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_B 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 0.000 176.196 176.094 0.169 0.000 1.182 5 V CA 0.000 62.387 62.300 0.145 0.000 1.235 5 V CB 0.000 31.924 31.823 0.168 0.000 1.184 6 S N 3.862 119.632 115.700 0.117 0.000 2.578 6 S HA 0.850 5.316 4.470 -0.007 0.000 0.272 6 S C -3.287 171.025 174.600 -0.480 0.000 1.145 6 S CA -0.883 57.314 58.200 -0.004 0.000 0.835 6 S CB 1.865 65.051 63.200 -0.024 0.000 1.104 6 S HN 1.059 nan 8.310 nan 0.000 0.458 7 P HA 0.177 nan 4.420 nan 0.000 0.266 7 P C -2.634 174.194 177.300 -0.786 0.000 1.180 7 P CA -0.407 61.843 63.100 -1.417 0.000 0.765 7 P CB -1.046 30.155 31.700 -0.831 0.000 0.806 8 P HA 0.250 nan 4.420 nan 0.000 0.281 8 P C -2.441 174.712 177.300 -0.244 0.000 1.252 8 P CA -1.732 61.172 63.100 -0.327 0.000 0.778 8 P CB -0.419 31.175 31.700 -0.176 0.000 0.895 9 P HA 0.317 nan 4.420 nan 0.000 0.277 9 P C -2.539 174.712 177.300 -0.081 0.000 1.240 9 P CA -2.048 60.981 63.100 -0.117 0.000 0.798 9 P CB -0.940 30.705 31.700 -0.090 0.000 0.979 10 P HA 0.142 nan 4.420 nan 0.000 0.271 10 P C 1.084 178.363 177.300 -0.034 0.000 1.216 10 P CA -0.169 62.904 63.100 -0.045 0.000 0.771 10 P CB 0.300 31.976 31.700 -0.042 0.000 0.864 11 I N 0.938 121.493 120.570 -0.024 0.000 2.110 11 I HA -0.150 4.016 4.170 -0.007 0.000 0.236 11 I C 1.585 177.691 176.117 -0.019 0.000 1.068 11 I CA 1.323 62.611 61.300 -0.019 0.000 1.333 11 I CB -1.286 36.706 38.000 -0.014 0.000 1.054 11 I HN 0.254 nan 8.210 nan 0.000 0.402 12 A N 0.646 123.456 122.820 -0.016 0.000 3.819 12 A HA 0.068 4.383 4.320 -0.007 0.000 0.178 12 A C 0.762 178.334 177.584 -0.019 0.000 1.817 12 A CA 1.208 53.236 52.037 -0.015 0.000 1.119 12 A CB -0.606 18.387 19.000 -0.012 0.000 1.166 12 A HN 0.508 nan 8.150 nan 0.000 0.392 13 D N -0.914 119.475 120.400 -0.018 0.000 2.940 13 D HA 0.292 4.928 4.640 -0.007 0.000 0.366 13 D C -0.965 175.323 176.300 -0.019 0.000 1.446 13 D CA -0.219 53.769 54.000 -0.021 0.000 0.780 13 D CB -0.173 40.615 40.800 -0.020 0.000 1.206 13 D HN 0.397 nan 8.370 nan 0.000 0.454 14 E N 0.275 120.465 120.200 -0.017 0.000 2.345 14 E HA 0.465 4.811 4.350 -0.007 0.000 0.259 14 E C -2.172 174.418 176.600 -0.016 0.000 1.117 14 E CA -1.922 54.471 56.400 -0.012 0.000 0.913 14 E CB -0.248 29.449 29.700 -0.005 0.000 1.057 14 E HN 0.084 nan 8.360 nan 0.000 0.432 15 P HA 0.117 nan 4.420 nan 0.000 0.276 15 P C -0.872 176.427 177.300 -0.002 0.000 1.244 15 P CA -0.693 62.399 63.100 -0.014 0.000 0.801 15 P CB 0.609 32.303 31.700 -0.010 0.000 1.006 16 L N 1.576 122.797 121.223 -0.003 0.000 2.313 16 L HA 0.293 4.629 4.340 -0.007 0.000 0.282 16 L C -0.054 176.849 176.870 0.055 0.000 1.092 16 L CA 0.532 55.389 54.840 0.028 0.000 0.831 16 L CB 0.138 42.203 42.059 0.009 0.000 1.159 16 L HN 0.259 nan 8.230 nan 0.000 0.442 17 T N 5.120 119.725 114.554 0.085 0.000 2.743 17 T HA 0.441 4.787 4.350 -0.007 0.000 0.293 17 T C -0.478 174.309 174.700 0.145 0.000 0.945 17 T CA -0.264 61.890 62.100 0.091 0.000 1.030 17 T CB 0.575 69.490 68.868 0.079 0.000 0.912 17 T HN 0.384 nan 8.240 nan 0.000 0.483 18 V N 6.485 126.464 119.914 0.110 0.000 2.347 18 V HA 0.328 4.444 4.120 -0.007 0.000 0.280 18 V C 0.402 176.576 176.094 0.134 0.000 1.021 18 V CA -1.115 61.269 62.300 0.140 0.000 0.847 18 V CB 1.132 32.960 31.823 0.008 0.000 0.990 18 V HN 0.775 nan 8.190 nan 0.000 0.444 19 N N 3.354 122.163 118.700 0.181 0.000 2.488 19 N HA 0.409 5.145 4.740 -0.007 0.000 0.274 19 N C 0.122 175.736 175.510 0.174 0.000 1.111 19 N CA -0.019 53.124 53.050 0.156 0.000 0.974 19 N CB 2.059 40.634 38.487 0.146 0.000 1.089 19 N HN 0.836 nan 8.380 nan 0.000 0.465 20 T N -1.499 113.160 114.554 0.176 0.000 2.930 20 T HA 0.834 5.180 4.350 -0.007 0.000 0.290 20 T C 0.051 174.918 174.700 0.278 0.000 1.052 20 T CA -0.956 61.270 62.100 0.210 0.000 1.017 20 T CB 2.191 71.186 68.868 0.211 0.000 1.137 20 T HN 0.435 nan 8.240 nan 0.000 0.511 21 G N 0.516 109.489 108.800 0.288 0.000 2.742 21 G HA2 0.618 4.574 3.960 -0.007 0.000 0.296 21 G HA3 0.618 4.574 3.960 -0.007 0.000 0.296 21 G C -1.703 173.379 174.900 0.303 0.000 1.436 21 G CA -0.875 44.431 45.100 0.344 0.000 0.928 21 G HN 0.907 nan 8.290 nan 0.000 0.520 22 I N 1.061 121.837 120.570 0.343 0.000 2.498 22 I HA 0.355 4.521 4.170 -0.007 0.000 0.290 22 I C -1.571 174.889 176.117 0.571 0.000 1.032 22 I CA -0.906 60.620 61.300 0.377 0.000 1.073 22 I CB 2.533 40.623 38.000 0.150 0.000 1.251 22 I HN 0.559 nan 8.210 nan 0.000 0.426 23 Y N 7.163 127.682 120.300 0.364 0.000 2.363 23 Y HA 0.502 5.048 4.550 -0.007 0.000 0.325 23 Y C -0.855 175.097 175.900 0.086 0.000 0.984 23 Y CA -0.680 57.593 58.100 0.290 0.000 1.248 23 Y CB 1.038 39.708 38.460 0.350 0.000 1.116 23 Y HN 0.371 nan 8.280 nan 0.000 0.470 24 L N 7.542 128.519 121.223 -0.411 0.000 2.410 24 L HA 0.162 4.498 4.340 -0.007 0.000 0.273 24 L C 0.739 177.354 176.870 -0.424 0.000 1.144 24 L CA 0.444 55.016 54.840 -0.447 0.000 0.863 24 L CB 0.706 42.418 42.059 -0.580 0.000 1.140 24 L HN 0.786 nan 8.230 nan 0.000 0.463 25 I N 0.382 120.777 120.570 -0.292 0.000 3.039 25 I HA 0.123 4.289 4.170 -0.007 0.000 0.270 25 I C 0.526 176.547 176.117 -0.159 0.000 1.150 25 I CA 0.568 61.744 61.300 -0.207 0.000 1.448 25 I CB 0.342 38.191 38.000 -0.252 0.000 1.197 25 I HN 0.583 nan 8.210 nan 0.000 0.450 26 E N -0.018 120.087 120.200 -0.157 0.000 2.340 26 E HA 0.421 4.767 4.350 -0.007 0.000 0.273 26 E C -1.710 174.877 176.600 -0.022 0.000 0.891 26 E CA -0.435 55.922 56.400 -0.072 0.000 0.757 26 E CB 2.859 32.528 29.700 -0.051 0.000 1.231 26 E HN -0.052 nan 8.360 nan 0.000 0.439 27 C N 2.848 122.138 119.300 -0.017 0.000 2.397 27 C HA 0.732 5.188 4.460 -0.007 0.000 0.325 27 C C -1.146 173.870 174.990 0.043 0.000 1.201 27 C CA -0.658 58.343 59.018 -0.029 0.000 1.377 27 C CB -0.473 27.159 27.740 -0.180 0.000 2.038 27 C HN 0.701 nan 8.230 nan 0.000 0.457 28 Y N -0.593 119.604 120.300 -0.171 0.000 2.728 28 Y HA 0.698 5.244 4.550 -0.007 0.000 0.330 28 Y C 0.344 176.210 175.900 -0.056 0.000 1.234 28 Y CA -1.583 56.416 58.100 -0.168 0.000 1.070 28 Y CB -0.134 38.230 38.460 -0.160 0.000 1.300 28 Y HN 0.527 nan 8.280 nan 0.000 0.467 29 S N 0.260 116.007 115.700 0.078 0.000 3.550 29 S HA -0.232 4.234 4.470 -0.007 0.000 0.372 29 S C -0.434 174.178 174.600 0.021 0.000 0.966 29 S CA 0.703 58.925 58.200 0.037 0.000 1.229 29 S CB -1.545 61.649 63.200 -0.010 0.000 0.917 29 S HN 0.744 nan 8.310 nan 0.000 0.496 30 L N 2.111 123.362 121.223 0.047 0.000 2.407 30 L HA 0.216 4.552 4.340 -0.007 0.000 0.282 30 L C 0.221 177.183 176.870 0.154 0.000 1.110 30 L CA -0.097 54.764 54.840 0.035 0.000 0.863 30 L CB 0.423 42.364 42.059 -0.196 0.000 1.207 30 L HN 0.209 nan 8.230 nan 0.000 0.454 31 D N 4.206 124.688 120.400 0.136 0.000 2.443 31 D HA 0.041 4.677 4.640 -0.007 0.000 0.221 31 D C 0.620 177.046 176.300 0.210 0.000 1.097 31 D CA -0.272 53.822 54.000 0.156 0.000 0.865 31 D CB 1.012 41.868 40.800 0.093 0.000 1.034 31 D HN 0.560 nan 8.370 nan 0.000 0.511 32 D N 3.179 123.756 120.400 0.294 0.000 2.104 32 D HA -0.180 4.456 4.640 -0.007 0.000 0.194 32 D C 1.518 177.969 176.300 0.251 0.000 0.994 32 D CA 1.092 55.338 54.000 0.410 0.000 0.830 32 D CB 0.421 41.501 40.800 0.467 0.000 0.959 32 D HN 0.475 nan 8.370 nan 0.000 0.452 33 K N 0.528 120.988 120.400 0.101 0.000 1.991 33 K HA -0.117 4.199 4.320 -0.007 0.000 0.212 33 K C 2.062 178.694 176.600 0.053 0.000 1.049 33 K CA 1.457 57.752 56.287 0.013 0.000 0.932 33 K CB -0.120 32.381 32.500 0.001 0.000 0.717 33 K HN 0.014 nan 8.250 nan 0.000 0.441 34 A N 0.485 123.349 122.820 0.073 0.000 2.168 34 A HA -0.078 4.238 4.320 -0.007 0.000 0.215 34 A C 0.173 177.814 177.584 0.095 0.000 1.152 34 A CA 0.843 52.918 52.037 0.064 0.000 0.716 34 A CB -0.196 18.830 19.000 0.043 0.000 0.794 34 A HN 0.498 nan 8.150 nan 0.000 0.465 35 E N -0.384 119.907 120.200 0.151 0.000 2.416 35 E HA -0.156 4.190 4.350 -0.007 0.000 0.249 35 E C 0.080 176.758 176.600 0.130 0.000 1.124 35 E CA 0.634 57.140 56.400 0.177 0.000 0.732 35 E CB -1.823 27.992 29.700 0.192 0.000 1.286 35 E HN 0.840 nan 8.360 nan 0.000 0.394 36 T N -2.176 112.442 114.554 0.106 0.000 2.887 36 T HA 0.824 5.170 4.350 -0.007 0.000 0.292 36 T C -0.493 174.268 174.700 0.101 0.000 1.087 36 T CA -0.712 61.419 62.100 0.051 0.000 1.009 36 T CB 1.854 70.698 68.868 -0.039 0.000 1.203 36 T HN 0.367 nan 8.240 nan 0.000 0.518 37 F N -1.620 118.239 119.950 -0.153 0.000 2.668 37 F HA 0.811 5.334 4.527 -0.007 0.000 0.309 37 F C -1.367 174.242 175.800 -0.317 0.000 1.117 37 F CA -1.313 56.545 58.000 -0.237 0.000 0.951 37 F CB 1.543 40.381 39.000 -0.271 0.000 1.323 37 F HN 0.630 nan 8.300 nan 0.000 0.451 38 K N 1.921 122.053 120.400 -0.446 0.000 2.164 38 K HA 0.759 5.075 4.320 -0.007 0.000 0.258 38 K C -1.603 174.614 176.600 -0.637 0.000 0.951 38 K CA -1.195 54.640 56.287 -0.754 0.000 0.844 38 K CB 2.694 34.471 32.500 -1.205 0.000 1.099 38 K HN 0.632 nan 8.250 nan 0.000 0.435 39 V N 2.194 121.817 119.914 -0.485 0.000 2.876 39 V HA 0.426 4.542 4.120 -0.007 0.000 0.312 39 V C -1.509 174.410 176.094 -0.291 0.000 1.085 39 V CA -0.715 61.416 62.300 -0.281 0.000 0.945 39 V CB 2.152 33.860 31.823 -0.192 0.000 1.017 39 V HN 0.806 nan 8.190 nan 0.000 0.428 40 N N 3.525 122.065 118.700 -0.266 0.000 2.480 40 N HA 0.825 5.561 4.740 -0.007 0.000 0.289 40 N C -1.016 174.197 175.510 -0.496 0.000 1.073 40 N CA 0.290 53.119 53.050 -0.369 0.000 0.885 40 N CB 2.067 40.471 38.487 -0.139 0.000 1.421 40 N HN 1.068 nan 8.380 nan 0.000 0.503 41 A N 2.104 124.453 122.820 -0.784 0.000 2.599 41 A HA 0.666 4.982 4.320 -0.007 0.000 0.290 41 A C -1.745 175.663 177.584 -0.292 0.000 1.101 41 A CA -0.537 51.178 52.037 -0.536 0.000 0.674 41 A CB 0.721 19.472 19.000 -0.416 0.000 1.277 41 A HN 0.374 nan 8.150 nan 0.000 0.419 42 F N 0.184 120.209 119.950 0.125 0.000 2.396 42 F HA 0.584 5.107 4.527 -0.007 0.000 0.343 42 F C 0.093 176.135 175.800 0.404 0.000 1.104 42 F CA -0.693 57.454 58.000 0.245 0.000 1.161 42 F CB 1.654 40.787 39.000 0.223 0.000 1.146 42 F HN 0.412 nan 8.300 nan 0.000 0.522 43 L N 4.045 125.675 121.223 0.678 0.000 2.325 43 L HA 0.594 4.930 4.340 -0.007 0.000 0.281 43 L C -0.366 176.740 176.870 0.393 0.000 1.004 43 L CA -0.230 54.914 54.840 0.508 0.000 0.823 43 L CB 1.272 43.573 42.059 0.403 0.000 1.236 43 L HN 0.533 nan 8.230 nan 0.000 0.415 44 S N 5.953 121.842 115.700 0.315 0.000 2.472 44 S HA 0.850 5.316 4.470 -0.007 0.000 0.303 44 S C -0.850 173.925 174.600 0.290 0.000 1.099 44 S CA -0.755 57.616 58.200 0.285 0.000 1.077 44 S CB 1.135 64.446 63.200 0.186 0.000 1.031 44 S HN 0.638 nan 8.310 nan 0.000 0.487 45 L N 2.239 123.691 121.223 0.382 0.000 2.386 45 L HA 0.741 5.077 4.340 -0.007 0.000 0.271 45 L C -0.252 176.892 176.870 0.458 0.000 0.993 45 L CA -0.621 54.430 54.840 0.352 0.000 0.819 45 L CB 2.289 44.469 42.059 0.203 0.000 1.294 45 L HN 0.771 nan 8.230 nan 0.000 0.414 46 S N 1.891 117.854 115.700 0.439 0.000 2.548 46 S HA 0.823 5.289 4.470 -0.007 0.000 0.276 46 S C -2.015 172.864 174.600 0.465 0.000 1.129 46 S CA -0.453 57.937 58.200 0.317 0.000 0.931 46 S CB 1.304 64.588 63.200 0.140 0.000 1.068 46 S HN 0.584 nan 8.310 nan 0.000 0.480 47 W N 2.759 124.107 121.300 0.079 0.000 3.298 47 W HA 0.628 5.284 4.660 -0.007 0.000 0.302 47 W C -1.784 174.784 176.519 0.081 0.000 1.255 47 W CA -0.928 56.467 57.345 0.084 0.000 1.196 47 W CB 0.332 29.866 29.460 0.122 0.000 1.364 47 W HN 0.603 nan 8.180 nan 0.000 0.566 48 K N 2.246 122.732 120.400 0.143 0.000 2.297 48 K HA 0.305 4.621 4.320 -0.007 0.000 0.286 48 K C -1.083 175.579 176.600 0.105 0.000 1.053 48 K CA 0.057 56.360 56.287 0.027 0.000 0.940 48 K CB 0.814 33.342 32.500 0.046 0.000 1.019 48 K HN 0.451 nan 8.250 nan 0.000 0.475 49 D N 3.818 124.221 120.400 0.004 0.000 2.389 49 D HA 0.226 4.862 4.640 -0.007 0.000 0.256 49 D C 0.226 176.536 176.300 0.017 0.000 1.239 49 D CA -0.335 53.707 54.000 0.070 0.000 0.925 49 D CB 0.662 41.558 40.800 0.160 0.000 1.145 49 D HN 0.579 nan 8.370 nan 0.000 0.542 50 R N 1.632 122.137 120.500 0.010 0.000 2.152 50 R HA 0.028 4.364 4.340 -0.007 0.000 0.232 50 R C 1.660 177.967 176.300 0.013 0.000 1.117 50 R CA 0.769 56.870 56.100 0.001 0.000 0.981 50 R CB 0.251 30.546 30.300 -0.008 0.000 0.870 50 R HN 0.315 nan 8.270 nan 0.000 0.451 51 R N 0.182 120.690 120.500 0.013 0.000 2.303 51 R HA -0.072 4.264 4.340 -0.007 0.000 0.225 51 R C 1.185 177.516 176.300 0.052 0.000 1.114 51 R CA 0.741 56.855 56.100 0.024 0.000 1.007 51 R CB 0.009 30.316 30.300 0.011 0.000 0.861 51 R HN 0.224 nan 8.270 nan 0.000 0.471 52 L N 0.067 121.327 121.223 0.060 0.000 2.769 52 L HA 0.277 4.613 4.340 -0.007 0.000 0.240 52 L C 0.539 177.554 176.870 0.242 0.000 1.163 52 L CA -0.634 54.276 54.840 0.117 0.000 0.962 52 L CB 0.327 42.407 42.059 0.035 0.000 1.258 52 L HN 0.049 nan 8.230 nan 0.000 0.513 53 A N 1.007 123.914 122.820 0.144 0.000 2.406 53 A HA 0.501 4.817 4.320 -0.007 0.000 0.243 53 A C -0.409 177.301 177.584 0.209 0.000 1.082 53 A CA 0.163 52.249 52.037 0.081 0.000 0.786 53 A CB 0.116 19.102 19.000 -0.023 0.000 1.029 53 A HN 0.298 nan 8.150 nan 0.000 0.495 54 F N -1.378 118.591 119.950 0.031 0.000 2.713 54 F HA 0.606 5.129 4.527 -0.007 0.000 0.311 54 F C -1.175 174.635 175.800 0.016 0.000 1.141 54 F CA -1.433 56.585 58.000 0.030 0.000 0.939 54 F CB 1.195 40.221 39.000 0.043 0.000 1.325 54 F HN 0.386 nan 8.300 nan 0.000 0.453 55 D N 2.167 122.664 120.400 0.162 0.000 2.329 55 D HA 0.420 5.056 4.640 -0.007 0.000 0.232 55 D C -1.977 174.433 176.300 0.183 0.000 1.088 55 D CA -2.295 51.746 54.000 0.068 0.000 0.835 55 D CB 2.244 43.076 40.800 0.054 0.000 1.078 55 D HN 0.203 nan 8.370 nan 0.000 0.495 56 P HA -0.177 nan 4.420 nan 0.000 0.215 56 P C 1.640 179.001 177.300 0.102 0.000 1.157 56 P CA 0.683 63.883 63.100 0.165 0.000 0.874 56 P CB 0.396 32.145 31.700 0.081 0.000 0.790 57 V N 0.502 120.452 119.914 0.061 0.000 2.231 57 V HA -0.271 3.845 4.120 -0.007 0.000 0.248 57 V C 2.127 178.249 176.094 0.045 0.000 1.054 57 V CA 2.027 64.352 62.300 0.041 0.000 1.015 57 V CB -1.159 30.679 31.823 0.026 0.000 0.638 57 V HN 0.150 nan 8.190 nan 0.000 0.444 58 R N 0.511 121.045 120.500 0.057 0.000 2.328 58 R HA 0.056 4.392 4.340 -0.007 0.000 0.200 58 R C 1.577 177.911 176.300 0.058 0.000 0.983 58 R CA 0.998 57.129 56.100 0.052 0.000 1.062 58 R CB -0.160 30.171 30.300 0.052 0.000 0.956 58 R HN 0.675 nan 8.270 nan 0.000 0.479 59 S N -2.274 113.468 115.700 0.070 0.000 2.820 59 S HA 0.202 4.668 4.470 -0.007 0.000 0.265 59 S C 1.246 175.855 174.600 0.014 0.000 1.043 59 S CA 0.302 58.527 58.200 0.041 0.000 1.245 59 S CB 0.944 64.174 63.200 0.051 0.000 1.187 59 S HN 0.369 nan 8.310 nan 0.000 0.673 60 G N 0.993 109.813 108.800 0.033 0.000 2.396 60 G HA2 -0.270 3.685 3.960 -0.007 0.000 0.242 60 G HA3 -0.270 3.685 3.960 -0.007 0.000 0.242 60 G C 0.175 175.088 174.900 0.022 0.000 1.069 60 G CA 0.278 45.389 45.100 0.018 0.000 0.633 60 G HN 1.217 nan 8.290 nan 0.000 0.517 61 V N 1.013 120.939 119.914 0.021 0.000 2.427 61 V HA 0.670 4.786 4.120 -0.007 0.000 0.286 61 V C 1.598 177.760 176.094 0.114 0.000 1.034 61 V CA 0.069 62.380 62.300 0.018 0.000 0.893 61 V CB 1.517 33.299 31.823 -0.068 0.000 0.982 61 V HN 0.359 nan 8.190 nan 0.000 0.452 62 R N 3.303 123.862 120.500 0.099 0.000 2.115 62 R HA 0.119 4.455 4.340 -0.007 0.000 0.230 62 R C 0.003 176.439 176.300 0.227 0.000 1.111 62 R CA 0.916 57.100 56.100 0.139 0.000 0.976 62 R CB 0.085 30.427 30.300 0.070 0.000 0.870 62 R HN 0.541 nan 8.270 nan 0.000 0.445 63 V N 0.238 120.245 119.914 0.155 0.000 2.876 63 V HA 0.317 4.433 4.120 -0.007 0.000 0.312 63 V C -0.614 175.462 176.094 -0.030 0.000 1.085 63 V CA -1.106 61.294 62.300 0.167 0.000 0.945 63 V CB 2.495 34.369 31.823 0.086 0.000 1.017 63 V HN 0.017 nan 8.190 nan 0.000 0.428 64 K N 1.270 121.588 120.400 -0.137 0.000 2.156 64 K HA 0.644 4.960 4.320 -0.007 0.000 0.254 64 K C -0.698 175.788 176.600 -0.190 0.000 0.950 64 K CA -0.522 55.550 56.287 -0.358 0.000 0.849 64 K CB 1.991 34.083 32.500 -0.681 0.000 1.100 64 K HN 0.669 nan 8.250 nan 0.000 0.434 65 T N 2.099 116.498 114.554 -0.259 0.000 2.824 65 T HA 0.433 4.779 4.350 -0.007 0.000 0.280 65 T C -1.132 173.429 174.700 -0.231 0.000 0.995 65 T CA -0.354 61.665 62.100 -0.136 0.000 1.009 65 T CB 0.288 69.095 68.868 -0.102 0.000 0.955 65 T HN 0.273 nan 8.240 nan 0.000 0.452 66 Y N 0.785 121.070 120.300 -0.025 0.000 2.598 66 Y HA 0.458 5.005 4.550 -0.006 0.000 0.340 66 Y C 0.541 176.452 175.900 0.018 0.000 1.038 66 Y CA -1.184 56.915 58.100 -0.001 0.000 1.100 66 Y CB 1.386 39.862 38.460 0.027 0.000 1.281 66 Y HN 0.407 nan 8.280 nan 0.000 0.488 67 E N 2.530 122.858 120.200 0.213 0.000 2.216 67 E HA 0.218 4.564 4.350 -0.007 0.000 0.279 67 E C -1.914 174.781 176.600 0.159 0.000 0.997 67 E CA -1.924 54.558 56.400 0.136 0.000 0.817 67 E CB 1.399 31.155 29.700 0.093 0.000 1.096 67 E HN 0.369 nan 8.360 nan 0.000 0.393 68 P HA -0.287 nan 4.420 nan 0.000 0.221 68 P C 1.031 178.399 177.300 0.114 0.000 1.160 68 P CA 1.767 64.957 63.100 0.149 0.000 0.933 68 P CB 0.236 32.013 31.700 0.128 0.000 0.793 69 E N -0.540 119.715 120.200 0.092 0.000 2.338 69 E HA -0.094 4.252 4.350 -0.007 0.000 0.197 69 E C 1.846 178.500 176.600 0.089 0.000 1.007 69 E CA 1.418 57.863 56.400 0.074 0.000 0.849 69 E CB -1.182 28.554 29.700 0.060 0.000 0.774 69 E HN 0.249 nan 8.360 nan 0.000 0.506 70 A N 1.881 124.774 122.820 0.121 0.000 2.014 70 A HA 0.164 4.480 4.320 -0.007 0.000 0.218 70 A C 1.650 179.293 177.584 0.099 0.000 1.163 70 A CA 0.891 53.013 52.037 0.143 0.000 0.652 70 A CB -0.473 18.675 19.000 0.248 0.000 0.808 70 A HN 0.437 nan 8.150 nan 0.000 0.449 71 I N -7.365 113.249 120.570 0.074 0.000 3.002 71 I HA 0.656 4.822 4.170 -0.007 0.000 0.310 71 I C -0.497 175.724 176.117 0.175 0.000 1.087 71 I CA -1.475 59.862 61.300 0.061 0.000 1.017 71 I CB 1.285 39.226 38.000 -0.099 0.000 1.226 71 I HN 0.187 nan 8.210 nan 0.000 0.443 72 W N 4.796 126.126 121.300 0.051 0.000 2.253 72 W HA 0.623 5.280 4.660 -0.005 0.000 0.322 72 W C -1.263 175.310 176.519 0.090 0.000 1.342 72 W CA -0.006 57.365 57.345 0.044 0.000 1.218 72 W CB 0.569 30.048 29.460 0.032 0.000 1.205 72 W HN 0.347 nan 8.180 nan 0.000 0.551 73 I N 9.176 129.292 120.570 -0.757 0.000 2.498 73 I HA 0.276 4.442 4.170 -0.007 0.000 0.290 73 I C -1.763 173.330 176.117 -1.707 0.000 1.032 73 I CA -2.415 58.311 61.300 -0.957 0.000 1.073 73 I CB 2.131 39.861 38.000 -0.451 0.000 1.251 73 I HN 0.254 nan 8.210 nan 0.000 0.426 74 P HA 0.137 nan 4.420 nan 0.000 0.275 74 P C -0.904 175.873 177.300 -0.871 0.000 1.227 74 P CA -0.296 61.911 63.100 -1.490 0.000 0.781 74 P CB 0.593 31.625 31.700 -1.112 0.000 0.906 75 E N 2.277 122.119 120.200 -0.597 0.000 1.814 75 E HA 0.164 4.510 4.350 -0.007 0.000 0.264 75 E C -0.060 176.335 176.600 -0.342 0.000 1.179 75 E CA -0.290 55.868 56.400 -0.403 0.000 0.972 75 E CB -0.138 29.398 29.700 -0.272 0.000 1.077 75 E HN 0.281 nan 8.360 nan 0.000 0.417 76 I N 3.080 123.421 120.570 -0.383 0.000 2.428 76 I HA 0.292 4.458 4.170 -0.007 0.000 0.289 76 I C 0.602 176.505 176.117 -0.356 0.000 1.019 76 I CA -0.189 60.897 61.300 -0.356 0.000 1.351 76 I CB 0.869 38.630 38.000 -0.398 0.000 1.412 76 I HN 0.370 nan 8.210 nan 0.000 0.513 77 R N 4.211 124.513 120.500 -0.330 0.000 2.837 77 R HA 0.586 4.922 4.340 -0.007 0.000 0.271 77 R C -1.350 174.744 176.300 -0.342 0.000 0.993 77 R CA -0.763 55.165 56.100 -0.286 0.000 0.931 77 R CB 1.960 32.184 30.300 -0.127 0.000 1.206 77 R HN 0.185 nan 8.270 nan 0.000 0.474 78 F N 0.195 120.099 119.950 -0.077 0.000 2.385 78 F HA 0.190 4.714 4.527 -0.006 0.000 0.336 78 F C 1.421 177.237 175.800 0.026 0.000 1.100 78 F CA -0.501 57.482 58.000 -0.028 0.000 1.116 78 F CB 1.230 40.187 39.000 -0.072 0.000 1.166 78 F HN 0.204 nan 8.300 nan 0.000 0.511 79 V N 1.508 121.588 119.914 0.277 0.000 2.256 79 V HA -0.217 3.899 4.120 -0.007 0.000 0.240 79 V C 1.436 177.640 176.094 0.183 0.000 1.036 79 V CA 1.458 63.876 62.300 0.195 0.000 1.008 79 V CB -0.397 31.531 31.823 0.176 0.000 0.648 79 V HN 0.810 nan 8.190 nan 0.000 0.453 80 N N 2.010 120.857 118.700 0.244 0.000 3.091 80 N HA 0.095 4.831 4.740 -0.007 0.000 0.301 80 N C -0.368 175.178 175.510 0.060 0.000 1.325 80 N CA 0.142 53.291 53.050 0.165 0.000 1.143 80 N CB 0.083 38.716 38.487 0.244 0.000 1.450 80 N HN 0.457 nan 8.380 nan 0.000 0.542 81 V N -3.434 116.505 119.914 0.041 0.000 2.994 81 V HA 0.422 4.538 4.120 -0.007 0.000 0.318 81 V C 1.027 177.108 176.094 -0.022 0.000 1.085 81 V CA -0.879 61.397 62.300 -0.040 0.000 0.998 81 V CB 1.954 33.746 31.823 -0.051 0.000 1.063 81 V HN 0.040 nan 8.190 nan 0.000 0.447 82 E N 1.468 121.638 120.200 -0.051 0.000 2.021 82 E HA 0.033 4.379 4.350 -0.007 0.000 0.189 82 E C -0.157 176.434 176.600 -0.015 0.000 0.980 82 E CA 1.239 57.621 56.400 -0.031 0.000 0.803 82 E CB 0.090 29.762 29.700 -0.047 0.000 0.766 82 E HN 0.845 nan 8.360 nan 0.000 0.449 83 N N -0.656 118.033 118.700 -0.019 0.000 2.312 83 N HA 0.386 5.122 4.740 -0.007 0.000 0.296 83 N C -1.219 174.298 175.510 0.012 0.000 1.193 83 N CA -0.412 52.637 53.050 -0.001 0.000 0.773 83 N CB 1.596 40.082 38.487 -0.002 0.000 1.435 83 N HN 0.095 nan 8.380 nan 0.000 0.484 84 A N 0.960 123.796 122.820 0.026 0.000 2.584 84 A HA 0.043 4.359 4.320 -0.007 0.000 0.239 84 A C 0.518 178.136 177.584 0.056 0.000 1.043 84 A CA 0.126 52.191 52.037 0.046 0.000 0.756 84 A CB -0.353 18.667 19.000 0.034 0.000 0.963 84 A HN 0.772 nan 8.150 nan 0.000 0.511 85 R N 2.151 122.705 120.500 0.091 0.000 2.817 85 R HA 0.140 4.476 4.340 -0.007 0.000 0.264 85 R C -1.018 175.360 176.300 0.131 0.000 1.009 85 R CA -0.129 56.041 56.100 0.116 0.000 1.133 85 R CB 0.324 30.726 30.300 0.169 0.000 1.013 85 R HN 0.520 nan 8.270 nan 0.000 0.453 86 D N 0.711 121.203 120.400 0.152 0.000 2.347 86 D HA 0.381 5.017 4.640 -0.007 0.000 0.235 86 D C -1.008 175.407 176.300 0.192 0.000 1.149 86 D CA 0.130 54.209 54.000 0.132 0.000 0.850 86 D CB 1.474 42.331 40.800 0.095 0.000 1.061 86 D HN 0.657 nan 8.370 nan 0.000 0.487 87 A N 3.182 126.104 122.820 0.170 0.000 2.371 87 A HA 0.531 4.847 4.320 -0.007 0.000 0.311 87 A C -0.907 176.767 177.584 0.150 0.000 1.068 87 A CA -0.805 51.356 52.037 0.207 0.000 0.744 87 A CB 1.287 20.422 19.000 0.226 0.000 1.239 87 A HN 0.310 nan 8.150 nan 0.000 0.435 88 D N 1.459 121.949 120.400 0.150 0.000 2.408 88 D HA 0.408 5.044 4.640 -0.007 0.000 0.243 88 D C -0.394 175.959 176.300 0.089 0.000 1.075 88 D CA -0.038 54.023 54.000 0.103 0.000 0.832 88 D CB 1.893 42.745 40.800 0.088 0.000 1.162 88 D HN 0.199 nan 8.370 nan 0.000 0.515 89 V N 3.416 123.358 119.914 0.047 0.000 2.485 89 V HA -0.014 4.102 4.120 -0.007 0.000 0.287 89 V C 1.458 177.519 176.094 -0.055 0.000 1.022 89 V CA 0.118 62.383 62.300 -0.057 0.000 1.067 89 V CB 1.340 33.132 31.823 -0.052 0.000 0.967 89 V HN 0.431 nan 8.190 nan 0.000 0.479 90 V N 3.717 123.576 119.914 -0.092 0.000 2.599 90 V HA 0.112 4.228 4.120 -0.007 0.000 0.245 90 V C 0.495 176.537 176.094 -0.087 0.000 1.046 90 V CA 1.474 63.747 62.300 -0.046 0.000 1.065 90 V CB -0.032 31.783 31.823 -0.012 0.000 0.703 90 V HN 1.099 nan 8.190 nan 0.000 0.464 91 D N -1.812 118.494 120.400 -0.156 0.000 2.734 91 D HA 0.317 4.953 4.640 -0.007 0.000 0.224 91 D C -1.486 174.737 176.300 -0.128 0.000 1.222 91 D CA -0.406 53.525 54.000 -0.115 0.000 0.761 91 D CB 1.085 41.823 40.800 -0.104 0.000 1.569 91 D HN 0.048 nan 8.370 nan 0.000 0.477 92 I N 2.435 122.985 120.570 -0.034 0.000 2.439 92 I HA 0.384 4.550 4.170 -0.007 0.000 0.283 92 I C -0.590 175.566 176.117 0.064 0.000 1.023 92 I CA -0.662 60.662 61.300 0.040 0.000 1.100 92 I CB 1.880 39.963 38.000 0.138 0.000 1.238 92 I HN 0.227 nan 8.210 nan 0.000 0.445 93 S N 4.952 120.674 115.700 0.036 0.000 2.454 93 S HA 0.621 5.087 4.470 -0.007 0.000 0.306 93 S C -0.363 174.271 174.600 0.058 0.000 1.100 93 S CA -0.561 57.667 58.200 0.046 0.000 1.087 93 S CB 2.185 65.393 63.200 0.013 0.000 1.019 93 S HN 0.286 nan 8.310 nan 0.000 0.480 94 V N 3.629 123.629 119.914 0.144 0.000 2.409 94 V HA 0.473 4.589 4.120 -0.007 0.000 0.291 94 V C 0.200 176.480 176.094 0.310 0.000 1.020 94 V CA -0.825 61.591 62.300 0.193 0.000 0.848 94 V CB 1.527 33.542 31.823 0.319 0.000 0.990 94 V HN 0.962 nan 8.190 nan 0.000 0.430 95 S N 4.796 120.599 115.700 0.171 0.000 2.610 95 S HA 0.434 4.900 4.470 -0.007 0.000 0.273 95 S C -1.804 172.761 174.600 -0.057 0.000 1.274 95 S CA -1.367 56.906 58.200 0.121 0.000 1.023 95 S CB 1.406 64.617 63.200 0.017 0.000 0.962 95 S HN 0.495 nan 8.310 nan 0.000 0.523 96 P HA -0.236 nan 4.420 nan 0.000 0.218 96 P C 1.165 178.133 177.300 -0.553 0.000 1.152 96 P CA 1.728 64.099 63.100 -1.215 0.000 0.857 96 P CB -0.149 31.046 31.700 -0.842 0.000 0.787 97 D N -1.394 118.841 120.400 -0.275 0.000 2.310 97 D HA -0.069 4.567 4.640 -0.007 0.000 0.212 97 D C 1.362 177.605 176.300 -0.096 0.000 0.965 97 D CA 1.375 55.283 54.000 -0.152 0.000 0.879 97 D CB -0.730 40.008 40.800 -0.102 0.000 0.921 97 D HN 0.295 nan 8.370 nan 0.000 0.510 98 G N -0.190 108.566 108.800 -0.073 0.000 2.138 98 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.193 98 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.193 98 G C 0.178 175.033 174.900 -0.075 0.000 0.998 98 G CA 0.150 45.239 45.100 -0.018 0.000 0.668 98 G HN 0.415 nan 8.290 nan 0.000 0.516 99 T N 1.160 115.663 114.554 -0.085 0.000 2.814 99 T HA 0.464 4.810 4.350 -0.007 0.000 0.297 99 T C 0.621 175.192 174.700 -0.215 0.000 0.956 99 T CA 0.065 62.080 62.100 -0.141 0.000 1.123 99 T CB 1.730 70.547 68.868 -0.084 0.000 0.902 99 T HN 0.407 nan 8.240 nan 0.000 0.528 100 V N 5.460 125.089 119.914 -0.474 0.000 2.439 100 V HA 0.331 4.447 4.120 -0.007 0.000 0.282 100 V C 0.176 175.989 176.094 -0.468 0.000 1.039 100 V CA -0.670 61.265 62.300 -0.608 0.000 0.913 100 V CB 1.533 32.615 31.823 -1.234 0.000 0.983 100 V HN 0.775 nan 8.190 nan 0.000 0.460 101 Q N 3.635 123.309 119.800 -0.209 0.000 2.357 101 Q HA 0.396 4.732 4.340 -0.007 0.000 0.266 101 Q C -1.598 174.433 176.000 0.052 0.000 1.021 101 Q CA -0.526 55.245 55.803 -0.052 0.000 0.784 101 Q CB 2.485 31.207 28.738 -0.027 0.000 1.243 101 Q HN 0.777 nan 8.270 nan 0.000 0.465 102 Y N 3.280 123.597 120.300 0.028 0.000 2.352 102 Y HA 0.555 5.101 4.550 -0.006 0.000 0.339 102 Y C -1.700 174.255 175.900 0.091 0.000 0.992 102 Y CA -1.101 57.068 58.100 0.115 0.000 1.100 102 Y CB 1.000 39.648 38.460 0.313 0.000 1.192 102 Y HN 0.540 nan 8.280 nan 0.000 0.458 103 L N 7.015 128.016 121.223 -0.370 0.000 2.406 103 L HA 0.478 4.814 4.340 -0.007 0.000 0.272 103 L C -1.341 175.327 176.870 -0.337 0.000 0.980 103 L CA -0.393 54.299 54.840 -0.247 0.000 0.831 103 L CB 1.669 43.576 42.059 -0.254 0.000 1.253 103 L HN 0.810 nan 8.230 nan 0.000 0.406 104 E N 4.073 124.263 120.200 -0.016 0.000 2.312 104 E HA 0.607 4.953 4.350 -0.007 0.000 0.267 104 E C -1.209 175.637 176.600 0.410 0.000 0.894 104 E CA -1.114 55.364 56.400 0.131 0.000 0.773 104 E CB 2.072 31.922 29.700 0.249 0.000 1.241 104 E HN 0.515 nan 8.360 nan 0.000 0.432 105 R N 2.292 123.008 120.500 0.360 0.000 2.387 105 R HA 0.438 4.774 4.340 -0.007 0.000 0.314 105 R C -1.360 175.095 176.300 0.257 0.000 0.958 105 R CA -0.580 55.705 56.100 0.309 0.000 0.846 105 R CB 0.693 31.097 30.300 0.175 0.000 1.147 105 R HN 0.608 nan 8.270 nan 0.000 0.447 106 F N 0.653 120.669 119.950 0.110 0.000 2.640 106 F HA 0.738 5.262 4.527 -0.006 0.000 0.324 106 F C -1.167 174.641 175.800 0.013 0.000 1.077 106 F CA -0.957 57.093 58.000 0.084 0.000 0.965 106 F CB 1.833 40.924 39.000 0.153 0.000 1.351 106 F HN 0.384 nan 8.300 nan 0.000 0.487 107 S N 1.088 116.824 115.700 0.060 0.000 2.541 107 S HA 0.968 5.434 4.470 -0.007 0.000 0.280 107 S C -1.080 173.564 174.600 0.074 0.000 1.112 107 S CA -0.292 57.860 58.200 -0.080 0.000 0.925 107 S CB 1.349 64.530 63.200 -0.032 0.000 1.067 107 S HN 1.731 nan 8.310 nan 0.000 0.479 108 A N 1.609 124.394 122.820 -0.058 0.000 2.606 108 A HA 0.834 5.150 4.320 -0.007 0.000 0.293 108 A C -1.011 176.403 177.584 -0.284 0.000 1.082 108 A CA -0.999 50.963 52.037 -0.125 0.000 0.685 108 A CB 1.506 20.401 19.000 -0.175 0.000 1.284 108 A HN 0.937 nan 8.150 nan 0.000 0.408 109 R N 1.161 121.500 120.500 -0.267 0.000 2.215 109 R HA 0.588 4.924 4.340 -0.007 0.000 0.336 109 R C -1.458 174.624 176.300 -0.363 0.000 0.996 109 R CA -0.180 55.721 56.100 -0.333 0.000 0.847 109 R CB 0.805 30.978 30.300 -0.211 0.000 1.127 109 R HN 0.515 nan 8.270 nan 0.000 0.465 110 V N 5.657 125.213 119.914 -0.596 0.000 2.439 110 V HA 0.279 4.395 4.120 -0.007 0.000 0.282 110 V C -0.022 175.876 176.094 -0.327 0.000 1.039 110 V CA -0.941 61.028 62.300 -0.552 0.000 0.913 110 V CB 1.506 32.734 31.823 -0.993 0.000 0.983 110 V HN 0.612 nan 8.190 nan 0.000 0.460 111 L N 3.848 125.006 121.223 -0.108 0.000 2.276 111 L HA 0.582 4.918 4.340 -0.007 0.000 0.286 111 L C 0.178 177.111 176.870 0.105 0.000 1.061 111 L CA 0.741 55.588 54.840 0.011 0.000 0.807 111 L CB 1.171 43.252 42.059 0.036 0.000 1.177 111 L HN 0.827 nan 8.230 nan 0.000 0.429 112 S N 6.117 121.909 115.700 0.153 0.000 2.599 112 S HA 0.430 4.896 4.470 -0.007 0.000 0.269 112 S C -2.667 172.032 174.600 0.166 0.000 1.135 112 S CA -0.712 57.613 58.200 0.208 0.000 1.027 112 S CB 1.562 64.945 63.200 0.306 0.000 1.129 112 S HN 0.411 nan 8.310 nan 0.000 0.458 113 P HA 0.256 nan 4.420 nan 0.000 0.267 113 P C -0.960 176.392 177.300 0.086 0.000 1.200 113 P CA -0.245 62.937 63.100 0.137 0.000 0.772 113 P CB 0.442 32.219 31.700 0.129 0.000 0.855 114 L N 1.588 122.842 121.223 0.051 0.000 2.342 114 L HA 0.458 4.794 4.340 -0.007 0.000 0.271 114 L C 0.435 177.196 176.870 -0.182 0.000 1.008 114 L CA -0.836 53.898 54.840 -0.177 0.000 0.818 114 L CB 1.552 43.317 42.059 -0.491 0.000 1.296 114 L HN 0.255 nan 8.230 nan 0.000 0.427 115 D N 0.995 121.275 120.400 -0.199 0.000 2.428 115 D HA 0.226 4.862 4.640 -0.007 0.000 0.221 115 D C 0.134 176.399 176.300 -0.058 0.000 1.123 115 D CA -0.202 53.758 54.000 -0.067 0.000 0.869 115 D CB 0.732 41.487 40.800 -0.075 0.000 1.032 115 D HN 0.263 nan 8.370 nan 0.000 0.506 116 F N 2.102 122.281 119.950 0.381 0.000 2.811 116 F HA 0.207 4.730 4.527 -0.007 0.000 0.301 116 F C 2.290 178.355 175.800 0.442 0.000 1.151 116 F CA -0.151 58.084 58.000 0.392 0.000 1.412 116 F CB 0.061 39.222 39.000 0.269 0.000 1.113 116 F HN 0.266 nan 8.300 nan 0.000 0.579 117 R N 0.491 121.266 120.500 0.457 0.000 2.133 117 R HA -0.158 4.178 4.340 -0.007 0.000 0.247 117 R C 1.345 177.889 176.300 0.408 0.000 1.151 117 R CA 1.525 57.847 56.100 0.370 0.000 0.971 117 R CB -0.145 30.151 30.300 -0.006 0.000 0.866 117 R HN 0.234 nan 8.270 nan 0.000 0.447 118 R N -0.995 119.673 120.500 0.280 0.000 2.552 118 R HA 0.070 4.405 4.340 -0.007 0.000 0.314 118 R C -0.642 175.904 176.300 0.410 0.000 1.041 118 R CA -0.375 55.867 56.100 0.236 0.000 1.076 118 R CB 0.343 30.696 30.300 0.089 0.000 1.290 118 R HN 0.142 nan 8.270 nan 0.000 0.563 119 Y N 3.682 124.144 120.300 0.271 0.000 2.610 119 Y HA 0.016 4.562 4.550 -0.007 0.000 0.332 119 Y C -1.697 174.232 175.900 0.048 0.000 1.201 119 Y CA -1.526 56.658 58.100 0.140 0.000 1.465 119 Y CB 0.831 39.437 38.460 0.242 0.000 1.283 119 Y HN -0.001 nan 8.280 nan 0.000 0.563 120 P HA 0.109 nan 4.420 nan 0.000 0.254 120 P C -0.712 176.003 177.300 -0.975 0.000 1.620 120 P CA 0.287 62.501 63.100 -1.477 0.000 1.050 120 P CB -0.415 29.869 31.700 -2.359 0.000 1.539 121 F N 0.992 120.882 119.950 -0.100 0.000 2.819 121 F HA 0.168 4.691 4.527 -0.007 0.000 0.294 121 F C 1.056 176.907 175.800 0.085 0.000 1.166 121 F CA -0.862 57.107 58.000 -0.051 0.000 1.374 121 F CB -0.118 38.805 39.000 -0.129 0.000 0.956 121 F HN -0.043 nan 8.300 nan 0.000 0.509 122 D N -0.823 119.666 120.400 0.149 0.000 2.340 122 D HA 0.440 5.076 4.640 -0.007 0.000 0.251 122 D C -0.264 176.154 176.300 0.197 0.000 1.080 122 D CA -0.340 53.774 54.000 0.190 0.000 0.971 122 D CB 1.866 42.782 40.800 0.194 0.000 1.137 122 D HN -0.066 nan 8.370 nan 0.000 0.475 123 S N -0.325 115.488 115.700 0.189 0.000 2.599 123 S HA 0.481 4.947 4.470 -0.007 0.000 0.294 123 S C -0.709 173.972 174.600 0.134 0.000 1.094 123 S CA -0.840 57.480 58.200 0.201 0.000 0.931 123 S CB 2.123 65.406 63.200 0.138 0.000 1.093 123 S HN 0.412 nan 8.310 nan 0.000 0.488 124 Q N 0.677 120.528 119.800 0.084 0.000 2.456 124 Q HA 0.529 4.865 4.340 -0.007 0.000 0.283 124 Q C -1.340 174.600 176.000 -0.100 0.000 1.084 124 Q CA -0.637 55.141 55.803 -0.041 0.000 0.801 124 Q CB 2.049 30.695 28.738 -0.153 0.000 1.434 124 Q HN 0.624 nan 8.270 nan 0.000 0.419 125 T N 1.693 116.172 114.554 -0.124 0.000 2.912 125 T HA 0.494 4.840 4.350 -0.007 0.000 0.326 125 T C 0.200 174.705 174.700 -0.325 0.000 1.080 125 T CA -0.431 61.538 62.100 -0.218 0.000 1.000 125 T CB 0.130 68.882 68.868 -0.194 0.000 1.008 125 T HN 0.228 nan 8.240 nan 0.000 0.473 126 L N 3.942 124.945 121.223 -0.366 0.000 2.417 126 L HA 0.456 4.792 4.340 -0.007 0.000 0.268 126 L C 0.574 177.241 176.870 -0.339 0.000 1.158 126 L CA -0.712 53.942 54.840 -0.310 0.000 0.819 126 L CB 0.416 42.105 42.059 -0.617 0.000 1.112 126 L HN 0.524 nan 8.230 nan 0.000 0.458 127 H N 3.272 122.348 119.070 0.011 0.000 2.572 127 H HA 0.546 5.098 4.556 -0.007 0.000 0.359 127 H C -0.764 174.523 175.328 -0.069 0.000 1.134 127 H CA -0.584 55.379 56.048 -0.142 0.000 1.187 127 H CB 2.709 32.176 29.762 -0.492 0.000 1.597 127 H HN 0.404 nan 8.280 nan 0.000 0.524 128 I N 3.361 123.976 120.570 0.075 0.000 2.411 128 I HA 0.128 4.294 4.170 -0.007 0.000 0.284 128 I C -1.031 175.173 176.117 0.146 0.000 1.012 128 I CA -0.669 60.729 61.300 0.163 0.000 1.119 128 I CB 0.960 39.137 38.000 0.295 0.000 1.261 128 I HN 0.367 nan 8.210 nan 0.000 0.448 129 Y N 6.347 126.864 120.300 0.362 0.000 2.404 129 Y HA 0.413 4.959 4.550 -0.006 0.000 0.344 129 Y C 0.196 176.240 175.900 0.240 0.000 0.970 129 Y CA -0.525 57.749 58.100 0.291 0.000 1.180 129 Y CB 0.855 39.429 38.460 0.190 0.000 1.138 129 Y HN 0.337 nan 8.280 nan 0.000 0.510 130 L N 5.182 126.597 121.223 0.319 0.000 2.371 130 L HA 0.485 4.821 4.340 -0.007 0.000 0.272 130 L C -0.255 176.651 176.870 0.060 0.000 1.124 130 L CA -0.454 54.406 54.840 0.033 0.000 0.816 130 L CB 1.451 43.524 42.059 0.022 0.000 1.129 130 L HN 0.656 nan 8.230 nan 0.000 0.448 131 I N 2.214 122.749 120.570 -0.057 0.000 2.994 131 I HA 0.599 4.765 4.170 -0.007 0.000 0.306 131 I C -1.553 174.500 176.117 -0.107 0.000 1.195 131 I CA -0.578 60.703 61.300 -0.031 0.000 1.001 131 I CB 2.698 40.711 38.000 0.021 0.000 1.244 131 I HN 0.292 nan 8.210 nan 0.000 0.437 132 V N 6.062 125.914 119.914 -0.103 0.000 2.932 132 V HA 0.595 4.711 4.120 -0.007 0.000 0.307 132 V C -1.337 174.679 176.094 -0.130 0.000 1.147 132 V CA -0.528 61.693 62.300 -0.131 0.000 0.951 132 V CB 2.213 33.951 31.823 -0.142 0.000 1.031 132 V HN 0.843 nan 8.190 nan 0.000 0.426 133 R N 4.066 124.493 120.500 -0.121 0.000 2.445 133 R HA 0.690 5.026 4.340 -0.007 0.000 0.308 133 R C -0.468 175.781 176.300 -0.085 0.000 0.961 133 R CA -0.304 55.724 56.100 -0.119 0.000 0.862 133 R CB 1.806 32.044 30.300 -0.104 0.000 1.144 133 R HN 0.724 nan 8.270 nan 0.000 0.447 134 S N 2.517 118.164 115.700 -0.087 0.000 2.572 134 S HA 0.156 4.622 4.470 -0.007 0.000 0.279 134 S C 0.508 175.086 174.600 -0.036 0.000 1.341 134 S CA -0.626 57.541 58.200 -0.056 0.000 1.043 134 S CB 1.052 64.212 63.200 -0.066 0.000 0.887 134 S HN 0.491 nan 8.310 nan 0.000 0.516 135 V N 0.289 120.195 119.914 -0.014 0.000 3.513 135 V HA 0.376 4.492 4.120 -0.007 0.000 0.297 135 V C 1.319 177.397 176.094 -0.026 0.000 1.058 135 V CA -0.531 61.765 62.300 -0.006 0.000 1.003 135 V CB 0.482 32.322 31.823 0.028 0.000 1.236 135 V HN 0.861 nan 8.190 nan 0.000 0.436 136 D N 0.313 120.699 120.400 -0.025 0.000 2.149 136 D HA -0.144 4.492 4.640 -0.007 0.000 0.201 136 D C 1.923 178.199 176.300 -0.041 0.000 0.972 136 D CA 1.976 55.958 54.000 -0.031 0.000 0.835 136 D CB 0.143 40.928 40.800 -0.024 0.000 0.966 136 D HN 0.912 nan 8.370 nan 0.000 0.476 137 T N -1.289 113.233 114.554 -0.053 0.000 3.085 137 T HA -0.028 4.318 4.350 -0.007 0.000 0.263 137 T C 1.144 175.797 174.700 -0.078 0.000 1.127 137 T CA 0.024 62.084 62.100 -0.068 0.000 1.103 137 T CB 0.262 69.079 68.868 -0.086 0.000 0.921 137 T HN 0.302 nan 8.240 nan 0.000 0.510 138 R N -0.717 119.737 120.500 -0.076 0.000 2.825 138 R HA 0.336 4.672 4.340 -0.007 0.000 0.274 138 R C -2.346 173.918 176.300 -0.059 0.000 1.026 138 R CA -0.955 55.101 56.100 -0.073 0.000 0.867 138 R CB 0.325 30.569 30.300 -0.095 0.000 1.268 138 R HN -0.135 nan 8.270 nan 0.000 0.491 139 N N 1.661 120.330 118.700 -0.050 0.000 2.455 139 N HA 0.422 5.158 4.740 -0.007 0.000 0.280 139 N C -0.509 174.981 175.510 -0.034 0.000 1.055 139 N CA -0.323 52.701 53.050 -0.044 0.000 0.961 139 N CB 0.971 39.433 38.487 -0.042 0.000 1.121 139 N HN 0.416 nan 8.380 nan 0.000 0.476 140 I N 0.891 121.443 120.570 -0.031 0.000 2.460 140 I HA 0.486 4.652 4.170 -0.007 0.000 0.298 140 I C -0.192 175.908 176.117 -0.029 0.000 0.989 140 I CA -1.014 60.277 61.300 -0.016 0.000 1.173 140 I CB 1.636 39.639 38.000 0.005 0.000 1.338 140 I HN -0.055 nan 8.210 nan 0.000 0.456 141 V N 6.408 126.316 119.914 -0.010 0.000 2.841 141 V HA 0.468 4.584 4.120 -0.007 0.000 0.310 141 V C -0.241 175.860 176.094 0.010 0.000 1.090 141 V CA -0.540 61.757 62.300 -0.007 0.000 0.930 141 V CB 2.806 34.629 31.823 0.001 0.000 1.014 141 V HN 0.496 nan 8.190 nan 0.000 0.425 142 L N 3.754 124.986 121.223 0.015 0.000 2.360 142 L HA 0.942 5.278 4.340 -0.007 0.000 0.271 142 L C 0.146 177.046 176.870 0.049 0.000 1.057 142 L CA -0.357 54.504 54.840 0.034 0.000 0.803 142 L CB 1.735 43.818 42.059 0.039 0.000 1.207 142 L HN 0.770 nan 8.230 nan 0.000 0.445 143 A N 1.518 124.378 122.820 0.067 0.000 2.587 143 A HA 0.737 5.053 4.320 -0.007 0.000 0.293 143 A C -1.267 176.365 177.584 0.080 0.000 1.087 143 A CA -0.490 51.584 52.037 0.060 0.000 0.692 143 A CB 1.818 20.851 19.000 0.056 0.000 1.291 143 A HN 0.308 nan 8.150 nan 0.000 0.407 144 V N 2.024 121.967 119.914 0.049 0.000 2.383 144 V HA 0.317 4.433 4.120 -0.007 0.000 0.275 144 V C -0.432 175.705 176.094 0.071 0.000 1.036 144 V CA -0.313 62.021 62.300 0.057 0.000 0.889 144 V CB 1.369 33.162 31.823 -0.050 0.000 0.985 144 V HN 0.848 nan 8.190 nan 0.000 0.459 145 D N 4.614 125.082 120.400 0.113 0.000 2.441 145 D HA 0.224 4.860 4.640 -0.007 0.000 0.221 145 D C 1.030 177.392 176.300 0.104 0.000 1.156 145 D CA -0.193 53.866 54.000 0.099 0.000 0.896 145 D CB 0.991 41.857 40.800 0.110 0.000 1.028 145 D HN 0.445 nan 8.370 nan 0.000 0.509 146 L N 2.533 123.799 121.223 0.071 0.000 2.263 146 L HA -0.176 4.160 4.340 -0.007 0.000 0.216 146 L C 1.992 178.920 176.870 0.096 0.000 1.111 146 L CA 0.912 55.793 54.840 0.070 0.000 0.773 146 L CB -0.189 41.894 42.059 0.039 0.000 0.906 146 L HN 0.373 nan 8.230 nan 0.000 0.439 147 E N 0.476 120.730 120.200 0.090 0.000 2.333 147 E HA -0.165 4.181 4.350 -0.007 0.000 0.198 147 E C 1.199 177.871 176.600 0.119 0.000 1.007 147 E CA 1.098 57.552 56.400 0.090 0.000 0.845 147 E CB 0.160 29.900 29.700 0.068 0.000 0.766 147 E HN 0.300 nan 8.360 nan 0.000 0.507 148 K N -0.809 119.684 120.400 0.154 0.000 2.592 148 K HA 0.238 4.554 4.320 -0.007 0.000 0.203 148 K C -1.215 175.572 176.600 0.311 0.000 1.070 148 K CA -0.180 56.225 56.287 0.197 0.000 1.062 148 K CB 1.736 34.334 32.500 0.164 0.000 0.814 148 K HN -0.148 nan 8.250 nan 0.000 0.502 149 V N 0.669 120.768 119.914 0.308 0.000 2.417 149 V HA 0.760 4.876 4.120 -0.007 0.000 0.291 149 V C 0.402 176.737 176.094 0.401 0.000 1.024 149 V CA -0.557 61.966 62.300 0.371 0.000 0.861 149 V CB 1.434 33.394 31.823 0.228 0.000 0.985 149 V HN 0.470 nan 8.190 nan 0.000 0.436 150 G N 4.393 113.504 108.800 0.519 0.000 2.341 150 G HA2 0.624 4.580 3.960 -0.007 0.000 0.299 150 G HA3 0.624 4.580 3.960 -0.007 0.000 0.299 150 G C -1.612 173.261 174.900 -0.046 0.000 1.274 150 G CA -0.466 44.855 45.100 0.367 0.000 0.853 150 G HN 0.796 nan 8.290 nan 0.000 0.493 151 K N -0.548 119.631 120.400 -0.367 0.000 2.578 151 K HA 0.466 4.782 4.320 -0.007 0.000 0.269 151 K C -1.149 175.187 176.600 -0.440 0.000 0.941 151 K CA -0.795 55.097 56.287 -0.659 0.000 0.847 151 K CB 1.889 34.198 32.500 -0.318 0.000 1.397 151 K HN 0.823 nan 8.250 nan 0.000 0.422 152 N N 0.995 119.469 118.700 -0.376 0.000 2.467 152 N HA 0.013 4.749 4.740 -0.007 0.000 0.262 152 N C 0.122 175.633 175.510 0.001 0.000 1.234 152 N CA 0.172 53.219 53.050 -0.004 0.000 0.952 152 N CB 0.693 39.257 38.487 0.127 0.000 1.158 152 N HN 0.527 nan 8.380 nan 0.000 0.463 153 D N 0.126 120.557 120.400 0.053 0.000 2.149 153 D HA -0.153 4.483 4.640 -0.007 0.000 0.198 153 D C 0.385 176.710 176.300 0.042 0.000 0.990 153 D CA 1.295 55.322 54.000 0.044 0.000 0.839 153 D CB -0.214 40.616 40.800 0.050 0.000 0.948 153 D HN 0.662 nan 8.370 nan 0.000 0.460 154 D N 0.536 120.963 120.400 0.047 0.000 2.371 154 D HA -0.044 4.592 4.640 -0.007 0.000 0.221 154 D C 0.568 176.956 176.300 0.147 0.000 0.986 154 D CA 0.037 54.078 54.000 0.067 0.000 0.899 154 D CB 0.042 40.874 40.800 0.053 0.000 0.902 154 D HN 0.046 nan 8.370 nan 0.000 0.530 155 V N 3.017 122.980 119.914 0.083 0.000 2.441 155 V HA -0.057 4.059 4.120 -0.007 0.000 0.279 155 V C -0.028 176.145 176.094 0.130 0.000 0.990 155 V CA 0.220 62.556 62.300 0.061 0.000 1.116 155 V CB -1.381 30.394 31.823 -0.081 0.000 0.977 155 V HN 0.022 nan 8.190 nan 0.000 0.470 156 F N 5.307 125.243 119.950 -0.023 0.000 2.508 156 F HA 0.815 5.338 4.527 -0.006 0.000 0.325 156 F C -1.033 174.785 175.800 0.030 0.000 1.090 156 F CA -2.160 55.843 58.000 0.004 0.000 0.945 156 F CB 1.524 40.527 39.000 0.005 0.000 1.156 156 F HN 0.242 nan 8.300 nan 0.000 0.463 157 L N 4.008 125.151 121.223 -0.133 0.000 2.353 157 L HA 0.450 4.786 4.340 -0.007 0.000 0.270 157 L C -0.174 176.739 176.870 0.073 0.000 1.003 157 L CA -0.053 54.674 54.840 -0.188 0.000 0.862 157 L CB 0.993 42.976 42.059 -0.126 0.000 1.221 157 L HN 0.864 nan 8.230 nan 0.000 0.430 158 T N 4.514 119.090 114.554 0.036 0.000 2.718 158 T HA 0.267 4.613 4.350 -0.007 0.000 0.265 158 T C 1.235 176.101 174.700 0.278 0.000 1.014 158 T CA 1.548 63.779 62.100 0.218 0.000 1.172 158 T CB -0.258 68.725 68.868 0.192 0.000 1.007 158 T HN 1.203 nan 8.240 nan 0.000 0.500 159 G N 2.479 111.378 108.800 0.165 0.000 2.162 159 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.260 159 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.260 159 G C -0.229 174.522 174.900 -0.247 0.000 0.976 159 G CA -0.084 45.008 45.100 -0.012 0.000 0.655 159 G HN 0.698 nan 8.290 nan 0.000 0.533 160 W N -0.189 121.137 121.300 0.043 0.000 3.033 160 W HA 0.634 5.290 4.660 -0.006 0.000 0.336 160 W C -0.754 175.772 176.519 0.012 0.000 1.173 160 W CA -0.881 56.476 57.345 0.021 0.000 1.185 160 W CB 1.363 30.815 29.460 -0.014 0.000 1.425 160 W HN -0.082 nan 8.180 nan 0.000 0.536 161 D N 1.946 122.506 120.400 0.266 0.000 2.217 161 D HA 0.419 5.055 4.640 -0.007 0.000 0.243 161 D C -0.484 175.903 176.300 0.145 0.000 1.054 161 D CA -0.349 53.746 54.000 0.159 0.000 0.838 161 D CB 1.738 42.604 40.800 0.110 0.000 1.162 161 D HN 0.172 nan 8.370 nan 0.000 0.472 162 I N 2.577 123.199 120.570 0.088 0.000 2.301 162 I HA 0.052 4.218 4.170 -0.007 0.000 0.292 162 I C 1.319 177.462 176.117 0.043 0.000 1.046 162 I CA -0.248 61.075 61.300 0.039 0.000 1.282 162 I CB 1.235 39.234 38.000 -0.001 0.000 1.409 162 I HN 0.251 nan 8.210 nan 0.000 0.484 163 E N 3.431 123.657 120.200 0.042 0.000 2.033 163 E HA -0.018 4.328 4.350 -0.007 0.000 0.189 163 E C 0.123 176.750 176.600 0.045 0.000 0.979 163 E CA 0.824 57.251 56.400 0.045 0.000 0.802 163 E CB 0.332 30.058 29.700 0.044 0.000 0.763 163 E HN 0.751 nan 8.360 nan 0.000 0.449 164 S N -1.540 114.190 115.700 0.050 0.000 2.578 164 S HA 0.463 4.929 4.470 -0.007 0.000 0.272 164 S C -1.602 173.090 174.600 0.153 0.000 1.145 164 S CA -1.002 57.246 58.200 0.080 0.000 0.835 164 S CB 0.725 63.954 63.200 0.048 0.000 1.104 164 S HN 0.037 nan 8.310 nan 0.000 0.458 165 F N 2.577 122.518 119.950 -0.015 0.000 2.500 165 F HA 0.716 5.239 4.527 -0.007 0.000 0.349 165 F C -0.144 175.679 175.800 0.038 0.000 1.127 165 F CA 0.227 58.228 58.000 0.002 0.000 0.998 165 F CB 1.582 40.584 39.000 0.003 0.000 1.237 165 F HN 1.082 nan 8.300 nan 0.000 0.439 166 T N 2.426 116.770 114.554 -0.349 0.000 2.883 166 T HA 0.930 5.276 4.350 -0.007 0.000 0.296 166 T C -1.096 173.334 174.700 -0.450 0.000 1.117 166 T CA -0.760 61.145 62.100 -0.326 0.000 1.006 166 T CB 1.677 70.454 68.868 -0.151 0.000 1.191 166 T HN 0.847 nan 8.240 nan 0.000 0.508 167 A N 1.206 123.767 122.820 -0.431 0.000 2.355 167 A HA 0.741 5.057 4.320 -0.007 0.000 0.324 167 A C -0.285 177.103 177.584 -0.325 0.000 1.117 167 A CA -0.857 50.830 52.037 -0.584 0.000 0.785 167 A CB 1.474 19.853 19.000 -1.034 0.000 1.254 167 A HN 0.940 nan 8.150 nan 0.000 0.453 168 V N 3.717 123.481 119.914 -0.251 0.000 2.405 168 V HA 0.096 4.212 4.120 -0.007 0.000 0.264 168 V C 1.749 177.767 176.094 -0.127 0.000 1.048 168 V CA 0.492 62.718 62.300 -0.123 0.000 0.966 168 V CB 0.616 32.414 31.823 -0.042 0.000 1.015 168 V HN 1.013 nan 8.190 nan 0.000 0.477 169 V N 2.607 122.462 119.914 -0.098 0.000 2.469 169 V HA -0.080 4.036 4.120 -0.007 0.000 0.251 169 V C 1.201 177.275 176.094 -0.034 0.000 1.064 169 V CA 1.259 63.517 62.300 -0.071 0.000 1.066 169 V CB -0.452 31.343 31.823 -0.046 0.000 0.667 169 V HN 0.658 nan 8.190 nan 0.000 0.461 170 K N 2.930 123.319 120.400 -0.018 0.000 2.267 170 K HA 0.416 4.732 4.320 -0.007 0.000 0.282 170 K C -2.361 174.251 176.600 0.020 0.000 1.078 170 K CA -2.404 53.885 56.287 0.004 0.000 0.903 170 K CB 0.685 33.189 32.500 0.007 0.000 1.111 170 K HN 0.365 nan 8.250 nan 0.000 0.475 171 P HA 0.065 nan 4.420 nan 0.000 0.270 171 P C -1.166 176.179 177.300 0.075 0.000 1.223 171 P CA -0.466 62.670 63.100 0.060 0.000 0.785 171 P CB 0.922 32.654 31.700 0.054 0.000 0.923 172 A N 2.441 125.329 122.820 0.113 0.000 2.252 172 A HA 0.401 4.717 4.320 -0.007 0.000 0.309 172 A C -0.147 177.583 177.584 0.243 0.000 1.285 172 A CA -0.508 51.614 52.037 0.141 0.000 0.900 172 A CB -0.313 18.749 19.000 0.103 0.000 1.157 172 A HN 0.452 nan 8.150 nan 0.000 0.536 173 N N 1.820 120.637 118.700 0.195 0.000 2.400 173 N HA 0.782 5.518 4.740 -0.007 0.000 0.288 173 N C -0.825 174.825 175.510 0.234 0.000 1.024 173 N CA -0.036 53.096 53.050 0.136 0.000 0.894 173 N CB 1.380 39.888 38.487 0.034 0.000 1.173 173 N HN 0.628 nan 8.380 nan 0.000 0.487 174 F N -1.219 118.718 119.950 -0.023 0.000 2.741 174 F HA 0.813 5.336 4.527 -0.005 0.000 0.313 174 F C -1.129 174.657 175.800 -0.024 0.000 1.153 174 F CA -1.568 56.417 58.000 -0.025 0.000 0.931 174 F CB 0.741 39.722 39.000 -0.032 0.000 1.335 174 F HN 0.344 nan 8.300 nan 0.000 0.460 175 A N 1.714 124.579 122.820 0.076 0.000 2.301 175 A HA 0.780 5.096 4.320 -0.007 0.000 0.312 175 A C -1.640 175.980 177.584 0.060 0.000 1.182 175 A CA -0.618 51.406 52.037 -0.021 0.000 0.826 175 A CB 1.266 20.276 19.000 0.017 0.000 1.134 175 A HN 1.129 nan 8.150 nan 0.000 0.501 176 L N 1.428 122.632 121.223 -0.032 0.000 2.491 176 L HA 0.436 4.772 4.340 -0.007 0.000 0.267 176 L C -0.060 176.809 176.870 -0.002 0.000 0.971 176 L CA 0.165 55.028 54.840 0.038 0.000 0.857 176 L CB 0.529 42.622 42.059 0.058 0.000 1.226 176 L HN 0.957 nan 8.230 nan 0.000 0.408 177 E N 3.707 123.915 120.200 0.013 0.000 2.252 177 E HA -0.256 4.090 4.350 -0.007 0.000 0.218 177 E C -0.417 176.175 176.600 -0.014 0.000 1.253 177 E CA 0.907 57.307 56.400 -0.000 0.000 0.705 177 E CB -0.753 28.946 29.700 -0.002 0.000 1.172 177 E HN 0.891 nan 8.360 nan 0.000 0.369 178 D N -0.789 119.603 120.400 -0.013 0.000 2.870 178 D HA -0.202 4.434 4.640 -0.007 0.000 0.228 178 D C -0.215 176.064 176.300 -0.035 0.000 1.147 178 D CA 1.210 55.198 54.000 -0.021 0.000 0.757 178 D CB -0.087 40.704 40.800 -0.015 0.000 1.091 178 D HN 0.283 nan 8.370 nan 0.000 0.429 179 R N -0.390 120.078 120.500 -0.054 0.000 2.707 179 R HA 0.461 4.797 4.340 -0.007 0.000 0.272 179 R C -0.518 175.711 176.300 -0.118 0.000 1.011 179 R CA -0.833 55.223 56.100 -0.074 0.000 0.893 179 R CB 1.446 31.703 30.300 -0.071 0.000 1.233 179 R HN 0.030 nan 8.270 nan 0.000 0.464 180 L N 1.174 122.321 121.223 -0.127 0.000 2.371 180 L HA 0.302 4.638 4.340 -0.007 0.000 0.272 180 L C -0.232 176.481 176.870 -0.262 0.000 1.124 180 L CA 0.290 55.020 54.840 -0.183 0.000 0.816 180 L CB 0.766 42.749 42.059 -0.126 0.000 1.129 180 L HN 0.557 nan 8.230 nan 0.000 0.448 181 E N 1.937 121.858 120.200 -0.465 0.000 2.234 181 E HA 0.377 4.723 4.350 -0.007 0.000 0.266 181 E C -1.534 174.768 176.600 -0.496 0.000 0.877 181 E CA -0.354 55.723 56.400 -0.538 0.000 0.758 181 E CB 1.775 31.010 29.700 -0.775 0.000 1.170 181 E HN 0.451 nan 8.360 nan 0.000 0.415 182 S N 3.878 119.440 115.700 -0.229 0.000 2.474 182 S HA 0.406 4.872 4.470 -0.007 0.000 0.321 182 S C -1.118 173.485 174.600 0.005 0.000 1.080 182 S CA -0.732 57.418 58.200 -0.084 0.000 1.106 182 S CB 0.281 63.450 63.200 -0.051 0.000 0.984 182 S HN 0.455 nan 8.310 nan 0.000 0.464 183 K N 5.449 125.918 120.400 0.115 0.000 2.345 183 K HA 0.611 4.927 4.320 -0.007 0.000 0.255 183 K C -1.476 175.233 176.600 0.182 0.000 0.934 183 K CA -0.739 55.652 56.287 0.173 0.000 0.801 183 K CB 0.976 33.637 32.500 0.269 0.000 1.137 183 K HN 0.571 nan 8.250 nan 0.000 0.424 184 L N 2.488 123.845 121.223 0.223 0.000 2.334 184 L HA 0.356 4.692 4.340 -0.007 0.000 0.273 184 L C -0.878 176.200 176.870 0.346 0.000 1.013 184 L CA -0.949 54.022 54.840 0.219 0.000 0.816 184 L CB 1.918 44.103 42.059 0.212 0.000 1.278 184 L HN 0.760 nan 8.230 nan 0.000 0.431 185 D N 1.845 122.376 120.400 0.217 0.000 2.460 185 D HA 0.219 4.855 4.640 -0.007 0.000 0.232 185 D C -1.130 175.173 176.300 0.006 0.000 1.079 185 D CA -0.206 53.929 54.000 0.225 0.000 0.864 185 D CB 0.402 41.390 40.800 0.313 0.000 1.048 185 D HN 0.128 nan 8.370 nan 0.000 0.523 186 Y N 1.871 122.167 120.300 -0.007 0.000 2.316 186 Y HA 0.285 4.831 4.550 -0.007 0.000 0.331 186 Y C 0.770 176.612 175.900 -0.096 0.000 1.083 186 Y CA -0.251 57.792 58.100 -0.095 0.000 1.206 186 Y CB 1.127 39.595 38.460 0.014 0.000 1.195 186 Y HN 0.137 nan 8.280 nan 0.000 0.497 187 Q N 3.863 123.608 119.800 -0.091 0.000 2.340 187 Q HA 0.477 4.813 4.340 -0.007 0.000 0.268 187 Q C -1.637 174.389 176.000 0.044 0.000 1.031 187 Q CA -1.211 54.518 55.803 -0.124 0.000 0.804 187 Q CB 2.841 31.463 28.738 -0.194 0.000 1.286 187 Q HN 0.483 nan 8.270 nan 0.000 0.448 188 L N 2.404 123.641 121.223 0.024 0.000 2.316 188 L HA 0.440 4.776 4.340 -0.007 0.000 0.280 188 L C -1.043 175.752 176.870 -0.124 0.000 1.006 188 L CA -0.214 54.666 54.840 0.067 0.000 0.836 188 L CB 1.284 43.300 42.059 -0.073 0.000 1.221 188 L HN 0.507 nan 8.230 nan 0.000 0.418 189 R N 6.072 126.536 120.500 -0.060 0.000 2.229 189 R HA 0.709 5.045 4.340 -0.007 0.000 0.328 189 R C -0.667 175.604 176.300 -0.048 0.000 1.009 189 R CA -0.315 55.744 56.100 -0.068 0.000 0.864 189 R CB 0.827 31.112 30.300 -0.026 0.000 1.085 189 R HN 0.802 nan 8.270 nan 0.000 0.453 190 I N -0.830 119.709 120.570 -0.052 0.000 3.042 190 I HA 0.675 4.841 4.170 -0.007 0.000 0.310 190 I C -0.771 175.472 176.117 0.209 0.000 1.117 190 I CA -0.890 60.436 61.300 0.042 0.000 1.003 190 I CB 2.598 40.538 38.000 -0.100 0.000 1.228 190 I HN 0.524 nan 8.210 nan 0.000 0.443 191 S N 2.520 118.422 115.700 0.337 0.000 2.547 191 S HA 0.529 4.995 4.470 -0.007 0.000 0.281 191 S C -0.664 174.109 174.600 0.288 0.000 1.118 191 S CA -0.938 57.471 58.200 0.349 0.000 0.947 191 S CB 1.951 65.274 63.200 0.206 0.000 1.053 191 S HN 0.943 nan 8.310 nan 0.000 0.482 192 R N 1.565 122.055 120.500 -0.017 0.000 2.537 192 R HA 0.139 4.475 4.340 -0.007 0.000 0.280 192 R C -0.378 175.767 176.300 -0.259 0.000 1.058 192 R CA -0.036 55.684 56.100 -0.633 0.000 1.057 192 R CB 0.338 30.090 30.300 -0.914 0.000 0.973 192 R HN 0.765 nan 8.270 nan 0.000 0.438 193 Q N 4.657 124.276 119.800 -0.302 0.000 2.389 193 Q HA 0.040 4.376 4.340 -0.007 0.000 0.244 193 Q C -0.279 175.622 176.000 -0.165 0.000 1.056 193 Q CA -0.198 55.477 55.803 -0.214 0.000 0.908 193 Q CB 0.432 29.077 28.738 -0.154 0.000 1.273 193 Q HN 0.719 nan 8.270 nan 0.000 0.471 194 Y N 0.029 120.297 120.300 -0.054 0.000 2.544 194 Y HA -0.028 4.518 4.550 -0.007 0.000 0.286 194 Y C 1.418 177.393 175.900 0.125 0.000 1.141 194 Y CA -0.398 57.629 58.100 -0.122 0.000 1.299 194 Y CB -0.303 37.923 38.460 -0.390 0.000 1.030 194 Y HN 0.570 nan 8.280 nan 0.000 0.543 195 F N 2.844 122.579 119.950 -0.357 0.000 2.039 195 F HA -0.403 4.120 4.527 -0.007 0.000 0.296 195 F C 2.717 178.509 175.800 -0.012 0.000 1.119 195 F CA 2.879 60.780 58.000 -0.166 0.000 1.211 195 F CB -0.889 37.977 39.000 -0.223 0.000 0.956 195 F HN 0.231 nan 8.300 nan 0.000 0.496 196 S N -1.054 114.812 115.700 0.277 0.000 2.419 196 S HA -0.268 4.198 4.470 -0.007 0.000 0.233 196 S C 1.915 176.426 174.600 -0.147 0.000 1.016 196 S CA 1.242 59.484 58.200 0.070 0.000 0.974 196 S CB -1.568 61.641 63.200 0.015 0.000 0.786 196 S HN 0.578 nan 8.310 nan 0.000 0.492 197 Y N 1.737 121.977 120.300 -0.099 0.000 2.315 197 Y HA -0.030 4.516 4.550 -0.007 0.000 0.288 197 Y C 2.158 177.972 175.900 -0.143 0.000 1.154 197 Y CA 1.010 59.031 58.100 -0.132 0.000 1.229 197 Y CB -0.643 37.684 38.460 -0.223 0.000 0.980 197 Y HN 0.284 nan 8.280 nan 0.000 0.540 198 I N 0.541 121.087 120.570 -0.041 0.000 2.110 198 I HA -0.219 3.947 4.170 -0.007 0.000 0.236 198 I C -0.389 175.624 176.117 -0.173 0.000 1.068 198 I CA 1.157 62.388 61.300 -0.115 0.000 1.333 198 I CB -1.454 36.442 38.000 -0.174 0.000 1.054 198 I HN 0.096 nan 8.210 nan 0.000 0.402 199 P HA -0.051 nan 4.420 nan 0.000 0.224 199 P C 0.852 178.095 177.300 -0.095 0.000 1.157 199 P CA 1.368 64.389 63.100 -0.132 0.000 0.799 199 P CB -0.128 31.516 31.700 -0.094 0.000 0.809 200 N N -0.679 117.964 118.700 -0.096 0.000 2.376 200 N HA 0.077 4.813 4.740 -0.007 0.000 0.177 200 N C 1.744 177.222 175.510 -0.053 0.000 1.024 200 N CA 0.887 53.905 53.050 -0.053 0.000 0.893 200 N CB 0.320 38.757 38.487 -0.083 0.000 0.980 200 N HN 0.277 nan 8.380 nan 0.000 0.439 201 I N -0.703 119.782 120.570 -0.142 0.000 3.814 201 I HA 0.107 4.273 4.170 -0.007 0.000 0.264 201 I C 1.664 177.550 176.117 -0.384 0.000 1.145 201 I CA -0.069 61.083 61.300 -0.246 0.000 1.375 201 I CB 0.400 38.383 38.000 -0.028 0.000 1.638 201 I HN -0.182 nan 8.210 nan 0.000 0.432 202 I N 1.387 121.824 120.570 -0.222 0.000 2.099 202 I HA -0.322 3.844 4.170 -0.007 0.000 0.239 202 I C 2.433 178.328 176.117 -0.370 0.000 1.066 202 I CA 1.869 63.033 61.300 -0.228 0.000 1.324 202 I CB -0.363 37.578 38.000 -0.097 0.000 1.037 202 I HN 0.202 nan 8.210 nan 0.000 0.401 203 L N 0.199 121.175 121.223 -0.411 0.000 2.017 203 L HA -0.141 4.194 4.340 -0.007 0.000 0.208 203 L C -0.177 176.174 176.870 -0.865 0.000 1.073 203 L CA 1.654 56.082 54.840 -0.688 0.000 0.745 203 L CB -2.028 39.639 42.059 -0.653 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 1.841 178.873 177.300 -0.446 0.000 1.153 204 P CA 1.668 64.564 63.100 -0.339 0.000 0.858 204 P CB -0.037 31.473 31.700 -0.316 0.000 0.789 205 M N -1.434 117.750 119.600 -0.693 0.000 2.159 205 M HA -0.146 4.330 4.480 -0.007 0.000 0.263 205 M C 1.775 177.814 176.300 -0.435 0.000 1.063 205 M CA 1.791 56.791 55.300 -0.501 0.000 1.110 205 M CB -0.515 31.823 32.600 -0.436 0.000 1.374 205 M HN -0.132 nan 8.290 nan 0.000 0.411 206 L N -0.638 120.224 121.223 -0.601 0.000 2.044 206 L HA -0.168 4.168 4.340 -0.007 0.000 0.205 206 L C 2.350 178.591 176.870 -1.048 0.000 1.075 206 L CA 0.910 55.190 54.840 -0.934 0.000 0.747 206 L CB -0.822 40.701 42.059 -0.892 0.000 0.903 206 L HN 0.229 nan 8.230 nan 0.000 0.435 207 F N 0.987 120.580 119.950 -0.594 0.000 2.065 207 F HA -0.275 4.248 4.527 -0.007 0.000 0.298 207 F C 2.527 178.134 175.800 -0.322 0.000 1.112 207 F CA 1.691 59.476 58.000 -0.357 0.000 1.212 207 F CB -1.175 37.726 39.000 -0.166 0.000 0.975 207 F HN 0.078 nan 8.300 nan 0.000 0.476 208 I N -1.831 118.711 120.570 -0.047 0.000 2.286 208 I HA -0.212 3.954 4.170 -0.007 0.000 0.248 208 I C 2.331 178.340 176.117 -0.181 0.000 1.115 208 I CA 1.325 62.601 61.300 -0.040 0.000 1.392 208 I CB -1.023 37.024 38.000 0.078 0.000 1.065 208 I HN 0.128 nan 8.210 nan 0.000 0.418 209 L N 0.744 121.713 121.223 -0.424 0.000 2.017 209 L HA -0.151 4.185 4.340 -0.007 0.000 0.208 209 L C 2.314 178.602 176.870 -0.970 0.000 1.073 209 L CA 1.987 56.360 54.840 -0.778 0.000 0.745 209 L CB -0.841 40.576 42.059 -1.069 0.000 0.894 209 L HN 0.142 nan 8.230 nan 0.000 0.432 210 F N -0.010 119.455 119.950 -0.809 0.000 2.134 210 F HA -0.170 4.353 4.527 -0.007 0.000 0.299 210 F C 2.528 178.125 175.800 -0.338 0.000 1.097 210 F CA 1.008 58.621 58.000 -0.645 0.000 1.264 210 F CB -1.228 37.613 39.000 -0.266 0.000 1.001 210 F HN 0.072 nan 8.300 nan 0.000 0.479 211 I N 0.105 120.640 120.570 -0.057 0.000 2.194 211 I HA -0.378 3.788 4.170 -0.007 0.000 0.246 211 I C 2.665 178.738 176.117 -0.074 0.000 1.093 211 I CA 1.821 63.095 61.300 -0.043 0.000 1.355 211 I CB -0.702 37.276 38.000 -0.036 0.000 1.046 211 I HN 0.229 nan 8.210 nan 0.000 0.413 212 S N 0.480 116.080 115.700 -0.166 0.000 2.383 212 S HA -0.216 4.250 4.470 -0.007 0.000 0.229 212 S C 1.701 176.214 174.600 -0.145 0.000 1.030 212 S CA 0.946 59.056 58.200 -0.150 0.000 1.002 212 S CB -0.613 62.474 63.200 -0.189 0.000 0.829 212 S HN 0.488 nan 8.310 nan 0.000 0.467 213 W N 2.925 124.090 121.300 -0.225 0.000 2.611 213 W HA 0.125 4.781 4.660 -0.007 0.000 0.251 213 W C 2.697 179.144 176.519 -0.120 0.000 1.265 213 W CA 0.877 58.022 57.345 -0.334 0.000 1.295 213 W CB -1.822 27.716 29.460 0.131 0.000 1.129 213 W HN 0.658 nan 8.180 nan 0.000 0.630 214 T N -2.340 112.318 114.554 0.173 0.000 2.977 214 T HA -0.010 4.336 4.350 -0.007 0.000 0.271 214 T C 1.974 176.770 174.700 0.160 0.000 1.105 214 T CA 1.255 63.495 62.100 0.234 0.000 1.116 214 T CB -0.344 68.571 68.868 0.077 0.000 0.878 214 T HN 0.013 nan 8.240 nan 0.000 0.509 215 A N 1.067 123.818 122.820 -0.115 0.000 2.076 215 A HA 0.105 4.421 4.320 -0.007 0.000 0.220 215 A C 1.675 179.191 177.584 -0.114 0.000 1.160 215 A CA 0.957 52.894 52.037 -0.167 0.000 0.653 215 A CB -1.083 17.733 19.000 -0.306 0.000 0.801 215 A HN 0.564 nan 8.150 nan 0.000 0.455 216 F N -2.294 117.686 119.950 0.050 0.000 2.771 216 F HA -0.010 4.513 4.527 -0.007 0.000 0.299 216 F C 1.328 176.936 175.800 -0.319 0.000 1.177 216 F CA -0.274 57.585 58.000 -0.235 0.000 1.450 216 F CB -0.322 38.359 39.000 -0.531 0.000 1.114 216 F HN 0.453 nan 8.300 nan 0.000 0.587 217 W N -0.067 121.300 121.300 0.111 0.000 2.771 217 W HA 0.353 5.009 4.660 -0.007 0.000 0.412 217 W C 0.379 176.927 176.519 0.048 0.000 0.965 217 W CA -0.143 57.248 57.345 0.077 0.000 2.045 217 W CB 0.365 29.863 29.460 0.062 0.000 1.176 217 W HN -0.176 nan 8.180 nan 0.000 0.634 218 S N 0.019 115.833 115.700 0.190 0.000 2.538 218 S HA 0.354 4.820 4.470 -0.007 0.000 0.288 218 S C 0.705 175.366 174.600 0.101 0.000 1.108 218 S CA -0.225 58.054 58.200 0.131 0.000 0.971 218 S CB 1.533 64.794 63.200 0.102 0.000 1.041 218 S HN 0.080 nan 8.310 nan 0.000 0.483 219 T N 0.481 115.090 114.554 0.093 0.000 3.122 219 T HA 0.233 4.579 4.350 -0.007 0.000 0.250 219 T C 0.649 175.419 174.700 0.117 0.000 1.067 219 T CA -0.144 62.011 62.100 0.092 0.000 0.966 219 T CB -0.002 68.907 68.868 0.069 0.000 1.002 219 T HN 0.470 nan 8.240 nan 0.000 0.542 220 S N 1.184 116.950 115.700 0.110 0.000 2.409 220 S HA 0.251 4.717 4.470 -0.007 0.000 0.308 220 S C 0.721 175.410 174.600 0.149 0.000 1.080 220 S CA -0.862 57.408 58.200 0.116 0.000 1.081 220 S CB -0.060 63.182 63.200 0.069 0.000 1.009 220 S HN 0.374 nan 8.310 nan 0.000 0.502 221 Y N 5.431 125.754 120.300 0.039 0.000 2.097 221 Y HA -0.183 4.363 4.550 -0.007 0.000 0.282 221 Y C 2.155 178.009 175.900 -0.077 0.000 1.152 221 Y CA 2.525 60.596 58.100 -0.048 0.000 1.136 221 Y CB -0.321 37.995 38.460 -0.240 0.000 0.975 221 Y HN 0.788 nan 8.280 nan 0.000 0.498 222 E N 0.467 120.599 120.200 -0.113 0.000 2.085 222 E HA -0.222 4.124 4.350 -0.007 0.000 0.194 222 E C 2.391 178.898 176.600 -0.155 0.000 0.994 222 E CA 1.325 57.597 56.400 -0.212 0.000 0.801 222 E CB -1.374 28.260 29.700 -0.109 0.000 0.743 222 E HN 0.503 nan 8.360 nan 0.000 0.453 223 A N 2.347 125.126 122.820 -0.068 0.000 1.858 223 A HA -0.230 4.086 4.320 -0.007 0.000 0.216 223 A C 2.061 179.607 177.584 -0.064 0.000 1.190 223 A CA 1.835 53.844 52.037 -0.047 0.000 0.617 223 A CB -0.645 18.352 19.000 -0.005 0.000 0.827 223 A HN 0.196 nan 8.150 nan 0.000 0.443 224 N N 0.244 118.915 118.700 -0.049 0.000 2.043 224 N HA -0.142 4.594 4.740 -0.007 0.000 0.193 224 N C 1.678 177.131 175.510 -0.096 0.000 1.037 224 N CA 1.594 54.615 53.050 -0.048 0.000 0.851 224 N CB -0.980 37.519 38.487 0.020 0.000 1.027 224 N HN 0.209 nan 8.380 nan 0.000 0.422 225 V N 1.222 121.015 119.914 -0.202 0.000 2.380 225 V HA -0.261 3.855 4.120 -0.007 0.000 0.251 225 V C 2.186 178.194 176.094 -0.144 0.000 1.063 225 V CA 1.940 64.097 62.300 -0.239 0.000 1.055 225 V CB -0.830 30.698 31.823 -0.492 0.000 0.657 225 V HN 0.408 nan 8.190 nan 0.000 0.455 226 T N -0.184 114.292 114.554 -0.130 0.000 2.737 226 T HA -0.095 4.251 4.350 -0.007 0.000 0.265 226 T C 1.859 176.525 174.700 -0.056 0.000 1.038 226 T CA 1.470 63.519 62.100 -0.084 0.000 1.144 226 T CB -0.250 68.575 68.868 -0.073 0.000 0.866 226 T HN 0.290 nan 8.240 nan 0.000 0.434 227 L N 0.766 121.958 121.223 -0.051 0.000 1.990 227 L HA -0.138 4.198 4.340 -0.007 0.000 0.213 227 L C 2.630 179.491 176.870 -0.014 0.000 1.072 227 L CA 1.214 56.033 54.840 -0.035 0.000 0.755 227 L CB -0.589 41.444 42.059 -0.043 0.000 0.889 227 L HN 0.161 nan 8.230 nan 0.000 0.432 228 V N -1.414 118.493 119.914 -0.012 0.000 2.379 228 V HA -0.192 3.924 4.120 -0.007 0.000 0.245 228 V C 2.261 178.392 176.094 0.062 0.000 1.044 228 V CA 1.248 63.583 62.300 0.058 0.000 1.036 228 V CB -0.074 31.779 31.823 0.051 0.000 0.664 228 V HN 0.192 nan 8.190 nan 0.000 0.453 229 V N -0.488 119.423 119.914 -0.005 0.000 2.379 229 V HA -0.182 3.934 4.120 -0.007 0.000 0.245 229 V C 2.577 178.625 176.094 -0.078 0.000 1.044 229 V CA 2.042 64.320 62.300 -0.037 0.000 1.036 229 V CB -0.393 31.404 31.823 -0.042 0.000 0.664 229 V HN 0.507 nan 8.190 nan 0.000 0.453 230 S N 0.666 116.329 115.700 -0.060 0.000 2.351 230 S HA -0.239 4.227 4.470 -0.007 0.000 0.220 230 S C 2.260 176.804 174.600 -0.092 0.000 1.035 230 S CA 2.283 60.443 58.200 -0.067 0.000 1.031 230 S CB -0.558 62.620 63.200 -0.037 0.000 0.928 230 S HN 0.863 nan 8.310 nan 0.000 0.433 231 T N 1.425 115.951 114.554 -0.047 0.000 2.759 231 T HA -0.105 4.241 4.350 -0.007 0.000 0.269 231 T C 1.771 176.327 174.700 -0.241 0.000 1.042 231 T CA 1.338 63.419 62.100 -0.031 0.000 1.140 231 T CB -0.683 68.251 68.868 0.111 0.000 0.864 231 T HN 0.231 nan 8.240 nan 0.000 0.455 232 L N 0.855 121.823 121.223 -0.426 0.000 2.079 232 L HA 0.103 4.439 4.340 -0.007 0.000 0.210 232 L C 2.296 178.864 176.870 -0.503 0.000 1.081 232 L CA 1.329 55.666 54.840 -0.838 0.000 0.752 232 L CB -0.730 41.023 42.059 -0.511 0.000 0.896 232 L HN 0.328 nan 8.230 nan 0.000 0.433 233 I N -0.486 119.853 120.570 -0.385 0.000 2.202 233 I HA -0.262 3.904 4.170 -0.007 0.000 0.242 233 I C 2.572 178.215 176.117 -0.790 0.000 1.091 233 I CA 1.163 62.148 61.300 -0.524 0.000 1.368 233 I CB -0.528 37.227 38.000 -0.409 0.000 1.058 233 I HN 0.368 nan 8.210 nan 0.000 0.410 234 A N -0.166 122.380 122.820 -0.456 0.000 1.978 234 A HA -0.320 3.996 4.320 -0.007 0.000 0.220 234 A C 2.132 179.630 177.584 -0.144 0.000 1.170 234 A CA 2.135 54.017 52.037 -0.258 0.000 0.636 234 A CB -0.955 18.051 19.000 0.010 0.000 0.810 234 A HN 0.540 nan 8.150 nan 0.000 0.448 235 H N -0.241 118.667 119.070 -0.269 0.000 2.357 235 H HA -0.008 4.544 4.556 -0.007 0.000 0.301 235 H C 1.709 176.924 175.328 -0.188 0.000 1.082 235 H CA 1.883 57.819 56.048 -0.187 0.000 1.342 235 H CB -0.279 29.204 29.762 -0.464 0.000 1.389 235 H HN 0.416 nan 8.280 nan 0.000 0.511 236 I N -0.281 120.093 120.570 -0.327 0.000 2.194 236 I HA -0.318 3.848 4.170 -0.007 0.000 0.246 236 I C 1.697 177.739 176.117 -0.126 0.000 1.093 236 I CA 1.020 62.193 61.300 -0.212 0.000 1.355 236 I CB -0.336 37.541 38.000 -0.205 0.000 1.046 236 I HN 0.212 nan 8.210 nan 0.000 0.413 237 F N 0.266 120.129 119.950 -0.145 0.000 2.095 237 F HA -0.219 4.304 4.527 -0.007 0.000 0.298 237 F C 2.288 177.939 175.800 -0.249 0.000 1.104 237 F CA 1.296 59.161 58.000 -0.225 0.000 1.232 237 F CB -1.499 37.300 39.000 -0.336 0.000 0.987 237 F HN -0.024 nan 8.300 nan 0.000 0.475 238 F N 0.409 120.381 119.950 0.037 0.000 2.134 238 F HA -0.204 4.318 4.527 -0.007 0.000 0.299 238 F C 2.437 178.192 175.800 -0.075 0.000 1.097 238 F CA 1.447 59.427 58.000 -0.034 0.000 1.264 238 F CB -1.222 37.731 39.000 -0.077 0.000 1.001 238 F HN -0.008 nan 8.300 nan 0.000 0.479 239 N N 1.236 119.926 118.700 -0.016 0.000 2.036 239 N HA -0.220 4.516 4.740 -0.007 0.000 0.195 239 N C 1.884 177.433 175.510 0.064 0.000 1.037 239 N CA 1.839 54.887 53.050 -0.003 0.000 0.855 239 N CB -0.572 37.914 38.487 -0.002 0.000 1.033 239 N HN 0.303 nan 8.380 nan 0.000 0.423 240 I N 0.162 120.776 120.570 0.072 0.000 2.163 240 I HA -0.282 3.884 4.170 -0.007 0.000 0.243 240 I C 2.269 178.418 176.117 0.053 0.000 1.085 240 I CA 0.719 62.060 61.300 0.068 0.000 1.347 240 I CB -0.318 37.737 38.000 0.092 0.000 1.044 240 I HN 0.198 nan 8.210 nan 0.000 0.408 241 L N 0.485 121.744 121.223 0.061 0.000 1.970 241 L HA -0.204 4.132 4.340 -0.007 0.000 0.212 241 L C 2.469 179.392 176.870 0.089 0.000 1.071 241 L CA 1.881 56.758 54.840 0.062 0.000 0.751 241 L CB -0.693 41.413 42.059 0.078 0.000 0.889 241 L HN -0.009 nan 8.230 nan 0.000 0.432 242 V N 0.885 120.876 119.914 0.127 0.000 2.252 242 V HA -0.354 3.762 4.120 -0.007 0.000 0.249 242 V C 2.668 178.795 176.094 0.055 0.000 1.056 242 V CA 2.233 64.615 62.300 0.137 0.000 1.022 242 V CB -1.014 30.902 31.823 0.155 0.000 0.641 242 V HN 0.792 nan 8.190 nan 0.000 0.445 243 E N 0.807 121.023 120.200 0.025 0.000 2.338 243 E HA -0.229 4.116 4.350 -0.007 0.000 0.197 243 E C 1.936 178.509 176.600 -0.046 0.000 1.007 243 E CA 1.591 57.972 56.400 -0.031 0.000 0.849 243 E CB -0.465 29.222 29.700 -0.021 0.000 0.774 243 E HN 0.740 nan 8.360 nan 0.000 0.506 244 T N -1.507 113.039 114.554 -0.012 0.000 3.023 244 T HA 0.001 4.347 4.350 -0.007 0.000 0.266 244 T C 1.565 176.255 174.700 -0.017 0.000 1.093 244 T CA 0.722 62.813 62.100 -0.016 0.000 1.129 244 T CB -0.130 68.737 68.868 -0.001 0.000 0.899 244 T HN 0.041 nan 8.240 nan 0.000 0.491 245 N N 0.559 119.257 118.700 -0.003 0.000 2.412 245 N HA 0.286 5.022 4.740 -0.007 0.000 0.184 245 N C 0.094 175.553 175.510 -0.085 0.000 1.101 245 N CA 0.183 53.245 53.050 0.019 0.000 0.881 245 N CB 0.126 38.688 38.487 0.125 0.000 0.969 245 N HN 0.484 nan 8.380 nan 0.000 0.459 246 L N 1.117 122.208 121.223 -0.220 0.000 2.319 246 L HA 0.505 4.841 4.340 -0.007 0.000 0.267 246 L C -2.158 174.481 176.870 -0.384 0.000 1.011 246 L CA -1.844 52.716 54.840 -0.467 0.000 0.818 246 L CB 2.307 44.002 42.059 -0.606 0.000 1.316 246 L HN -0.146 nan 8.230 nan 0.000 0.432 247 P HA 0.201 nan 4.420 nan 0.000 0.279 247 P C -1.453 175.656 177.300 -0.318 0.000 1.276 247 P CA -0.710 62.202 63.100 -0.313 0.000 0.801 247 P CB 0.797 32.342 31.700 -0.257 0.000 1.127 248 K N 0.408 120.684 120.400 -0.207 0.000 2.284 248 K HA 0.315 4.631 4.320 -0.007 0.000 0.287 248 K C 0.404 176.873 176.600 -0.219 0.000 1.081 248 K CA -0.198 55.972 56.287 -0.195 0.000 0.910 248 K CB 0.213 32.637 32.500 -0.128 0.000 1.088 248 K HN 0.487 nan 8.250 nan 0.000 0.478 249 T N -0.342 114.017 114.554 -0.325 0.000 2.928 249 T HA 0.366 4.712 4.350 -0.007 0.000 0.284 249 T C -1.769 172.697 174.700 -0.390 0.000 1.008 249 T CA -1.798 60.013 62.100 -0.482 0.000 1.057 249 T CB 1.370 69.602 68.868 -1.059 0.000 1.018 249 T HN 0.298 nan 8.240 nan 0.000 0.493 250 P HA 0.226 nan 4.420 nan 0.000 0.253 250 P C -1.037 176.271 177.300 0.013 0.000 1.459 250 P CA -0.204 62.847 63.100 -0.083 0.000 0.908 250 P CB -0.777 30.942 31.700 0.033 0.000 1.470 251 Y N -3.733 116.590 120.300 0.037 0.000 2.581 251 Y HA 0.714 5.259 4.550 -0.007 0.000 0.345 251 Y C -0.147 175.801 175.900 0.080 0.000 1.036 251 Y CA -2.408 55.721 58.100 0.048 0.000 1.042 251 Y CB 0.407 38.902 38.460 0.057 0.000 1.289 251 Y HN -0.360 nan 8.280 nan 0.000 0.471 252 M N 2.831 122.609 119.600 0.297 0.000 2.233 252 M HA 0.354 4.830 4.480 -0.007 0.000 0.350 252 M C 0.073 176.676 176.300 0.505 0.000 1.176 252 M CA 0.145 55.617 55.300 0.285 0.000 1.150 252 M CB 0.855 33.636 32.600 0.301 0.000 1.530 252 M HN 0.928 nan 8.290 nan 0.000 0.459 253 T N 1.460 116.236 114.554 0.370 0.000 2.944 253 T HA 0.291 4.637 4.350 -0.007 0.000 0.284 253 T C 0.840 175.664 174.700 0.207 0.000 1.010 253 T CA -0.549 61.813 62.100 0.438 0.000 1.025 253 T CB 0.522 69.578 68.868 0.314 0.000 1.079 253 T HN 0.708 nan 8.240 nan 0.000 0.516 254 Y N 1.578 121.799 120.300 -0.131 0.000 2.070 254 Y HA -0.191 4.355 4.550 -0.007 0.000 0.280 254 Y C 2.709 178.469 175.900 -0.232 0.000 1.148 254 Y CA 2.263 59.934 58.100 -0.715 0.000 1.125 254 Y CB -0.843 37.364 38.460 -0.421 0.000 0.975 254 Y HN 0.769 nan 8.280 nan 0.000 0.492 255 T N -0.014 114.457 114.554 -0.138 0.000 2.684 255 T HA -0.213 4.133 4.350 -0.007 0.000 0.267 255 T C 1.917 176.598 174.700 -0.032 0.000 1.036 255 T CA 1.434 63.464 62.100 -0.118 0.000 1.148 255 T CB -1.185 67.755 68.868 0.120 0.000 0.863 255 T HN 0.668 nan 8.240 nan 0.000 0.436 256 G N 1.254 110.081 108.800 0.046 0.000 2.476 256 G HA2 -0.158 3.797 3.960 -0.007 0.000 0.218 256 G HA3 -0.158 3.797 3.960 -0.007 0.000 0.218 256 G C 1.820 176.805 174.900 0.142 0.000 1.164 256 G CA 1.133 46.288 45.100 0.092 0.000 0.768 256 G HN 0.614 nan 8.290 nan 0.000 0.560 257 A N 0.714 123.583 122.820 0.081 0.000 1.877 257 A HA 0.049 4.365 4.320 -0.007 0.000 0.216 257 A C 2.435 180.120 177.584 0.168 0.000 1.186 257 A CA 1.394 53.527 52.037 0.159 0.000 0.620 257 A CB -0.384 18.678 19.000 0.103 0.000 0.822 257 A HN 0.384 nan 8.150 nan 0.000 0.443 258 I N 0.357 120.910 120.570 -0.029 0.000 2.127 258 I HA -0.291 3.875 4.170 -0.007 0.000 0.241 258 I C 2.331 178.555 176.117 0.179 0.000 1.075 258 I CA 1.379 62.680 61.300 0.001 0.000 1.334 258 I CB -0.463 37.432 38.000 -0.175 0.000 1.040 258 I HN 0.309 nan 8.210 nan 0.000 0.405 259 I N 0.461 121.152 120.570 0.202 0.000 2.145 259 I HA -0.367 3.799 4.170 -0.007 0.000 0.244 259 I C 2.662 179.108 176.117 0.548 0.000 1.075 259 I CA 2.130 63.642 61.300 0.353 0.000 1.332 259 I CB -1.085 37.067 38.000 0.255 0.000 1.033 259 I HN 0.247 nan 8.210 nan 0.000 0.410 260 F N 1.278 121.444 119.950 0.360 0.000 2.084 260 F HA -0.246 4.277 4.527 -0.006 0.000 0.296 260 F C 2.826 178.892 175.800 0.443 0.000 1.111 260 F CA 1.665 59.916 58.000 0.420 0.000 1.224 260 F CB -0.199 38.941 39.000 0.233 0.000 0.991 260 F HN -0.127 nan 8.300 nan 0.000 0.471 261 M N 0.398 120.183 119.600 0.308 0.000 2.082 261 M HA -0.280 4.196 4.480 -0.007 0.000 0.258 261 M C 2.162 178.679 176.300 0.361 0.000 1.069 261 M CA 2.104 57.560 55.300 0.260 0.000 1.102 261 M CB -0.521 32.289 32.600 0.352 0.000 1.336 261 M HN 0.332 nan 8.290 nan 0.000 0.404 262 I N -0.631 120.138 120.570 0.333 0.000 2.315 262 I HA -0.346 3.819 4.170 -0.007 0.000 0.251 262 I C 1.903 178.168 176.117 0.247 0.000 1.125 262 I CA 1.482 62.914 61.300 0.221 0.000 1.392 262 I CB -0.478 37.468 38.000 -0.089 0.000 1.065 262 I HN 0.305 nan 8.210 nan 0.000 0.424 263 Y N 0.420 120.827 120.300 0.178 0.000 2.165 263 Y HA -0.251 4.295 4.550 -0.007 0.000 0.286 263 Y C 2.365 178.392 175.900 0.211 0.000 1.155 263 Y CA 1.423 59.640 58.100 0.195 0.000 1.164 263 Y CB -0.419 38.049 38.460 0.014 0.000 0.978 263 Y HN 0.088 nan 8.280 nan 0.000 0.513 264 L N -1.788 119.573 121.223 0.230 0.000 2.079 264 L HA -0.257 4.079 4.340 -0.007 0.000 0.210 264 L C 2.083 179.105 176.870 0.253 0.000 1.081 264 L CA 1.338 56.275 54.840 0.162 0.000 0.752 264 L CB -0.665 41.394 42.059 -0.000 0.000 0.896 264 L HN 0.185 nan 8.230 nan 0.000 0.433 265 F N -1.435 118.653 119.950 0.231 0.000 2.171 265 F HA -0.249 4.274 4.527 -0.007 0.000 0.300 265 F C 2.296 178.273 175.800 0.295 0.000 1.090 265 F CA 1.394 59.562 58.000 0.280 0.000 1.293 265 F CB -0.469 38.694 39.000 0.272 0.000 1.013 265 F HN -0.052 nan 8.300 nan 0.000 0.486 266 Y N -1.650 118.893 120.300 0.405 0.000 2.200 266 Y HA -0.238 4.308 4.550 -0.007 0.000 0.290 266 Y C 2.302 178.375 175.900 0.288 0.000 1.137 266 Y CA 1.407 59.672 58.100 0.276 0.000 1.163 266 Y CB -0.958 37.580 38.460 0.128 0.000 0.988 266 Y HN 0.021 nan 8.280 nan 0.000 0.518 267 F N 0.017 120.167 119.950 0.335 0.000 2.069 267 F HA -0.258 4.265 4.527 -0.007 0.000 0.298 267 F C 2.207 178.131 175.800 0.207 0.000 1.113 267 F CA 1.527 59.662 58.000 0.225 0.000 1.214 267 F CB -0.734 38.364 39.000 0.162 0.000 0.978 267 F HN -0.193 nan 8.300 nan 0.000 0.474 268 V N 0.401 120.473 119.914 0.265 0.000 2.343 268 V HA -0.303 3.813 4.120 -0.007 0.000 0.247 268 V C 2.736 179.020 176.094 0.318 0.000 1.051 268 V CA 1.689 64.100 62.300 0.185 0.000 1.036 268 V CB -1.701 30.187 31.823 0.108 0.000 0.654 268 V HN 0.481 nan 8.190 nan 0.000 0.451 269 A N -0.062 123.045 122.820 0.479 0.000 1.892 269 A HA -0.219 4.097 4.320 -0.007 0.000 0.218 269 A C 2.438 180.111 177.584 0.149 0.000 1.188 269 A CA 2.416 54.639 52.037 0.311 0.000 0.631 269 A CB -0.870 18.255 19.000 0.207 0.000 0.822 269 A HN 0.333 nan 8.150 nan 0.000 0.447 270 V N 0.720 120.686 119.914 0.086 0.000 2.287 270 V HA -0.277 3.839 4.120 -0.007 0.000 0.248 270 V C 2.482 178.559 176.094 -0.028 0.000 1.053 270 V CA 1.897 64.205 62.300 0.013 0.000 1.027 270 V CB -0.655 31.150 31.823 -0.029 0.000 0.646 270 V HN 0.541 nan 8.190 nan 0.000 0.447 271 I N -0.067 120.420 120.570 -0.139 0.000 2.091 271 I HA -0.253 3.913 4.170 -0.007 0.000 0.239 271 I C 2.641 178.764 176.117 0.009 0.000 1.061 271 I CA 1.933 63.162 61.300 -0.118 0.000 1.317 271 I CB -1.389 36.514 38.000 -0.162 0.000 1.031 271 I HN 0.439 nan 8.210 nan 0.000 0.401 272 E N 1.383 121.635 120.200 0.086 0.000 2.070 272 E HA -0.199 4.147 4.350 -0.007 0.000 0.197 272 E C 2.368 179.041 176.600 0.122 0.000 1.004 272 E CA 1.528 58.001 56.400 0.123 0.000 0.805 272 E CB -0.162 29.665 29.700 0.211 0.000 0.744 272 E HN 0.276 nan 8.360 nan 0.000 0.451 273 V N 0.848 120.846 119.914 0.140 0.000 2.392 273 V HA -0.265 3.851 4.120 -0.007 0.000 0.249 273 V C 2.450 178.650 176.094 0.178 0.000 1.059 273 V CA 2.197 64.597 62.300 0.168 0.000 1.051 273 V CB -0.685 31.232 31.823 0.158 0.000 0.658 273 V HN 0.343 nan 8.190 nan 0.000 0.455 274 T N -0.579 114.052 114.554 0.129 0.000 2.737 274 T HA -0.142 4.204 4.350 -0.007 0.000 0.265 274 T C 1.930 176.651 174.700 0.034 0.000 1.038 274 T CA 1.588 63.725 62.100 0.062 0.000 1.144 274 T CB -0.195 68.696 68.868 0.039 0.000 0.866 274 T HN 0.269 nan 8.240 nan 0.000 0.434 275 V N 1.755 121.688 119.914 0.033 0.000 2.255 275 V HA -0.244 3.872 4.120 -0.007 0.000 0.247 275 V C 2.730 178.868 176.094 0.073 0.000 1.051 275 V CA 1.984 64.307 62.300 0.039 0.000 1.018 275 V CB -0.736 31.096 31.823 0.014 0.000 0.641 275 V HN 0.516 nan 8.190 nan 0.000 0.445 276 Q N -0.321 119.515 119.800 0.061 0.000 2.045 276 Q HA -0.347 3.989 4.340 -0.007 0.000 0.206 276 Q C 2.266 178.287 176.000 0.036 0.000 0.991 276 Q CA 2.760 58.594 55.803 0.051 0.000 0.851 276 Q CB -0.328 28.453 28.738 0.072 0.000 0.911 276 Q HN 0.864 nan 8.270 nan 0.000 0.418 277 H N -0.820 118.191 119.070 -0.099 0.000 2.293 277 H HA -0.201 4.351 4.556 -0.007 0.000 0.300 277 H C 1.849 177.086 175.328 -0.151 0.000 1.082 277 H CA 2.231 58.147 56.048 -0.220 0.000 1.308 277 H CB -0.725 28.616 29.762 -0.702 0.000 1.375 277 H HN 0.433 nan 8.280 nan 0.000 0.495 278 Y N 0.580 120.734 120.300 -0.244 0.000 2.081 278 Y HA -0.307 4.239 4.550 -0.007 0.000 0.280 278 Y C 2.372 178.147 175.900 -0.208 0.000 1.163 278 Y CA 2.158 60.119 58.100 -0.231 0.000 1.135 278 Y CB -0.394 38.003 38.460 -0.105 0.000 0.970 278 Y HN 0.229 nan 8.280 nan 0.000 0.498 279 L N 0.306 121.521 121.223 -0.013 0.000 2.012 279 L HA -0.291 4.045 4.340 -0.007 0.000 0.210 279 L C 2.574 179.341 176.870 -0.172 0.000 1.073 279 L CA 2.110 56.905 54.840 -0.075 0.000 0.748 279 L CB -0.730 41.329 42.059 0.000 0.000 0.891 279 L HN 0.203 nan 8.230 nan 0.000 0.431 280 K N 0.287 120.584 120.400 -0.173 0.000 2.044 280 K HA -0.197 4.118 4.320 -0.007 0.000 0.210 280 K C 1.933 178.387 176.600 -0.244 0.000 1.049 280 K CA 1.837 58.018 56.287 -0.176 0.000 0.927 280 K CB -0.196 32.221 32.500 -0.139 0.000 0.713 280 K HN 0.070 nan 8.250 nan 0.000 0.443 281 V N 1.398 121.077 119.914 -0.393 0.000 2.594 281 V HA -0.162 3.954 4.120 -0.007 0.000 0.253 281 V C 1.891 177.803 176.094 -0.303 0.000 1.069 281 V CA 1.873 63.952 62.300 -0.369 0.000 1.082 281 V CB -0.409 31.119 31.823 -0.492 0.000 0.680 281 V HN 0.426 nan 8.190 nan 0.000 0.469 282 E N -0.465 119.528 120.200 -0.345 0.000 2.403 282 E HA 0.081 4.427 4.350 -0.007 0.000 0.188 282 E C 0.607 177.103 176.600 -0.174 0.000 1.056 282 E CA 0.162 56.389 56.400 -0.289 0.000 0.892 282 E CB 0.085 29.560 29.700 -0.375 0.000 1.049 282 E HN 0.477 nan 8.360 nan 0.000 0.465 283 S N 0.920 116.529 115.700 -0.152 0.000 3.641 283 S HA -0.204 4.262 4.470 -0.007 0.000 0.346 283 S C -0.214 174.338 174.600 -0.081 0.000 1.074 283 S CA 1.132 59.271 58.200 -0.102 0.000 1.026 283 S CB -1.136 62.015 63.200 -0.082 0.000 0.908 283 S HN 0.639 nan 8.310 nan 0.000 0.479 284 Q N -2.288 117.462 119.800 -0.085 0.000 3.300 284 Q HA 0.385 4.721 4.340 -0.007 0.000 0.271 284 Q C -2.876 173.094 176.000 -0.050 0.000 0.926 284 Q CA -1.800 53.968 55.803 -0.057 0.000 0.788 284 Q CB 1.185 29.896 28.738 -0.045 0.000 1.385 284 Q HN 0.154 nan 8.270 nan 0.000 0.424 285 P HA -0.078 nan 4.420 nan 0.000 0.223 285 P C 1.178 178.461 177.300 -0.028 0.000 1.151 285 P CA 1.487 64.565 63.100 -0.037 0.000 0.787 285 P CB 0.305 31.986 31.700 -0.031 0.000 0.788 286 A N 0.108 122.911 122.820 -0.027 0.000 1.929 286 A HA -0.155 4.161 4.320 -0.007 0.000 0.216 286 A C 2.236 179.805 177.584 -0.026 0.000 1.176 286 A CA 1.086 53.109 52.037 -0.024 0.000 0.628 286 A CB -0.721 18.266 19.000 -0.022 0.000 0.816 286 A HN 0.045 nan 8.150 nan 0.000 0.444 287 R N -0.389 120.096 120.500 -0.024 0.000 2.066 287 R HA -0.051 4.285 4.340 -0.007 0.000 0.232 287 R C 2.552 178.837 176.300 -0.024 0.000 1.131 287 R CA 1.206 57.293 56.100 -0.022 0.000 0.955 287 R CB -0.725 29.566 30.300 -0.014 0.000 0.851 287 R HN 0.484 nan 8.270 nan 0.000 0.432 288 A N 1.901 124.708 122.820 -0.021 0.000 1.884 288 A HA -0.227 4.089 4.320 -0.007 0.000 0.219 288 A C 2.486 180.053 177.584 -0.029 0.000 1.197 288 A CA 2.215 54.242 52.037 -0.018 0.000 0.637 288 A CB -0.884 18.106 19.000 -0.017 0.000 0.827 288 A HN 0.418 nan 8.150 nan 0.000 0.450 289 A N -0.086 122.715 122.820 -0.031 0.000 1.948 289 A HA -0.160 4.156 4.320 -0.007 0.000 0.220 289 A C 2.459 180.006 177.584 -0.061 0.000 1.177 289 A CA 2.753 54.766 52.037 -0.041 0.000 0.636 289 A CB -0.903 18.078 19.000 -0.032 0.000 0.815 289 A HN 1.158 nan 8.150 nan 0.000 0.449 290 S N -1.041 114.626 115.700 -0.055 0.000 2.478 290 S HA 0.131 4.597 4.470 -0.007 0.000 0.222 290 S C 1.737 176.287 174.600 -0.082 0.000 1.008 290 S CA 0.717 58.878 58.200 -0.066 0.000 0.928 290 S CB -0.498 62.671 63.200 -0.051 0.000 0.781 290 S HN 0.445 nan 8.310 nan 0.000 0.518 291 I N 2.378 122.905 120.570 -0.072 0.000 2.252 291 I HA -0.145 4.021 4.170 -0.007 0.000 0.245 291 I C 2.607 178.645 176.117 -0.131 0.000 1.102 291 I CA 1.506 62.758 61.300 -0.081 0.000 1.385 291 I CB -0.710 37.262 38.000 -0.047 0.000 1.064 291 I HN 0.331 nan 8.210 nan 0.000 0.414 292 T N 0.147 114.627 114.554 -0.124 0.000 2.708 292 T HA -0.160 4.186 4.350 -0.007 0.000 0.266 292 T C 2.023 176.546 174.700 -0.295 0.000 1.037 292 T CA 1.097 63.086 62.100 -0.184 0.000 1.146 292 T CB -0.309 68.493 68.868 -0.109 0.000 0.865 292 T HN 0.266 nan 8.240 nan 0.000 0.435 293 R N 0.860 121.224 120.500 -0.225 0.000 2.096 293 R HA 0.014 4.350 4.340 -0.007 0.000 0.235 293 R C 2.832 178.988 176.300 -0.239 0.000 1.127 293 R CA 1.225 57.182 56.100 -0.237 0.000 0.968 293 R CB -0.481 29.733 30.300 -0.144 0.000 0.861 293 R HN 0.418 nan 8.270 nan 0.000 0.440 294 A N 0.497 123.195 122.820 -0.203 0.000 1.858 294 A HA -0.151 4.165 4.320 -0.007 0.000 0.216 294 A C 2.202 179.635 177.584 -0.253 0.000 1.190 294 A CA 1.766 53.693 52.037 -0.183 0.000 0.617 294 A CB -0.553 18.363 19.000 -0.141 0.000 0.827 294 A HN 0.246 nan 8.150 nan 0.000 0.443 295 S N -0.114 115.371 115.700 -0.358 0.000 2.374 295 S HA -0.240 4.226 4.470 -0.007 0.000 0.227 295 S C 1.963 176.139 174.600 -0.708 0.000 1.037 295 S CA 1.670 59.542 58.200 -0.546 0.000 1.024 295 S CB -0.414 62.162 63.200 -1.040 0.000 0.861 295 S HN 0.613 nan 8.310 nan 0.000 0.456 296 R N 0.247 120.331 120.500 -0.693 0.000 2.139 296 R HA -0.072 4.264 4.340 -0.007 0.000 0.243 296 R C 1.904 178.094 176.300 -0.182 0.000 1.145 296 R CA 1.471 57.255 56.100 -0.527 0.000 0.976 296 R CB -0.395 29.485 30.300 -0.700 0.000 0.866 296 R HN 0.432 nan 8.270 nan 0.000 0.449 297 I N -0.607 119.861 120.570 -0.169 0.000 2.729 297 I HA -0.020 4.146 4.170 -0.007 0.000 0.256 297 I C 2.451 178.514 176.117 -0.090 0.000 1.115 297 I CA 0.552 61.806 61.300 -0.075 0.000 1.446 297 I CB -0.237 37.729 38.000 -0.057 0.000 1.176 297 I HN 0.077 nan 8.210 nan 0.000 0.446 298 A N 1.221 123.961 122.820 -0.133 0.000 1.859 298 A HA -0.257 4.059 4.320 -0.007 0.000 0.217 298 A C 2.162 179.639 177.584 -0.177 0.000 1.198 298 A CA 1.806 53.749 52.037 -0.157 0.000 0.629 298 A CB -1.277 17.594 19.000 -0.215 0.000 0.830 298 A HN 0.307 nan 8.150 nan 0.000 0.446 299 F N 0.378 120.101 119.950 -0.379 0.000 2.027 299 F HA -0.180 4.343 4.527 -0.007 0.000 0.297 299 F C -0.013 175.559 175.800 -0.379 0.000 1.129 299 F CA 2.666 60.401 58.000 -0.443 0.000 1.195 299 F CB -1.490 36.971 39.000 -0.898 0.000 0.960 299 F HN 0.207 nan 8.300 nan 0.000 0.485 300 P HA -0.137 nan 4.420 nan 0.000 0.215 300 P C 1.965 179.365 177.300 0.167 0.000 1.153 300 P CA 1.439 64.536 63.100 -0.005 0.000 0.853 300 P CB -0.131 31.605 31.700 0.061 0.000 0.788 301 V N -0.151 119.809 119.914 0.077 0.000 2.255 301 V HA -0.212 3.904 4.120 -0.007 0.000 0.247 301 V C 2.529 178.692 176.094 0.116 0.000 1.051 301 V CA 1.948 64.296 62.300 0.080 0.000 1.018 301 V CB -1.214 30.623 31.823 0.023 0.000 0.641 301 V HN -0.060 nan 8.190 nan 0.000 0.445 302 V N -0.809 119.169 119.914 0.107 0.000 2.490 302 V HA -0.268 3.848 4.120 -0.007 0.000 0.250 302 V C 2.081 178.396 176.094 0.369 0.000 1.061 302 V CA 2.280 64.671 62.300 0.150 0.000 1.064 302 V CB -0.826 31.008 31.823 0.018 0.000 0.670 302 V HN 0.583 nan 8.190 nan 0.000 0.461 303 F N -0.233 119.922 119.950 0.342 0.000 2.146 303 F HA -0.137 4.386 4.527 -0.007 0.000 0.298 303 F C 2.187 178.094 175.800 0.178 0.000 1.096 303 F CA 1.512 59.663 58.000 0.253 0.000 1.275 303 F CB 0.023 39.108 39.000 0.141 0.000 1.008 303 F HN 0.034 nan 8.300 nan 0.000 0.480 304 L N 0.173 121.509 121.223 0.188 0.000 2.027 304 L HA -0.186 4.150 4.340 -0.007 0.000 0.206 304 L C 2.248 179.130 176.870 0.020 0.000 1.074 304 L CA 1.512 56.397 54.840 0.075 0.000 0.745 304 L CB -0.712 41.430 42.059 0.138 0.000 0.898 304 L HN 0.259 nan 8.230 nan 0.000 0.433 305 L N -0.036 121.221 121.223 0.057 0.000 2.017 305 L HA -0.212 4.124 4.340 -0.007 0.000 0.208 305 L C 2.886 179.780 176.870 0.040 0.000 1.073 305 L CA 1.494 56.359 54.840 0.042 0.000 0.745 305 L CB -0.926 41.158 42.059 0.043 0.000 0.894 305 L HN 0.326 nan 8.230 nan 0.000 0.432 306 A N 0.179 123.034 122.820 0.058 0.000 1.940 306 A HA -0.257 4.059 4.320 -0.007 0.000 0.219 306 A C 1.968 179.564 177.584 0.021 0.000 1.176 306 A CA 2.300 54.381 52.037 0.074 0.000 0.631 306 A CB -0.747 18.351 19.000 0.163 0.000 0.814 306 A HN 0.477 nan 8.150 nan 0.000 0.446 307 N N -0.391 118.243 118.700 -0.110 0.000 2.142 307 N HA -0.035 4.701 4.740 -0.007 0.000 0.186 307 N C 1.530 177.072 175.510 0.053 0.000 1.023 307 N CA 1.396 54.390 53.050 -0.094 0.000 0.852 307 N CB -0.306 38.023 38.487 -0.263 0.000 0.998 307 N HN 0.526 nan 8.380 nan 0.000 0.424 308 I N 0.638 121.234 120.570 0.044 0.000 2.179 308 I HA -0.264 3.902 4.170 -0.007 0.000 0.242 308 I C 1.795 178.004 176.117 0.153 0.000 1.088 308 I CA 1.008 62.358 61.300 0.084 0.000 1.357 308 I CB -0.249 37.776 38.000 0.042 0.000 1.051 308 I HN 0.161 nan 8.210 nan 0.000 0.409 309 I N 0.302 120.952 120.570 0.133 0.000 2.151 309 I HA -0.348 3.818 4.170 -0.007 0.000 0.243 309 I C 2.499 178.795 176.117 0.299 0.000 1.080 309 I CA 1.616 63.030 61.300 0.190 0.000 1.339 309 I CB -0.412 37.673 38.000 0.141 0.000 1.039 309 I HN 0.231 nan 8.210 nan 0.000 0.409 310 L N 0.424 121.818 121.223 0.286 0.000 2.017 310 L HA -0.228 4.108 4.340 -0.007 0.000 0.208 310 L C 2.910 180.067 176.870 0.477 0.000 1.073 310 L CA 1.522 56.608 54.840 0.409 0.000 0.745 310 L CB -0.746 41.531 42.059 0.363 0.000 0.894 310 L HN 0.273 nan 8.230 nan 0.000 0.432 311 A N -0.261 122.796 122.820 0.395 0.000 1.908 311 A HA -0.298 4.018 4.320 -0.007 0.000 0.218 311 A C 2.166 179.955 177.584 0.342 0.000 1.181 311 A CA 1.759 54.006 52.037 0.350 0.000 0.627 311 A CB -0.902 18.214 19.000 0.192 0.000 0.818 311 A HN 0.427 nan 8.150 nan 0.000 0.445 312 F N 0.585 120.635 119.950 0.168 0.000 2.046 312 F HA -0.176 4.347 4.527 -0.007 0.000 0.297 312 F C 2.010 177.872 175.800 0.103 0.000 1.123 312 F CA 1.968 60.036 58.000 0.114 0.000 1.199 312 F CB -0.247 38.798 39.000 0.075 0.000 0.972 312 F HN 0.139 nan 8.300 nan 0.000 0.474 313 L N -0.995 120.313 121.223 0.141 0.000 2.129 313 L HA -0.257 4.079 4.340 -0.007 0.000 0.212 313 L C 2.259 178.993 176.870 -0.228 0.000 1.087 313 L CA 1.486 56.289 54.840 -0.061 0.000 0.757 313 L CB -0.765 41.337 42.059 0.072 0.000 0.896 313 L HN 0.207 nan 8.230 nan 0.000 0.434 314 F N -2.062 117.763 119.950 -0.209 0.000 2.619 314 F HA 0.115 4.638 4.527 -0.007 0.000 0.293 314 F C 0.876 176.209 175.800 -0.779 0.000 1.119 314 F CA 0.041 57.742 58.000 -0.499 0.000 1.445 314 F CB 0.332 38.934 39.000 -0.663 0.000 1.119 314 F HN -0.166 nan 8.300 nan 0.000 0.573 315 F N 0.000 119.882 119.950 -0.113 0.000 2.286 315 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 315 F CA 0.000 57.902 58.000 -0.164 0.000 1.383 315 F CB 0.000 38.877 39.000 -0.205 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574