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 1axg_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGAGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 T N 0.112 114.655 114.554 -0.017 0.000 3.001 2 T HA 0.533 4.904 4.350 0.034 0.000 0.251 2 T C 0.813 175.491 174.700 -0.037 0.000 1.040 2 T CA 0.563 62.635 62.100 -0.047 0.000 0.985 2 T CB -0.080 68.726 68.868 -0.103 0.000 1.011 2 T HN 1.162 nan 8.240 nan 0.000 0.509 3 A N 1.228 124.040 122.820 -0.014 0.000 2.545 3 A HA 0.507 4.847 4.320 0.034 0.000 0.253 3 A C 1.683 179.258 177.584 -0.014 0.000 1.074 3 A CA 0.410 52.442 52.037 -0.007 0.000 0.760 3 A CB -1.225 17.776 19.000 0.002 0.000 1.005 3 A HN 1.487 nan 8.150 nan 0.000 0.506 4 G N 1.820 110.610 108.800 -0.017 0.000 2.157 4 G HA2 -0.188 3.793 3.960 0.034 0.000 0.239 4 G HA3 -0.188 3.793 3.960 0.034 0.000 0.239 4 G C -0.017 174.871 174.900 -0.020 0.000 0.982 4 G CA 0.508 45.597 45.100 -0.017 0.000 0.650 4 G HN 1.493 nan 8.290 nan 0.000 0.527 5 K N -0.807 119.576 120.400 -0.028 0.000 2.536 5 K HA 0.755 5.096 4.320 0.034 0.000 0.269 5 K C -0.266 176.307 176.600 -0.044 0.000 0.965 5 K CA -1.097 55.172 56.287 -0.030 0.000 0.860 5 K CB 2.134 34.617 32.500 -0.028 0.000 1.423 5 K HN 0.202 nan 8.250 nan 0.000 0.438 6 V N 2.243 122.136 119.914 -0.034 0.000 2.694 6 V HA 0.043 4.183 4.120 0.034 0.000 0.306 6 V C 0.278 176.331 176.094 -0.070 0.000 1.054 6 V CA 0.270 62.549 62.300 -0.036 0.000 1.161 6 V CB -0.061 31.755 31.823 -0.011 0.000 0.916 6 V HN 0.545 nan 8.190 nan 0.000 0.490 7 I N 5.500 126.006 120.570 -0.108 0.000 2.354 7 I HA 0.377 4.568 4.170 0.034 0.000 0.292 7 I C 0.164 176.216 176.117 -0.108 0.000 0.989 7 I CA -0.573 60.611 61.300 -0.193 0.000 1.188 7 I CB 1.358 39.075 38.000 -0.471 0.000 1.342 7 I HN 0.535 nan 8.210 nan 0.000 0.457 8 K N 6.400 126.759 120.400 -0.069 0.000 2.253 8 K HA 0.539 4.879 4.320 0.034 0.000 0.277 8 K C -0.694 175.916 176.600 0.017 0.000 1.053 8 K CA -0.437 55.848 56.287 -0.004 0.000 0.892 8 K CB 1.208 33.715 32.500 0.012 0.000 1.102 8 K HN 0.776 nan 8.250 nan 0.000 0.469 9 C N 0.121 119.459 119.300 0.063 0.000 3.311 9 C HA 0.547 5.028 4.460 0.034 0.000 0.366 9 C C -1.104 173.973 174.990 0.145 0.000 1.694 9 C CA -1.323 57.772 59.018 0.128 0.000 1.244 9 C CB 0.999 28.866 27.740 0.213 0.000 2.038 9 C HN 0.662 nan 8.230 nan 0.000 0.436 10 K N 0.745 121.268 120.400 0.204 0.000 2.118 10 K HA 0.824 5.165 4.320 0.034 0.000 0.254 10 K C -0.320 176.470 176.600 0.318 0.000 0.961 10 K CA 0.044 56.477 56.287 0.245 0.000 0.876 10 K CB 1.949 34.620 32.500 0.285 0.000 1.077 10 K HN 1.104 nan 8.250 nan 0.000 0.440 11 A N 0.467 123.471 122.820 0.307 0.000 2.602 11 A HA 0.708 5.048 4.320 0.034 0.000 0.290 11 A C -1.684 176.110 177.584 0.350 0.000 1.114 11 A CA -0.811 51.431 52.037 0.342 0.000 0.683 11 A CB 1.591 20.570 19.000 -0.035 0.000 1.281 11 A HN 0.646 nan 8.150 nan 0.000 0.416 12 A N 0.747 123.821 122.820 0.423 0.000 2.582 12 A HA 0.570 4.910 4.320 0.034 0.000 0.336 12 A C -0.532 177.173 177.584 0.201 0.000 1.445 12 A CA -0.291 51.908 52.037 0.271 0.000 0.997 12 A CB -0.480 18.672 19.000 0.254 0.000 1.148 12 A HN 1.136 nan 8.150 nan 0.000 0.514 13 V N 3.705 123.621 119.914 0.004 0.000 2.385 13 V HA 0.162 4.302 4.120 0.034 0.000 0.269 13 V C -0.038 175.848 176.094 -0.346 0.000 1.043 13 V CA -0.289 61.839 62.300 -0.286 0.000 0.906 13 V CB 1.065 32.514 31.823 -0.623 0.000 0.995 13 V HN 0.729 nan 8.190 nan 0.000 0.467 14 L N 5.927 126.958 121.223 -0.319 0.000 2.288 14 L HA 0.384 4.744 4.340 0.034 0.000 0.283 14 L C 0.229 176.928 176.870 -0.284 0.000 1.072 14 L CA 0.258 54.897 54.840 -0.336 0.000 0.862 14 L CB 0.415 42.255 42.059 -0.365 0.000 1.245 14 L HN 0.699 nan 8.230 nan 0.000 0.432 15 W N 2.098 123.342 121.300 -0.094 0.000 2.407 15 W HA 0.054 4.734 4.660 0.034 0.000 0.305 15 W C 0.695 177.181 176.519 -0.055 0.000 1.196 15 W CA 0.294 57.609 57.345 -0.049 0.000 1.311 15 W CB 0.173 29.606 29.460 -0.045 0.000 1.135 15 W HN 0.388 nan 8.180 nan 0.000 0.514 16 E N -0.682 119.604 120.200 0.143 0.000 2.359 16 E HA 0.228 4.599 4.350 0.034 0.000 0.266 16 E C -0.769 175.806 176.600 -0.042 0.000 0.920 16 E CA -0.872 55.558 56.400 0.050 0.000 0.788 16 E CB 1.801 31.532 29.700 0.051 0.000 1.279 16 E HN -0.112 nan 8.360 nan 0.000 0.438 17 E N 0.986 121.160 120.200 -0.042 0.000 2.409 17 E HA 0.044 4.414 4.350 0.034 0.000 0.257 17 E C -0.577 175.976 176.600 -0.078 0.000 1.150 17 E CA -0.095 56.263 56.400 -0.070 0.000 0.942 17 E CB 0.344 30.022 29.700 -0.038 0.000 0.979 17 E HN 0.367 nan 8.360 nan 0.000 0.447 18 K N 0.287 120.632 120.400 -0.092 0.000 3.012 18 K HA -0.217 4.123 4.320 0.034 0.000 0.259 18 K C -0.529 176.014 176.600 -0.095 0.000 0.989 18 K CA 0.815 57.056 56.287 -0.077 0.000 0.728 18 K CB -0.856 31.623 32.500 -0.036 0.000 1.260 18 K HN 0.255 nan 8.250 nan 0.000 0.480 19 K N -0.350 119.957 120.400 -0.156 0.000 2.395 19 K HA 0.465 4.805 4.320 0.034 0.000 0.247 19 K C -2.674 173.772 176.600 -0.256 0.000 0.973 19 K CA -2.301 53.900 56.287 -0.144 0.000 0.828 19 K CB 1.616 34.063 32.500 -0.087 0.000 1.272 19 K HN -0.262 nan 8.250 nan 0.000 0.439 20 P HA 0.202 nan 4.420 nan 0.000 0.274 20 P C -0.618 176.555 177.300 -0.212 0.000 1.231 20 P CA -0.241 62.760 63.100 -0.166 0.000 0.790 20 P CB 0.214 31.887 31.700 -0.044 0.000 0.951 21 F N 0.625 120.477 119.950 -0.162 0.000 2.490 21 F HA 0.078 4.625 4.527 0.033 0.000 0.357 21 F C 1.491 177.239 175.800 -0.087 0.000 1.166 21 F CA 0.303 58.214 58.000 -0.148 0.000 1.116 21 F CB -0.403 38.455 39.000 -0.237 0.000 1.171 21 F HN 0.122 nan 8.300 nan 0.000 0.576 22 S N 4.882 120.654 115.700 0.119 0.000 2.466 22 S HA 0.215 4.706 4.470 0.034 0.000 0.286 22 S C 0.168 174.834 174.600 0.110 0.000 1.221 22 S CA -0.776 57.514 58.200 0.150 0.000 1.091 22 S CB -0.371 63.030 63.200 0.336 0.000 0.956 22 S HN 0.305 nan 8.310 nan 0.000 0.501 23 I N 6.591 127.183 120.570 0.036 0.000 2.329 23 I HA 0.249 4.439 4.170 0.034 0.000 0.295 23 I C 0.638 176.791 176.117 0.061 0.000 1.109 23 I CA 0.187 61.485 61.300 -0.004 0.000 1.297 23 I CB -0.475 37.447 38.000 -0.130 0.000 1.433 23 I HN 0.737 nan 8.210 nan 0.000 0.509 24 E N 4.245 124.508 120.200 0.106 0.000 2.446 24 E HA 0.475 4.845 4.350 0.034 0.000 0.276 24 E C -1.036 175.633 176.600 0.116 0.000 0.969 24 E CA -1.031 55.441 56.400 0.119 0.000 0.800 24 E CB 1.657 31.460 29.700 0.171 0.000 1.341 24 E HN 0.366 nan 8.360 nan 0.000 0.460 25 E N 1.249 121.512 120.200 0.106 0.000 2.257 25 E HA 0.258 4.629 4.350 0.034 0.000 0.278 25 E C -0.541 176.111 176.600 0.087 0.000 1.049 25 E CA -0.602 55.855 56.400 0.095 0.000 0.876 25 E CB 1.030 30.778 29.700 0.081 0.000 1.035 25 E HN 0.428 nan 8.360 nan 0.000 0.419 26 V N 1.048 121.003 119.914 0.068 0.000 2.960 26 V HA 0.552 4.693 4.120 0.034 0.000 0.315 26 V C -0.506 175.633 176.094 0.076 0.000 1.087 26 V CA -0.936 61.395 62.300 0.052 0.000 0.982 26 V CB 1.895 33.690 31.823 -0.045 0.000 1.039 26 V HN 0.653 nan 8.190 nan 0.000 0.437 27 E N 1.570 121.829 120.200 0.099 0.000 2.191 27 E HA 0.617 4.988 4.350 0.034 0.000 0.278 27 E C -1.319 175.380 176.600 0.165 0.000 0.972 27 E CA -0.752 55.706 56.400 0.096 0.000 0.804 27 E CB 2.270 32.014 29.700 0.073 0.000 1.110 27 E HN 0.651 nan 8.360 nan 0.000 0.394 28 V N 2.467 122.459 119.914 0.129 0.000 2.334 28 V HA 0.377 4.518 4.120 0.034 0.000 0.281 28 V C 0.229 176.354 176.094 0.053 0.000 1.016 28 V CA -0.844 61.554 62.300 0.163 0.000 0.832 28 V CB 1.089 33.026 31.823 0.190 0.000 0.999 28 V HN 0.779 nan 8.190 nan 0.000 0.439 29 A N 8.266 131.108 122.820 0.036 0.000 2.407 29 A HA 0.623 4.964 4.320 0.034 0.000 0.248 29 A C -1.959 175.622 177.584 -0.005 0.000 1.082 29 A CA -1.118 50.924 52.037 0.007 0.000 0.785 29 A CB -0.098 18.904 19.000 0.003 0.000 1.020 29 A HN 0.654 nan 8.150 nan 0.000 0.489 30 P HA 0.135 nan 4.420 nan 0.000 0.268 30 P C -2.665 174.627 177.300 -0.013 0.000 1.208 30 P CA -0.935 62.157 63.100 -0.014 0.000 0.777 30 P CB -0.330 31.360 31.700 -0.017 0.000 0.875 31 P HA 0.136 nan 4.420 nan 0.000 0.271 31 P C 0.123 177.411 177.300 -0.021 0.000 1.220 31 P CA 0.288 63.380 63.100 -0.014 0.000 0.768 31 P CB 0.903 32.598 31.700 -0.008 0.000 0.848 32 K N 1.702 122.089 120.400 -0.023 0.000 2.525 32 K HA 0.446 4.786 4.320 0.034 0.000 0.262 32 K C 0.585 177.172 176.600 -0.022 0.000 1.049 32 K CA -0.650 55.625 56.287 -0.020 0.000 0.961 32 K CB 0.143 32.633 32.500 -0.017 0.000 1.258 32 K HN 0.512 nan 8.250 nan 0.000 0.501 33 A N 1.267 124.079 122.820 -0.014 0.000 2.546 33 A HA -0.008 4.332 4.320 0.034 0.000 0.243 33 A C -0.149 177.464 177.584 0.048 0.000 1.063 33 A CA 0.376 52.394 52.037 -0.032 0.000 0.757 33 A CB -0.443 18.573 19.000 0.026 0.000 0.991 33 A HN 0.910 nan 8.150 nan 0.000 0.503 34 H N -0.188 118.867 119.070 -0.025 0.000 2.958 34 H HA -0.133 4.444 4.556 0.034 0.000 0.274 34 H C 0.046 175.355 175.328 -0.033 0.000 1.184 34 H CA 1.635 57.667 56.048 -0.028 0.000 1.143 34 H CB -1.381 28.363 29.762 -0.030 0.000 1.297 34 H HN 0.901 nan 8.280 nan 0.000 0.356 35 E N -0.105 120.115 120.200 0.033 0.000 2.281 35 E HA 0.702 5.072 4.350 0.034 0.000 0.262 35 E C -0.209 176.390 176.600 -0.001 0.000 0.933 35 E CA -1.042 55.364 56.400 0.009 0.000 0.809 35 E CB 2.869 32.562 29.700 -0.011 0.000 1.242 35 E HN -0.033 nan 8.360 nan 0.000 0.418 36 V N 1.224 121.139 119.914 0.001 0.000 2.760 36 V HA 0.406 4.546 4.120 0.034 0.000 0.309 36 V C -0.650 175.455 176.094 0.018 0.000 1.077 36 V CA -0.850 61.454 62.300 0.006 0.000 0.910 36 V CB 1.921 33.747 31.823 0.005 0.000 1.008 36 V HN 0.548 nan 8.190 nan 0.000 0.424 37 R N 3.816 124.335 120.500 0.032 0.000 2.338 37 R HA 0.779 5.139 4.340 0.034 0.000 0.317 37 R C -1.328 175.014 176.300 0.071 0.000 0.968 37 R CA -0.368 55.772 56.100 0.067 0.000 0.849 37 R CB 1.030 31.381 30.300 0.084 0.000 1.128 37 R HN 0.737 nan 8.270 nan 0.000 0.448 38 I N 3.262 123.865 120.570 0.055 0.000 2.603 38 I HA 0.307 4.497 4.170 0.034 0.000 0.300 38 I C -0.366 175.665 176.117 -0.144 0.000 1.017 38 I CA -0.949 60.336 61.300 -0.025 0.000 1.098 38 I CB 2.121 40.091 38.000 -0.050 0.000 1.279 38 I HN 0.484 nan 8.210 nan 0.000 0.437 39 K N 5.712 125.937 120.400 -0.292 0.000 2.262 39 K HA 0.391 4.731 4.320 0.034 0.000 0.282 39 K C -0.721 175.550 176.600 -0.547 0.000 1.066 39 K CA -0.687 55.195 56.287 -0.674 0.000 0.901 39 K CB 0.883 33.046 32.500 -0.561 0.000 1.089 39 K HN 0.435 nan 8.250 nan 0.000 0.476 40 M N 4.675 123.820 119.600 -0.759 0.000 2.188 40 M HA 0.035 4.535 4.480 0.034 0.000 0.354 40 M C 0.214 176.059 176.300 -0.757 0.000 1.342 40 M CA 0.125 54.904 55.300 -0.869 0.000 1.117 40 M CB 1.438 33.137 32.600 -1.501 0.000 1.670 40 M HN 0.573 nan 8.290 nan 0.000 0.466 41 V N 2.894 122.627 119.914 -0.301 0.000 2.581 41 V HA 0.481 4.621 4.120 0.034 0.000 0.240 41 V C 0.407 176.646 176.094 0.243 0.000 1.054 41 V CA 0.928 63.212 62.300 -0.027 0.000 1.076 41 V CB 0.022 31.830 31.823 -0.025 0.000 0.748 41 V HN 0.886 nan 8.190 nan 0.000 0.474 42 A N -1.060 121.892 122.820 0.220 0.000 2.547 42 A HA 0.694 5.034 4.320 0.034 0.000 0.297 42 A C -0.703 177.044 177.584 0.272 0.000 1.056 42 A CA -0.168 52.038 52.037 0.281 0.000 0.688 42 A CB 1.996 21.075 19.000 0.131 0.000 1.282 42 A HN 0.031 nan 8.150 nan 0.000 0.400 43 T N 0.667 115.402 114.554 0.301 0.000 2.916 43 T HA 0.650 5.020 4.350 0.034 0.000 0.298 43 T C 0.145 174.933 174.700 0.147 0.000 1.031 43 T CA 0.316 62.571 62.100 0.258 0.000 0.993 43 T CB 1.170 70.301 68.868 0.439 0.000 1.045 43 T HN 1.562 nan 8.240 nan 0.000 0.454 44 G N 3.553 112.412 108.800 0.099 0.000 2.377 44 G HA2 0.590 4.571 3.960 0.034 0.000 0.299 44 G HA3 0.590 4.571 3.960 0.034 0.000 0.299 44 G C -0.232 174.681 174.900 0.021 0.000 1.150 44 G CA -0.650 44.468 45.100 0.030 0.000 0.847 44 G HN 0.847 nan 8.290 nan 0.000 0.501 45 I N 1.757 122.279 120.570 -0.080 0.000 2.308 45 I HA 0.133 4.324 4.170 0.034 0.000 0.293 45 I C 0.451 176.464 176.117 -0.173 0.000 1.078 45 I CA -0.287 60.898 61.300 -0.193 0.000 1.292 45 I CB 0.656 38.322 38.000 -0.556 0.000 1.423 45 I HN 0.314 nan 8.210 nan 0.000 0.493 46 C N 6.639 125.889 119.300 -0.082 0.000 2.358 46 C HA 0.339 4.819 4.460 0.034 0.000 0.342 46 C C 1.959 176.951 174.990 0.003 0.000 1.234 46 C CA -0.684 58.316 59.018 -0.031 0.000 1.969 46 C CB 1.201 28.934 27.740 -0.011 0.000 2.346 46 C HN 0.943 nan 8.230 nan 0.000 0.525 47 R N 2.461 122.930 120.500 -0.052 0.000 2.159 47 R HA -0.065 4.295 4.340 0.034 0.000 0.237 47 R C 2.046 178.108 176.300 -0.396 0.000 1.131 47 R CA 2.274 58.278 56.100 -0.161 0.000 0.982 47 R CB -0.473 29.732 30.300 -0.158 0.000 0.868 47 R HN 0.831 nan 8.270 nan 0.000 0.453 48 S N 0.551 116.139 115.700 -0.186 0.000 2.399 48 S HA -0.101 4.389 4.470 0.034 0.000 0.231 48 S C 1.093 175.768 174.600 0.125 0.000 1.022 48 S CA 1.316 59.456 58.200 -0.099 0.000 0.983 48 S CB -0.212 63.010 63.200 0.037 0.000 0.803 48 S HN 0.450 nan 8.310 nan 0.000 0.480 49 D N 1.166 121.728 120.400 0.271 0.000 2.097 49 D HA -0.107 4.553 4.640 0.034 0.000 0.197 49 D C 1.680 178.206 176.300 0.375 0.000 0.984 49 D CA 1.071 55.255 54.000 0.306 0.000 0.826 49 D CB -0.434 40.698 40.800 0.554 0.000 0.973 49 D HN 0.299 nan 8.370 nan 0.000 0.460 50 D N 0.184 120.873 120.400 0.483 0.000 2.149 50 D HA -0.190 4.471 4.640 0.034 0.000 0.198 50 D C 1.826 178.305 176.300 0.299 0.000 0.990 50 D CA 1.139 55.417 54.000 0.463 0.000 0.839 50 D CB -0.029 41.008 40.800 0.394 0.000 0.948 50 D HN 0.156 nan 8.370 nan 0.000 0.460 51 H N -0.489 118.685 119.070 0.173 0.000 2.352 51 H HA -0.072 4.506 4.556 0.038 0.000 0.299 51 H C 2.348 177.702 175.328 0.043 0.000 1.097 51 H CA 1.241 57.348 56.048 0.099 0.000 1.311 51 H CB -0.694 29.127 29.762 0.099 0.000 1.377 51 H HN 0.115 nan 8.280 nan 0.000 0.504 52 V N 0.282 120.276 119.914 0.133 0.000 2.407 52 V HA -0.204 3.937 4.120 0.034 0.000 0.248 52 V C 2.643 178.709 176.094 -0.046 0.000 1.055 52 V CA 1.385 63.671 62.300 -0.024 0.000 1.049 52 V CB -0.735 30.940 31.823 -0.247 0.000 0.662 52 V HN 0.195 nan 8.190 nan 0.000 0.455 53 V N 1.127 121.019 119.914 -0.036 0.000 2.229 53 V HA -0.206 3.934 4.120 0.034 0.000 0.243 53 V C 2.647 178.716 176.094 -0.042 0.000 1.042 53 V CA 2.227 64.456 62.300 -0.120 0.000 1.000 53 V CB -1.111 30.614 31.823 -0.163 0.000 0.637 53 V HN 0.727 nan 8.190 nan 0.000 0.446 54 S N 0.415 116.135 115.700 0.034 0.000 2.465 54 S HA 0.018 4.509 4.470 0.034 0.000 0.241 54 S C 1.758 176.370 174.600 0.020 0.000 1.000 54 S CA 1.245 59.469 58.200 0.040 0.000 0.964 54 S CB -0.204 63.049 63.200 0.089 0.000 0.763 54 S HN 1.381 nan 8.310 nan 0.000 0.512 55 G N -0.047 108.764 108.800 0.019 0.000 2.175 55 G HA2 -0.300 3.680 3.960 0.034 0.000 0.244 55 G HA3 -0.300 3.680 3.960 0.034 0.000 0.244 55 G C 0.813 175.714 174.900 0.001 0.000 0.982 55 G CA 0.535 45.638 45.100 0.006 0.000 0.641 55 G HN 0.484 nan 8.290 nan 0.000 0.527 56 T N -0.255 114.294 114.554 -0.009 0.000 2.684 56 T HA -0.002 4.368 4.350 0.034 0.000 0.267 56 T C 1.010 175.677 174.700 -0.056 0.000 1.036 56 T CA 1.582 63.629 62.100 -0.087 0.000 1.148 56 T CB 0.016 68.717 68.868 -0.279 0.000 0.863 56 T HN 0.598 nan 8.240 nan 0.000 0.436 57 L N 2.457 123.698 121.223 0.030 0.000 2.265 57 L HA 0.509 4.869 4.340 0.034 0.000 0.289 57 L C -0.737 176.180 176.870 0.080 0.000 1.033 57 L CA -0.605 54.288 54.840 0.088 0.000 0.814 57 L CB 1.067 43.252 42.059 0.210 0.000 1.203 57 L HN -0.133 nan 8.230 nan 0.000 0.423 58 V N 4.527 124.479 119.914 0.063 0.000 2.567 58 V HA 0.727 4.867 4.120 0.034 0.000 0.289 58 V C 0.300 176.437 176.094 0.071 0.000 1.049 58 V CA -0.144 62.184 62.300 0.047 0.000 0.969 58 V CB 1.468 33.305 31.823 0.024 0.000 0.995 58 V HN 0.918 nan 8.190 nan 0.000 0.471 59 T N 4.968 119.549 114.554 0.045 0.000 2.893 59 T HA 0.410 4.781 4.350 0.034 0.000 0.337 59 T C -3.082 171.588 174.700 -0.050 0.000 1.587 59 T CA -0.956 61.171 62.100 0.044 0.000 1.066 59 T CB 2.101 71.079 68.868 0.182 0.000 1.414 59 T HN 0.421 nan 8.240 nan 0.000 0.488 60 P HA 0.396 nan 4.420 nan 0.000 0.267 60 P C -1.116 176.016 177.300 -0.281 0.000 1.209 60 P CA -0.352 62.518 63.100 -0.383 0.000 0.763 60 P CB 0.274 31.434 31.700 -0.900 0.000 0.816 61 L N 6.255 127.454 121.223 -0.041 0.000 2.322 61 L HA 0.568 4.928 4.340 0.034 0.000 0.269 61 L C -1.999 175.016 176.870 0.242 0.000 1.012 61 L CA -2.113 52.785 54.840 0.097 0.000 0.815 61 L CB 0.622 42.701 42.059 0.034 0.000 1.295 61 L HN 0.317 nan 8.230 nan 0.000 0.438 62 P HA 0.171 nan 4.420 nan 0.000 0.271 62 P C -1.083 176.233 177.300 0.026 0.000 1.216 62 P CA -0.036 63.058 63.100 -0.011 0.000 0.776 62 P CB 1.624 33.186 31.700 -0.231 0.000 0.881 63 V N 3.929 123.799 119.914 -0.073 0.000 2.971 63 V HA 0.412 4.553 4.120 0.034 0.000 0.309 63 V C -0.710 175.355 176.094 -0.048 0.000 1.130 63 V CA -1.082 61.233 62.300 0.025 0.000 0.964 63 V CB 2.272 34.145 31.823 0.085 0.000 1.029 63 V HN 0.349 nan 8.190 nan 0.000 0.427 64 I N 5.989 126.563 120.570 0.007 0.000 2.310 64 I HA 0.535 4.726 4.170 0.034 0.000 0.287 64 I C 0.885 177.070 176.117 0.112 0.000 1.073 64 I CA -0.040 61.251 61.300 -0.015 0.000 1.216 64 I CB 1.193 38.992 38.000 -0.334 0.000 1.415 64 I HN 0.831 nan 8.210 nan 0.000 0.480 65 A N 4.910 127.763 122.820 0.056 0.000 2.311 65 A HA 0.783 5.124 4.320 0.034 0.000 0.272 65 A C 0.710 178.017 177.584 -0.460 0.000 1.438 65 A CA 0.396 52.315 52.037 -0.196 0.000 0.819 65 A CB -0.312 18.444 19.000 -0.407 0.000 1.336 65 A HN 0.978 nan 8.150 nan 0.000 0.528 66 G N -2.531 105.789 108.800 -0.800 0.000 2.907 66 G HA2 0.270 4.251 3.960 0.034 0.000 0.686 66 G HA3 0.270 4.251 3.960 0.034 0.000 0.686 66 G C -0.247 174.665 174.900 0.020 0.000 1.115 66 G CA 0.471 44.990 45.100 -0.968 0.000 0.760 66 G HN 2.159 nan 8.290 nan 0.000 0.620 67 H N -0.179 118.873 119.070 -0.030 0.000 3.640 67 H HA 0.241 4.818 4.556 0.035 0.000 0.240 67 H C 0.427 175.809 175.328 0.090 0.000 1.003 67 H CA 0.472 56.530 56.048 0.016 0.000 1.082 67 H CB 0.705 30.381 29.762 -0.143 0.000 1.327 67 H HN 0.596 nan 8.280 nan 0.000 0.692 68 E N 1.808 121.844 120.200 -0.275 0.000 2.001 68 E HA 0.581 4.952 4.350 0.034 0.000 0.279 68 E C -0.841 175.783 176.600 0.040 0.000 1.045 68 E CA -0.232 56.137 56.400 -0.051 0.000 0.833 68 E CB 0.472 30.092 29.700 -0.133 0.000 1.077 68 E HN 0.526 nan 8.360 nan 0.000 0.397 69 A N 2.952 125.821 122.820 0.082 0.000 2.564 69 A HA 0.848 5.189 4.320 0.034 0.000 0.291 69 A C -1.708 175.909 177.584 0.054 0.000 1.102 69 A CA -0.192 51.894 52.037 0.082 0.000 0.660 69 A CB 1.421 20.475 19.000 0.090 0.000 1.283 69 A HN 0.606 nan 8.150 nan 0.000 0.430 70 A N -0.922 121.916 122.820 0.030 0.000 2.520 70 A HA 0.947 5.287 4.320 0.034 0.000 0.298 70 A C -0.078 177.482 177.584 -0.041 0.000 1.051 70 A CA 0.234 52.274 52.037 0.004 0.000 0.690 70 A CB 1.305 20.313 19.000 0.014 0.000 1.281 70 A HN 2.572 nan 8.150 nan 0.000 0.402 71 G N -0.147 108.617 108.800 -0.061 0.000 2.753 71 G HA2 0.635 4.616 3.960 0.034 0.000 0.303 71 G HA3 0.635 4.616 3.960 0.034 0.000 0.303 71 G C -1.561 173.289 174.900 -0.083 0.000 1.242 71 G CA -0.483 44.549 45.100 -0.112 0.000 0.810 71 G HN 0.796 nan 8.290 nan 0.000 0.515 72 I N 0.267 120.773 120.570 -0.106 0.000 2.608 72 I HA 0.350 4.541 4.170 0.034 0.000 0.295 72 I C -0.256 175.828 176.117 -0.055 0.000 1.049 72 I CA -1.077 60.183 61.300 -0.067 0.000 1.063 72 I CB 2.580 40.544 38.000 -0.060 0.000 1.248 72 I HN 0.153 nan 8.210 nan 0.000 0.424 73 V N 5.473 125.371 119.914 -0.025 0.000 2.450 73 V HA -0.014 4.127 4.120 0.034 0.000 0.281 73 V C 1.216 177.317 176.094 0.012 0.000 1.019 73 V CA 0.323 62.620 62.300 -0.006 0.000 1.062 73 V CB 0.609 32.432 31.823 -0.001 0.000 0.979 73 V HN 0.833 nan 8.190 nan 0.000 0.477 74 E N 3.454 123.678 120.200 0.039 0.000 2.102 74 E HA 0.002 4.373 4.350 0.034 0.000 0.190 74 E C 0.706 177.340 176.600 0.057 0.000 0.971 74 E CA 1.136 57.586 56.400 0.083 0.000 0.821 74 E CB 0.696 30.515 29.700 0.199 0.000 0.777 74 E HN 0.846 nan 8.360 nan 0.000 0.460 75 S N -0.350 115.376 115.700 0.043 0.000 2.578 75 S HA 0.514 5.004 4.470 0.034 0.000 0.272 75 S C -0.459 174.147 174.600 0.010 0.000 1.145 75 S CA -0.974 57.239 58.200 0.021 0.000 0.835 75 S CB 0.909 64.119 63.200 0.017 0.000 1.104 75 S HN 0.230 nan 8.310 nan 0.000 0.458 76 I N -0.426 120.141 120.570 -0.005 0.000 2.740 76 I HA 0.940 5.130 4.170 0.034 0.000 0.303 76 I C 0.540 176.638 176.117 -0.033 0.000 1.044 76 I CA -1.105 60.186 61.300 -0.016 0.000 1.064 76 I CB 1.500 39.487 38.000 -0.021 0.000 1.249 76 I HN 0.856 nan 8.210 nan 0.000 0.433 77 G N 2.319 111.091 108.800 -0.046 0.000 2.510 77 G HA2 0.279 4.259 3.960 0.034 0.000 0.280 77 G HA3 0.279 4.259 3.960 0.034 0.000 0.280 77 G C -0.324 174.504 174.900 -0.119 0.000 1.386 77 G CA -0.531 44.528 45.100 -0.068 0.000 1.047 77 G HN 0.698 nan 8.290 nan 0.000 0.527 78 E N -0.314 119.795 120.200 -0.151 0.000 2.392 78 E HA 0.313 4.683 4.350 0.034 0.000 0.264 78 E C 1.228 177.569 176.600 -0.432 0.000 1.024 78 E CA 0.940 57.215 56.400 -0.207 0.000 0.903 78 E CB 0.905 30.512 29.700 -0.156 0.000 0.963 78 E HN 0.999 nan 8.360 nan 0.000 0.432 79 G N 1.789 110.380 108.800 -0.349 0.000 2.189 79 G HA2 -0.313 3.667 3.960 0.034 0.000 0.267 79 G HA3 -0.313 3.667 3.960 0.034 0.000 0.267 79 G C 0.480 175.212 174.900 -0.280 0.000 0.975 79 G CA 0.466 45.315 45.100 -0.418 0.000 0.644 79 G HN 0.396 nan 8.290 nan 0.000 0.537 80 V N 1.484 121.270 119.914 -0.214 0.000 2.655 80 V HA 0.436 4.576 4.120 0.034 0.000 0.300 80 V C 1.622 177.702 176.094 -0.023 0.000 1.044 80 V CA 1.461 63.729 62.300 -0.054 0.000 1.095 80 V CB 1.249 33.047 31.823 -0.042 0.000 0.952 80 V HN 0.772 nan 8.190 nan 0.000 0.485 81 T N -1.348 113.214 114.554 0.013 0.000 3.010 81 T HA -0.053 4.317 4.350 0.034 0.000 0.252 81 T C 1.617 176.323 174.700 0.010 0.000 0.963 81 T CA 0.553 62.659 62.100 0.010 0.000 0.952 81 T CB -0.087 68.794 68.868 0.022 0.000 1.182 81 T HN 0.678 nan 8.240 nan 0.000 0.495 82 T N 1.936 116.499 114.554 0.015 0.000 2.915 82 T HA 0.170 4.540 4.350 0.034 0.000 0.269 82 T C 0.871 175.575 174.700 0.006 0.000 1.071 82 T CA 0.836 62.943 62.100 0.011 0.000 1.132 82 T CB -0.852 68.023 68.868 0.012 0.000 0.878 82 T HN 0.710 nan 8.240 nan 0.000 0.479 83 V N -1.659 118.258 119.914 0.004 0.000 3.040 83 V HA 0.817 4.957 4.120 0.034 0.000 0.312 83 V C -1.061 175.032 176.094 -0.002 0.000 1.115 83 V CA -1.721 60.580 62.300 0.001 0.000 0.998 83 V CB 2.318 34.142 31.823 0.001 0.000 1.042 83 V HN 0.286 nan 8.190 nan 0.000 0.433 84 R N 1.358 121.857 120.500 -0.001 0.000 2.837 84 R HA 0.630 4.991 4.340 0.034 0.000 0.271 84 R C -3.014 173.285 176.300 -0.001 0.000 0.993 84 R CA -2.101 53.997 56.100 -0.003 0.000 0.931 84 R CB 1.972 32.271 30.300 -0.002 0.000 1.206 84 R HN 0.463 nan 8.270 nan 0.000 0.474 85 P HA -0.011 nan 4.420 nan 0.000 0.267 85 P C 0.584 177.886 177.300 0.003 0.000 1.200 85 P CA 1.069 64.172 63.100 0.005 0.000 0.772 85 P CB 0.504 32.208 31.700 0.007 0.000 0.855 86 G N 1.118 109.920 108.800 0.002 0.000 2.195 86 G HA2 -0.185 3.796 3.960 0.034 0.000 0.246 86 G HA3 -0.185 3.796 3.960 0.034 0.000 0.246 86 G C -0.030 174.868 174.900 -0.004 0.000 0.984 86 G CA -0.287 44.813 45.100 -0.000 0.000 0.633 86 G HN 0.513 nan 8.290 nan 0.000 0.525 87 D N 1.218 121.615 120.400 -0.004 0.000 2.350 87 D HA 0.374 5.035 4.640 0.034 0.000 0.249 87 D C 0.587 176.882 176.300 -0.008 0.000 1.119 87 D CA 0.161 54.158 54.000 -0.004 0.000 0.886 87 D CB 0.792 41.591 40.800 -0.002 0.000 1.195 87 D HN 0.275 nan 8.370 nan 0.000 0.437 88 K N 1.280 121.676 120.400 -0.005 0.000 2.312 88 K HA 0.320 4.661 4.320 0.034 0.000 0.287 88 K C -0.160 176.438 176.600 -0.003 0.000 1.062 88 K CA -0.496 55.786 56.287 -0.007 0.000 0.934 88 K CB 0.983 33.483 32.500 -0.000 0.000 1.027 88 K HN 0.238 nan 8.250 nan 0.000 0.478 89 V N 0.707 120.615 119.914 -0.009 0.000 3.040 89 V HA 0.628 4.769 4.120 0.034 0.000 0.312 89 V C -0.521 175.572 176.094 -0.001 0.000 1.115 89 V CA -1.135 61.163 62.300 -0.003 0.000 0.998 89 V CB 1.845 33.664 31.823 -0.007 0.000 1.042 89 V HN 0.569 nan 8.190 nan 0.000 0.433 90 I N 2.414 122.989 120.570 0.010 0.000 2.436 90 I HA 0.504 4.695 4.170 0.034 0.000 0.289 90 I C -2.647 173.476 176.117 0.010 0.000 1.010 90 I CA -2.144 59.169 61.300 0.021 0.000 1.098 90 I CB 2.720 40.748 38.000 0.047 0.000 1.266 90 I HN 0.457 nan 8.210 nan 0.000 0.434 91 P HA 0.198 nan 4.420 nan 0.000 0.271 91 P C -1.006 176.284 177.300 -0.017 0.000 1.216 91 P CA -0.079 63.028 63.100 0.010 0.000 0.771 91 P CB 0.484 32.211 31.700 0.044 0.000 0.864 92 L N 4.590 125.760 121.223 -0.089 0.000 2.272 92 L HA 0.340 4.701 4.340 0.034 0.000 0.284 92 L C 1.301 178.024 176.870 -0.245 0.000 1.045 92 L CA -0.579 54.106 54.840 -0.258 0.000 0.842 92 L CB 0.100 41.995 42.059 -0.273 0.000 1.224 92 L HN 0.445 nan 8.230 nan 0.000 0.430 93 F N 0.170 119.984 119.950 -0.226 0.000 2.494 93 F HA 0.031 4.578 4.527 0.033 0.000 0.298 93 F C 0.612 176.294 175.800 -0.197 0.000 1.106 93 F CA 0.007 57.885 58.000 -0.204 0.000 1.452 93 F CB -0.473 38.404 39.000 -0.204 0.000 1.085 93 F HN 0.266 nan 8.300 nan 0.000 0.569 94 T N 3.375 117.483 114.554 -0.743 0.000 2.833 94 T HA 0.383 4.754 4.350 0.034 0.000 0.297 94 T C -2.612 171.891 174.700 -0.329 0.000 1.015 94 T CA -1.528 60.286 62.100 -0.477 0.000 0.963 94 T CB 1.794 70.316 68.868 -0.576 0.000 0.955 94 T HN -0.188 nan 8.240 nan 0.000 0.449 95 P HA 0.263 nan 4.420 nan 0.000 0.274 95 P C -0.521 176.714 177.300 -0.109 0.000 1.256 95 P CA -0.524 62.488 63.100 -0.146 0.000 0.795 95 P CB 0.588 32.211 31.700 -0.128 0.000 1.038 96 Q N 0.718 120.470 119.800 -0.080 0.000 3.484 96 Q HA 0.173 4.534 4.340 0.034 0.000 0.255 96 Q C 0.475 176.448 176.000 -0.044 0.000 0.909 96 Q CA -0.283 55.492 55.803 -0.046 0.000 0.774 96 Q CB -0.343 28.382 28.738 -0.022 0.000 1.431 96 Q HN 0.657 nan 8.270 nan 0.000 0.423 97 C N -0.346 118.921 119.300 -0.055 0.000 2.409 97 C HA 0.142 4.622 4.460 0.034 0.000 0.284 97 C C 1.744 176.711 174.990 -0.039 0.000 1.354 97 C CA 0.715 59.700 59.018 -0.055 0.000 1.787 97 C CB -1.345 26.355 27.740 -0.067 0.000 1.900 97 C HN 0.970 nan 8.230 nan 0.000 0.520 98 G N 0.652 109.436 108.800 -0.026 0.000 2.175 98 G HA2 -0.332 3.649 3.960 0.034 0.000 0.265 98 G HA3 -0.332 3.649 3.960 0.034 0.000 0.265 98 G C 0.854 175.744 174.900 -0.016 0.000 0.979 98 G CA 1.165 46.257 45.100 -0.014 0.000 0.663 98 G HN 0.702 nan 8.290 nan 0.000 0.533 99 K N -0.982 119.403 120.400 -0.025 0.000 2.362 99 K HA 0.231 4.572 4.320 0.034 0.000 0.203 99 K C 2.021 178.608 176.600 -0.022 0.000 1.198 99 K CA 0.373 56.645 56.287 -0.025 0.000 0.908 99 K CB -0.004 32.473 32.500 -0.037 0.000 1.236 99 K HN 0.717 nan 8.250 nan 0.000 0.487 100 C N 1.716 120.997 119.300 -0.031 0.000 2.775 100 C HA 0.175 4.656 4.460 0.034 0.000 0.391 100 C C 1.932 176.915 174.990 -0.012 0.000 1.295 100 C CA -0.586 58.413 59.018 -0.031 0.000 2.119 100 C CB 0.688 28.397 27.740 -0.052 0.000 2.705 100 C HN 0.568 nan 8.230 nan 0.000 0.710 101 R N 0.770 121.263 120.500 -0.011 0.000 2.112 101 R HA -0.129 4.231 4.340 0.034 0.000 0.242 101 R C 1.870 178.190 176.300 0.034 0.000 1.137 101 R CA 2.812 58.917 56.100 0.007 0.000 0.944 101 R CB -0.600 29.694 30.300 -0.010 0.000 0.857 101 R HN 0.815 nan 8.270 nan 0.000 0.435 102 V N 0.108 120.029 119.914 0.011 0.000 2.407 102 V HA -0.294 3.846 4.120 0.034 0.000 0.248 102 V C 2.546 178.691 176.094 0.084 0.000 1.055 102 V CA 1.724 64.046 62.300 0.037 0.000 1.049 102 V CB -0.567 31.260 31.823 0.007 0.000 0.662 102 V HN 0.549 nan 8.190 nan 0.000 0.455 103 C N -0.069 119.258 119.300 0.045 0.000 2.457 103 C HA -0.072 4.408 4.460 0.034 0.000 0.278 103 C C 2.639 177.662 174.990 0.056 0.000 1.309 103 C CA 0.580 59.624 59.018 0.044 0.000 1.735 103 C CB -0.913 26.833 27.740 0.010 0.000 1.992 103 C HN 0.530 nan 8.230 nan 0.000 0.493 104 K N -0.327 120.107 120.400 0.056 0.000 2.366 104 K HA -0.043 4.297 4.320 0.034 0.000 0.198 104 K C 0.905 177.546 176.600 0.068 0.000 1.044 104 K CA 0.248 56.564 56.287 0.048 0.000 0.973 104 K CB -0.211 32.310 32.500 0.036 0.000 0.767 104 K HN 0.658 nan 8.250 nan 0.000 0.475 105 H N 2.703 121.779 119.070 0.011 0.000 2.764 105 H HA 0.016 4.593 4.556 0.035 0.000 0.341 105 H C -1.677 173.663 175.328 0.021 0.000 1.072 105 H CA -1.285 54.772 56.048 0.015 0.000 1.444 105 H CB 1.411 31.184 29.762 0.018 0.000 1.458 105 H HN -0.091 nan 8.280 nan 0.000 0.572 106 P HA -0.114 nan 4.420 nan 0.000 0.220 106 P C 0.097 177.315 177.300 -0.137 0.000 1.148 106 P CA 1.333 64.273 63.100 -0.268 0.000 0.803 106 P CB 0.409 31.935 31.700 -0.290 0.000 0.782 107 E N -0.738 119.405 120.200 -0.095 0.000 2.758 107 E HA 0.264 4.635 4.350 0.034 0.000 0.215 107 E C 0.687 177.454 176.600 0.277 0.000 0.985 107 E CA -0.345 56.134 56.400 0.132 0.000 1.102 107 E CB 0.865 30.630 29.700 0.108 0.000 1.042 107 E HN 0.129 nan 8.360 nan 0.000 0.480 108 G N 1.329 110.373 108.800 0.406 0.000 2.412 108 G HA2 0.219 4.200 3.960 0.034 0.000 0.318 108 G HA3 0.219 4.200 3.960 0.034 0.000 0.318 108 G C 0.407 175.405 174.900 0.164 0.000 1.146 108 G CA -0.327 44.911 45.100 0.230 0.000 0.882 108 G HN 0.151 nan 8.290 nan 0.000 0.501 109 N N -0.092 118.697 118.700 0.150 0.000 2.028 109 N HA 0.007 4.767 4.740 0.034 0.000 0.230 109 N C -0.280 175.350 175.510 0.199 0.000 1.354 109 N CA -0.317 52.828 53.050 0.159 0.000 0.855 109 N CB 0.333 38.924 38.487 0.173 0.000 1.111 109 N HN 0.293 nan 8.380 nan 0.000 0.480 110 F N 3.712 123.666 119.950 0.007 0.000 2.678 110 F HA 0.312 4.861 4.527 0.036 0.000 0.358 110 F C 0.571 176.357 175.800 -0.024 0.000 1.256 110 F CA -1.559 56.434 58.000 -0.013 0.000 1.278 110 F CB -0.985 38.008 39.000 -0.013 0.000 1.681 110 F HN 0.114 nan 8.300 nan 0.000 0.661 111 C N 5.340 124.589 119.300 -0.085 0.000 2.563 111 C HA -0.011 4.469 4.460 0.034 0.000 0.411 111 C C 2.103 176.904 174.990 -0.316 0.000 1.386 111 C CA -0.328 58.597 59.018 -0.155 0.000 1.703 111 C CB -0.716 26.956 27.740 -0.113 0.000 2.596 111 C HN 0.878 nan 8.230 nan 0.000 0.605 112 L N 4.306 125.387 121.223 -0.236 0.000 2.353 112 L HA -0.090 4.270 4.340 0.034 0.000 0.220 112 L C 2.292 179.024 176.870 -0.231 0.000 1.133 112 L CA 1.193 55.883 54.840 -0.250 0.000 0.798 112 L CB -0.439 41.529 42.059 -0.152 0.000 0.922 112 L HN 0.699 nan 8.230 nan 0.000 0.445 113 K N 0.626 120.908 120.400 -0.196 0.000 2.525 113 K HA -0.003 4.338 4.320 0.034 0.000 0.192 113 K C 0.428 176.921 176.600 -0.179 0.000 1.029 113 K CA -0.016 56.175 56.287 -0.159 0.000 1.029 113 K CB -0.877 31.548 32.500 -0.126 0.000 0.814 113 K HN 0.551 nan 8.250 nan 0.000 0.503 114 N N 0.962 119.506 118.700 -0.261 0.000 2.273 114 N HA -0.125 4.636 4.740 0.034 0.000 0.227 114 N C -0.073 175.340 175.510 -0.161 0.000 1.292 114 N CA 0.257 53.161 53.050 -0.243 0.000 0.875 114 N CB 0.402 38.619 38.487 -0.449 0.000 1.105 114 N HN -0.191 nan 8.380 nan 0.000 0.434 115 D N -0.533 119.815 120.400 -0.087 0.000 2.696 115 D HA 0.166 4.826 4.640 0.034 0.000 0.269 115 D C 0.126 176.425 176.300 -0.001 0.000 1.319 115 D CA -0.323 53.648 54.000 -0.048 0.000 0.826 115 D CB -0.002 40.770 40.800 -0.047 0.000 1.086 115 D HN 0.512 nan 8.370 nan 0.000 0.481 116 L N -0.193 121.063 121.223 0.056 0.000 2.269 116 L HA 0.167 4.528 4.340 0.034 0.000 0.200 116 L C 2.057 179.025 176.870 0.162 0.000 1.069 116 L CA 1.395 56.326 54.840 0.150 0.000 0.804 116 L CB -0.441 41.819 42.059 0.335 0.000 0.987 116 L HN 0.112 nan 8.230 nan 0.000 0.468 117 S N -0.973 114.839 115.700 0.187 0.000 2.395 117 S HA 0.063 4.553 4.470 0.034 0.000 0.225 117 S C 0.922 175.561 174.600 0.064 0.000 1.027 117 S CA 0.509 58.795 58.200 0.144 0.000 0.965 117 S CB -0.196 63.111 63.200 0.178 0.000 0.812 117 S HN 0.239 nan 8.310 nan 0.000 0.482 118 M N 2.245 121.863 119.600 0.030 0.000 2.236 118 M HA 0.434 4.934 4.480 0.034 0.000 0.228 118 M C -3.212 173.092 176.300 0.007 0.000 0.906 118 M CA -2.291 53.016 55.300 0.011 0.000 0.761 118 M CB 0.568 33.163 32.600 -0.008 0.000 1.439 118 M HN -0.069 nan 8.290 nan 0.000 0.394 119 P HA 0.210 nan 4.420 nan 0.000 0.264 119 P C 0.570 177.870 177.300 -0.000 0.000 1.236 119 P CA 0.180 63.292 63.100 0.020 0.000 0.811 119 P CB 0.489 32.217 31.700 0.046 0.000 0.840 120 R N 2.808 123.310 120.500 0.003 0.000 2.173 120 R HA 0.128 4.489 4.340 0.034 0.000 0.208 120 R C 1.237 177.555 176.300 0.030 0.000 1.035 120 R CA 0.588 56.694 56.100 0.010 0.000 1.004 120 R CB -0.167 30.141 30.300 0.013 0.000 0.917 120 R HN 0.691 nan 8.270 nan 0.000 0.462 121 G N 2.200 111.034 108.800 0.057 0.000 2.314 121 G HA2 -0.284 3.697 3.960 0.034 0.000 0.292 121 G HA3 -0.284 3.697 3.960 0.034 0.000 0.292 121 G C 0.084 175.166 174.900 0.303 0.000 1.059 121 G CA 0.794 45.985 45.100 0.152 0.000 0.982 121 G HN 0.472 nan 8.290 nan 0.000 0.505 122 T N -3.785 110.849 114.554 0.133 0.000 2.618 122 T HA 0.801 5.171 4.350 0.034 0.000 0.293 122 T C 0.544 175.087 174.700 -0.261 0.000 1.093 122 T CA -1.025 61.067 62.100 -0.014 0.000 1.061 122 T CB 1.311 70.191 68.868 0.021 0.000 1.498 122 T HN 0.099 nan 8.240 nan 0.000 0.494 123 M N 0.807 120.185 119.600 -0.369 0.000 2.116 123 M HA 0.376 4.876 4.480 0.034 0.000 0.235 123 M C 1.601 177.801 176.300 -0.166 0.000 1.193 123 M CA -0.444 54.660 55.300 -0.327 0.000 0.959 123 M CB 0.180 32.595 32.600 -0.308 0.000 1.313 123 M HN 0.648 nan 8.290 nan 0.000 0.530 124 Q N 0.931 120.653 119.800 -0.130 0.000 2.230 124 Q HA -0.117 4.243 4.340 0.034 0.000 0.202 124 Q C 0.936 176.890 176.000 -0.077 0.000 0.963 124 Q CA 1.283 57.029 55.803 -0.094 0.000 0.866 124 Q CB -0.391 28.296 28.738 -0.085 0.000 0.931 124 Q HN 0.685 nan 8.270 nan 0.000 0.452 125 D N -1.235 119.119 120.400 -0.077 0.000 2.336 125 D HA 0.046 4.707 4.640 0.034 0.000 0.229 125 D C 1.022 177.294 176.300 -0.048 0.000 1.061 125 D CA 0.702 54.669 54.000 -0.056 0.000 0.875 125 D CB -0.290 40.483 40.800 -0.046 0.000 0.904 125 D HN 0.247 nan 8.370 nan 0.000 0.525 126 G N 0.205 108.972 108.800 -0.055 0.000 2.168 126 G HA2 -0.274 3.707 3.960 0.034 0.000 0.263 126 G HA3 -0.274 3.707 3.960 0.034 0.000 0.263 126 G C 0.436 175.323 174.900 -0.022 0.000 0.977 126 G CA 0.849 45.931 45.100 -0.030 0.000 0.659 126 G HN 0.826 nan 8.290 nan 0.000 0.533 127 T N -2.407 112.117 114.554 -0.050 0.000 2.932 127 T HA 0.775 5.145 4.350 0.034 0.000 0.289 127 T C 0.003 174.661 174.700 -0.070 0.000 1.039 127 T CA 0.273 62.350 62.100 -0.038 0.000 1.024 127 T CB 2.324 71.173 68.868 -0.032 0.000 1.090 127 T HN 0.823 nan 8.240 nan 0.000 0.496 128 S N -0.697 114.998 115.700 -0.009 0.000 2.722 128 S HA 0.543 5.034 4.470 0.034 0.000 0.292 128 S C 0.644 175.283 174.600 0.066 0.000 1.135 128 S CA -0.916 57.331 58.200 0.078 0.000 1.003 128 S CB 1.010 64.295 63.200 0.141 0.000 1.067 128 S HN 0.684 nan 8.310 nan 0.000 0.546 129 R N 0.238 120.810 120.500 0.119 0.000 2.369 129 R HA 0.252 4.612 4.340 0.034 0.000 0.210 129 R C -0.615 175.651 176.300 -0.057 0.000 0.881 129 R CA 0.181 56.243 56.100 -0.064 0.000 1.031 129 R CB -0.300 29.902 30.300 -0.163 0.000 1.184 129 R HN 0.489 nan 8.270 nan 0.000 0.581 130 F N 1.624 121.588 119.950 0.023 0.000 2.412 130 F HA 0.299 4.846 4.527 0.033 0.000 0.348 130 F C 0.665 176.451 175.800 -0.023 0.000 1.102 130 F CA -0.174 57.798 58.000 -0.048 0.000 1.196 130 F CB 0.903 39.814 39.000 -0.147 0.000 1.144 130 F HN -0.302 nan 8.300 nan 0.000 0.541 131 T N 1.910 116.592 114.554 0.214 0.000 2.916 131 T HA 0.528 4.898 4.350 0.034 0.000 0.298 131 T C -1.422 173.343 174.700 0.108 0.000 1.031 131 T CA -0.708 61.467 62.100 0.125 0.000 0.993 131 T CB 1.648 70.575 68.868 0.100 0.000 1.045 131 T HN 0.793 nan 8.240 nan 0.000 0.454 132 C N 3.869 123.240 119.300 0.117 0.000 2.871 132 C HA 0.571 5.051 4.460 0.034 0.000 0.378 132 C C 0.584 175.723 174.990 0.249 0.000 1.052 132 C CA -0.488 58.626 59.018 0.159 0.000 1.250 132 C CB -0.072 27.734 27.740 0.109 0.000 1.689 132 C HN 1.091 nan 8.230 nan 0.000 0.506 133 R N 3.677 124.296 120.500 0.199 0.000 3.953 133 R HA -0.207 4.153 4.340 0.034 0.000 0.340 133 R C 1.273 177.645 176.300 0.119 0.000 1.195 133 R CA 1.460 57.651 56.100 0.153 0.000 0.929 133 R CB -1.927 28.475 30.300 0.169 0.000 1.402 133 R HN 2.207 nan 8.270 nan 0.000 0.540 134 G N -0.207 108.660 108.800 0.113 0.000 2.253 134 G HA2 -0.369 3.611 3.960 0.034 0.000 0.251 134 G HA3 -0.369 3.611 3.960 0.034 0.000 0.251 134 G C 0.042 174.999 174.900 0.096 0.000 0.998 134 G CA 0.670 45.821 45.100 0.086 0.000 0.621 134 G HN 0.344 nan 8.290 nan 0.000 0.524 135 K N 1.666 122.151 120.400 0.141 0.000 2.258 135 K HA 0.482 4.823 4.320 0.034 0.000 0.284 135 K C -2.689 173.973 176.600 0.103 0.000 1.051 135 K CA -1.804 54.570 56.287 0.145 0.000 0.923 135 K CB 1.316 33.969 32.500 0.255 0.000 1.046 135 K HN 0.049 nan 8.250 nan 0.000 0.474 136 P HA 0.063 nan 4.420 nan 0.000 0.271 136 P C -0.600 176.672 177.300 -0.046 0.000 1.233 136 P CA -0.050 63.060 63.100 0.017 0.000 0.764 136 P CB 0.447 32.139 31.700 -0.013 0.000 0.825 137 I N 3.526 124.099 120.570 0.004 0.000 2.488 137 I HA 0.245 4.435 4.170 0.034 0.000 0.299 137 I C 1.111 177.259 176.117 0.052 0.000 0.984 137 I CA -0.634 60.642 61.300 -0.040 0.000 1.250 137 I CB 0.284 38.227 38.000 -0.095 0.000 1.389 137 I HN 0.450 nan 8.210 nan 0.000 0.488 138 H N 3.999 123.150 119.070 0.135 0.000 2.603 138 H HA 0.252 4.829 4.556 0.035 0.000 0.370 138 H C -0.032 175.464 175.328 0.280 0.000 1.225 138 H CA 0.105 56.281 56.048 0.213 0.000 1.410 138 H CB 0.671 30.524 29.762 0.152 0.000 1.495 138 H HN 0.430 nan 8.280 nan 0.000 0.602 139 H N 0.647 119.938 119.070 0.368 0.000 2.525 139 H HA 0.138 4.714 4.556 0.034 0.000 0.340 139 H C -0.928 174.601 175.328 0.335 0.000 1.168 139 H CA -0.535 55.708 56.048 0.324 0.000 1.247 139 H CB 1.547 31.390 29.762 0.136 0.000 1.568 139 H HN 0.348 nan 8.280 nan 0.000 0.536 140 F N 2.798 122.895 119.950 0.244 0.000 2.427 140 F HA 0.195 4.741 4.527 0.032 0.000 0.348 140 F C 0.393 176.266 175.800 0.121 0.000 1.125 140 F CA -1.033 57.047 58.000 0.133 0.000 0.989 140 F CB 0.019 39.063 39.000 0.073 0.000 1.165 140 F HN 0.595 nan 8.300 nan 0.000 0.442 141 L N 6.164 127.193 121.223 -0.324 0.000 3.976 141 L HA -0.315 4.045 4.340 0.034 0.000 0.418 141 L C 1.249 178.061 176.870 -0.097 0.000 1.177 141 L CA 0.905 55.557 54.840 -0.313 0.000 0.968 141 L CB -1.986 39.718 42.059 -0.591 0.000 1.933 141 L HN 1.149 nan 8.230 nan 0.000 0.976 142 G N -1.115 107.687 108.800 0.003 0.000 2.175 142 G HA2 -0.405 3.575 3.960 0.034 0.000 0.265 142 G HA3 -0.405 3.575 3.960 0.034 0.000 0.265 142 G C 0.737 175.681 174.900 0.073 0.000 0.979 142 G CA 1.488 46.600 45.100 0.020 0.000 0.663 142 G HN 0.669 nan 8.290 nan 0.000 0.533 143 T N -4.316 110.303 114.554 0.109 0.000 3.151 143 T HA 0.431 4.801 4.350 0.034 0.000 0.239 143 T C 1.362 176.188 174.700 0.210 0.000 0.979 143 T CA 1.210 63.390 62.100 0.132 0.000 1.194 143 T CB 0.051 68.991 68.868 0.120 0.000 0.982 143 T HN 1.321 nan 8.240 nan 0.000 0.428 144 S N 1.899 117.753 115.700 0.257 0.000 3.608 144 S HA -0.144 4.347 4.470 0.034 0.000 0.382 144 S C 0.897 175.628 174.600 0.218 0.000 0.945 144 S CA 0.731 59.112 58.200 0.301 0.000 1.256 144 S CB -2.146 61.343 63.200 0.481 0.000 0.913 144 S HN 1.064 nan 8.310 nan 0.000 0.518 145 T N -2.528 112.107 114.554 0.135 0.000 3.148 145 T HA 0.173 4.543 4.350 0.034 0.000 0.253 145 T C 0.498 175.397 174.700 0.332 0.000 1.134 145 T CA 0.083 62.271 62.100 0.147 0.000 1.051 145 T CB -0.315 68.627 68.868 0.123 0.000 0.959 145 T HN 0.358 nan 8.240 nan 0.000 0.525 146 F N 2.647 122.693 119.950 0.159 0.000 2.913 146 F HA 0.617 5.164 4.527 0.034 0.000 0.293 146 F C 0.868 176.711 175.800 0.073 0.000 1.223 146 F CA -1.512 56.618 58.000 0.217 0.000 1.393 146 F CB -1.200 37.947 39.000 0.245 0.000 1.102 146 F HN 0.213 nan 8.300 nan 0.000 0.524 147 S N -0.840 114.876 115.700 0.026 0.000 2.556 147 S HA 0.307 4.797 4.470 0.034 0.000 0.271 147 S C 0.662 175.070 174.600 -0.320 0.000 1.135 147 S CA -0.486 57.641 58.200 -0.121 0.000 0.858 147 S CB 1.526 64.685 63.200 -0.069 0.000 1.114 147 S HN 0.324 nan 8.310 nan 0.000 0.468 148 Q N 0.742 120.413 119.800 -0.214 0.000 2.224 148 Q HA 0.025 4.386 4.340 0.034 0.000 0.203 148 Q C -0.745 174.989 176.000 -0.443 0.000 0.970 148 Q CA 1.284 56.874 55.803 -0.355 0.000 0.865 148 Q CB 0.067 28.841 28.738 0.059 0.000 0.922 148 Q HN 0.633 nan 8.270 nan 0.000 0.445 149 Y N -1.431 118.782 120.300 -0.145 0.000 2.470 149 Y HA 0.386 4.956 4.550 0.034 0.000 0.341 149 Y C -0.308 175.641 175.900 0.083 0.000 1.021 149 Y CA -0.710 57.358 58.100 -0.053 0.000 1.025 149 Y CB 2.550 41.011 38.460 0.003 0.000 1.266 149 Y HN -0.323 nan 8.280 nan 0.000 0.448 150 T N 1.969 116.659 114.554 0.227 0.000 2.883 150 T HA 0.719 5.089 4.350 0.034 0.000 0.301 150 T C -1.936 172.849 174.700 0.142 0.000 1.158 150 T CA -0.556 61.708 62.100 0.273 0.000 1.007 150 T CB 1.158 70.185 68.868 0.266 0.000 1.186 150 T HN 0.316 nan 8.240 nan 0.000 0.499 151 V N 4.390 124.345 119.914 0.067 0.000 2.357 151 V HA 0.632 4.772 4.120 0.034 0.000 0.284 151 V C 0.096 176.215 176.094 0.042 0.000 1.018 151 V CA -0.655 61.666 62.300 0.036 0.000 0.841 151 V CB 1.111 32.929 31.823 -0.010 0.000 0.991 151 V HN 0.793 nan 8.190 nan 0.000 0.437 152 V N 1.023 120.952 119.914 0.025 0.000 2.628 152 V HA 0.634 4.775 4.120 0.034 0.000 0.306 152 V C -0.152 175.931 176.094 -0.019 0.000 1.045 152 V CA -0.846 61.459 62.300 0.008 0.000 0.905 152 V CB 1.895 33.729 31.823 0.019 0.000 0.997 152 V HN 0.717 nan 8.190 nan 0.000 0.436 153 D N 2.467 122.841 120.400 -0.042 0.000 2.399 153 D HA 0.035 4.695 4.640 0.034 0.000 0.241 153 D C 0.976 177.265 176.300 -0.019 0.000 1.133 153 D CA 0.446 54.424 54.000 -0.037 0.000 0.890 153 D CB 1.825 42.589 40.800 -0.059 0.000 1.201 153 D HN 0.943 nan 8.370 nan 0.000 0.432 154 E N 1.507 121.710 120.200 0.004 0.000 2.114 154 E HA -0.235 4.135 4.350 0.034 0.000 0.199 154 E C 2.017 178.612 176.600 -0.010 0.000 1.008 154 E CA 1.300 57.708 56.400 0.012 0.000 0.810 154 E CB -0.069 29.664 29.700 0.054 0.000 0.739 154 E HN 0.641 nan 8.360 nan 0.000 0.456 155 I N -1.974 118.580 120.570 -0.027 0.000 2.756 155 I HA -0.051 4.140 4.170 0.034 0.000 0.262 155 I C 1.292 177.373 176.117 -0.059 0.000 1.225 155 I CA 0.892 62.166 61.300 -0.044 0.000 1.472 155 I CB 0.158 38.123 38.000 -0.059 0.000 1.094 155 I HN -0.130 nan 8.210 nan 0.000 0.454 156 S N 0.927 116.593 115.700 -0.057 0.000 2.552 156 S HA 0.417 4.908 4.470 0.034 0.000 0.246 156 S C -0.073 174.495 174.600 -0.052 0.000 1.019 156 S CA -0.248 57.910 58.200 -0.071 0.000 1.045 156 S CB 0.121 63.284 63.200 -0.063 0.000 0.784 156 S HN 0.343 nan 8.310 nan 0.000 0.453 157 V N 0.879 120.769 119.914 -0.041 0.000 2.891 157 V HA 0.839 4.980 4.120 0.034 0.000 0.304 157 V C -1.692 174.390 176.094 -0.020 0.000 1.171 157 V CA -0.596 61.688 62.300 -0.026 0.000 0.943 157 V CB 1.808 33.624 31.823 -0.012 0.000 1.037 157 V HN 0.230 nan 8.190 nan 0.000 0.427 158 A N 5.498 128.310 122.820 -0.013 0.000 2.371 158 A HA 0.743 5.083 4.320 0.034 0.000 0.311 158 A C -0.709 176.879 177.584 0.006 0.000 1.068 158 A CA -0.799 51.236 52.037 -0.002 0.000 0.744 158 A CB 1.584 20.586 19.000 0.003 0.000 1.239 158 A HN 0.902 nan 8.150 nan 0.000 0.435 159 K N 3.604 124.009 120.400 0.007 0.000 2.316 159 K HA 0.448 4.788 4.320 0.034 0.000 0.289 159 K C -0.164 176.445 176.600 0.015 0.000 1.070 159 K CA -0.227 56.065 56.287 0.009 0.000 0.928 159 K CB 0.048 32.552 32.500 0.007 0.000 1.039 159 K HN 0.703 nan 8.250 nan 0.000 0.480 160 I N -0.330 120.250 120.570 0.017 0.000 3.062 160 I HA 0.394 4.584 4.170 0.034 0.000 0.316 160 I C -0.032 176.097 176.117 0.021 0.000 1.041 160 I CA -1.102 60.213 61.300 0.025 0.000 1.069 160 I CB 0.942 38.962 38.000 0.033 0.000 1.300 160 I HN 0.496 nan 8.210 nan 0.000 0.518 161 D N 1.248 121.663 120.400 0.025 0.000 2.472 161 D HA 0.187 4.847 4.640 0.034 0.000 0.237 161 D C 1.034 177.343 176.300 0.015 0.000 1.141 161 D CA 0.731 54.742 54.000 0.019 0.000 0.875 161 D CB 1.445 42.257 40.800 0.020 0.000 1.192 161 D HN 0.684 nan 8.370 nan 0.000 0.450 162 A N 3.157 125.982 122.820 0.009 0.000 2.121 162 A HA 0.082 4.422 4.320 0.034 0.000 0.218 162 A C 1.656 179.244 177.584 0.006 0.000 1.154 162 A CA 1.366 53.407 52.037 0.006 0.000 0.679 162 A CB -0.254 18.747 19.000 0.002 0.000 0.795 162 A HN 0.560 nan 8.150 nan 0.000 0.458 163 A N -0.215 122.610 122.820 0.007 0.000 2.507 163 A HA 0.486 4.826 4.320 0.034 0.000 0.270 163 A C 0.544 178.138 177.584 0.017 0.000 1.318 163 A CA -0.092 51.948 52.037 0.005 0.000 0.924 163 A CB -0.224 18.773 19.000 -0.006 0.000 1.061 163 A HN 0.219 nan 8.150 nan 0.000 0.516 164 S N 3.025 118.743 115.700 0.030 0.000 2.489 164 S HA 0.368 4.859 4.470 0.034 0.000 0.277 164 S C -2.548 172.085 174.600 0.055 0.000 1.230 164 S CA -0.905 57.329 58.200 0.057 0.000 1.053 164 S CB 0.700 63.934 63.200 0.057 0.000 0.955 164 S HN 0.372 nan 8.310 nan 0.000 0.488 165 P HA 0.122 nan 4.420 nan 0.000 0.263 165 P C 0.720 178.049 177.300 0.049 0.000 1.601 165 P CA -0.135 63.007 63.100 0.070 0.000 1.161 165 P CB -0.063 31.703 31.700 0.110 0.000 1.730 166 L N 2.103 123.344 121.223 0.030 0.000 2.151 166 L HA -0.232 4.128 4.340 0.034 0.000 0.215 166 L C 2.382 179.265 176.870 0.020 0.000 1.084 166 L CA 1.742 56.594 54.840 0.019 0.000 0.764 166 L CB -0.936 41.132 42.059 0.013 0.000 0.891 166 L HN 0.336 nan 8.230 nan 0.000 0.435 167 E N 0.730 120.947 120.200 0.028 0.000 2.478 167 E HA -0.156 4.215 4.350 0.034 0.000 0.198 167 E C 1.336 177.941 176.600 0.008 0.000 1.046 167 E CA 0.815 57.233 56.400 0.030 0.000 0.870 167 E CB 0.060 29.781 29.700 0.035 0.000 0.818 167 E HN 0.578 nan 8.360 nan 0.000 0.527 168 K N 0.446 120.836 120.400 -0.016 0.000 2.380 168 K HA 0.078 4.418 4.320 0.034 0.000 0.200 168 K C 2.148 178.618 176.600 -0.216 0.000 1.201 168 K CA 0.809 57.048 56.287 -0.080 0.000 0.916 168 K CB 0.406 32.898 32.500 -0.014 0.000 1.187 168 K HN 0.064 nan 8.250 nan 0.000 0.498 169 V N 0.705 120.493 119.914 -0.211 0.000 3.141 169 V HA -0.150 3.990 4.120 0.034 0.000 0.265 169 V C 2.305 178.347 176.094 -0.086 0.000 1.126 169 V CA 1.088 63.241 62.300 -0.246 0.000 1.141 169 V CB -1.537 30.201 31.823 -0.142 0.000 0.743 169 V HN 0.455 nan 8.190 nan 0.000 0.492 170 C N -0.508 118.771 119.300 -0.034 0.000 2.422 170 C HA 0.021 4.502 4.460 0.034 0.000 0.286 170 C C 2.350 177.372 174.990 0.053 0.000 1.412 170 C CA 0.424 59.458 59.018 0.027 0.000 1.786 170 C CB -1.949 25.817 27.740 0.044 0.000 1.835 170 C HN 0.580 nan 8.230 nan 0.000 0.533 171 L N 0.668 121.900 121.223 0.014 0.000 2.201 171 L HA -0.003 4.357 4.340 0.034 0.000 0.212 171 L C 2.648 179.623 176.870 0.175 0.000 1.105 171 L CA 1.263 56.143 54.840 0.067 0.000 0.775 171 L CB -0.473 41.585 42.059 -0.001 0.000 0.913 171 L HN 0.335 nan 8.230 nan 0.000 0.440 172 I N -0.133 120.522 120.570 0.141 0.000 3.001 172 I HA -0.102 4.089 4.170 0.034 0.000 0.268 172 I C 2.418 178.758 176.117 0.370 0.000 1.267 172 I CA 0.774 62.233 61.300 0.265 0.000 1.472 172 I CB -0.636 37.459 38.000 0.157 0.000 1.089 172 I HN 0.238 nan 8.210 nan 0.000 0.468 173 G N -0.273 108.710 108.800 0.305 0.000 2.471 173 G HA2 -0.184 3.797 3.960 0.034 0.000 0.219 173 G HA3 -0.184 3.797 3.960 0.034 0.000 0.219 173 G C 1.179 176.436 174.900 0.595 0.000 1.125 173 G CA 1.051 46.357 45.100 0.342 0.000 0.775 173 G HN 0.511 nan 8.290 nan 0.000 0.548 174 C N -2.936 116.728 119.300 0.606 0.000 3.356 174 C HA 0.471 4.952 4.460 0.034 0.000 0.137 174 C C 2.795 178.046 174.990 0.436 0.000 2.678 174 C CA 1.470 60.931 59.018 0.738 0.000 0.844 174 C CB -0.482 27.599 27.740 0.568 0.000 1.389 174 C HN 0.547 nan 8.230 nan 0.000 0.671 175 G N 1.652 110.622 108.800 0.283 0.000 2.864 175 G HA2 -0.426 3.555 3.960 0.034 0.000 0.250 175 G HA3 -0.426 3.555 3.960 0.034 0.000 0.250 175 G C 1.233 176.237 174.900 0.173 0.000 1.154 175 G CA 2.199 47.415 45.100 0.194 0.000 0.755 175 G HN 0.900 nan 8.290 nan 0.000 0.697 176 F N 1.912 121.890 119.950 0.046 0.000 2.010 176 F HA -0.120 4.428 4.527 0.036 0.000 0.296 176 F C 3.055 178.842 175.800 -0.023 0.000 1.146 176 F CA 2.548 60.535 58.000 -0.021 0.000 1.181 176 F CB -0.809 38.129 39.000 -0.104 0.000 0.965 176 F HN 0.189 nan 8.300 nan 0.000 0.480 177 S N 0.076 115.608 115.700 -0.280 0.000 2.380 177 S HA -0.269 4.222 4.470 0.034 0.000 0.229 177 S C 1.903 176.316 174.600 -0.311 0.000 1.043 177 S CA 1.905 59.868 58.200 -0.395 0.000 1.038 177 S CB -0.961 62.063 63.200 -0.292 0.000 0.872 177 S HN 0.596 nan 8.310 nan 0.000 0.456 178 T N 1.524 115.970 114.554 -0.179 0.000 2.595 178 T HA -0.101 4.269 4.350 0.034 0.000 0.264 178 T C 2.095 176.684 174.700 -0.186 0.000 1.058 178 T CA 1.526 63.563 62.100 -0.104 0.000 1.166 178 T CB -1.095 67.839 68.868 0.110 0.000 0.863 178 T HN 0.561 nan 8.240 nan 0.000 0.415 179 G N -0.387 108.315 108.800 -0.163 0.000 2.418 179 G HA2 -0.243 3.738 3.960 0.034 0.000 0.217 179 G HA3 -0.243 3.738 3.960 0.034 0.000 0.217 179 G C 1.436 176.149 174.900 -0.311 0.000 1.158 179 G CA 0.785 45.761 45.100 -0.207 0.000 0.771 179 G HN 0.503 nan 8.290 nan 0.000 0.545 180 Y N 1.851 121.818 120.300 -0.555 0.000 2.145 180 Y HA -0.031 4.539 4.550 0.034 0.000 0.286 180 Y C 2.836 178.473 175.900 -0.438 0.000 1.145 180 Y CA 1.632 59.391 58.100 -0.569 0.000 1.148 180 Y CB -0.525 37.306 38.460 -1.048 0.000 0.981 180 Y HN 0.136 nan 8.280 nan 0.000 0.507 181 G N -1.418 107.124 108.800 -0.431 0.000 2.402 181 G HA2 -0.231 3.749 3.960 0.034 0.000 0.216 181 G HA3 -0.231 3.749 3.960 0.034 0.000 0.216 181 G C 1.859 176.416 174.900 -0.572 0.000 1.162 181 G CA 1.023 45.594 45.100 -0.882 0.000 0.777 181 G HN 0.425 nan 8.290 nan 0.000 0.539 182 S N 1.038 116.506 115.700 -0.386 0.000 2.387 182 S HA -0.099 4.391 4.470 0.034 0.000 0.230 182 S C 2.672 177.242 174.600 -0.048 0.000 1.035 182 S CA 1.434 59.534 58.200 -0.165 0.000 1.014 182 S CB -0.302 62.853 63.200 -0.075 0.000 0.836 182 S HN 0.614 nan 8.310 nan 0.000 0.466 183 A N 1.072 123.721 122.820 -0.284 0.000 1.861 183 A HA 0.071 4.411 4.320 0.034 0.000 0.212 183 A C 2.402 179.821 177.584 -0.274 0.000 1.199 183 A CA 1.295 53.178 52.037 -0.256 0.000 0.613 183 A CB -0.818 17.854 19.000 -0.547 0.000 0.846 183 A HN 0.532 nan 8.150 nan 0.000 0.446 184 V N -2.351 117.308 119.914 -0.426 0.000 2.951 184 V HA 0.083 4.223 4.120 0.034 0.000 0.255 184 V C 1.838 177.776 176.094 -0.259 0.000 1.088 184 V CA 2.290 64.368 62.300 -0.371 0.000 1.109 184 V CB -0.346 31.184 31.823 -0.487 0.000 0.724 184 V HN 0.523 nan 8.190 nan 0.000 0.471 185 K N -0.171 120.048 120.400 -0.302 0.000 2.309 185 K HA 0.204 4.544 4.320 0.034 0.000 0.210 185 K C 1.948 178.440 176.600 -0.180 0.000 1.114 185 K CA 1.051 57.190 56.287 -0.247 0.000 0.912 185 K CB 0.615 32.874 32.500 -0.401 0.000 1.198 185 K HN 0.270 nan 8.250 nan 0.000 0.471 186 V N 1.590 121.386 119.914 -0.195 0.000 2.307 186 V HA -0.164 3.976 4.120 0.034 0.000 0.245 186 V C 2.358 178.435 176.094 -0.029 0.000 1.045 186 V CA 2.223 64.464 62.300 -0.098 0.000 1.024 186 V CB -0.470 31.301 31.823 -0.088 0.000 0.651 186 V HN 0.480 nan 8.190 nan 0.000 0.449 187 A N -1.526 121.291 122.820 -0.005 0.000 1.943 187 A HA 0.050 4.390 4.320 0.034 0.000 0.213 187 A C 1.151 178.693 177.584 -0.070 0.000 1.181 187 A CA 0.671 52.722 52.037 0.023 0.000 0.653 187 A CB -0.121 18.909 19.000 0.051 0.000 0.833 187 A HN 0.546 nan 8.150 nan 0.000 0.451 188 K N -0.482 119.815 120.400 -0.173 0.000 3.353 188 K HA -0.094 4.247 4.320 0.034 0.000 0.272 188 K C -0.584 175.753 176.600 -0.440 0.000 1.071 188 K CA 0.283 56.446 56.287 -0.208 0.000 0.789 188 K CB -2.228 30.229 32.500 -0.073 0.000 1.325 188 K HN 0.244 nan 8.250 nan 0.000 0.464 189 V N 1.720 121.228 119.914 -0.678 0.000 2.584 189 V HA -0.080 4.060 4.120 0.034 0.000 0.303 189 V C 1.501 177.335 176.094 -0.434 0.000 1.035 189 V CA 0.935 62.623 62.300 -1.021 0.000 1.172 189 V CB 0.525 32.022 31.823 -0.543 0.000 0.896 189 V HN 0.555 nan 8.190 nan 0.000 0.486 190 T N 2.714 117.151 114.554 -0.195 0.000 2.847 190 T HA 0.336 4.706 4.350 0.034 0.000 0.279 190 T C -0.127 174.601 174.700 0.047 0.000 0.984 190 T CA -0.707 61.420 62.100 0.044 0.000 0.988 190 T CB 1.048 70.034 68.868 0.198 0.000 1.040 190 T HN 0.698 nan 8.240 nan 0.000 0.528 191 Q N 0.048 119.872 119.800 0.040 0.000 2.293 191 Q HA 0.414 4.774 4.340 0.034 0.000 0.263 191 Q C 1.088 177.120 176.000 0.055 0.000 1.002 191 Q CA 0.640 56.465 55.803 0.037 0.000 0.910 191 Q CB -0.097 28.656 28.738 0.024 0.000 1.185 191 Q HN 1.246 nan 8.270 nan 0.000 0.401 192 G N 2.701 111.537 108.800 0.060 0.000 2.157 192 G HA2 -0.272 3.708 3.960 0.034 0.000 0.239 192 G HA3 -0.272 3.708 3.960 0.034 0.000 0.239 192 G C 0.013 174.966 174.900 0.087 0.000 0.982 192 G CA 0.232 45.369 45.100 0.061 0.000 0.650 192 G HN 0.801 nan 8.290 nan 0.000 0.527 193 S N -0.638 115.144 115.700 0.137 0.000 2.645 193 S HA 0.691 5.181 4.470 0.034 0.000 0.266 193 S C 0.082 174.786 174.600 0.173 0.000 1.258 193 S CA 0.265 58.584 58.200 0.198 0.000 0.990 193 S CB 1.868 65.321 63.200 0.421 0.000 0.967 193 S HN 0.483 nan 8.310 nan 0.000 0.556 194 T N 1.253 115.910 114.554 0.171 0.000 2.788 194 T HA 0.471 4.841 4.350 0.034 0.000 0.296 194 T C -0.472 174.343 174.700 0.191 0.000 1.009 194 T CA -0.424 61.758 62.100 0.137 0.000 0.949 194 T CB -0.236 68.681 68.868 0.082 0.000 0.946 194 T HN 0.727 nan 8.240 nan 0.000 0.453 195 C N 3.014 122.443 119.300 0.214 0.000 2.366 195 C HA 0.912 5.393 4.460 0.034 0.000 0.345 195 C C 0.630 175.758 174.990 0.229 0.000 1.209 195 C CA -0.832 58.360 59.018 0.291 0.000 2.050 195 C CB 0.472 28.433 27.740 0.369 0.000 2.359 195 C HN 0.957 nan 8.230 nan 0.000 0.527 196 A N 2.241 125.227 122.820 0.277 0.000 2.363 196 A HA 0.660 5.000 4.320 0.034 0.000 0.296 196 A C -0.916 176.914 177.584 0.411 0.000 1.237 196 A CA -0.217 51.972 52.037 0.253 0.000 0.773 196 A CB 0.553 19.698 19.000 0.243 0.000 1.153 196 A HN 0.707 nan 8.150 nan 0.000 0.473 197 V N 3.320 123.417 119.914 0.306 0.000 2.350 197 V HA 0.357 4.497 4.120 0.034 0.000 0.276 197 V C -0.817 175.433 176.094 0.261 0.000 1.028 197 V CA -0.199 62.310 62.300 0.348 0.000 0.860 197 V CB 0.504 32.428 31.823 0.169 0.000 0.990 197 V HN 0.685 nan 8.190 nan 0.000 0.453 198 F N 3.263 123.306 119.950 0.154 0.000 2.411 198 F HA 0.690 5.242 4.527 0.042 0.000 0.355 198 F C 0.913 176.785 175.800 0.121 0.000 1.117 198 F CA -0.070 58.003 58.000 0.121 0.000 1.139 198 F CB 1.198 40.267 39.000 0.114 0.000 1.120 198 F HN 0.753 nan 8.300 nan 0.000 0.493 199 G N 4.281 113.197 108.800 0.194 0.000 3.322 199 G HA2 -0.120 3.861 3.960 0.034 0.000 0.686 199 G HA3 -0.120 3.861 3.960 0.034 0.000 0.686 199 G C -0.980 173.999 174.900 0.132 0.000 1.015 199 G CA -1.089 44.111 45.100 0.167 0.000 0.826 199 G HN 0.695 nan 8.290 nan 0.000 0.538 200 L N 2.835 124.132 121.223 0.124 0.000 3.030 200 L HA 0.530 4.891 4.340 0.034 0.000 0.252 200 L C 1.367 178.296 176.870 0.099 0.000 1.316 200 L CA 0.005 54.914 54.840 0.114 0.000 0.975 200 L CB 0.252 42.402 42.059 0.151 0.000 1.357 200 L HN 0.773 nan 8.230 nan 0.000 0.534 201 G N -0.649 108.204 108.800 0.089 0.000 2.671 201 G HA2 0.424 4.405 3.960 0.034 0.000 0.275 201 G HA3 0.424 4.405 3.960 0.034 0.000 0.275 201 G C 0.950 175.892 174.900 0.071 0.000 1.368 201 G CA 0.144 45.288 45.100 0.073 0.000 1.044 201 G HN 0.248 nan 8.290 nan 0.000 0.543 202 G N -0.183 108.655 108.800 0.063 0.000 2.469 202 G HA2 -0.001 3.979 3.960 0.034 0.000 0.219 202 G HA3 -0.001 3.979 3.960 0.034 0.000 0.219 202 G C 1.917 176.866 174.900 0.083 0.000 1.150 202 G CA 2.050 47.193 45.100 0.073 0.000 0.763 202 G HN 0.923 nan 8.290 nan 0.000 0.561 203 A N 0.849 123.713 122.820 0.074 0.000 1.855 203 A HA 0.208 4.548 4.320 0.034 0.000 0.215 203 A C 2.770 180.375 177.584 0.034 0.000 1.191 203 A CA 2.091 54.165 52.037 0.061 0.000 0.613 203 A CB -1.245 17.798 19.000 0.071 0.000 0.829 203 A HN 0.577 nan 8.150 nan 0.000 0.442 204 G N 0.028 108.859 108.800 0.052 0.000 2.476 204 G HA2 -0.244 3.737 3.960 0.034 0.000 0.218 204 G HA3 -0.244 3.737 3.960 0.034 0.000 0.218 204 G C 1.558 176.468 174.900 0.018 0.000 1.164 204 G CA 1.169 46.294 45.100 0.041 0.000 0.768 204 G HN 0.425 nan 8.290 nan 0.000 0.560 205 L N 0.760 122.014 121.223 0.051 0.000 2.079 205 L HA -0.120 4.240 4.340 0.034 0.000 0.210 205 L C 3.166 180.076 176.870 0.067 0.000 1.081 205 L CA 1.301 56.179 54.840 0.063 0.000 0.752 205 L CB -0.322 41.789 42.059 0.086 0.000 0.896 205 L HN 0.200 nan 8.230 nan 0.000 0.433 206 S N -0.733 115.008 115.700 0.067 0.000 2.402 206 S HA -0.108 4.382 4.470 0.034 0.000 0.229 206 S C 2.011 176.586 174.600 -0.041 0.000 1.021 206 S CA 0.940 59.188 58.200 0.081 0.000 0.974 206 S CB -0.091 63.137 63.200 0.047 0.000 0.800 206 S HN 0.183 nan 8.310 nan 0.000 0.484 207 V N 2.138 121.960 119.914 -0.153 0.000 2.407 207 V HA -0.137 4.003 4.120 0.034 0.000 0.248 207 V C 2.020 177.918 176.094 -0.326 0.000 1.055 207 V CA 1.356 63.425 62.300 -0.384 0.000 1.049 207 V CB -0.677 30.820 31.823 -0.543 0.000 0.662 207 V HN 0.468 nan 8.190 nan 0.000 0.455 208 I N -0.618 119.866 120.570 -0.145 0.000 2.252 208 I HA -0.279 3.912 4.170 0.034 0.000 0.245 208 I C 2.487 178.601 176.117 -0.004 0.000 1.102 208 I CA 1.726 62.989 61.300 -0.061 0.000 1.385 208 I CB -0.291 37.711 38.000 0.003 0.000 1.064 208 I HN 0.278 nan 8.210 nan 0.000 0.414 209 M N 0.221 119.865 119.600 0.073 0.000 2.279 209 M HA -0.112 4.389 4.480 0.034 0.000 0.264 209 M C 2.223 178.638 176.300 0.192 0.000 1.062 209 M CA 1.697 57.119 55.300 0.203 0.000 1.099 209 M CB -0.664 32.149 32.600 0.354 0.000 1.394 209 M HN 0.361 nan 8.290 nan 0.000 0.426 210 G N -0.398 108.374 108.800 -0.047 0.000 2.404 210 G HA2 -0.145 3.835 3.960 0.034 0.000 0.213 210 G HA3 -0.145 3.835 3.960 0.034 0.000 0.213 210 G C 1.484 176.219 174.900 -0.276 0.000 1.189 210 G CA 0.631 45.484 45.100 -0.412 0.000 0.796 210 G HN 0.462 nan 8.290 nan 0.000 0.532 211 C N 0.566 119.743 119.300 -0.205 0.000 2.413 211 C HA 0.015 4.496 4.460 0.034 0.000 0.276 211 C C 2.724 177.687 174.990 -0.046 0.000 1.248 211 C CA 1.192 60.146 59.018 -0.107 0.000 1.742 211 C CB -0.549 27.174 27.740 -0.028 0.000 2.017 211 C HN 0.478 nan 8.230 nan 0.000 0.481 212 K N 1.883 122.277 120.400 -0.010 0.000 2.057 212 K HA -0.061 4.279 4.320 0.034 0.000 0.207 212 K C 1.987 178.613 176.600 0.043 0.000 1.049 212 K CA 1.944 58.251 56.287 0.034 0.000 0.931 212 K CB -0.529 32.010 32.500 0.065 0.000 0.714 212 K HN 0.395 nan 8.250 nan 0.000 0.440 213 A N 0.046 122.895 122.820 0.049 0.000 2.014 213 A HA 0.120 4.461 4.320 0.034 0.000 0.218 213 A C 2.226 179.813 177.584 0.004 0.000 1.163 213 A CA 1.463 53.546 52.037 0.076 0.000 0.652 213 A CB -0.670 18.433 19.000 0.173 0.000 0.808 213 A HN 0.391 nan 8.150 nan 0.000 0.449 214 A N -1.801 120.979 122.820 -0.068 0.000 2.066 214 A HA 0.375 4.716 4.320 0.034 0.000 0.218 214 A C 1.825 179.387 177.584 -0.036 0.000 1.157 214 A CA 1.519 53.504 52.037 -0.086 0.000 0.670 214 A CB -0.637 18.265 19.000 -0.164 0.000 0.804 214 A HN 1.790 nan 8.150 nan 0.000 0.453 215 G N -2.445 106.350 108.800 -0.008 0.000 2.168 215 G HA2 0.183 4.163 3.960 0.034 0.000 0.197 215 G HA3 0.183 4.163 3.960 0.034 0.000 0.197 215 G C 0.359 175.276 174.900 0.028 0.000 0.997 215 G CA 0.062 45.171 45.100 0.015 0.000 0.658 215 G HN 1.541 nan 8.290 nan 0.000 0.513 216 A N 0.457 123.293 122.820 0.026 0.000 2.553 216 A HA 0.634 4.974 4.320 0.034 0.000 0.258 216 A C 1.753 179.373 177.584 0.060 0.000 1.069 216 A CA 1.294 53.368 52.037 0.062 0.000 0.767 216 A CB 0.276 19.320 19.000 0.074 0.000 0.997 216 A HN 1.833 nan 8.150 nan 0.000 0.512 217 A N 3.145 126.004 122.820 0.065 0.000 2.015 217 A HA 0.083 4.423 4.320 0.034 0.000 0.219 217 A C 1.392 179.006 177.584 0.050 0.000 1.163 217 A CA 1.468 53.536 52.037 0.051 0.000 0.646 217 A CB -0.021 19.008 19.000 0.048 0.000 0.806 217 A HN 0.824 nan 8.150 nan 0.000 0.448 218 R N -1.276 119.262 120.500 0.063 0.000 2.744 218 R HA 0.717 5.077 4.340 0.034 0.000 0.279 218 R C -1.935 174.408 176.300 0.071 0.000 0.977 218 R CA -0.581 55.552 56.100 0.056 0.000 0.906 218 R CB 1.290 31.621 30.300 0.051 0.000 1.197 218 R HN 0.208 nan 8.270 nan 0.000 0.463 219 I N 5.752 126.353 120.570 0.051 0.000 2.563 219 I HA 0.267 4.457 4.170 0.034 0.000 0.281 219 I C -0.791 175.339 176.117 0.022 0.000 1.110 219 I CA -0.395 60.941 61.300 0.060 0.000 1.073 219 I CB 1.760 39.790 38.000 0.050 0.000 1.215 219 I HN 0.466 nan 8.210 nan 0.000 0.460 220 I N 4.986 125.569 120.570 0.021 0.000 2.312 220 I HA 0.390 4.580 4.170 0.034 0.000 0.291 220 I C 0.996 177.074 176.117 -0.064 0.000 1.031 220 I CA -0.165 61.110 61.300 -0.042 0.000 1.293 220 I CB 1.096 39.069 38.000 -0.046 0.000 1.403 220 I HN 0.564 nan 8.210 nan 0.000 0.484 221 G N 5.717 114.440 108.800 -0.129 0.000 2.356 221 G HA2 0.562 4.543 3.960 0.034 0.000 0.298 221 G HA3 0.562 4.543 3.960 0.034 0.000 0.298 221 G C -0.689 174.071 174.900 -0.232 0.000 1.145 221 G CA -0.303 44.718 45.100 -0.133 0.000 0.850 221 G HN 0.369 nan 8.290 nan 0.000 0.487 222 V N 2.872 122.646 119.914 -0.233 0.000 2.487 222 V HA 0.584 4.724 4.120 0.034 0.000 0.298 222 V C -0.828 175.222 176.094 -0.074 0.000 1.028 222 V CA -0.675 61.441 62.300 -0.307 0.000 0.860 222 V CB 1.773 33.080 31.823 -0.861 0.000 0.991 222 V HN 0.798 nan 8.190 nan 0.000 0.427 223 D N 2.490 122.967 120.400 0.129 0.000 2.769 223 D HA 0.318 4.978 4.640 0.034 0.000 0.219 223 D C 0.419 176.842 176.300 0.205 0.000 1.245 223 D CA -0.463 53.662 54.000 0.208 0.000 0.801 223 D CB 2.416 43.402 40.800 0.310 0.000 1.598 223 D HN 0.510 nan 8.370 nan 0.000 0.485 224 I N -0.302 120.335 120.570 0.113 0.000 3.564 224 I HA 0.235 4.425 4.170 0.034 0.000 0.294 224 I C 0.391 176.506 176.117 -0.003 0.000 1.289 224 I CA 0.065 61.409 61.300 0.074 0.000 1.325 224 I CB -0.025 38.017 38.000 0.069 0.000 1.039 224 I HN -0.045 nan 8.210 nan 0.000 0.474 225 N N 2.610 121.281 118.700 -0.049 0.000 2.558 225 N HA 0.171 4.932 4.740 0.034 0.000 0.242 225 N C 0.666 175.927 175.510 -0.415 0.000 0.979 225 N CA -0.498 52.464 53.050 -0.145 0.000 0.931 225 N CB 1.121 39.566 38.487 -0.071 0.000 1.122 225 N HN 0.293 nan 8.380 nan 0.000 0.508 226 K N 1.411 121.454 120.400 -0.596 0.000 2.211 226 K HA -0.108 4.233 4.320 0.034 0.000 0.204 226 K C 0.316 176.392 176.600 -0.873 0.000 1.047 226 K CA 0.997 56.550 56.287 -1.223 0.000 0.935 226 K CB 0.238 32.349 32.500 -0.648 0.000 0.728 226 K HN 0.324 nan 8.250 nan 0.000 0.452 227 D N 1.510 121.672 120.400 -0.396 0.000 2.221 227 D HA -0.113 4.548 4.640 0.034 0.000 0.204 227 D C 1.404 177.641 176.300 -0.105 0.000 0.982 227 D CA 0.988 54.876 54.000 -0.186 0.000 0.857 227 D CB 0.028 40.768 40.800 -0.099 0.000 0.934 227 D HN 0.132 nan 8.370 nan 0.000 0.475 228 K N 0.194 120.528 120.400 -0.111 0.000 2.525 228 K HA 0.001 4.341 4.320 0.034 0.000 0.192 228 K C 1.617 178.374 176.600 0.261 0.000 1.029 228 K CA 0.009 56.338 56.287 0.070 0.000 1.029 228 K CB -0.248 32.311 32.500 0.098 0.000 0.814 228 K HN 0.188 nan 8.250 nan 0.000 0.503 229 F N 1.416 121.379 119.950 0.023 0.000 2.113 229 F HA -0.069 4.478 4.527 0.033 0.000 0.297 229 F C 2.475 178.289 175.800 0.023 0.000 1.103 229 F CA 0.372 58.385 58.000 0.022 0.000 1.248 229 F CB -1.469 37.543 39.000 0.020 0.000 0.999 229 F HN 0.006 nan 8.300 nan 0.000 0.475 230 A N 0.073 123.025 122.820 0.220 0.000 1.884 230 A HA -0.301 4.039 4.320 0.034 0.000 0.219 230 A C 2.324 179.968 177.584 0.099 0.000 1.197 230 A CA 2.401 54.514 52.037 0.127 0.000 0.637 230 A CB -0.955 18.096 19.000 0.085 0.000 0.827 230 A HN 0.330 nan 8.150 nan 0.000 0.450 231 K N -0.807 119.651 120.400 0.097 0.000 2.097 231 K HA 0.017 4.357 4.320 0.034 0.000 0.205 231 K C 2.232 178.882 176.600 0.084 0.000 1.050 231 K CA 1.005 57.341 56.287 0.080 0.000 0.938 231 K CB -0.307 32.238 32.500 0.075 0.000 0.718 231 K HN 0.444 nan 8.250 nan 0.000 0.442 232 A N 1.743 124.624 122.820 0.101 0.000 1.865 232 A HA -0.222 4.118 4.320 0.034 0.000 0.217 232 A C 1.807 179.424 177.584 0.054 0.000 1.191 232 A CA 1.728 53.812 52.037 0.079 0.000 0.623 232 A CB -0.397 18.652 19.000 0.082 0.000 0.826 232 A HN 0.138 nan 8.150 nan 0.000 0.444 233 K N -0.275 120.156 120.400 0.051 0.000 2.063 233 K HA -0.195 4.145 4.320 0.034 0.000 0.208 233 K C 1.895 178.521 176.600 0.043 0.000 1.048 233 K CA 1.575 57.883 56.287 0.035 0.000 0.928 233 K CB -0.506 32.017 32.500 0.038 0.000 0.713 233 K HN 0.771 nan 8.250 nan 0.000 0.442 234 E N 0.953 121.184 120.200 0.053 0.000 2.118 234 E HA -0.153 4.217 4.350 0.034 0.000 0.195 234 E C 1.759 178.393 176.600 0.057 0.000 0.992 234 E CA 1.490 57.921 56.400 0.051 0.000 0.804 234 E CB 0.213 29.945 29.700 0.053 0.000 0.741 234 E HN 0.190 nan 8.360 nan 0.000 0.458 235 V N -4.205 115.748 119.914 0.065 0.000 3.506 235 V HA 0.403 4.543 4.120 0.034 0.000 0.263 235 V C 1.209 177.347 176.094 0.072 0.000 1.203 235 V CA 0.970 63.317 62.300 0.077 0.000 1.133 235 V CB 0.785 32.663 31.823 0.092 0.000 0.802 235 V HN 0.316 nan 8.190 nan 0.000 0.459 236 G N -0.498 108.335 108.800 0.054 0.000 3.655 236 G HA2 0.187 4.167 3.960 0.034 0.000 0.219 236 G HA3 0.187 4.167 3.960 0.034 0.000 0.219 236 G C 0.523 175.441 174.900 0.030 0.000 0.933 236 G CA 0.077 45.205 45.100 0.046 0.000 0.856 236 G HN 1.193 nan 8.290 nan 0.000 0.523 237 A N 1.634 124.466 122.820 0.021 0.000 2.548 237 A HA 0.480 4.821 4.320 0.034 0.000 0.247 237 A C 1.733 179.312 177.584 -0.008 0.000 1.067 237 A CA 1.632 53.667 52.037 -0.003 0.000 0.757 237 A CB 0.105 19.087 19.000 -0.030 0.000 0.996 237 A HN 1.207 nan 8.150 nan 0.000 0.504 238 T N -0.197 114.351 114.554 -0.009 0.000 3.023 238 T HA 0.153 4.524 4.350 0.034 0.000 0.266 238 T C 0.425 175.109 174.700 -0.027 0.000 1.093 238 T CA 1.047 63.144 62.100 -0.006 0.000 1.129 238 T CB -0.385 68.486 68.868 0.005 0.000 0.899 238 T HN 0.909 nan 8.240 nan 0.000 0.491 239 E N -1.158 119.005 120.200 -0.061 0.000 2.409 239 E HA 0.513 4.884 4.350 0.034 0.000 0.280 239 E C -1.970 174.508 176.600 -0.203 0.000 1.079 239 E CA -1.186 55.151 56.400 -0.106 0.000 0.840 239 E CB 0.943 30.599 29.700 -0.074 0.000 1.309 239 E HN 0.141 nan 8.360 nan 0.000 0.447 240 C N 0.799 119.886 119.300 -0.356 0.000 2.783 240 C HA 0.713 5.193 4.460 0.034 0.000 0.312 240 C C -0.608 173.976 174.990 -0.676 0.000 1.182 240 C CA -0.603 58.014 59.018 -0.668 0.000 1.432 240 C CB 1.309 28.315 27.740 -1.224 0.000 1.933 240 C HN 0.612 nan 8.230 nan 0.000 0.473 241 V N 1.055 120.690 119.914 -0.465 0.000 2.656 241 V HA 0.666 4.807 4.120 0.034 0.000 0.307 241 V C -0.669 175.520 176.094 0.159 0.000 1.051 241 V CA -0.374 61.872 62.300 -0.090 0.000 0.893 241 V CB 1.875 33.664 31.823 -0.056 0.000 0.999 241 V HN 0.845 nan 8.190 nan 0.000 0.426 242 N N 4.864 123.825 118.700 0.434 0.000 2.462 242 N HA 0.447 5.207 4.740 0.034 0.000 0.242 242 N C -1.897 173.834 175.510 0.369 0.000 1.010 242 N CA -2.083 51.220 53.050 0.423 0.000 0.939 242 N CB 1.896 40.592 38.487 0.348 0.000 1.127 242 N HN 0.417 nan 8.380 nan 0.000 0.509 243 P HA -0.156 nan 4.420 nan 0.000 0.217 243 P C 0.726 178.201 177.300 0.292 0.000 1.148 243 P CA 1.480 64.721 63.100 0.235 0.000 0.828 243 P CB 0.330 32.096 31.700 0.109 0.000 0.783 244 Q N -0.983 118.931 119.800 0.190 0.000 2.364 244 Q HA -0.143 4.218 4.340 0.034 0.000 0.209 244 Q C 0.983 177.033 176.000 0.083 0.000 0.977 244 Q CA 0.977 56.853 55.803 0.121 0.000 0.885 244 Q CB -0.508 28.275 28.738 0.074 0.000 0.941 244 Q HN 0.332 nan 8.270 nan 0.000 0.464 245 D N -0.737 119.702 120.400 0.064 0.000 2.363 245 D HA -0.019 4.642 4.640 0.034 0.000 0.226 245 D C -0.600 175.467 176.300 -0.389 0.000 1.020 245 D CA 0.640 54.531 54.000 -0.181 0.000 0.892 245 D CB 0.137 40.754 40.800 -0.305 0.000 0.900 245 D HN 0.194 nan 8.370 nan 0.000 0.531 246 Y N -0.176 120.140 120.300 0.028 0.000 2.468 246 Y HA 0.335 4.906 4.550 0.035 0.000 0.342 246 Y C 1.443 177.356 175.900 0.020 0.000 1.021 246 Y CA -0.891 57.222 58.100 0.022 0.000 1.079 246 Y CB 1.642 40.114 38.460 0.020 0.000 1.226 246 Y HN -0.399 nan 8.280 nan 0.000 0.460 247 K N 1.148 121.637 120.400 0.149 0.000 2.365 247 K HA 0.018 4.358 4.320 0.034 0.000 0.197 247 K C -0.086 176.572 176.600 0.097 0.000 1.042 247 K CA 0.477 56.819 56.287 0.092 0.000 0.987 247 K CB 0.252 32.786 32.500 0.057 0.000 0.779 247 K HN 0.565 nan 8.250 nan 0.000 0.484 248 K N 1.710 122.187 120.400 0.127 0.000 2.203 248 K HA 0.330 4.671 4.320 0.034 0.000 0.251 248 K C -2.772 173.868 176.600 0.066 0.000 0.944 248 K CA -2.220 54.114 56.287 0.079 0.000 0.829 248 K CB 1.085 33.620 32.500 0.059 0.000 1.125 248 K HN -0.285 nan 8.250 nan 0.000 0.430 249 P HA -0.102 nan 4.420 nan 0.000 0.261 249 P C 0.688 177.981 177.300 -0.012 0.000 1.173 249 P CA -0.164 62.952 63.100 0.027 0.000 0.760 249 P CB 0.470 32.182 31.700 0.019 0.000 0.783 250 I N 3.319 123.879 120.570 -0.017 0.000 2.185 250 I HA -0.331 3.859 4.170 0.034 0.000 0.246 250 I C 2.436 178.523 176.117 -0.050 0.000 1.088 250 I CA 1.859 63.104 61.300 -0.093 0.000 1.347 250 I CB -0.709 37.261 38.000 -0.050 0.000 1.041 250 I HN 0.445 nan 8.210 nan 0.000 0.415 251 Q N 0.543 120.360 119.800 0.029 0.000 2.152 251 Q HA -0.283 4.077 4.340 0.034 0.000 0.206 251 Q C 1.837 177.818 176.000 -0.032 0.000 0.985 251 Q CA 2.292 58.110 55.803 0.024 0.000 0.863 251 Q CB -1.050 27.684 28.738 -0.007 0.000 0.904 251 Q HN 0.663 nan 8.270 nan 0.000 0.422 252 E N 0.590 120.763 120.200 -0.045 0.000 2.051 252 E HA -0.104 4.266 4.350 0.034 0.000 0.192 252 E C 2.322 178.880 176.600 -0.069 0.000 0.991 252 E CA 1.428 57.798 56.400 -0.051 0.000 0.799 252 E CB -0.037 29.642 29.700 -0.035 0.000 0.748 252 E HN 0.213 nan 8.360 nan 0.000 0.449 253 V N 1.674 121.520 119.914 -0.114 0.000 2.392 253 V HA -0.260 3.881 4.120 0.034 0.000 0.249 253 V C 2.306 178.317 176.094 -0.139 0.000 1.059 253 V CA 1.482 63.679 62.300 -0.172 0.000 1.051 253 V CB -0.480 31.084 31.823 -0.431 0.000 0.658 253 V HN 0.248 nan 8.190 nan 0.000 0.455 254 L N -0.519 120.635 121.223 -0.116 0.000 2.072 254 L HA -0.126 4.234 4.340 0.034 0.000 0.205 254 L C 2.649 179.490 176.870 -0.049 0.000 1.079 254 L CA 1.773 56.571 54.840 -0.070 0.000 0.752 254 L CB -0.909 41.143 42.059 -0.011 0.000 0.906 254 L HN 0.326 nan 8.230 nan 0.000 0.436 255 T N -0.948 113.574 114.554 -0.053 0.000 2.708 255 T HA -0.248 4.122 4.350 0.034 0.000 0.266 255 T C 1.751 176.422 174.700 -0.048 0.000 1.037 255 T CA 1.548 63.613 62.100 -0.057 0.000 1.146 255 T CB -0.129 68.700 68.868 -0.066 0.000 0.865 255 T HN 0.359 nan 8.240 nan 0.000 0.435 256 E N 0.646 120.820 120.200 -0.044 0.000 2.038 256 E HA -0.150 4.221 4.350 0.034 0.000 0.195 256 E C 2.231 178.816 176.600 -0.024 0.000 1.000 256 E CA 1.194 57.575 56.400 -0.030 0.000 0.803 256 E CB -0.178 29.506 29.700 -0.025 0.000 0.750 256 E HN 0.470 nan 8.360 nan 0.000 0.448 257 M N 0.449 120.031 119.600 -0.030 0.000 2.108 257 M HA -0.150 4.351 4.480 0.034 0.000 0.261 257 M C 2.293 178.586 176.300 -0.013 0.000 1.066 257 M CA 1.890 57.177 55.300 -0.021 0.000 1.107 257 M CB -0.102 32.477 32.600 -0.034 0.000 1.356 257 M HN 0.109 nan 8.290 nan 0.000 0.406 258 S N -0.842 114.848 115.700 -0.016 0.000 2.631 258 S HA 0.121 4.612 4.470 0.034 0.000 0.217 258 S C 0.156 174.751 174.600 -0.009 0.000 0.958 258 S CA -0.022 58.173 58.200 -0.007 0.000 0.920 258 S CB -0.733 62.461 63.200 -0.010 0.000 0.776 258 S HN 0.596 nan 8.310 nan 0.000 0.517 259 N N 0.850 119.542 118.700 -0.014 0.000 2.756 259 N HA -0.109 4.652 4.740 0.034 0.000 0.248 259 N C 0.602 176.097 175.510 -0.026 0.000 1.062 259 N CA 0.542 53.584 53.050 -0.014 0.000 0.696 259 N CB -1.441 37.045 38.487 -0.001 0.000 0.946 259 N HN 0.772 nan 8.380 nan 0.000 0.548 260 G N -2.369 106.404 108.800 -0.046 0.000 2.421 260 G HA2 0.378 4.359 3.960 0.034 0.000 0.188 260 G HA3 0.378 4.359 3.960 0.034 0.000 0.188 260 G C 0.384 175.216 174.900 -0.114 0.000 1.001 260 G CA 0.106 45.162 45.100 -0.074 0.000 0.693 260 G HN 1.422 nan 8.290 nan 0.000 0.479 261 G N -1.571 107.170 108.800 -0.099 0.000 2.316 261 G HA2 0.528 4.509 3.960 0.034 0.000 0.468 261 G HA3 0.528 4.509 3.960 0.034 0.000 0.468 261 G C -0.175 174.663 174.900 -0.104 0.000 1.523 261 G CA 0.229 45.254 45.100 -0.125 0.000 0.972 261 G HN 1.820 nan 8.290 nan 0.000 0.667 262 V N -0.930 118.930 119.914 -0.089 0.000 3.083 262 V HA 0.662 4.803 4.120 0.034 0.000 0.306 262 V C 1.111 177.134 176.094 -0.118 0.000 1.077 262 V CA 0.867 63.136 62.300 -0.053 0.000 1.073 262 V CB 1.523 33.347 31.823 0.003 0.000 1.081 262 V HN 0.710 nan 8.190 nan 0.000 0.474 263 D N 0.968 121.305 120.400 -0.105 0.000 2.120 263 D HA 0.162 4.823 4.640 0.034 0.000 0.202 263 D C -0.196 175.642 176.300 -0.771 0.000 0.972 263 D CA 1.770 55.551 54.000 -0.365 0.000 0.837 263 D CB -0.027 40.581 40.800 -0.319 0.000 0.989 263 D HN 0.566 nan 8.370 nan 0.000 0.469 264 F N -0.206 119.716 119.950 -0.047 0.000 2.547 264 F HA 0.431 4.978 4.527 0.033 0.000 0.316 264 F C -0.226 175.408 175.800 -0.276 0.000 1.121 264 F CA -1.221 56.655 58.000 -0.207 0.000 0.911 264 F CB 1.947 40.830 39.000 -0.195 0.000 1.179 264 F HN -0.292 nan 8.300 nan 0.000 0.443 265 S N 1.559 117.088 115.700 -0.286 0.000 2.566 265 S HA 0.877 5.367 4.470 0.034 0.000 0.298 265 S C -1.314 173.011 174.600 -0.459 0.000 1.083 265 S CA -0.720 57.365 58.200 -0.192 0.000 0.978 265 S CB 1.755 64.884 63.200 -0.119 0.000 1.073 265 S HN 0.359 nan 8.310 nan 0.000 0.491 266 F N 0.381 120.423 119.950 0.155 0.000 2.565 266 F HA 0.568 5.116 4.527 0.035 0.000 0.313 266 F C 0.173 176.058 175.800 0.142 0.000 1.091 266 F CA -0.618 57.459 58.000 0.127 0.000 0.915 266 F CB 1.999 41.069 39.000 0.117 0.000 1.208 266 F HN 0.581 nan 8.300 nan 0.000 0.453 267 E N 2.517 122.875 120.200 0.263 0.000 2.186 267 E HA 0.441 4.811 4.350 0.034 0.000 0.255 267 E C -1.325 175.401 176.600 0.211 0.000 0.881 267 E CA -0.243 56.271 56.400 0.189 0.000 0.752 267 E CB 1.743 31.485 29.700 0.070 0.000 1.176 267 E HN 0.487 nan 8.360 nan 0.000 0.421 268 V N 6.817 126.872 119.914 0.235 0.000 2.666 268 V HA 0.282 4.422 4.120 0.034 0.000 0.306 268 V C 0.798 176.997 176.094 0.174 0.000 1.156 268 V CA -0.031 62.376 62.300 0.178 0.000 1.274 268 V CB -0.326 31.585 31.823 0.147 0.000 1.536 268 V HN 0.625 nan 8.190 nan 0.000 0.640 269 I N 0.440 121.118 120.570 0.179 0.000 3.878 269 I HA 0.513 4.704 4.170 0.034 0.000 0.273 269 I C 1.724 177.945 176.117 0.173 0.000 1.165 269 I CA 0.768 62.174 61.300 0.176 0.000 1.360 269 I CB 0.682 38.793 38.000 0.186 0.000 1.539 269 I HN 0.471 nan 8.210 nan 0.000 0.447 270 G N 2.153 111.036 108.800 0.139 0.000 2.148 270 G HA2 -0.144 3.837 3.960 0.034 0.000 0.157 270 G HA3 -0.144 3.837 3.960 0.034 0.000 0.157 270 G C -0.012 174.921 174.900 0.057 0.000 1.012 270 G CA -0.607 44.554 45.100 0.102 0.000 0.677 270 G HN 0.201 nan 8.290 nan 0.000 0.506 271 R N -0.203 120.342 120.500 0.076 0.000 2.474 271 R HA 0.667 5.028 4.340 0.034 0.000 0.295 271 R C 1.581 177.915 176.300 0.056 0.000 0.980 271 R CA -0.822 55.315 56.100 0.061 0.000 0.934 271 R CB 1.228 31.578 30.300 0.083 0.000 1.101 271 R HN 0.103 nan 8.270 nan 0.000 0.469 272 L N 1.963 123.212 121.223 0.043 0.000 1.994 272 L HA -0.262 4.098 4.340 0.034 0.000 0.208 272 L C 2.071 178.979 176.870 0.063 0.000 1.071 272 L CA 1.649 56.519 54.840 0.050 0.000 0.745 272 L CB -0.482 41.599 42.059 0.036 0.000 0.892 272 L HN 0.803 nan 8.230 nan 0.000 0.431 273 D N -0.433 120.000 120.400 0.054 0.000 2.123 273 D HA -0.225 4.436 4.640 0.034 0.000 0.196 273 D C 1.816 178.141 176.300 0.042 0.000 0.992 273 D CA 2.208 56.238 54.000 0.049 0.000 0.833 273 D CB -0.714 40.118 40.800 0.053 0.000 0.954 273 D HN 0.426 nan 8.370 nan 0.000 0.455 274 T N -1.142 113.449 114.554 0.062 0.000 2.915 274 T HA -0.064 4.307 4.350 0.034 0.000 0.269 274 T C 2.290 176.930 174.700 -0.100 0.000 1.071 274 T CA 0.816 62.942 62.100 0.044 0.000 1.132 274 T CB -0.373 68.591 68.868 0.161 0.000 0.878 274 T HN 0.115 nan 8.240 nan 0.000 0.479 275 M N 0.850 120.453 119.600 0.006 0.000 2.099 275 M HA -0.023 4.478 4.480 0.034 0.000 0.262 275 M C 2.485 178.820 176.300 0.059 0.000 1.067 275 M CA 1.230 56.583 55.300 0.087 0.000 1.124 275 M CB -0.546 32.175 32.600 0.202 0.000 1.353 275 M HN 0.133 nan 8.290 nan 0.000 0.410 276 V N -0.134 119.796 119.914 0.027 0.000 2.427 276 V HA -0.224 3.916 4.120 0.034 0.000 0.248 276 V C 2.290 178.255 176.094 -0.216 0.000 1.051 276 V CA 2.118 64.353 62.300 -0.108 0.000 1.048 276 V CB -1.105 30.694 31.823 -0.041 0.000 0.666 276 V HN 0.504 nan 8.190 nan 0.000 0.456 277 T N 0.482 114.927 114.554 -0.182 0.000 2.737 277 T HA -0.120 4.251 4.350 0.034 0.000 0.265 277 T C 2.114 176.585 174.700 -0.381 0.000 1.038 277 T CA 1.600 63.584 62.100 -0.193 0.000 1.144 277 T CB -0.414 68.431 68.868 -0.037 0.000 0.866 277 T HN 0.564 nan 8.240 nan 0.000 0.434 278 A N 1.327 123.710 122.820 -0.728 0.000 1.902 278 A HA -0.036 4.305 4.320 0.034 0.000 0.217 278 A C 2.252 179.576 177.584 -0.434 0.000 1.181 278 A CA 1.420 52.953 52.037 -0.840 0.000 0.623 278 A CB -0.867 17.606 19.000 -0.878 0.000 0.818 278 A HN 0.414 nan 8.150 nan 0.000 0.443 279 L N 0.179 121.127 121.223 -0.459 0.000 1.989 279 L HA -0.140 4.220 4.340 0.034 0.000 0.211 279 L C 2.478 179.086 176.870 -0.437 0.000 1.071 279 L CA 2.767 57.251 54.840 -0.593 0.000 0.749 279 L CB -0.656 40.733 42.059 -1.116 0.000 0.890 279 L HN 0.287 nan 8.230 nan 0.000 0.431 280 S N -0.999 114.480 115.700 -0.368 0.000 2.419 280 S HA -0.210 4.281 4.470 0.034 0.000 0.233 280 S C 2.120 176.605 174.600 -0.192 0.000 1.016 280 S CA 1.189 59.233 58.200 -0.259 0.000 0.974 280 S CB -1.097 61.982 63.200 -0.201 0.000 0.786 280 S HN 0.835 nan 8.310 nan 0.000 0.492 281 C N 1.641 120.843 119.300 -0.164 0.000 2.481 281 C HA 0.242 4.723 4.460 0.034 0.000 0.275 281 C C 1.585 176.506 174.990 -0.115 0.000 1.419 281 C CA -1.146 57.820 59.018 -0.086 0.000 1.773 281 C CB -2.247 25.517 27.740 0.040 0.000 1.862 281 C HN 0.681 nan 8.230 nan 0.000 0.530 282 C N 0.978 120.172 119.300 -0.177 0.000 2.466 282 C HA 0.421 4.901 4.460 0.034 0.000 0.379 282 C C 0.586 175.419 174.990 -0.262 0.000 1.251 282 C CA -0.668 58.226 59.018 -0.206 0.000 2.263 282 C CB 0.085 27.686 27.740 -0.231 0.000 2.511 282 C HN 0.642 nan 8.230 nan 0.000 0.573 283 Q N 2.258 121.860 119.800 -0.329 0.000 2.362 283 Q HA -0.057 4.304 4.340 0.034 0.000 0.305 283 Q C 1.546 177.267 176.000 -0.465 0.000 1.120 283 Q CA 1.102 56.623 55.803 -0.469 0.000 1.011 283 Q CB 0.460 28.707 28.738 -0.818 0.000 1.048 283 Q HN 1.054 nan 8.270 nan 0.000 0.386 284 E N 3.098 123.097 120.200 -0.335 0.000 2.253 284 E HA -0.267 4.103 4.350 0.034 0.000 0.202 284 E C 0.924 177.378 176.600 -0.242 0.000 1.014 284 E CA 1.673 57.918 56.400 -0.259 0.000 0.823 284 E CB -0.082 29.502 29.700 -0.194 0.000 0.736 284 E HN 0.570 nan 8.360 nan 0.000 0.478 285 A N -0.089 122.541 122.820 -0.316 0.000 2.220 285 A HA 0.132 4.472 4.320 0.034 0.000 0.211 285 A C 0.749 178.283 177.584 -0.084 0.000 1.176 285 A CA 0.446 52.373 52.037 -0.184 0.000 0.834 285 A CB -0.092 18.842 19.000 -0.110 0.000 0.868 285 A HN 0.580 nan 8.150 nan 0.000 0.488 286 Y N -4.057 116.173 120.300 -0.118 0.000 3.022 286 Y HA 0.473 5.044 4.550 0.036 0.000 0.275 286 Y C 0.384 176.162 175.900 -0.203 0.000 1.071 286 Y CA -1.285 56.734 58.100 -0.136 0.000 1.276 286 Y CB -0.800 37.586 38.460 -0.123 0.000 1.325 286 Y HN 0.063 nan 8.280 nan 0.000 0.594 287 G N 1.193 109.850 108.800 -0.237 0.000 2.467 287 G HA2 0.500 4.481 3.960 0.034 0.000 0.257 287 G HA3 0.500 4.481 3.960 0.034 0.000 0.257 287 G C -1.040 173.742 174.900 -0.198 0.000 1.227 287 G CA -0.338 44.607 45.100 -0.258 0.000 0.835 287 G HN 0.137 nan 8.290 nan 0.000 0.556 288 V N 0.845 120.620 119.914 -0.232 0.000 2.487 288 V HA 0.559 4.699 4.120 0.034 0.000 0.298 288 V C 0.021 176.039 176.094 -0.128 0.000 1.028 288 V CA -0.746 61.489 62.300 -0.110 0.000 0.860 288 V CB 1.671 33.503 31.823 0.014 0.000 0.991 288 V HN 0.744 nan 8.190 nan 0.000 0.427 289 S N 3.771 119.431 115.700 -0.066 0.000 2.498 289 S HA 0.730 5.220 4.470 0.034 0.000 0.317 289 S C -0.851 173.804 174.600 0.092 0.000 1.090 289 S CA -0.418 57.744 58.200 -0.063 0.000 1.089 289 S CB 1.415 64.536 63.200 -0.132 0.000 0.997 289 S HN 0.481 nan 8.310 nan 0.000 0.470 290 V N 6.915 126.797 119.914 -0.054 0.000 2.357 290 V HA 0.478 4.619 4.120 0.034 0.000 0.284 290 V C -0.155 176.010 176.094 0.118 0.000 1.018 290 V CA -0.627 61.700 62.300 0.044 0.000 0.841 290 V CB 1.305 33.166 31.823 0.064 0.000 0.991 290 V HN 0.812 nan 8.190 nan 0.000 0.437 291 I N 4.860 125.473 120.570 0.072 0.000 2.365 291 I HA 0.313 4.504 4.170 0.034 0.000 0.291 291 I C 0.645 176.787 176.117 0.042 0.000 1.004 291 I CA -0.000 61.332 61.300 0.054 0.000 1.311 291 I CB 1.669 39.635 38.000 -0.057 0.000 1.401 291 I HN 0.385 nan 8.210 nan 0.000 0.491 292 V N 4.249 124.211 119.914 0.080 0.000 3.137 292 V HA 0.167 4.307 4.120 0.034 0.000 0.236 292 V C 1.168 177.306 176.094 0.074 0.000 1.260 292 V CA 0.167 62.510 62.300 0.071 0.000 1.244 292 V CB 0.338 32.218 31.823 0.096 0.000 1.016 292 V HN 0.867 nan 8.190 nan 0.000 0.477 293 G N 1.351 110.210 108.800 0.098 0.000 2.340 293 G HA2 0.327 4.308 3.960 0.034 0.000 0.245 293 G HA3 0.327 4.308 3.960 0.034 0.000 0.245 293 G C -0.244 174.711 174.900 0.091 0.000 1.294 293 G CA 0.131 45.303 45.100 0.120 0.000 0.896 293 G HN 0.118 nan 8.290 nan 0.000 0.522 294 V N 6.338 126.333 119.914 0.136 0.000 2.521 294 V HA 0.168 4.308 4.120 0.034 0.000 0.286 294 V C -1.145 174.944 176.094 -0.008 0.000 1.034 294 V CA -0.926 61.423 62.300 0.082 0.000 1.045 294 V CB 1.151 33.079 31.823 0.176 0.000 0.974 294 V HN 0.711 nan 8.190 nan 0.000 0.480 295 P HA 0.356 nan 4.420 nan 0.000 0.279 295 P C -2.860 174.386 177.300 -0.089 0.000 1.252 295 P CA -2.292 60.773 63.100 -0.058 0.000 0.811 295 P CB 0.494 32.167 31.700 -0.044 0.000 1.035 296 P HA 0.067 nan 4.420 nan 0.000 0.267 296 P C -0.231 177.041 177.300 -0.048 0.000 1.209 296 P CA 0.371 63.424 63.100 -0.079 0.000 0.763 296 P CB -0.200 31.469 31.700 -0.052 0.000 0.816 297 D N 2.704 123.080 120.400 -0.039 0.000 2.658 297 D HA -0.076 4.585 4.640 0.034 0.000 0.230 297 D C 0.147 176.439 176.300 -0.014 0.000 1.118 297 D CA 1.276 55.265 54.000 -0.018 0.000 0.848 297 D CB -0.028 40.767 40.800 -0.007 0.000 1.160 297 D HN 0.320 nan 8.370 nan 0.000 0.497 298 S N 0.582 116.276 115.700 -0.011 0.000 3.270 298 S HA -0.272 4.219 4.470 0.034 0.000 0.293 298 S C -0.079 174.515 174.600 -0.011 0.000 1.278 298 S CA 0.710 58.905 58.200 -0.009 0.000 1.038 298 S CB -1.365 61.833 63.200 -0.004 0.000 1.218 298 S HN 0.754 nan 8.310 nan 0.000 0.659 299 Q N 1.239 121.030 119.800 -0.015 0.000 2.274 299 Q HA 0.372 4.732 4.340 0.034 0.000 0.256 299 Q C 0.030 176.023 176.000 -0.013 0.000 0.927 299 Q CA -0.298 55.498 55.803 -0.011 0.000 0.939 299 Q CB 0.678 29.409 28.738 -0.011 0.000 1.201 299 Q HN 0.359 nan 8.270 nan 0.000 0.426 300 N N 2.189 120.886 118.700 -0.006 0.000 2.487 300 N HA 0.365 5.125 4.740 0.034 0.000 0.292 300 N C -0.883 174.632 175.510 0.009 0.000 1.108 300 N CA -0.402 52.646 53.050 -0.004 0.000 0.956 300 N CB 1.140 39.627 38.487 -0.001 0.000 1.176 300 N HN 0.303 nan 8.380 nan 0.000 0.484 301 L N -1.029 120.206 121.223 0.019 0.000 2.334 301 L HA 0.605 4.965 4.340 0.034 0.000 0.273 301 L C 0.244 177.147 176.870 0.056 0.000 1.013 301 L CA -0.623 54.244 54.840 0.045 0.000 0.816 301 L CB 1.504 43.608 42.059 0.076 0.000 1.278 301 L HN 0.235 nan 8.230 nan 0.000 0.431 302 S N 2.909 118.640 115.700 0.051 0.000 2.429 302 S HA 0.858 5.348 4.470 0.034 0.000 0.302 302 S C -0.380 174.251 174.600 0.050 0.000 1.115 302 S CA -0.615 57.611 58.200 0.043 0.000 1.095 302 S CB 0.218 63.433 63.200 0.026 0.000 0.987 302 S HN 0.765 nan 8.310 nan 0.000 0.474 303 M N 3.662 123.298 119.600 0.059 0.000 2.631 303 M HA 0.536 5.036 4.480 0.034 0.000 0.288 303 M C -0.762 175.543 176.300 0.008 0.000 1.260 303 M CA -0.609 54.712 55.300 0.035 0.000 0.842 303 M CB 1.100 33.754 32.600 0.089 0.000 1.743 303 M HN 0.421 nan 8.290 nan 0.000 0.461 304 N N 2.128 120.807 118.700 -0.036 0.000 2.439 304 N HA 0.349 5.109 4.740 0.034 0.000 0.249 304 N C -1.852 173.631 175.510 -0.045 0.000 1.003 304 N CA -1.845 51.182 53.050 -0.038 0.000 0.942 304 N CB 1.256 39.710 38.487 -0.054 0.000 1.115 304 N HN 0.534 nan 8.380 nan 0.000 0.505 305 P HA -0.191 nan 4.420 nan 0.000 0.222 305 P C 1.264 178.543 177.300 -0.035 0.000 1.142 305 P CA 0.976 64.070 63.100 -0.010 0.000 0.788 305 P CB 0.201 31.904 31.700 0.005 0.000 0.767 306 M N -0.904 118.668 119.600 -0.047 0.000 2.358 306 M HA -0.044 4.456 4.480 0.034 0.000 0.264 306 M C 2.196 178.446 176.300 -0.083 0.000 1.064 306 M CA 0.994 56.261 55.300 -0.056 0.000 1.093 306 M CB -1.384 31.184 32.600 -0.053 0.000 1.401 306 M HN 0.016 nan 8.290 nan 0.000 0.440 307 L N -0.857 120.298 121.223 -0.113 0.000 2.131 307 L HA -0.212 4.148 4.340 0.034 0.000 0.210 307 L C 2.153 178.928 176.870 -0.158 0.000 1.092 307 L CA 0.955 55.695 54.840 -0.167 0.000 0.759 307 L CB -0.592 41.320 42.059 -0.246 0.000 0.903 307 L HN 0.283 nan 8.230 nan 0.000 0.435 308 L N -1.397 119.761 121.223 -0.109 0.000 2.221 308 L HA -0.082 4.279 4.340 0.034 0.000 0.202 308 L C 2.404 179.246 176.870 -0.047 0.000 1.074 308 L CA 0.330 55.130 54.840 -0.066 0.000 0.795 308 L CB -0.337 41.718 42.059 -0.006 0.000 0.960 308 L HN 0.156 nan 8.230 nan 0.000 0.458 309 L N 0.376 121.576 121.223 -0.040 0.000 2.081 309 L HA -0.254 4.106 4.340 0.034 0.000 0.212 309 L C 2.806 179.653 176.870 -0.039 0.000 1.080 309 L CA 2.053 56.875 54.840 -0.030 0.000 0.754 309 L CB -0.288 41.754 42.059 -0.027 0.000 0.893 309 L HN 0.468 nan 8.230 nan 0.000 0.433 310 S N -1.312 114.353 115.700 -0.058 0.000 2.419 310 S HA -0.055 4.435 4.470 0.034 0.000 0.233 310 S C 1.431 175.993 174.600 -0.062 0.000 1.016 310 S CA 0.966 59.128 58.200 -0.064 0.000 0.974 310 S CB 0.133 63.280 63.200 -0.088 0.000 0.786 310 S HN 0.614 nan 8.310 nan 0.000 0.492 311 G N 0.288 109.050 108.800 -0.063 0.000 2.559 311 G HA2 -0.062 3.919 3.960 0.034 0.000 0.202 311 G HA3 -0.062 3.919 3.960 0.034 0.000 0.202 311 G C -0.006 174.858 174.900 -0.060 0.000 0.992 311 G CA -0.757 44.315 45.100 -0.047 0.000 0.764 311 G HN 0.397 nan 8.290 nan 0.000 0.525 312 R N 0.742 121.185 120.500 -0.095 0.000 2.594 312 R HA 0.520 4.880 4.340 0.034 0.000 0.272 312 R C -0.469 175.801 176.300 -0.051 0.000 1.074 312 R CA 0.474 56.505 56.100 -0.115 0.000 1.105 312 R CB 0.592 30.777 30.300 -0.191 0.000 1.008 312 R HN 0.106 nan 8.270 nan 0.000 0.472 313 T N 2.159 116.694 114.554 -0.031 0.000 2.792 313 T HA 0.226 4.596 4.350 0.034 0.000 0.280 313 T C -1.331 173.437 174.700 0.113 0.000 0.990 313 T CA -0.477 61.648 62.100 0.042 0.000 0.960 313 T CB 0.762 69.652 68.868 0.036 0.000 0.939 313 T HN 0.390 nan 8.240 nan 0.000 0.439 314 W N 5.784 127.047 121.300 -0.062 0.000 2.600 314 W HA 0.613 5.263 4.660 -0.015 0.000 0.325 314 W C -0.608 175.878 176.519 -0.056 0.000 1.034 314 W CA -1.586 55.717 57.345 -0.071 0.000 1.226 314 W CB 0.917 30.334 29.460 -0.071 0.000 1.379 314 W HN 0.673 nan 8.180 nan 0.000 0.466 315 K N 3.814 124.277 120.400 0.105 0.000 2.548 315 K HA 0.922 5.262 4.320 0.034 0.000 0.282 315 K C -0.695 175.835 176.600 -0.118 0.000 1.006 315 K CA -1.003 55.248 56.287 -0.059 0.000 0.892 315 K CB 1.748 34.246 32.500 -0.003 0.000 1.499 315 K HN 0.539 nan 8.250 nan 0.000 0.433 316 G N -0.604 108.113 108.800 -0.139 0.000 2.866 316 G HA2 0.834 4.814 3.960 0.034 0.000 0.289 316 G HA3 0.834 4.814 3.960 0.034 0.000 0.289 316 G C -1.706 173.126 174.900 -0.114 0.000 1.396 316 G CA -0.590 44.430 45.100 -0.132 0.000 0.848 316 G HN 0.870 nan 8.290 nan 0.000 0.515 317 A N -0.736 122.015 122.820 -0.115 0.000 2.590 317 A HA 0.577 4.917 4.320 0.034 0.000 0.294 317 A C -1.773 175.751 177.584 -0.100 0.000 1.046 317 A CA -0.523 51.442 52.037 -0.120 0.000 0.684 317 A CB 1.024 19.971 19.000 -0.089 0.000 1.279 317 A HN 0.711 nan 8.150 nan 0.000 0.415 318 I N 1.667 122.172 120.570 -0.108 0.000 2.377 318 I HA 0.473 4.664 4.170 0.034 0.000 0.293 318 I C 0.420 176.667 176.117 0.217 0.000 0.987 318 I CA -0.058 61.258 61.300 0.027 0.000 1.185 318 I CB 0.836 38.766 38.000 -0.116 0.000 1.341 318 I HN 1.034 nan 8.210 nan 0.000 0.455 319 F N 5.947 125.983 119.950 0.144 0.000 3.080 319 F HA -0.231 4.315 4.527 0.033 0.000 0.292 319 F C 1.229 177.051 175.800 0.036 0.000 0.891 319 F CA 0.845 58.924 58.000 0.131 0.000 1.086 319 F CB -1.236 37.718 39.000 -0.076 0.000 1.095 319 F HN 0.887 nan 8.300 nan 0.000 0.633 320 G N 0.245 108.971 108.800 -0.125 0.000 2.258 320 G HA2 0.092 4.073 3.960 0.034 0.000 0.274 320 G HA3 0.092 4.073 3.960 0.034 0.000 0.274 320 G C 2.236 176.829 174.900 -0.512 0.000 1.021 320 G CA 1.227 46.094 45.100 -0.389 0.000 0.798 320 G HN 2.383 nan 8.290 nan 0.000 0.507 321 G N -2.113 106.556 108.800 -0.218 0.000 2.189 321 G HA2 -0.251 3.729 3.960 0.034 0.000 0.267 321 G HA3 -0.251 3.729 3.960 0.034 0.000 0.267 321 G C 0.386 175.241 174.900 -0.075 0.000 0.975 321 G CA 0.585 45.599 45.100 -0.143 0.000 0.644 321 G HN 1.131 nan 8.290 nan 0.000 0.537 322 F N 1.241 121.170 119.950 -0.035 0.000 2.495 322 F HA 0.386 4.935 4.527 0.036 0.000 0.365 322 F C 1.335 177.236 175.800 0.167 0.000 1.090 322 F CA -0.575 57.421 58.000 -0.007 0.000 1.235 322 F CB 0.841 39.700 39.000 -0.235 0.000 1.119 322 F HN -0.077 nan 8.300 nan 0.000 0.562 323 K N 3.285 123.892 120.400 0.345 0.000 2.167 323 K HA 0.069 4.409 4.320 0.034 0.000 0.275 323 K C 1.293 178.032 176.600 0.232 0.000 1.103 323 K CA 0.117 56.540 56.287 0.227 0.000 0.963 323 K CB 0.284 32.872 32.500 0.148 0.000 1.243 323 K HN 0.843 nan 8.250 nan 0.000 0.407 324 S N 3.075 118.934 115.700 0.266 0.000 2.432 324 S HA -0.395 4.096 4.470 0.034 0.000 0.266 324 S C 1.877 176.533 174.600 0.094 0.000 1.076 324 S CA 1.786 60.092 58.200 0.176 0.000 1.320 324 S CB -0.334 62.746 63.200 -0.199 0.000 1.222 324 S HN 0.679 nan 8.310 nan 0.000 0.439 325 K N 1.071 121.483 120.400 0.020 0.000 2.211 325 K HA -0.156 4.185 4.320 0.034 0.000 0.204 325 K C 1.618 178.236 176.600 0.031 0.000 1.047 325 K CA 1.725 58.020 56.287 0.013 0.000 0.935 325 K CB -0.243 32.254 32.500 -0.006 0.000 0.728 325 K HN 0.485 nan 8.250 nan 0.000 0.452 326 D N -0.678 119.750 120.400 0.047 0.000 2.107 326 D HA -0.045 4.616 4.640 0.034 0.000 0.204 326 D C 1.974 178.289 176.300 0.025 0.000 0.978 326 D CA 1.290 55.313 54.000 0.040 0.000 0.852 326 D CB -0.359 40.472 40.800 0.052 0.000 1.008 326 D HN 0.046 nan 8.370 nan 0.000 0.458 327 S N 0.472 116.183 115.700 0.019 0.000 2.348 327 S HA -0.125 4.366 4.470 0.034 0.000 0.221 327 S C 2.398 176.949 174.600 -0.082 0.000 1.033 327 S CA 0.748 58.891 58.200 -0.095 0.000 1.010 327 S CB -0.566 62.466 63.200 -0.280 0.000 0.891 327 S HN 0.042 nan 8.310 nan 0.000 0.442 328 V N 3.135 123.060 119.914 0.019 0.000 2.252 328 V HA -0.234 3.906 4.120 0.034 0.000 0.255 328 V C -0.569 175.553 176.094 0.046 0.000 1.071 328 V CA 2.314 64.655 62.300 0.069 0.000 1.050 328 V CB -1.820 30.072 31.823 0.115 0.000 0.654 328 V HN 0.357 nan 8.190 nan 0.000 0.448 329 P HA -0.127 nan 4.420 nan 0.000 0.216 329 P C 1.598 178.922 177.300 0.040 0.000 1.153 329 P CA 1.437 64.559 63.100 0.036 0.000 0.848 329 P CB -0.063 31.653 31.700 0.026 0.000 0.787 330 K N -0.654 119.761 120.400 0.025 0.000 2.097 330 K HA -0.035 4.305 4.320 0.034 0.000 0.205 330 K C 2.055 178.698 176.600 0.071 0.000 1.050 330 K CA 1.030 57.337 56.287 0.033 0.000 0.938 330 K CB -0.675 31.830 32.500 0.009 0.000 0.718 330 K HN 0.145 nan 8.250 nan 0.000 0.442 331 L N 0.713 121.966 121.223 0.049 0.000 2.083 331 L HA -0.177 4.183 4.340 0.034 0.000 0.209 331 L C 2.287 179.350 176.870 0.321 0.000 1.083 331 L CA 0.853 55.788 54.840 0.158 0.000 0.752 331 L CB -0.428 41.634 42.059 0.004 0.000 0.899 331 L HN -0.002 nan 8.230 nan 0.000 0.433 332 V N -0.070 119.953 119.914 0.182 0.000 2.427 332 V HA -0.219 3.921 4.120 0.034 0.000 0.248 332 V C 2.712 178.888 176.094 0.136 0.000 1.051 332 V CA 1.638 64.035 62.300 0.162 0.000 1.048 332 V CB -0.764 31.117 31.823 0.097 0.000 0.666 332 V HN 0.461 nan 8.190 nan 0.000 0.456 333 A N -0.291 122.586 122.820 0.095 0.000 1.972 333 A HA -0.223 4.117 4.320 0.034 0.000 0.219 333 A C 1.987 179.589 177.584 0.031 0.000 1.169 333 A CA 1.864 53.931 52.037 0.050 0.000 0.635 333 A CB -0.460 18.564 19.000 0.041 0.000 0.810 333 A HN 0.539 nan 8.150 nan 0.000 0.446 334 D N -1.185 119.271 120.400 0.092 0.000 2.123 334 D HA -0.086 4.575 4.640 0.034 0.000 0.200 334 D C 1.591 177.760 176.300 -0.218 0.000 0.976 334 D CA 0.963 55.002 54.000 0.064 0.000 0.831 334 D CB -0.410 40.586 40.800 0.326 0.000 0.974 334 D HN 0.435 nan 8.370 nan 0.000 0.469 335 F N 1.593 121.180 119.950 -0.605 0.000 2.161 335 F HA -0.191 4.357 4.527 0.035 0.000 0.300 335 F C 2.159 177.683 175.800 -0.461 0.000 1.089 335 F CA 1.074 58.493 58.000 -0.968 0.000 1.282 335 F CB -0.138 38.403 39.000 -0.765 0.000 1.010 335 F HN -0.180 nan 8.300 nan 0.000 0.485 336 M N 0.226 119.683 119.600 -0.239 0.000 2.117 336 M HA -0.109 4.392 4.480 0.034 0.000 0.262 336 M C 2.246 178.387 176.300 -0.265 0.000 1.065 336 M CA 1.619 56.779 55.300 -0.234 0.000 1.114 336 M CB -2.000 30.547 32.600 -0.088 0.000 1.361 336 M HN 0.262 nan 8.290 nan 0.000 0.408 337 A N -0.309 122.384 122.820 -0.213 0.000 2.276 337 A HA 0.027 4.367 4.320 0.034 0.000 0.212 337 A C 0.694 178.148 177.584 -0.217 0.000 1.230 337 A CA 0.095 52.031 52.037 -0.169 0.000 0.844 337 A CB -0.420 18.526 19.000 -0.091 0.000 0.860 337 A HN 0.477 nan 8.150 nan 0.000 0.486 338 K N -0.879 119.302 120.400 -0.364 0.000 3.071 338 K HA -0.164 4.176 4.320 0.034 0.000 0.265 338 K C 0.309 176.756 176.600 -0.256 0.000 1.060 338 K CA 0.861 56.921 56.287 -0.378 0.000 0.767 338 K CB -1.186 31.159 32.500 -0.258 0.000 1.241 338 K HN 0.461 nan 8.250 nan 0.000 0.486 339 K N -0.114 120.125 120.400 -0.269 0.000 2.228 339 K HA 0.023 4.363 4.320 0.034 0.000 0.202 339 K C 1.022 177.677 176.600 0.093 0.000 1.051 339 K CA 1.148 57.407 56.287 -0.047 0.000 0.960 339 K CB -0.028 32.524 32.500 0.087 0.000 0.743 339 K HN 0.418 nan 8.250 nan 0.000 0.458 340 F N -2.211 117.734 119.950 -0.009 0.000 2.654 340 F HA 0.655 5.203 4.527 0.036 0.000 0.308 340 F C -1.166 174.641 175.800 0.011 0.000 1.108 340 F CA -2.028 55.961 58.000 -0.017 0.000 0.957 340 F CB 0.882 39.799 39.000 -0.140 0.000 1.309 340 F HN -0.218 nan 8.300 nan 0.000 0.446 341 A N 2.782 125.731 122.820 0.215 0.000 2.290 341 A HA 0.700 5.040 4.320 0.034 0.000 0.310 341 A C -0.059 177.631 177.584 0.176 0.000 1.202 341 A CA -0.635 51.506 52.037 0.172 0.000 0.837 341 A CB 0.770 19.834 19.000 0.105 0.000 1.139 341 A HN 1.023 nan 8.150 nan 0.000 0.509 342 L N 0.920 122.256 121.223 0.187 0.000 2.357 342 L HA 0.034 4.394 4.340 0.034 0.000 0.211 342 L C 1.515 178.399 176.870 0.023 0.000 1.075 342 L CA 0.228 55.039 54.840 -0.048 0.000 0.830 342 L CB -0.218 41.603 42.059 -0.396 0.000 0.996 342 L HN 0.707 nan 8.230 nan 0.000 0.467 343 D N 0.891 121.341 120.400 0.083 0.000 2.154 343 D HA -0.203 4.458 4.640 0.034 0.000 0.190 343 D C -0.590 175.736 176.300 0.044 0.000 1.003 343 D CA 1.746 55.781 54.000 0.058 0.000 0.849 343 D CB -1.351 39.484 40.800 0.058 0.000 0.942 343 D HN 0.208 nan 8.370 nan 0.000 0.446 344 P HA -0.115 nan 4.420 nan 0.000 0.219 344 P C 1.456 178.791 177.300 0.058 0.000 1.144 344 P CA 0.859 63.993 63.100 0.057 0.000 0.806 344 P CB -0.078 31.667 31.700 0.076 0.000 0.771 345 L N -2.183 119.075 121.223 0.059 0.000 2.375 345 L HA 0.086 4.446 4.340 0.034 0.000 0.215 345 L C 1.081 177.978 176.870 0.044 0.000 1.108 345 L CA 0.087 54.963 54.840 0.060 0.000 0.830 345 L CB -0.387 41.715 42.059 0.072 0.000 0.959 345 L HN -0.105 nan 8.230 nan 0.000 0.457 346 I N 0.984 121.572 120.570 0.030 0.000 2.347 346 I HA -0.001 4.190 4.170 0.034 0.000 0.294 346 I C 1.291 177.411 176.117 0.006 0.000 1.090 346 I CA 0.066 61.378 61.300 0.020 0.000 1.314 346 I CB 1.000 39.007 38.000 0.010 0.000 1.423 346 I HN 0.127 nan 8.210 nan 0.000 0.503 347 T N 0.507 115.073 114.554 0.020 0.000 2.964 347 T HA 0.206 4.576 4.350 0.034 0.000 0.249 347 T C 0.386 174.934 174.700 -0.253 0.000 1.000 347 T CA 0.099 62.163 62.100 -0.061 0.000 0.992 347 T CB 0.092 68.986 68.868 0.042 0.000 1.087 347 T HN 0.509 nan 8.240 nan 0.000 0.489 348 H N -0.208 118.845 119.070 -0.029 0.000 2.771 348 H HA 0.723 5.300 4.556 0.034 0.000 0.361 348 H C -1.504 173.798 175.328 -0.043 0.000 1.108 348 H CA -0.689 55.336 56.048 -0.037 0.000 1.201 348 H CB 2.355 32.087 29.762 -0.050 0.000 1.681 348 H HN 0.054 nan 8.280 nan 0.000 0.534 349 V N 4.694 124.647 119.914 0.064 0.000 2.444 349 V HA 0.460 4.601 4.120 0.034 0.000 0.294 349 V C -0.649 175.449 176.094 0.007 0.000 1.022 349 V CA -0.583 61.728 62.300 0.019 0.000 0.850 349 V CB 1.314 33.138 31.823 0.002 0.000 0.992 349 V HN 0.506 nan 8.190 nan 0.000 0.426 350 L N 6.241 127.448 121.223 -0.027 0.000 2.409 350 L HA 0.614 4.974 4.340 0.034 0.000 0.262 350 L C -2.619 174.198 176.870 -0.088 0.000 0.992 350 L CA -1.947 52.861 54.840 -0.053 0.000 0.817 350 L CB 3.329 45.343 42.059 -0.074 0.000 1.350 350 L HN 0.374 nan 8.230 nan 0.000 0.411 351 P HA -0.013 nan 4.420 nan 0.000 0.272 351 P C 0.627 177.824 177.300 -0.172 0.000 1.223 351 P CA -0.258 62.780 63.100 -0.104 0.000 0.784 351 P CB 0.831 32.492 31.700 -0.065 0.000 0.923 352 F N 3.028 122.719 119.950 -0.433 0.000 2.115 352 F HA -0.265 4.282 4.527 0.033 0.000 0.300 352 F C 1.714 177.320 175.800 -0.324 0.000 1.092 352 F CA 2.076 59.734 58.000 -0.569 0.000 1.245 352 F CB -0.797 37.635 39.000 -0.947 0.000 0.995 352 F HN 0.282 nan 8.300 nan 0.000 0.481 353 E N 0.169 120.122 120.200 -0.412 0.000 2.160 353 E HA -0.170 4.200 4.350 0.034 0.000 0.195 353 E C 1.432 177.825 176.600 -0.345 0.000 0.991 353 E CA 1.243 57.398 56.400 -0.408 0.000 0.810 353 E CB -0.302 29.294 29.700 -0.173 0.000 0.742 353 E HN 0.182 nan 8.360 nan 0.000 0.466 354 K N 0.762 121.005 120.400 -0.262 0.000 2.665 354 K HA 0.109 4.449 4.320 0.034 0.000 0.214 354 K C 1.415 177.884 176.600 -0.219 0.000 1.032 354 K CA -0.036 56.137 56.287 -0.191 0.000 1.198 354 K CB -0.374 32.048 32.500 -0.129 0.000 0.941 354 K HN 0.265 nan 8.250 nan 0.000 0.491 355 I N 0.981 121.344 120.570 -0.345 0.000 2.145 355 I HA -0.420 3.771 4.170 0.034 0.000 0.244 355 I C 1.512 177.562 176.117 -0.112 0.000 1.075 355 I CA 1.556 62.646 61.300 -0.349 0.000 1.332 355 I CB 0.126 37.756 38.000 -0.617 0.000 1.033 355 I HN 0.292 nan 8.210 nan 0.000 0.410 356 N N 0.741 119.403 118.700 -0.063 0.000 2.069 356 N HA -0.246 4.514 4.740 0.034 0.000 0.191 356 N C 1.706 177.262 175.510 0.077 0.000 1.031 356 N CA 1.823 54.917 53.050 0.073 0.000 0.852 356 N CB -0.391 38.120 38.487 0.040 0.000 1.018 356 N HN 0.477 nan 8.380 nan 0.000 0.423 357 E N 0.211 120.404 120.200 -0.011 0.000 2.160 357 E HA -0.101 4.269 4.350 0.034 0.000 0.195 357 E C 2.035 178.595 176.600 -0.068 0.000 0.991 357 E CA 1.159 57.538 56.400 -0.035 0.000 0.810 357 E CB -0.527 29.138 29.700 -0.060 0.000 0.742 357 E HN 0.435 nan 8.360 nan 0.000 0.466 358 G N -0.419 108.325 108.800 -0.093 0.000 2.422 358 G HA2 -0.239 3.741 3.960 0.034 0.000 0.218 358 G HA3 -0.239 3.741 3.960 0.034 0.000 0.218 358 G C 1.189 175.952 174.900 -0.229 0.000 1.146 358 G CA 0.396 45.380 45.100 -0.194 0.000 0.769 358 G HN 0.187 nan 8.290 nan 0.000 0.547 359 F N 1.032 120.911 119.950 -0.119 0.000 2.325 359 F HA 0.106 4.653 4.527 0.033 0.000 0.299 359 F C 2.301 178.086 175.800 -0.025 0.000 1.090 359 F CA 1.118 59.094 58.000 -0.039 0.000 1.392 359 F CB -0.017 39.015 39.000 0.054 0.000 1.053 359 F HN 0.123 nan 8.300 nan 0.000 0.521 360 D N 0.253 120.712 120.400 0.098 0.000 2.084 360 D HA -0.168 4.493 4.640 0.034 0.000 0.194 360 D C 2.335 178.619 176.300 -0.027 0.000 0.990 360 D CA 1.217 55.240 54.000 0.038 0.000 0.826 360 D CB -0.266 40.538 40.800 0.008 0.000 0.971 360 D HN 0.120 nan 8.370 nan 0.000 0.453 361 L N 0.163 121.322 121.223 -0.107 0.000 1.990 361 L HA -0.197 4.163 4.340 0.034 0.000 0.213 361 L C 2.327 179.123 176.870 -0.124 0.000 1.072 361 L CA 0.631 55.365 54.840 -0.176 0.000 0.755 361 L CB -0.504 41.329 42.059 -0.377 0.000 0.889 361 L HN 0.163 nan 8.230 nan 0.000 0.432 362 L N 0.109 121.253 121.223 -0.132 0.000 1.971 362 L HA -0.259 4.102 4.340 0.034 0.000 0.215 362 L C 2.728 179.586 176.870 -0.020 0.000 1.072 362 L CA 1.875 56.659 54.840 -0.094 0.000 0.758 362 L CB -0.502 41.463 42.059 -0.157 0.000 0.889 362 L HN 0.101 nan 8.230 nan 0.000 0.433 363 R N -0.634 119.878 120.500 0.020 0.000 2.152 363 R HA -0.085 4.275 4.340 0.034 0.000 0.232 363 R C 2.052 178.370 176.300 0.030 0.000 1.117 363 R CA 1.304 57.436 56.100 0.053 0.000 0.981 363 R CB -0.498 29.855 30.300 0.089 0.000 0.870 363 R HN 0.669 nan 8.270 nan 0.000 0.451 364 S N -1.150 114.554 115.700 0.006 0.000 2.575 364 S HA 0.158 4.648 4.470 0.034 0.000 0.215 364 S C 1.387 175.985 174.600 -0.004 0.000 0.966 364 S CA 0.213 58.414 58.200 0.001 0.000 0.911 364 S CB 0.850 64.044 63.200 -0.011 0.000 0.780 364 S HN 0.470 nan 8.310 nan 0.000 0.514 365 G N 1.494 110.291 108.800 -0.005 0.000 2.148 365 G HA2 -0.276 3.704 3.960 0.034 0.000 0.254 365 G HA3 -0.276 3.704 3.960 0.034 0.000 0.254 365 G C 0.341 175.239 174.900 -0.003 0.000 0.981 365 G CA 0.387 45.486 45.100 -0.001 0.000 0.670 365 G HN 0.580 nan 8.290 nan 0.000 0.528 366 E N 0.112 120.302 120.200 -0.017 0.000 2.476 366 E HA 0.265 4.635 4.350 0.034 0.000 0.191 366 E C 1.049 177.669 176.600 0.034 0.000 1.064 366 E CA 0.678 57.080 56.400 0.002 0.000 0.866 366 E CB 0.114 29.797 29.700 -0.030 0.000 0.952 366 E HN 0.751 nan 8.360 nan 0.000 0.492 367 S N -1.428 114.272 115.700 0.001 0.000 2.625 367 S HA 0.412 4.902 4.470 0.034 0.000 0.271 367 S C -0.006 174.615 174.600 0.035 0.000 1.161 367 S CA -0.902 57.324 58.200 0.044 0.000 0.820 367 S CB 1.324 64.465 63.200 -0.099 0.000 1.137 367 S HN -0.121 nan 8.310 nan 0.000 0.470 368 I N -0.205 120.401 120.570 0.059 0.000 4.398 368 I HA 0.462 4.653 4.170 0.034 0.000 0.240 368 I C 0.195 176.322 176.117 0.016 0.000 1.053 368 I CA 0.204 61.529 61.300 0.042 0.000 1.750 368 I CB -0.506 37.529 38.000 0.059 0.000 1.561 368 I HN 0.544 nan 8.210 nan 0.000 0.454 369 R N 1.516 122.034 120.500 0.031 0.000 2.360 369 R HA 0.450 4.810 4.340 0.034 0.000 0.318 369 R C -1.070 175.238 176.300 0.013 0.000 0.950 369 R CA -0.241 55.862 56.100 0.005 0.000 0.837 369 R CB 1.227 31.538 30.300 0.018 0.000 1.165 369 R HN 0.184 nan 8.270 nan 0.000 0.458 370 T N 4.581 119.112 114.554 -0.039 0.000 2.743 370 T HA 0.390 4.760 4.350 0.034 0.000 0.292 370 T C 0.594 175.264 174.700 -0.050 0.000 0.972 370 T CA -0.475 61.606 62.100 -0.031 0.000 0.967 370 T CB 0.719 69.514 68.868 -0.122 0.000 0.926 370 T HN 0.199 nan 8.240 nan 0.000 0.459 371 I N 4.625 125.186 120.570 -0.015 0.000 2.352 371 I HA 0.262 4.452 4.170 0.034 0.000 0.290 371 I C 0.228 176.324 176.117 -0.035 0.000 1.036 371 I CA -0.553 60.739 61.300 -0.013 0.000 1.336 371 I CB 0.593 38.597 38.000 0.007 0.000 1.407 371 I HN 0.482 nan 8.210 nan 0.000 0.497 372 L N 6.741 127.933 121.223 -0.051 0.000 2.275 372 L HA 0.365 4.725 4.340 0.034 0.000 0.288 372 L C 0.557 177.355 176.870 -0.120 0.000 1.046 372 L CA -0.475 54.290 54.840 -0.125 0.000 0.805 372 L CB 1.366 43.312 42.059 -0.187 0.000 1.193 372 L HN 0.639 nan 8.230 nan 0.000 0.426 373 T N -0.828 113.652 114.554 -0.124 0.000 2.902 373 T HA 0.662 5.032 4.350 0.034 0.000 0.283 373 T C -0.311 174.317 174.700 -0.121 0.000 1.009 373 T CA -0.577 61.509 62.100 -0.023 0.000 1.051 373 T CB 1.494 70.374 68.868 0.019 0.000 0.999 373 T HN 0.092 nan 8.240 nan 0.000 0.474 374 F N 0.000 119.958 119.950 0.012 0.000 2.286 374 F HA 0.000 4.547 4.527 0.034 0.000 0.279 374 F CA 0.000 58.005 58.000 0.009 0.000 1.383 374 F CB 0.000 38.942 39.000 -0.097 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574