323 4.527 -0.030 0.000 0.325 156 F C -1.025 174.794 175.800 0.031 0.000 1.090 156 F CA -2.132 55.870 58.000 0.005 0.000 0.945 156 F CB 1.505 40.508 39.000 0.006 0.000 1.156 156 F HN 0.244 nan 8.300 nan 0.000 0.463 157 L N 4.053 125.203 121.223 -0.122 0.000 2.345 157 L HA 0.451 4.773 4.340 -0.030 0.000 0.274 157 L C -0.169 176.751 176.870 0.084 0.000 0.999 157 L CA -0.051 54.681 54.840 -0.180 0.000 0.849 157 L CB 1.014 42.998 42.059 -0.125 0.000 1.220 157 L HN 0.865 nan 8.230 nan 0.000 0.422 158 T N 4.503 119.088 114.554 0.052 0.000 2.718 158 T HA 0.269 4.601 4.350 -0.030 0.000 0.265 158 T C 1.228 176.099 174.700 0.285 0.000 1.014 158 T CA 1.516 63.754 62.100 0.229 0.000 1.172 158 T CB -0.224 68.767 68.868 0.204 0.000 1.007 158 T HN 1.199 nan 8.240 nan 0.000 0.500 159 G N 2.480 111.381 108.800 0.169 0.000 2.148 159 G HA2 -0.232 3.711 3.960 -0.030 0.000 0.254 159 G HA3 -0.232 3.711 3.960 -0.030 0.000 0.254 159 G C -0.235 174.523 174.900 -0.237 0.000 0.981 159 G CA -0.059 45.036 45.100 -0.009 0.000 0.670 159 G HN 0.702 nan 8.290 nan 0.000 0.528 160 W N -0.267 121.061 121.300 0.046 0.000 3.033 160 W HA 0.625 5.268 4.660 -0.029 0.000 0.336 160 W C -0.750 175.777 176.519 0.014 0.000 1.173 160 W CA -0.898 56.461 57.345 0.023 0.000 1.185 160 W CB 1.366 30.819 29.460 -0.011 0.000 1.425 160 W HN -0.081 nan 8.180 nan 0.000 0.536 161 D N 2.007 122.568 120.400 0.268 0.000 2.217 161 D HA 0.413 5.035 4.640 -0.030 0.000 0.243 161 D C -0.450 175.937 176.300 0.144 0.000 1.054 161 D CA -0.341 53.755 54.000 0.160 0.000 0.838 161 D CB 1.713 42.580 40.800 0.111 0.000 1.162 161 D HN 0.175 nan 8.370 nan 0.000 0.472 162 I N 2.596 123.218 120.570 0.087 0.000 2.301 162 I HA 0.046 4.198 4.170 -0.030 0.000 0.292 162 I C 1.331 177.473 176.117 0.042 0.000 1.046 162 I CA -0.232 61.090 61.300 0.037 0.000 1.282 162 I CB 1.198 39.197 38.000 -0.002 0.000 1.409 162 I HN 0.254 nan 8.210 nan 0.000 0.484 163 E N 3.445 123.669 120.200 0.041 0.000 2.033 163 E HA -0.019 4.313 4.350 -0.030 0.000 0.189 163 E C 0.115 176.741 176.600 0.045 0.000 0.979 163 E CA 0.815 57.242 56.400 0.044 0.000 0.802 163 E CB 0.334 30.060 29.700 0.044 0.000 0.763 163 E HN 0.755 nan 8.360 nan 0.000 0.449 164 S N -1.555 114.174 115.700 0.049 0.000 2.578 164 S HA 0.458 4.910 4.470 -0.030 0.000 0.272 164 S C -1.606 173.087 174.600 0.154 0.000 1.145 164 S CA -1.002 57.246 58.200 0.080 0.000 0.835 164 S CB 0.714 63.943 63.200 0.049 0.000 1.104 164 S HN 0.035 nan 8.310 nan 0.000 0.458 165 F N 2.574 122.516 119.950 -0.014 0.000 2.500 165 F HA 0.711 5.220 4.527 -0.030 0.000 0.349 165 F C -0.134 175.689 175.800 0.039 0.000 1.127 165 F CA 0.207 58.209 58.000 0.003 0.000 0.998 165 F CB 1.538 40.541 39.000 0.005 0.000 1.237 165 F HN 1.080 nan 8.300 nan 0.000 0.439 166 T N 2.362 116.721 114.554 -0.325 0.000 2.883 166 T HA 0.932 5.264 4.350 -0.030 0.000 0.296 166 T C -1.072 173.364 174.700 -0.440 0.000 1.117 166 T CA -0.775 61.137 62.100 -0.314 0.000 1.006 166 T CB 1.700 70.480 68.868 -0.146 0.000 1.191 166 T HN 0.838 nan 8.240 nan 0.000 0.508 167 A N 1.196 123.758 122.820 -0.430 0.000 2.355 167 A HA 0.735 5.037 4.320 -0.030 0.000 0.324 167 A C -0.277 177.113 177.584 -0.323 0.000 1.117 167 A CA -0.855 50.832 52.037 -0.583 0.000 0.785 167 A CB 1.463 19.837 19.000 -1.042 0.000 1.254 167 A HN 0.934 nan 8.150 nan 0.000 0.453 168 V N 3.788 123.556 119.914 -0.243 0.000 2.405 168 V HA 0.088 4.191 4.120 -0.030 0.000 0.264 168 V C 1.757 177.777 176.094 -0.124 0.000 1.048 168 V CA 0.513 62.741 62.300 -0.119 0.000 0.966 168 V CB 0.622 32.423 31.823 -0.038 0.000 1.015 168 V HN 1.005 nan 8.190 nan 0.000 0.477 169 V N 2.602 122.459 119.914 -0.095 0.000 2.469 169 V HA -0.077 4.025 4.120 -0.030 0.000 0.251 169 V C 1.195 177.269 176.094 -0.033 0.000 1.064 169 V CA 1.238 63.495 62.300 -0.070 0.000 1.066 169 V CB -0.466 31.330 31.823 -0.045 0.000 0.667 169 V HN 0.658 nan 8.190 nan 0.000 0.461 170 K N 2.900 123.290 120.400 -0.017 0.000 2.267 170 K HA 0.418 4.720 4.320 -0.030 0.000 0.282 170 K C -2.375 174.239 176.600 0.022 0.000 1.078 170 K CA -2.409 53.882 56.287 0.006 0.000 0.903 170 K CB 0.704 33.209 32.500 0.008 0.000 1.111 170 K HN 0.356 nan 8.250 nan 0.000 0.475 171 P HA 0.063 nan 4.420 nan 0.000 0.270 171 P C -1.168 176.178 177.300 0.077 0.000 1.223 171 P CA -0.463 62.674 63.100 0.062 0.000 0.785 171 P CB 0.912 32.645 31.700 0.056 0.000 0.923 172 A N 2.429 125.319 122.820 0.117 0.000 2.252 172 A HA 0.400 4.702 4.320 -0.030 0.000 0.309 172 A C -0.128 177.601 177.584 0.240 0.000 1.285 172 A CA -0.505 51.618 52.037 0.144 0.000 0.900 172 A CB -0.310 18.758 19.000 0.114 0.000 1.157 172 A HN 0.452 nan 8.150 nan 0.000 0.536 173 N N 1.741 120.556 118.700 0.192 0.000 2.399 173 N HA 0.786 5.509 4.740 -0.030 0.000 0.295 173 N C -0.823 174.828 175.510 0.235 0.000 1.048 173 N CA -0.031 53.098 53.050 0.131 0.000 0.886 173 N CB 1.407 39.913 38.487 0.032 0.000 1.185 173 N HN 0.629 nan 8.380 nan 0.000 0.487 174 F N -1.273 118.664 119.950 -0.022 0.000 2.741 174 F HA 0.802 5.312 4.527 -0.030 0.000 0.313 174 F C -1.163 174.623 175.800 -0.023 0.000 1.153 174 F CA -1.558 56.428 58.000 -0.024 0.000 0.931 174 F CB 0.732 39.713 39.000 -0.031 0.000 1.335 174 F HN 0.349 nan 8.300 nan 0.000 0.460 175 A N 1.747 124.616 122.820 0.081 0.000 2.301 175 A HA 0.774 5.076 4.320 -0.030 0.000 0.312 175 A C -1.636 175.990 177.584 0.069 0.000 1.182 175 A CA -0.612 51.415 52.037 -0.016 0.000 0.826 175 A CB 1.249 20.261 19.000 0.020 0.000 1.134 175 A HN 1.129 nan 8.150 nan 0.000 0.501 176 L N 1.507 122.715 121.223 -0.026 0.000 2.504 176 L HA 0.438 4.760 4.340 -0.030 0.000 0.265 176 L C -0.062 176.809 176.870 0.001 0.000 0.975 176 L CA 0.179 55.045 54.840 0.043 0.000 0.864 176 L CB 0.474 42.573 42.059 0.066 0.000 1.212 176 L HN 0.953 nan 8.230 nan 0.000 0.416 177 E N 3.703 123.912 120.200 0.015 0.000 2.230 177 E HA -0.256 4.076 4.350 -0.030 0.000 0.206 177 E C -0.362 176.230 176.600 -0.013 0.000 1.309 177 E CA 0.887 57.288 56.400 0.001 0.000 0.697 177 E CB -0.741 28.958 29.700 -0.002 0.000 1.146 177 E HN 0.895 nan 8.360 nan 0.000 0.363 178 D N -0.834 119.559 120.400 -0.012 0.000 2.911 178 D HA -0.211 4.411 4.640 -0.030 0.000 0.227 178 D C -0.204 176.075 176.300 -0.035 0.000 1.164 178 D CA 1.256 55.244 54.000 -0.020 0.000 0.782 178 D CB -0.078 40.713 40.800 -0.015 0.000 1.094 178 D HN 0.297 nan 8.370 nan 0.000 0.425 179 R N -0.320 120.148 120.500 -0.053 0.000 2.740 179 R HA 0.484 4.806 4.340 -0.030 0.000 0.273 179 R C -0.403 175.825 176.300 -0.120 0.000 0.998 179 R CA -0.865 55.191 56.100 -0.074 0.000 0.900 179 R CB 1.579 31.837 30.300 -0.071 0.000 1.223 179 R HN 0.018 nan 8.270 nan 0.000 0.466 180 L N 1.188 122.334 121.223 -0.128 0.000 2.371 180 L HA 0.282 4.604 4.340 -0.030 0.000 0.272 180 L C -0.241 176.472 176.870 -0.262 0.000 1.124 180 L CA 0.297 55.026 54.840 -0.184 0.000 0.816 180 L CB 0.749 42.732 42.059 -0.127 0.000 1.129 180 L HN 0.564 nan 8.230 nan 0.000 0.448 181 E N 1.993 121.913 120.200 -0.465 0.000 2.224 181 E HA 0.368 4.700 4.350 -0.030 0.000 0.265 181 E C -1.534 174.763 176.600 -0.505 0.000 0.878 181 E CA -0.354 55.721 56.400 -0.541 0.000 0.759 181 E CB 1.765 30.998 29.700 -0.778 0.000 1.164 181 E HN 0.455 nan 8.360 nan 0.000 0.414 182 S N 3.918 119.477 115.700 -0.235 0.000 2.474 182 S HA 0.405 4.858 4.470 -0.030 0.000 0.321 182 S C -1.104 173.497 174.600 0.002 0.000 1.080 182 S CA -0.731 57.415 58.200 -0.089 0.000 1.106 182 S CB 0.285 63.453 63.200 -0.052 0.000 0.984 182 S HN 0.456 nan 8.310 nan 0.000 0.464 183 K N 5.474 125.941 120.400 0.111 0.000 2.345 183 K HA 0.610 4.912 4.320 -0.030 0.000 0.255 183 K C -1.468 175.244 176.600 0.187 0.000 0.934 183 K CA -0.737 55.655 56.287 0.175 0.000 0.801 183 K CB 0.973 33.637 32.500 0.274 0.000 1.137 183 K HN 0.572 nan 8.250 nan 0.000 0.424 184 L N 2.439 123.797 121.223 0.226 0.000 2.334 184 L HA 0.363 4.685 4.340 -0.030 0.000 0.273 184 L C -0.869 176.209 176.870 0.346 0.000 1.013 184 L CA -0.945 54.028 54.840 0.221 0.000 0.816 184 L CB 1.916 44.101 42.059 0.210 0.000 1.278 184 L HN 0.761 nan 8.230 nan 0.000 0.431 185 D N 1.722 122.252 120.400 0.217 0.000 2.464 185 D HA 0.220 4.842 4.640 -0.030 0.000 0.243 185 D C -1.140 175.165 176.300 0.008 0.000 1.104 185 D CA -0.213 53.917 54.000 0.216 0.000 0.883 185 D CB 0.397 41.379 40.800 0.303 0.000 1.050 185 D HN 0.127 nan 8.370 nan 0.000 0.524 186 Y N 1.842 122.134 120.300 -0.012 0.000 2.316 186 Y HA 0.286 4.818 4.550 -0.031 0.000 0.331 186 Y C 0.786 176.629 175.900 -0.095 0.000 1.083 186 Y CA -0.241 57.800 58.100 -0.098 0.000 1.206 186 Y CB 1.124 39.587 38.460 0.004 0.000 1.195 186 Y HN 0.132 nan 8.280 nan 0.000 0.497 187 Q N 3.835 123.586 119.800 -0.081 0.000 2.340 187 Q HA 0.470 4.793 4.340 -0.030 0.000 0.268 187 Q C -1.631 174.399 176.000 0.050 0.000 1.031 187 Q CA -1.211 54.520 55.803 -0.120 0.000 0.804 187 Q CB 2.836 31.459 28.738 -0.192 0.000 1.286 187 Q HN 0.480 nan 8.270 nan 0.000 0.448 188 L N 2.446 123.682 121.223 0.022 0.000 2.316 188 L HA 0.438 4.760 4.340 -0.030 0.000 0.280 188 L C -1.028 175.766 176.870 -0.126 0.000 1.006 188 L CA -0.205 54.672 54.840 0.061 0.000 0.836 188 L CB 1.270 43.278 42.059 -0.085 0.000 1.221 188 L HN 0.504 nan 8.230 nan 0.000 0.418 189 R N 6.071 126.535 120.500 -0.060 0.000 2.229 189 R HA 0.708 5.030 4.340 -0.030 0.000 0.328 189 R C -0.675 175.595 176.300 -0.049 0.000 1.009 189 R CA -0.312 55.747 56.100 -0.068 0.000 0.864 189 R CB 0.814 31.099 30.300 -0.025 0.000 1.085 189 R HN 0.801 nan 8.270 nan 0.000 0.453 190 I N -0.802 119.735 120.570 -0.054 0.000 2.934 190 I HA 0.674 4.826 4.170 -0.030 0.000 0.306 190 I C -0.779 175.462 176.117 0.207 0.000 1.110 190 I CA -0.886 60.437 61.300 0.038 0.000 1.019 190 I CB 2.598 40.533 38.000 -0.109 0.000 1.227 190 I HN 0.526 nan 8.210 nan 0.000 0.434 191 S N 2.594 118.496 115.700 0.337 0.000 2.547 191 S HA 0.529 4.981 4.470 -0.030 0.000 0.281 191 S C -0.665 174.114 174.600 0.299 0.000 1.118 191 S CA -0.938 57.473 58.200 0.353 0.000 0.947 191 S CB 1.958 65.283 63.200 0.209 0.000 1.053 191 S HN 0.944 nan 8.310 nan 0.000 0.482 192 R N 1.569 122.068 120.500 -0.001 0.000 2.537 192 R HA 0.138 4.460 4.340 -0.030 0.000 0.280 192 R C -0.377 175.770 176.300 -0.255 0.000 1.058 192 R CA -0.036 55.692 56.100 -0.621 0.000 1.057 192 R CB 0.337 30.086 30.300 -0.918 0.000 0.973 192 R HN 0.766 nan 8.270 nan 0.000 0.438 193 Q N 4.681 124.301 119.800 -0.299 0.000 2.389 193 Q HA 0.039 4.361 4.340 -0.030 0.000 0.244 193 Q C -0.264 175.639 176.000 -0.162 0.000 1.056 193 Q CA -0.200 55.477 55.803 -0.210 0.000 0.908 193 Q CB 0.411 29.059 28.738 -0.150 0.000 1.273 193 Q HN 0.719 nan 8.270 nan 0.000 0.471 194 Y N 0.008 120.276 120.300 -0.053 0.000 2.561 194 Y HA -0.036 4.496 4.550 -0.030 0.000 0.291 194 Y C 1.420 177.393 175.900 0.121 0.000 1.141 194 Y CA -0.371 57.654 58.100 -0.125 0.000 1.303 194 Y CB -0.311 37.916 38.460 -0.388 0.000 1.015 194 Y HN 0.564 nan 8.280 nan 0.000 0.547 195 F N 2.821 122.557 119.950 -0.357 0.000 2.039 195 F HA -0.408 4.101 4.527 -0.030 0.000 0.296 195 F C 2.729 178.522 175.800 -0.012 0.000 1.119 195 F CA 2.949 60.849 58.000 -0.167 0.000 1.211 195 F CB -0.874 37.991 39.000 -0.225 0.000 0.956 195 F HN 0.233 nan 8.300 nan 0.000 0.496 196 S N -1.073 114.773 115.700 0.243 0.000 2.419 196 S HA -0.266 4.186 4.470 -0.030 0.000 0.233 196 S C 1.904 176.406 174.600 -0.164 0.000 1.016 196 S CA 1.226 59.449 58.200 0.038 0.000 0.974 196 S CB -1.555 61.649 63.200 0.007 0.000 0.786 196 S HN 0.578 nan 8.310 nan 0.000 0.492 197 Y N 1.734 121.968 120.300 -0.111 0.000 2.315 197 Y HA -0.037 4.495 4.550 -0.030 0.000 0.288 197 Y C 2.156 177.966 175.900 -0.150 0.000 1.154 197 Y CA 1.029 59.045 58.100 -0.139 0.000 1.229 197 Y CB -0.646 37.678 38.460 -0.227 0.000 0.980 197 Y HN 0.284 nan 8.280 nan 0.000 0.540 198 I N 0.517 121.058 120.570 -0.049 0.000 2.110 198 I HA -0.220 3.932 4.170 -0.030 0.000 0.236 198 I C -0.390 175.621 176.117 -0.177 0.000 1.068 198 I CA 1.162 62.390 61.300 -0.120 0.000 1.333 198 I CB -1.447 36.446 38.000 -0.178 0.000 1.054 198 I HN 0.097 nan 8.210 nan 0.000 0.402 199 P HA -0.052 nan 4.420 nan 0.000 0.224 199 P C 0.859 178.099 177.300 -0.100 0.000 1.157 199 P CA 1.373 64.390 63.100 -0.138 0.000 0.799 199 P CB -0.132 31.506 31.700 -0.103 0.000 0.809 200 N N -0.665 117.974 118.700 -0.102 0.000 2.376 200 N HA 0.069 4.791 4.740 -0.030 0.000 0.177 200 N C 1.748 177.225 175.510 -0.055 0.000 1.024 200 N CA 0.905 53.921 53.050 -0.057 0.000 0.893 200 N CB 0.281 38.716 38.487 -0.087 0.000 0.980 200 N HN 0.276 nan 8.380 nan 0.000 0.439 201 I N -0.721 119.763 120.570 -0.143 0.000 3.814 201 I HA 0.109 4.261 4.170 -0.030 0.000 0.264 201 I C 1.660 177.550 176.117 -0.380 0.000 1.145 201 I CA -0.065 61.089 61.300 -0.244 0.000 1.375 201 I CB 0.410 38.396 38.000 -0.023 0.000 1.638 201 I HN -0.179 nan 8.210 nan 0.000 0.432 202 I N 1.344 121.782 120.570 -0.219 0.000 2.099 202 I HA -0.316 3.836 4.170 -0.030 0.000 0.239 202 I C 2.421 178.317 176.117 -0.368 0.000 1.066 202 I CA 1.847 63.012 61.300 -0.226 0.000 1.324 202 I CB -0.373 37.570 38.000 -0.096 0.000 1.037 202 I HN 0.197 nan 8.210 nan 0.000 0.401 203 L N 0.218 121.196 121.223 -0.408 0.000 2.017 203 L HA -0.139 4.183 4.340 -0.030 0.000 0.208 203 L C -0.176 176.177 176.870 -0.861 0.000 1.073 203 L CA 1.640 56.071 54.840 -0.682 0.000 0.745 203 L CB -2.028 39.642 42.059 -0.649 0.000 0.894 203 L HN 0.158 nan 8.230 nan 0.000 0.432 204 P HA -0.239 nan 4.420 nan 0.000 0.216 204 P C 1.845 178.875 177.300 -0.450 0.000 1.153 204 P CA 1.663 64.559 63.100 -0.341 0.000 0.858 204 P CB -0.037 31.462 31.700 -0.334 0.000 0.789 205 M N -1.427 117.757 119.600 -0.693 0.000 2.159 205 M HA -0.148 4.314 4.480 -0.030 0.000 0.263 205 M C 1.768 177.808 176.300 -0.434 0.000 1.063 205 M CA 1.801 56.803 55.300 -0.496 0.000 1.110 205 M CB -0.522 31.822 32.600 -0.428 0.000 1.374 205 M HN -0.131 nan 8.290 nan 0.000 0.411 206 L N -0.622 120.241 121.223 -0.600 0.000 2.072 206 L HA -0.167 4.155 4.340 -0.030 0.000 0.205 206 L C 2.350 178.580 176.870 -1.067 0.000 1.079 206 L CA 0.906 55.181 54.840 -0.941 0.000 0.752 206 L CB -0.820 40.700 42.059 -0.897 0.000 0.906 206 L HN 0.229 nan 8.230 nan 0.000 0.436 207 F N 0.980 120.567 119.950 -0.605 0.000 2.065 207 F HA -0.278 4.231 4.527 -0.030 0.000 0.298 207 F C 2.541 178.145 175.800 -0.328 0.000 1.112 207 F CA 1.688 59.470 58.000 -0.364 0.000 1.212 207 F CB -1.160 37.738 39.000 -0.170 0.000 0.975 207 F HN 0.074 nan 8.300 nan 0.000 0.476 208 I N -1.865 118.675 120.570 -0.051 0.000 2.286 208 I HA -0.211 3.941 4.170 -0.030 0.000 0.248 208 I C 2.335 178.342 176.117 -0.183 0.000 1.115 208 I CA 1.307 62.581 61.300 -0.042 0.000 1.392 208 I CB -0.925 37.120 38.000 0.074 0.000 1.065 208 I HN 0.147 nan 8.210 nan 0.000 0.418 209 L N 0.869 121.834 121.223 -0.429 0.000 2.017 209 L HA -0.137 4.185 4.340 -0.030 0.000 0.208 209 L C 2.314 178.596 176.870 -0.980 0.000 1.073 209 L CA 1.979 56.346 54.840 -0.789 0.000 0.745 209 L CB -0.832 40.581 42.059 -1.078 0.000 0.894 209 L HN 0.124 nan 8.230 nan 0.000 0.432 210 F N 0.068 119.530 119.950 -0.814 0.000 2.134 210 F HA -0.175 4.334 4.527 -0.030 0.000 0.299 210 F C 2.527 178.124 175.800 -0.338 0.000 1.097 210 F CA 1.038 58.652 58.000 -0.644 0.000 1.264 210 F CB -1.245 37.598 39.000 -0.263 0.000 1.001 210 F HN 0.071 nan 8.300 nan 0.000 0.479 211 I N 0.091 120.627 120.570 -0.058 0.000 2.248 211 I HA -0.364 3.789 4.170 -0.030 0.000 0.248 211 I C 2.626 178.697 176.117 -0.076 0.000 1.107 211 I CA 1.774 63.048 61.300 -0.043 0.000 1.373 211 I CB -0.682 37.295 38.000 -0.037 0.000 1.055 211 I HN 0.225 nan 8.210 nan 0.000 0.418 212 S N 0.349 115.941 115.700 -0.180 0.000 2.399 212 S HA -0.199 4.253 4.470 -0.030 0.000 0.231 212 S C 1.658 176.168 174.600 -0.149 0.000 1.022 212 S CA 0.778 58.879 58.200 -0.164 0.000 0.983 212 S CB -0.533 62.539 63.200 -0.213 0.000 0.803 212 S HN 0.492 nan 8.310 nan 0.000 0.480 213 W N 2.957 124.126 121.300 -0.218 0.000 2.825 213 W HA 0.170 4.812 4.660 -0.030 0.000 0.243 213 W C 2.602 179.063 176.519 -0.097 0.000 1.293 213 W CA 0.739 57.888 57.345 -0.325 0.000 1.403 213 W CB -1.744 27.793 29.460 0.128 0.000 1.134 213 W HN 0.641 nan 8.180 nan 0.000 0.666 214 T N -2.409 112.252 114.554 0.179 0.000 3.007 214 T HA 0.001 4.333 4.350 -0.030 0.000 0.270 214 T C 1.962 176.769 174.700 0.177 0.000 1.107 214 T CA 1.222 63.468 62.100 0.244 0.000 1.118 214 T CB -0.283 68.634 68.868 0.082 0.000 0.889 214 T HN 0.005 nan 8.240 nan 0.000 0.506 215 A N 0.975 123.734 122.820 -0.102 0.000 2.070 215 A HA 0.136 4.438 4.320 -0.030 0.000 0.220 215 A C 1.650 179.176 177.584 -0.096 0.000 1.159 215 A CA 0.836 52.779 52.037 -0.155 0.000 0.656 215 A CB -1.047 17.773 19.000 -0.300 0.000 0.800 215 A HN 0.557 nan 8.150 nan 0.000 0.453 216 F N -2.276 117.706 119.950 0.054 0.000 2.699 216 F HA -0.003 4.506 4.527 -0.030 0.000 0.298 216 F C 1.330 176.934 175.800 -0.326 0.000 1.154 216 F CA -0.279 57.580 58.000 -0.235 0.000 1.457 216 F CB -0.305 38.378 39.000 -0.529 0.000 1.106 216 F HN 0.454 nan 8.300 nan 0.000 0.585 217 W N -0.092 121.279 121.300 0.119 0.000 2.771 217 W HA 0.351 4.994 4.660 -0.030 0.000 0.412 217 W C 0.387 176.936 176.519 0.052 0.000 0.965 217 W CA -0.135 57.258 57.345 0.080 0.000 2.045 217 W CB 0.353 29.851 29.460 0.065 0.000 1.176 217 W HN -0.182 nan 8.180 nan 0.000 0.634 218 S N 0.051 115.866 115.700 0.192 0.000 2.557 218 S HA 0.349 4.801 4.470 -0.030 0.000 0.291 218 S C 0.726 175.388 174.600 0.103 0.000 1.116 218 S CA -0.228 58.052 58.200 0.133 0.000 0.992 218 S CB 1.511 64.774 63.200 0.105 0.000 1.028 218 S HN 0.083 nan 8.310 nan 0.000 0.484 219 T N 0.544 115.154 114.554 0.094 0.000 3.122 219 T HA 0.231 4.563 4.350 -0.030 0.000 0.250 219 T C 0.638 175.409 174.700 0.118 0.000 1.067 219 T CA -0.160 61.996 62.100 0.092 0.000 0.966 219 T CB -0.008 68.902 68.868 0.069 0.000 1.002 219 T HN 0.462 nan 8.240 nan 0.000 0.542 220 S N 1.135 116.903 115.700 0.113 0.000 2.409 220 S HA 0.263 4.715 4.470 -0.030 0.000 0.308 220 S C 0.699 175.392 174.600 0.155 0.000 1.080 220 S CA -0.867 57.404 58.200 0.119 0.000 1.081 220 S CB -0.013 63.230 63.200 0.071 0.000 1.009 220 S HN 0.367 nan 8.310 nan 0.000 0.502 221 Y N 5.447 125.772 120.300 0.042 0.000 2.097 221 Y HA -0.183 4.349 4.550 -0.030 0.000 0.282 221 Y C 2.160 178.016 175.900 -0.074 0.000 1.152 221 Y CA 2.533 60.606 58.100 -0.045 0.000 1.136 221 Y CB -0.333 37.986 38.460 -0.235 0.000 0.975 221 Y HN 0.791 nan 8.280 nan 0.000 0.498 222 E N 0.478 120.617 120.200 -0.103 0.000 2.085 222 E HA -0.229 4.103 4.350 -0.030 0.000 0.194 222 E C 2.405 178.914 176.600 -0.151 0.000 0.994 222 E CA 1.350 57.626 56.400 -0.207 0.000 0.801 222 E CB -1.406 28.229 29.700 -0.108 0.000 0.743 222 E HN 0.494 nan 8.360 nan 0.000 0.453 223 A N 2.363 125.145 122.820 -0.063 0.000 1.865 223 A HA -0.242 4.060 4.320 -0.030 0.000 0.217 223 A C 2.062 179.611 177.584 -0.059 0.000 1.191 223 A CA 1.913 53.924 52.037 -0.043 0.000 0.623 223 A CB -0.674 18.325 19.000 -0.003 0.000 0.826 223 A HN 0.205 nan 8.150 nan 0.000 0.444 224 N N 0.215 118.889 118.700 -0.043 0.000 2.043 224 N HA -0.142 4.580 4.740 -0.030 0.000 0.193 224 N C 1.675 177.130 175.510 -0.091 0.000 1.037 224 N CA 1.587 54.612 53.050 -0.042 0.000 0.851 224 N CB -0.993 37.510 38.487 0.027 0.000 1.027 224 N HN 0.212 nan 8.380 nan 0.000 0.422 225 V N 1.222 121.019 119.914 -0.196 0.000 2.380 225 V HA -0.264 3.838 4.120 -0.030 0.000 0.251 225 V C 2.187 178.196 176.094 -0.141 0.000 1.063 225 V CA 1.957 64.117 62.300 -0.234 0.000 1.055 225 V CB -0.837 30.695 31.823 -0.485 0.000 0.657 225 V HN 0.409 nan 8.190 nan 0.000 0.455 226 T N -0.167 114.311 114.554 -0.128 0.000 2.737 226 T HA -0.104 4.228 4.350 -0.030 0.000 0.265 226 T C 1.855 176.521 174.700 -0.056 0.000 1.038 226 T CA 1.510 63.560 62.100 -0.083 0.000 1.144 226 T CB -0.256 68.569 68.868 -0.072 0.000 0.866 226 T HN 0.291 nan 8.240 nan 0.000 0.434 227 L N 0.759 121.952 121.223 -0.050 0.000 1.990 227 L HA -0.137 4.185 4.340 -0.030 0.000 0.213 227 L C 2.636 179.498 176.870 -0.013 0.000 1.072 227 L CA 1.216 56.036 54.840 -0.033 0.000 0.755 227 L CB -0.596 41.438 42.059 -0.041 0.000 0.889 227 L HN 0.159 nan 8.230 nan 0.000 0.432 228 V N -1.400 118.507 119.914 -0.011 0.000 2.379 228 V HA -0.194 3.908 4.120 -0.030 0.000 0.245 228 V C 2.260 178.390 176.094 0.061 0.000 1.044 228 V CA 1.259 63.593 62.300 0.058 0.000 1.036 228 V CB -0.101 31.753 31.823 0.051 0.000 0.664 228 V HN 0.196 nan 8.190 nan 0.000 0.453 229 V N -0.479 119.432 119.914 -0.005 0.000 2.379 229 V HA -0.179 3.923 4.120 -0.030 0.000 0.245 229 V C 2.575 178.622 176.094 -0.079 0.000 1.044 229 V CA 2.026 64.303 62.300 -0.038 0.000 1.036 229 V CB -0.400 31.398 31.823 -0.043 0.000 0.664 229 V HN 0.508 nan 8.190 nan 0.000 0.453 230 S N 0.711 116.375 115.700 -0.062 0.000 2.351 230 S HA -0.245 4.208 4.470 -0.030 0.000 0.220 230 S C 2.256 176.800 174.600 -0.094 0.000 1.035 230 S CA 2.304 60.463 58.200 -0.068 0.000 1.031 230 S CB -0.576 62.601 63.200 -0.038 0.000 0.928 230 S HN 0.863 nan 8.310 nan 0.000 0.433 231 T N 1.427 115.952 114.554 -0.048 0.000 2.759 231 T HA -0.102 4.230 4.350 -0.030 0.000 0.269 231 T C 1.771 176.330 174.700 -0.236 0.000 1.042 231 T CA 1.339 63.420 62.100 -0.031 0.000 1.140 231 T CB -0.686 68.248 68.868 0.111 0.000 0.864 231 T HN 0.231 nan 8.240 nan 0.000 0.455 232 L N 0.844 121.815 121.223 -0.419 0.000 2.079 232 L HA 0.106 4.429 4.340 -0.030 0.000 0.210 232 L C 2.287 178.859 176.870 -0.497 0.000 1.081 232 L CA 1.314 55.657 54.840 -0.827 0.000 0.752 232 L CB -0.720 41.030 42.059 -0.514 0.000 0.896 232 L HN 0.332 nan 8.230 nan 0.000 0.433 233 I N -0.501 119.839 120.570 -0.383 0.000 2.202 233 I HA -0.261 3.891 4.170 -0.030 0.000 0.242 233 I C 2.571 178.215 176.117 -0.788 0.000 1.091 233 I CA 1.150 62.136 61.300 -0.524 0.000 1.368 233 I CB -0.533 37.218 38.000 -0.414 0.000 1.058 233 I HN 0.366 nan 8.210 nan 0.000 0.410 234 A N -0.148 122.397 122.820 -0.460 0.000 1.978 234 A HA -0.319 3.983 4.320 -0.030 0.000 0.220 234 A C 2.132 179.632 177.584 -0.140 0.000 1.170 234 A CA 2.121 54.001 52.037 -0.262 0.000 0.636 234 A CB -0.954 18.051 19.000 0.008 0.000 0.810 234 A HN 0.538 nan 8.150 nan 0.000 0.448 235 H N -0.233 118.677 119.070 -0.267 0.000 2.357 235 H HA -0.011 4.527 4.556 -0.030 0.000 0.301 235 H C 1.703 176.918 175.328 -0.188 0.000 1.082 235 H CA 1.896 57.831 56.048 -0.188 0.000 1.342 235 H CB -0.280 29.201 29.762 -0.468 0.000 1.389 235 H HN 0.416 nan 8.280 nan 0.000 0.511 236 I N -0.291 120.080 120.570 -0.331 0.000 2.194 236 I HA -0.312 3.840 4.170 -0.030 0.000 0.246 236 I C 1.683 177.727 176.117 -0.121 0.000 1.093 236 I CA 0.983 62.156 61.300 -0.212 0.000 1.355 236 I CB -0.329 37.550 38.000 -0.202 0.000 1.046 236 I HN 0.211 nan 8.210 nan 0.000 0.413 237 F N 0.243 120.102 119.950 -0.153 0.000 2.095 237 F HA -0.215 4.294 4.527 -0.030 0.000 0.298 237 F C 2.280 177.925 175.800 -0.259 0.000 1.104 237 F CA 1.286 59.147 58.000 -0.232 0.000 1.232 237 F CB -1.488 37.305 39.000 -0.344 0.000 0.987 237 F HN -0.024 nan 8.300 nan 0.000 0.475 238 F N 0.408 120.383 119.950 0.042 0.000 2.134 238 F HA -0.203 4.307 4.527 -0.030 0.000 0.299 238 F C 2.433 178.188 175.800 -0.075 0.000 1.097 238 F CA 1.431 59.412 58.000 -0.032 0.000 1.264 238 F CB -1.219 37.736 39.000 -0.075 0.000 1.001 238 F HN -0.006 nan 8.300 nan 0.000 0.479 239 N N 1.234 119.923 118.700 -0.018 0.000 2.036 239 N HA -0.216 4.506 4.740 -0.030 0.000 0.195 239 N C 1.890 177.437 175.510 0.062 0.000 1.037 239 N CA 1.816 54.863 53.050 -0.005 0.000 0.855 239 N CB -0.563 37.920 38.487 -0.007 0.000 1.033 239 N HN 0.301 nan 8.380 nan 0.000 0.423 240 I N 0.169 120.780 120.570 0.069 0.000 2.163 240 I HA -0.283 3.869 4.170 -0.030 0.000 0.243 240 I C 2.266 178.413 176.117 0.051 0.000 1.085 240 I CA 0.722 62.061 61.300 0.066 0.000 1.347 240 I CB -0.321 37.733 38.000 0.089 0.000 1.044 240 I HN 0.199 nan 8.210 nan 0.000 0.408 241 L N 0.523 121.780 121.223 0.057 0.000 1.970 241 L HA -0.204 4.118 4.340 -0.030 0.000 0.212 241 L C 2.467 179.390 176.870 0.088 0.000 1.071 241 L CA 1.876 56.751 54.840 0.059 0.000 0.751 241 L CB -0.690 41.413 42.059 0.073 0.000 0.889 241 L HN -0.012 nan 8.230 nan 0.000 0.432 242 V N 0.878 120.868 119.914 0.127 0.000 2.252 242 V HA -0.355 3.747 4.120 -0.030 0.000 0.249 242 V C 2.664 178.791 176.094 0.056 0.000 1.056 242 V CA 2.238 64.621 62.300 0.138 0.000 1.022 242 V CB -1.014 30.903 31.823 0.157 0.000 0.641 242 V HN 0.791 nan 8.190 nan 0.000 0.445 243 E N 0.818 121.033 120.200 0.026 0.000 2.338 243 E HA -0.230 4.102 4.350 -0.030 0.000 0.197 243 E C 1.925 178.498 176.600 -0.046 0.000 1.007 243 E CA 1.592 57.974 56.400 -0.030 0.000 0.849 243 E CB -0.462 29.226 29.700 -0.021 0.000 0.774 243 E HN 0.742 nan 8.360 nan 0.000 0.506 244 T N -1.566 112.981 114.554 -0.012 0.000 3.023 244 T HA 0.005 4.337 4.350 -0.030 0.000 0.266 244 T C 1.558 176.248 174.700 -0.017 0.000 1.093 244 T CA 0.697 62.788 62.100 -0.016 0.000 1.129 244 T CB -0.120 68.748 68.868 -0.001 0.000 0.899 244 T HN 0.042 nan 8.240 nan 0.000 0.491 245 N N 0.540 119.238 118.700 -0.003 0.000 2.422 245 N HA 0.287 5.009 4.740 -0.030 0.000 0.181 245 N C 0.101 175.558 175.510 -0.087 0.000 1.080 245 N CA 0.179 53.240 53.050 0.018 0.000 0.893 245 N CB 0.140 38.702 38.487 0.126 0.000 0.973 245 N HN 0.480 nan 8.380 nan 0.000 0.456 246 L N 1.163 122.253 121.223 -0.221 0.000 2.319 246 L HA 0.503 4.826 4.340 -0.030 0.000 0.267 246 L C -2.149 174.491 176.870 -0.384 0.000 1.011 246 L CA -1.831 52.728 54.840 -0.468 0.000 0.818 246 L CB 2.284 43.980 42.059 -0.605 0.000 1.316 246 L HN -0.143 nan 8.230 nan 0.000 0.432 247 P HA 0.207 nan 4.420 nan 0.000 0.279 247 P C -1.465 175.643 177.300 -0.320 0.000 1.276 247 P CA -0.718 62.195 63.100 -0.312 0.000 0.801 247 P CB 0.815 32.362 31.700 -0.256 0.000 1.127 248 K N 0.382 120.657 120.400 -0.207 0.000 2.262 248 K HA 0.326 4.628 4.320 -0.030 0.000 0.282 248 K C 0.398 176.867 176.600 -0.219 0.000 1.066 248 K CA -0.210 55.959 56.287 -0.196 0.000 0.901 248 K CB 0.272 32.694 32.500 -0.129 0.000 1.089 248 K HN 0.487 nan 8.250 nan 0.000 0.476 249 T N -0.387 113.971 114.554 -0.326 0.000 2.929 249 T HA 0.377 4.709 4.350 -0.030 0.000 0.284 249 T C -1.808 172.658 174.700 -0.391 0.000 1.014 249 T CA -1.802 60.007 62.100 -0.484 0.000 1.051 249 T CB 1.394 69.619 68.868 -1.070 0.000 1.028 249 T HN 0.297 nan 8.240 nan 0.000 0.485 250 P HA 0.231 nan 4.420 nan 0.000 0.253 250 P C -1.053 176.257 177.300 0.018 0.000 1.459 250 P CA -0.220 62.832 63.100 -0.079 0.000 0.908 250 P CB -0.762 30.959 31.700 0.036 0.000 1.470 251 Y N -3.711 116.612 120.300 0.037 0.000 2.581 251 Y HA 0.712 5.244 4.550 -0.030 0.000 0.345 251 Y C -0.117 175.831 175.900 0.080 0.000 1.036 251 Y CA -2.425 55.705 58.100 0.049 0.000 1.042 251 Y CB 0.406 38.901 38.460 0.058 0.000 1.289 251 Y HN -0.361 nan 8.280 nan 0.000 0.471 252 M N 2.871 122.647 119.600 0.293 0.000 2.238 252 M HA 0.333 4.795 4.480 -0.030 0.000 0.347 252 M C 0.098 176.698 176.300 0.501 0.000 1.173 252 M CA 0.178 55.648 55.300 0.283 0.000 1.147 252 M CB 0.792 33.573 32.600 0.302 0.000 1.547 252 M HN 0.928 nan 8.290 nan 0.000 0.455 253 T N 1.528 116.301 114.554 0.366 0.000 2.944 253 T HA 0.287 4.619 4.350 -0.030 0.000 0.284 253 T C 0.850 175.674 174.700 0.207 0.000 1.010 253 T CA -0.550 61.810 62.100 0.434 0.000 1.025 253 T CB 0.519 69.573 68.868 0.311 0.000 1.079 253 T HN 0.707 nan 8.240 nan 0.000 0.516 254 Y N 1.632 121.855 120.300 -0.127 0.000 2.070 254 Y HA -0.196 4.336 4.550 -0.030 0.000 0.280 254 Y C 2.711 178.475 175.900 -0.226 0.000 1.148 254 Y CA 2.277 59.955 58.100 -0.705 0.000 1.125 254 Y CB -0.845 37.366 38.460 -0.414 0.000 0.975 254 Y HN 0.769 nan 8.280 nan 0.000 0.492 255 T N -0.009 114.465 114.554 -0.132 0.000 2.684 255 T HA -0.210 4.122 4.350 -0.030 0.000 0.267 255 T C 1.917 176.599 174.700 -0.029 0.000 1.036 255 T CA 1.419 63.451 62.100 -0.113 0.000 1.148 255 T CB -1.183 67.757 68.868 0.120 0.000 0.863 255 T HN 0.670 nan 8.240 nan 0.000 0.436 256 G N 1.278 110.107 108.800 0.048 0.000 2.513 256 G HA2 -0.166 3.776 3.960 -0.030 0.000 0.219 256 G HA3 -0.166 3.776 3.960 -0.030 0.000 0.219 256 G C 1.821 176.806 174.900 0.141 0.000 1.160 256 G CA 1.145 46.301 45.100 0.093 0.000 0.767 256 G HN 0.614 nan 8.290 nan 0.000 0.571 257 A N 0.712 123.579 122.820 0.079 0.000 1.877 257 A HA 0.046 4.348 4.320 -0.030 0.000 0.216 257 A C 2.438 180.120 177.584 0.164 0.000 1.186 257 A CA 1.411 53.540 52.037 0.153 0.000 0.620 257 A CB -0.389 18.668 19.000 0.095 0.000 0.822 257 A HN 0.387 nan 8.150 nan 0.000 0.443 258 I N 0.357 120.909 120.570 -0.031 0.000 2.127 258 I HA -0.292 3.860 4.170 -0.030 0.000 0.241 258 I C 2.325 178.551 176.117 0.180 0.000 1.075 258 I CA 1.370 62.672 61.300 0.003 0.000 1.334 258 I CB -0.459 37.439 38.000 -0.170 0.000 1.040 258 I HN 0.310 nan 8.210 nan 0.000 0.405 259 I N 0.439 121.132 120.570 0.204 0.000 2.145 259 I HA -0.364 3.788 4.170 -0.030 0.000 0.244 259 I C 2.660 179.105 176.117 0.547 0.000 1.075 259 I CA 2.120 63.633 61.300 0.355 0.000 1.332 259 I CB -1.070 37.086 38.000 0.260 0.000 1.033 259 I HN 0.246 nan 8.210 nan 0.000 0.410 260 F N 1.298 121.464 119.950 0.361 0.000 2.084 260 F HA -0.246 4.263 4.527 -0.030 0.000 0.296 260 F C 2.826 178.890 175.800 0.441 0.000 1.111 260 F CA 1.668 59.919 58.000 0.419 0.000 1.224 260 F CB -0.201 38.937 39.000 0.231 0.000 0.991 260 F HN -0.128 nan 8.300 nan 0.000 0.471 261 M N 0.391 120.180 119.600 0.315 0.000 2.082 261 M HA -0.280 4.182 4.480 -0.030 0.000 0.258 261 M C 2.160 178.679 176.300 0.364 0.000 1.069 261 M CA 2.093 57.554 55.300 0.268 0.000 1.102 261 M CB -0.522 32.291 32.600 0.357 0.000 1.336 261 M HN 0.335 nan 8.290 nan 0.000 0.404 262 I N -0.630 120.140 120.570 0.334 0.000 2.315 262 I HA -0.347 3.805 4.170 -0.030 0.000 0.251 262 I C 1.903 178.169 176.117 0.248 0.000 1.125 262 I CA 1.491 62.924 61.300 0.223 0.000 1.392 262 I CB -0.471 37.474 38.000 -0.092 0.000 1.065 262 I HN 0.306 nan 8.210 nan 0.000 0.424 263 Y N 0.411 120.812 120.300 0.168 0.000 2.165 263 Y HA -0.247 4.285 4.550 -0.030 0.000 0.286 263 Y C 2.361 178.383 175.900 0.202 0.000 1.155 263 Y CA 1.409 59.619 58.100 0.183 0.000 1.164 263 Y CB -0.404 38.055 38.460 -0.001 0.000 0.978 263 Y HN 0.089 nan 8.280 nan 0.000 0.513 264 L N -1.786 119.572 121.223 0.225 0.000 2.079 264 L HA -0.257 4.065 4.340 -0.030 0.000 0.210 264 L C 2.083 179.102 176.870 0.247 0.000 1.081 264 L CA 1.343 56.278 54.840 0.157 0.000 0.752 264 L CB -0.671 41.388 42.059 -0.000 0.000 0.896 264 L HN 0.184 nan 8.230 nan 0.000 0.433 265 F N -1.402 118.688 119.950 0.234 0.000 2.134 265 F HA -0.252 4.257 4.527 -0.030 0.000 0.299 265 F C 2.309 178.291 175.800 0.304 0.000 1.097 265 F CA 1.422 59.593 58.000 0.286 0.000 1.264 265 F CB -0.494 38.674 39.000 0.279 0.000 1.001 265 F HN -0.054 nan 8.300 nan 0.000 0.479 266 Y N -1.640 118.903 120.300 0.404 0.000 2.200 266 Y HA -0.244 4.289 4.550 -0.030 0.000 0.290 266 Y C 2.308 178.382 175.900 0.290 0.000 1.137 266 Y CA 1.444 59.710 58.100 0.276 0.000 1.163 266 Y CB -0.951 37.586 38.460 0.127 0.000 0.988 266 Y HN 0.021 nan 8.280 nan 0.000 0.518 267 F N 0.002 120.152 119.950 0.333 0.000 2.069 267 F HA -0.255 4.254 4.527 -0.030 0.000 0.298 267 F C 2.207 178.132 175.800 0.208 0.000 1.113 267 F CA 1.508 59.642 58.000 0.224 0.000 1.214 267 F CB -0.736 38.361 39.000 0.162 0.000 0.978 267 F HN -0.194 nan 8.300 nan 0.000 0.474 268 V N 0.406 120.486 119.914 0.276 0.000 2.343 268 V HA -0.303 3.799 4.120 -0.030 0.000 0.247 268 V C 2.737 179.029 176.094 0.328 0.000 1.051 268 V CA 1.687 64.105 62.300 0.197 0.000 1.036 268 V CB -1.702 30.190 31.823 0.115 0.000 0.654 268 V HN 0.480 nan 8.190 nan 0.000 0.451 269 A N -0.055 123.058 122.820 0.488 0.000 1.892 269 A HA -0.221 4.081 4.320 -0.030 0.000 0.218 269 A C 2.437 180.110 177.584 0.149 0.000 1.188 269 A CA 2.434 54.656 52.037 0.308 0.000 0.631 269 A CB -0.875 18.244 19.000 0.199 0.000 0.822 269 A HN 0.334 nan 8.150 nan 0.000 0.447 270 V N 0.735 120.702 119.914 0.088 0.000 2.287 270 V HA -0.276 3.826 4.120 -0.030 0.000 0.248 270 V C 2.482 178.560 176.094 -0.027 0.000 1.053 270 V CA 1.893 64.201 62.300 0.014 0.000 1.027 270 V CB -0.657 31.149 31.823 -0.028 0.000 0.646 270 V HN 0.543 nan 8.190 nan 0.000 0.447 271 I N -0.069 120.419 120.570 -0.135 0.000 2.091 271 I HA -0.254 3.898 4.170 -0.030 0.000 0.239 271 I C 2.639 178.763 176.117 0.011 0.000 1.061 271 I CA 1.937 63.169 61.300 -0.113 0.000 1.317 271 I CB -1.378 36.530 38.000 -0.154 0.000 1.031 271 I HN 0.440 nan 8.210 nan 0.000 0.401 272 E N 1.396 121.650 120.200 0.090 0.000 2.070 272 E HA -0.200 4.133 4.350 -0.030 0.000 0.197 272 E C 2.366 179.039 176.600 0.121 0.000 1.004 272 E CA 1.543 58.018 56.400 0.125 0.000 0.805 272 E CB -0.150 29.681 29.700 0.218 0.000 0.744 272 E HN 0.279 nan 8.360 nan 0.000 0.451 273 V N 0.839 120.836 119.914 0.138 0.000 2.392 273 V HA -0.262 3.840 4.120 -0.030 0.000 0.249 273 V C 2.450 178.649 176.094 0.174 0.000 1.059 273 V CA 2.187 64.587 62.300 0.166 0.000 1.051 273 V CB -0.685 31.232 31.823 0.157 0.000 0.658 273 V HN 0.341 nan 8.190 nan 0.000 0.455 274 T N -0.568 114.062 114.554 0.127 0.000 2.737 274 T HA -0.143 4.189 4.350 -0.030 0.000 0.265 274 T C 1.931 176.651 174.700 0.034 0.000 1.038 274 T CA 1.593 63.730 62.100 0.062 0.000 1.144 274 T CB -0.195 68.698 68.868 0.040 0.000 0.866 274 T HN 0.270 nan 8.240 nan 0.000 0.434 275 V N 1.729 121.662 119.914 0.032 0.000 2.261 275 V HA -0.235 3.867 4.120 -0.030 0.000 0.246 275 V C 2.730 178.866 176.094 0.071 0.000 1.047 275 V CA 1.948 64.270 62.300 0.036 0.000 1.015 275 V CB -0.726 31.103 31.823 0.011 0.000 0.642 275 V HN 0.514 nan 8.190 nan 0.000 0.446 276 Q N -0.283 119.553 119.800 0.059 0.000 2.045 276 Q HA -0.346 3.976 4.340 -0.030 0.000 0.206 276 Q C 2.266 178.285 176.000 0.032 0.000 0.991 276 Q CA 2.759 58.591 55.803 0.049 0.000 0.851 276 Q CB -0.329 28.451 28.738 0.070 0.000 0.911 276 Q HN 0.862 nan 8.270 nan 0.000 0.418 277 H N -0.820 118.190 119.070 -0.102 0.000 2.293 277 H HA -0.202 4.337 4.556 -0.030 0.000 0.300 277 H C 1.854 177.089 175.328 -0.154 0.000 1.082 277 H CA 2.231 58.145 56.048 -0.224 0.000 1.308 277 H CB -0.724 28.612 29.762 -0.711 0.000 1.375 277 H HN 0.433 nan 8.280 nan 0.000 0.495 278 Y N 0.580 120.730 120.300 -0.249 0.000 2.081 278 Y HA -0.307 4.225 4.550 -0.030 0.000 0.280 278 Y C 2.369 178.143 175.900 -0.211 0.000 1.163 278 Y CA 2.165 60.126 58.100 -0.232 0.000 1.135 278 Y CB -0.397 38.000 38.460 -0.105 0.000 0.970 278 Y HN 0.230 nan 8.280 nan 0.000 0.498 279 L N 0.299 121.518 121.223 -0.007 0.000 2.012 279 L HA -0.287 4.035 4.340 -0.030 0.000 0.210 279 L C 2.576 179.346 176.870 -0.167 0.000 1.073 279 L CA 2.102 56.903 54.840 -0.066 0.000 0.748 279 L CB -0.731 41.331 42.059 0.004 0.000 0.891 279 L HN 0.202 nan 8.230 nan 0.000 0.431 280 K N 0.308 120.605 120.400 -0.172 0.000 2.044 280 K HA -0.199 4.103 4.320 -0.030 0.000 0.210 280 K C 1.930 178.384 176.600 -0.244 0.000 1.049 280 K CA 1.867 58.048 56.287 -0.177 0.000 0.927 280 K CB -0.210 32.205 32.500 -0.142 0.000 0.713 280 K HN 0.070 nan 8.250 nan 0.000 0.443 281 V N 1.397 121.075 119.914 -0.394 0.000 2.594 281 V HA -0.164 3.938 4.120 -0.030 0.000 0.253 281 V C 1.881 177.795 176.094 -0.301 0.000 1.069 281 V CA 1.897 63.976 62.300 -0.369 0.000 1.082 281 V CB -0.422 31.106 31.823 -0.493 0.000 0.680 281 V HN 0.430 nan 8.190 nan 0.000 0.469 282 E N -0.473 119.524 120.200 -0.339 0.000 2.403 282 E HA 0.093 4.425 4.350 -0.030 0.000 0.188 282 E C 0.600 177.098 176.600 -0.170 0.000 1.056 282 E CA 0.145 56.375 56.400 -0.283 0.000 0.892 282 E CB 0.080 29.562 29.700 -0.363 0.000 1.049 282 E HN 0.472 nan 8.360 nan 0.000 0.465 283 S N 0.959 116.569 115.700 -0.149 0.000 3.641 283 S HA -0.206 4.246 4.470 -0.030 0.000 0.346 283 S C -0.202 174.351 174.600 -0.079 0.000 1.074 283 S CA 1.157 59.298 58.200 -0.100 0.000 1.026 283 S CB -1.130 62.022 63.200 -0.080 0.000 0.908 283 S HN 0.646 nan 8.310 nan 0.000 0.479 284 Q N -2.307 117.444 119.800 -0.082 0.000 3.300 284 Q HA 0.383 4.706 4.340 -0.030 0.000 0.271 284 Q C -2.863 173.108 176.000 -0.049 0.000 0.926 284 Q CA -1.808 53.962 55.803 -0.055 0.000 0.788 284 Q CB 1.178 29.891 28.738 -0.042 0.000 1.385 284 Q HN 0.152 nan 8.270 nan 0.000 0.424 285 P HA -0.088 nan 4.420 nan 0.000 0.223 285 P C 1.183 178.466 177.300 -0.028 0.000 1.151 285 P CA 1.534 64.612 63.100 -0.036 0.000 0.787 285 P CB 0.301 31.982 31.700 -0.031 0.000 0.788 286 A N 0.076 122.880 122.820 -0.027 0.000 1.929 286 A HA -0.155 4.147 4.320 -0.030 0.000 0.216 286 A C 2.236 179.805 177.584 -0.026 0.000 1.176 286 A CA 1.087 53.109 52.037 -0.024 0.000 0.628 286 A CB -0.718 18.269 19.000 -0.022 0.000 0.816 286 A HN 0.046 nan 8.150 nan 0.000 0.444 287 R N -0.385 120.101 120.500 -0.024 0.000 2.066 287 R HA -0.049 4.273 4.340 -0.030 0.000 0.232 287 R C 2.553 178.839 176.300 -0.024 0.000 1.131 287 R CA 1.205 57.292 56.100 -0.022 0.000 0.955 287 R CB -0.735 29.556 30.300 -0.014 0.000 0.851 287 R HN 0.483 nan 8.270 nan 0.000 0.432 288 A N 1.914 124.721 122.820 -0.021 0.000 1.884 288 A HA -0.231 4.071 4.320 -0.030 0.000 0.219 288 A C 2.489 180.055 177.584 -0.030 0.000 1.197 288 A CA 2.240 54.266 52.037 -0.018 0.000 0.637 288 A CB -0.897 18.093 19.000 -0.017 0.000 0.827 288 A HN 0.419 nan 8.150 nan 0.000 0.450 289 A N -0.079 122.722 122.820 -0.032 0.000 1.948 289 A HA -0.163 4.139 4.320 -0.030 0.000 0.220 289 A C 2.465 180.012 177.584 -0.062 0.000 1.177 289 A CA 2.772 54.784 52.037 -0.042 0.000 0.636 289 A CB -0.927 18.054 19.000 -0.032 0.000 0.815 289 A HN 1.152 nan 8.150 nan 0.000 0.449 290 S N -0.943 114.724 115.700 -0.056 0.000 2.478 290 S HA 0.114 4.566 4.470 -0.030 0.000 0.222 290 S C 1.750 176.300 174.600 -0.083 0.000 1.008 290 S CA 0.765 58.925 58.200 -0.067 0.000 0.928 290 S CB -0.517 62.652 63.200 -0.051 0.000 0.781 290 S HN 0.451 nan 8.310 nan 0.000 0.518 291 I N 2.431 122.957 120.570 -0.073 0.000 2.202 291 I HA -0.153 3.999 4.170 -0.030 0.000 0.242 291 I C 2.645 178.681 176.117 -0.134 0.000 1.091 291 I CA 1.541 62.791 61.300 -0.083 0.000 1.368 291 I CB -0.793 37.178 38.000 -0.048 0.000 1.058 291 I HN 0.329 nan 8.210 nan 0.000 0.410 292 T N 0.194 114.671 114.554 -0.127 0.000 2.708 292 T HA -0.178 4.154 4.350 -0.030 0.000 0.266 292 T C 2.023 176.541 174.700 -0.303 0.000 1.037 292 T CA 1.161 63.147 62.100 -0.191 0.000 1.146 292 T CB -0.332 68.467 68.868 -0.115 0.000 0.865 292 T HN 0.275 nan 8.240 nan 0.000 0.435 293 R N 0.850 121.213 120.500 -0.229 0.000 2.096 293 R HA 0.030 4.352 4.340 -0.030 0.000 0.235 293 R C 2.861 179.017 176.300 -0.240 0.000 1.127 293 R CA 1.209 57.166 56.100 -0.239 0.000 0.968 293 R CB -0.496 29.717 30.300 -0.145 0.000 0.861 293 R HN 0.424 nan 8.270 nan 0.000 0.440 294 A N 0.558 123.256 122.820 -0.203 0.000 1.858 294 A HA -0.160 4.142 4.320 -0.030 0.000 0.216 294 A C 2.204 179.636 177.584 -0.254 0.000 1.190 294 A CA 1.822 53.749 52.037 -0.183 0.000 0.617 294 A CB -0.569 18.346 19.000 -0.140 0.000 0.827 294 A HN 0.253 nan 8.150 nan 0.000 0.443 295 S N -0.098 115.385 115.700 -0.362 0.000 2.374 295 S HA -0.240 4.212 4.470 -0.030 0.000 0.227 295 S C 1.954 176.125 174.600 -0.715 0.000 1.037 295 S CA 1.664 59.530 58.200 -0.556 0.000 1.024 295 S CB -0.419 62.151 63.200 -1.051 0.000 0.861 295 S HN 0.616 nan 8.310 nan 0.000 0.456 296 R N 0.283 120.360 120.500 -0.704 0.000 2.139 296 R HA -0.076 4.246 4.340 -0.030 0.000 0.243 296 R C 1.896 178.081 176.300 -0.191 0.000 1.145 296 R CA 1.481 57.257 56.100 -0.540 0.000 0.976 296 R CB -0.408 29.466 30.300 -0.710 0.000 0.866 296 R HN 0.434 nan 8.270 nan 0.000 0.449 297 I N -0.635 119.830 120.570 -0.175 0.000 2.729 297 I HA -0.017 4.136 4.170 -0.030 0.000 0.256 297 I C 2.450 178.513 176.117 -0.091 0.000 1.115 297 I CA 0.550 61.803 61.300 -0.078 0.000 1.446 297 I CB -0.239 37.726 38.000 -0.058 0.000 1.176 297 I HN 0.077 nan 8.210 nan 0.000 0.446 298 A N 1.221 123.962 122.820 -0.131 0.000 1.859 298 A HA -0.255 4.047 4.320 -0.030 0.000 0.217 298 A C 2.164 179.647 177.584 -0.167 0.000 1.198 298 A CA 1.802 53.749 52.037 -0.150 0.000 0.629 298 A CB -1.271 17.608 19.000 -0.202 0.000 0.830 298 A HN 0.309 nan 8.150 nan 0.000 0.446 299 F N 0.380 120.106 119.950 -0.372 0.000 2.027 299 F HA -0.178 4.331 4.527 -0.030 0.000 0.297 299 F C -0.011 175.557 175.800 -0.387 0.000 1.129 299 F CA 2.641 60.380 58.000 -0.434 0.000 1.195 299 F CB -1.475 36.995 39.000 -0.882 0.000 0.960 299 F HN 0.209 nan 8.300 nan 0.000 0.485 300 P HA -0.137 nan 4.420 nan 0.000 0.215 300 P C 1.967 179.361 177.300 0.158 0.000 1.157 300 P CA 1.438 64.522 63.100 -0.026 0.000 0.868 300 P CB -0.138 31.590 31.700 0.046 0.000 0.788 301 V N -0.121 119.837 119.914 0.073 0.000 2.255 301 V HA -0.215 3.887 4.120 -0.030 0.000 0.247 301 V C 2.536 178.700 176.094 0.115 0.000 1.051 301 V CA 1.969 64.316 62.300 0.079 0.000 1.018 301 V CB -1.228 30.609 31.823 0.023 0.000 0.641 301 V HN -0.060 nan 8.190 nan 0.000 0.445 302 V N -0.816 119.163 119.914 0.108 0.000 2.490 302 V HA -0.268 3.834 4.120 -0.030 0.000 0.250 302 V C 2.078 178.391 176.094 0.365 0.000 1.061 302 V CA 2.278 64.668 62.300 0.151 0.000 1.064 302 V CB -0.828 31.011 31.823 0.026 0.000 0.670 302 V HN 0.584 nan 8.190 nan 0.000 0.461 303 F N -0.214 119.937 119.950 0.335 0.000 2.146 303 F HA -0.138 4.371 4.527 -0.030 0.000 0.298 303 F C 2.183 178.088 175.800 0.175 0.000 1.096 303 F CA 1.523 59.669 58.000 0.243 0.000 1.275 303 F CB 0.023 39.098 39.000 0.125 0.000 1.008 303 F HN 0.039 nan 8.300 nan 0.000 0.480 304 L N 0.172 121.507 121.223 0.187 0.000 2.027 304 L HA -0.179 4.143 4.340 -0.030 0.000 0.206 304 L C 2.232 179.115 176.870 0.021 0.000 1.074 304 L CA 1.502 56.388 54.840 0.077 0.000 0.745 304 L CB -0.713 41.431 42.059 0.141 0.000 0.898 304 L HN 0.260 nan 8.230 nan 0.000 0.433 305 L N 0.008 121.265 121.223 0.057 0.000 2.017 305 L HA -0.206 4.116 4.340 -0.030 0.000 0.208 305 L C 2.883 179.777 176.870 0.040 0.000 1.073 305 L CA 1.468 56.333 54.840 0.042 0.000 0.745 305 L CB -0.909 41.176 42.059 0.043 0.000 0.894 305 L HN 0.326 nan 8.230 nan 0.000 0.432 306 A N 0.151 123.005 122.820 0.056 0.000 1.940 306 A HA -0.251 4.051 4.320 -0.030 0.000 0.219 306 A C 1.964 179.560 177.584 0.020 0.000 1.176 306 A CA 2.264 54.344 52.037 0.072 0.000 0.631 306 A CB -0.723 18.372 19.000 0.158 0.000 0.814 306 A HN 0.475 nan 8.150 nan 0.000 0.446 307 N N -0.410 118.225 118.700 -0.109 0.000 2.142 307 N HA -0.021 4.701 4.740 -0.030 0.000 0.186 307 N C 1.526 177.069 175.510 0.055 0.000 1.023 307 N CA 1.336 54.331 53.050 -0.092 0.000 0.852 307 N CB -0.295 38.036 38.487 -0.260 0.000 0.998 307 N HN 0.520 nan 8.380 nan 0.000 0.424 308 I N 0.668 121.266 120.570 0.047 0.000 2.179 308 I HA -0.265 3.887 4.170 -0.030 0.000 0.242 308 I C 1.796 178.006 176.117 0.156 0.000 1.088 308 I CA 1.006 62.359 61.300 0.087 0.000 1.357 308 I CB -0.251 37.776 38.000 0.046 0.000 1.051 308 I HN 0.160 nan 8.210 nan 0.000 0.409 309 I N 0.303 120.954 120.570 0.134 0.000 2.151 309 I HA -0.355 3.798 4.170 -0.030 0.000 0.243 309 I C 2.506 178.803 176.117 0.299 0.000 1.080 309 I CA 1.638 63.053 61.300 0.190 0.000 1.339 309 I CB -0.430 37.655 38.000 0.141 0.000 1.039 309 I HN 0.235 nan 8.210 nan 0.000 0.409 310 L N 0.421 121.815 121.223 0.286 0.000 1.994 310 L HA -0.232 4.090 4.340 -0.030 0.000 0.208 310 L C 2.911 180.067 176.870 0.476 0.000 1.071 310 L CA 1.552 56.637 54.840 0.408 0.000 0.745 310 L CB -0.745 41.529 42.059 0.358 0.000 0.892 310 L HN 0.277 nan 8.230 nan 0.000 0.431 311 A N -0.290 122.766 122.820 0.394 0.000 1.908 311 A HA -0.298 4.004 4.320 -0.030 0.000 0.218 311 A C 2.163 179.948 177.584 0.335 0.000 1.181 311 A CA 1.760 54.005 52.037 0.347 0.000 0.627 311 A CB -0.903 18.211 19.000 0.191 0.000 0.818 311 A HN 0.426 nan 8.150 nan 0.000 0.445 312 F N 0.586 120.637 119.950 0.168 0.000 2.046 312 F HA -0.176 4.333 4.527 -0.030 0.000 0.297 312 F C 2.008 177.870 175.800 0.103 0.000 1.123 312 F CA 1.979 60.048 58.000 0.114 0.000 1.199 312 F CB -0.252 38.794 39.000 0.075 0.000 0.972 312 F HN 0.140 nan 8.300 nan 0.000 0.474 313 L N -1.019 120.289 121.223 0.142 0.000 2.127 313 L HA -0.254 4.068 4.340 -0.030 0.000 0.211 313 L C 2.256 178.986 176.870 -0.234 0.000 1.089 313 L CA 1.456 56.261 54.840 -0.057 0.000 0.757 313 L CB -0.758 41.344 42.059 0.073 0.000 0.899 313 L HN 0.202 nan 8.230 nan 0.000 0.434 314 F N -2.026 117.798 119.950 -0.210 0.000 2.619 314 F HA 0.113 4.622 4.527 -0.030 0.000 0.293 314 F C 0.882 176.211 175.800 -0.784 0.000 1.119 314 F CA 0.060 57.760 58.000 -0.500 0.000 1.445 314 F CB 0.322 38.926 39.000 -0.660 0.000 1.119 314 F HN -0.166 nan 8.300 nan 0.000 0.573 315 F N 0.000 119.878 119.950 -0.119 0.000 2.286 315 F HA 0.000 4.509 4.527 -0.030 0.000 0.279 315 F CA 0.000 57.898 58.000 -0.169 0.000 1.383 315 F CB 0.000 38.876 39.000 -0.207 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574