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 1umy_1_C DATA FIRST_RESID 10 DATA SEQUENCE KRGILERLNA GEVVIGDGGF VFALEKRGYV KAGPWTPEAA VEHPEAVRQL DATA SEQUENCE HREFLRAGSN VMQTFTFYAX XXXXXXXXXX XXXXXSGQKV NEAACDIARQ DATA SEQUENCE VADEGDALVA GGVSQTPSYL SCKSETEVKK IFHQQLEVFM KKNVDFLIAE DATA SEQUENCE YFEHVEEAVW AVEALKTSGK PIAATMCIGP EGDLHGVSPG ECAVRLVKAG DATA SEQUENCE AAIVGVNCHF DPSTSLQTIK LMKEGLEAAR LKAYLMSQPL AYHTPDCGKQ DATA SEQUENCE GFIDLPEFPF GLEPRVATRW DIQKYAREAY NLGVRYIGGC CGFEPYHIRA DATA SEQUENCE IAEELAPERG FLPPASEKHG SWGSGLDMHT KPWIRARARK EYWQNLRIAS DATA SEQUENCE GRPYNPSMSK PDAWGVTKGA AELMQQKEAT TEQQLRALFE KQKFKSA 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.591 176.600 -0.016 0.000 0.988 10 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 10 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 11 R N 1.002 121.487 120.500 -0.024 0.000 2.484 11 R HA 0.206 4.546 4.340 0.001 0.000 0.293 11 R C 0.691 176.972 176.300 -0.031 0.000 1.023 11 R CA 0.494 56.576 56.100 -0.030 0.000 1.037 11 R CB -0.076 30.200 30.300 -0.040 0.000 0.951 11 R HN 0.562 nan 8.270 nan 0.000 0.418 12 G N 1.764 110.544 108.800 -0.033 0.000 2.616 12 G HA2 0.107 4.067 3.960 0.001 0.000 0.268 12 G HA3 0.107 4.067 3.960 0.001 0.000 0.268 12 G C 0.912 175.755 174.900 -0.094 0.000 1.213 12 G CA -0.663 44.416 45.100 -0.035 0.000 0.926 12 G HN 0.588 nan 8.290 nan 0.000 0.523 13 I N 0.063 120.547 120.570 -0.144 0.000 2.091 13 I HA -0.194 3.977 4.170 0.001 0.000 0.239 13 I C 2.617 178.563 176.117 -0.284 0.000 1.061 13 I CA 1.447 62.558 61.300 -0.314 0.000 1.317 13 I CB -0.372 37.227 38.000 -0.668 0.000 1.031 13 I HN 0.464 nan 8.210 nan 0.000 0.401 14 L N -0.205 120.886 121.223 -0.219 0.000 2.079 14 L HA -0.225 4.115 4.340 0.001 0.000 0.210 14 L C 2.454 179.230 176.870 -0.157 0.000 1.081 14 L CA 1.491 56.218 54.840 -0.189 0.000 0.752 14 L CB -0.944 41.063 42.059 -0.087 0.000 0.896 14 L HN 0.269 nan 8.230 nan 0.000 0.433 15 E N 0.334 120.468 120.200 -0.110 0.000 2.023 15 E HA -0.206 4.144 4.350 0.001 0.000 0.196 15 E C 2.198 178.739 176.600 -0.098 0.000 1.003 15 E CA 1.241 57.595 56.400 -0.077 0.000 0.809 15 E CB -0.201 29.467 29.700 -0.054 0.000 0.755 15 E HN 0.291 nan 8.360 nan 0.000 0.449 16 R N 0.297 120.725 120.500 -0.120 0.000 2.112 16 R HA -0.182 4.159 4.340 0.001 0.000 0.242 16 R C 2.465 178.673 176.300 -0.152 0.000 1.137 16 R CA 1.651 57.681 56.100 -0.118 0.000 0.944 16 R CB -0.709 29.510 30.300 -0.135 0.000 0.857 16 R HN 0.168 nan 8.270 nan 0.000 0.435 17 L N 0.278 121.332 121.223 -0.281 0.000 2.046 17 L HA -0.187 4.153 4.340 0.001 0.000 0.208 17 L C 1.818 178.547 176.870 -0.234 0.000 1.077 17 L CA 1.561 56.131 54.840 -0.450 0.000 0.747 17 L CB -0.545 40.853 42.059 -1.101 0.000 0.896 17 L HN 0.338 nan 8.230 nan 0.000 0.432 18 N N -0.053 118.567 118.700 -0.133 0.000 2.381 18 N HA -0.102 4.639 4.740 0.001 0.000 0.182 18 N C 1.601 177.130 175.510 0.030 0.000 1.025 18 N CA 0.751 53.827 53.050 0.042 0.000 0.888 18 N CB -0.078 38.433 38.487 0.039 0.000 0.965 18 N HN 0.296 nan 8.380 nan 0.000 0.438 19 A N 0.415 123.230 122.820 -0.007 0.000 2.238 19 A HA 0.315 4.636 4.320 0.001 0.000 0.208 19 A C 1.649 179.249 177.584 0.025 0.000 1.177 19 A CA 0.724 52.766 52.037 0.008 0.000 0.804 19 A CB -0.335 18.662 19.000 -0.005 0.000 0.823 19 A HN 0.336 nan 8.150 nan 0.000 0.482 20 G N -0.736 108.084 108.800 0.033 0.000 2.176 20 G HA2 -0.246 3.715 3.960 0.001 0.000 0.253 20 G HA3 -0.246 3.715 3.960 0.001 0.000 0.253 20 G C -0.004 174.930 174.900 0.056 0.000 0.979 20 G CA 0.335 45.468 45.100 0.055 0.000 0.641 20 G HN 0.624 nan 8.290 nan 0.000 0.530 21 E N -0.555 119.660 120.200 0.026 0.000 2.408 21 E HA 0.409 4.760 4.350 0.001 0.000 0.259 21 E C -0.003 176.613 176.600 0.027 0.000 1.110 21 E CA -0.128 56.295 56.400 0.038 0.000 0.929 21 E CB 1.451 31.158 29.700 0.011 0.000 0.971 21 E HN 0.085 nan 8.360 nan 0.000 0.438 22 V N 3.022 122.968 119.914 0.053 0.000 2.328 22 V HA 0.091 4.211 4.120 0.001 0.000 0.278 22 V C -0.369 175.704 176.094 -0.035 0.000 1.021 22 V CA -0.553 61.770 62.300 0.039 0.000 0.838 22 V CB 1.509 33.392 31.823 0.100 0.000 0.999 22 V HN 0.367 nan 8.190 nan 0.000 0.447 23 V N 7.019 126.856 119.914 -0.128 0.000 2.387 23 V HA 0.245 4.366 4.120 0.001 0.000 0.260 23 V C 0.421 176.306 176.094 -0.348 0.000 1.054 23 V CA -0.254 61.877 62.300 -0.280 0.000 0.967 23 V CB 0.773 32.301 31.823 -0.492 0.000 1.036 23 V HN 0.542 nan 8.190 nan 0.000 0.481 24 I N 5.077 125.518 120.570 -0.215 0.000 2.452 24 I HA 0.271 4.442 4.170 0.001 0.000 0.287 24 I C 1.123 177.102 176.117 -0.231 0.000 1.079 24 I CA 0.642 61.848 61.300 -0.156 0.000 1.387 24 I CB 0.787 38.759 38.000 -0.046 0.000 1.404 24 I HN 0.636 nan 8.210 nan 0.000 0.522 25 G N 5.689 114.365 108.800 -0.207 0.000 2.547 25 G HA2 0.393 4.354 3.960 0.001 0.000 0.291 25 G HA3 0.393 4.354 3.960 0.001 0.000 0.291 25 G C -0.286 174.552 174.900 -0.103 0.000 1.211 25 G CA -0.426 44.596 45.100 -0.130 0.000 0.950 25 G HN 0.675 nan 8.290 nan 0.000 0.504 26 D N -1.026 119.291 120.400 -0.138 0.000 2.478 26 D HA 0.578 5.218 4.640 0.001 0.000 0.263 26 D C 0.803 176.807 176.300 -0.493 0.000 1.153 26 D CA -0.143 53.656 54.000 -0.335 0.000 1.038 26 D CB 0.723 41.313 40.800 -0.349 0.000 1.120 26 D HN 0.554 nan 8.370 nan 0.000 0.564 27 G N -1.997 106.209 108.800 -0.989 0.000 2.695 27 G HA2 0.469 4.429 3.960 0.001 0.000 0.213 27 G HA3 0.469 4.429 3.960 0.001 0.000 0.213 27 G C 0.191 174.944 174.900 -0.244 0.000 1.406 27 G CA -0.642 44.146 45.100 -0.520 0.000 1.049 27 G HN 0.557 nan 8.290 nan 0.000 0.573 28 G N -0.336 108.522 108.800 0.097 0.000 2.985 28 G HA2 0.330 4.290 3.960 0.001 0.000 0.282 28 G HA3 0.330 4.290 3.960 0.001 0.000 0.282 28 G C 0.489 175.586 174.900 0.328 0.000 0.791 28 G CA -0.373 44.840 45.100 0.187 0.000 1.934 28 G HN 0.297 nan 8.290 nan 0.000 0.563 29 F N 2.448 122.472 119.950 0.122 0.000 2.011 29 F HA -0.239 4.288 4.527 0.000 0.000 0.296 29 F C 2.728 178.639 175.800 0.186 0.000 1.144 29 F CA 2.172 60.257 58.000 0.142 0.000 1.185 29 F CB -0.259 38.740 39.000 -0.001 0.000 0.961 29 F HN 0.243 nan 8.300 nan 0.000 0.485 30 V N -0.166 120.028 119.914 0.466 0.000 2.277 30 V HA -0.404 3.717 4.120 0.001 0.000 0.253 30 V C 2.349 178.826 176.094 0.638 0.000 1.067 30 V CA 2.296 64.934 62.300 0.564 0.000 1.047 30 V CB -1.184 30.985 31.823 0.576 0.000 0.649 30 V HN 0.371 nan 8.190 nan 0.000 0.447 31 F N 0.126 120.271 119.950 0.324 0.000 2.186 31 F HA -0.092 4.436 4.527 0.000 0.000 0.299 31 F C 2.512 178.455 175.800 0.237 0.000 1.090 31 F CA 0.720 58.931 58.000 0.351 0.000 1.307 31 F CB -0.260 38.935 39.000 0.324 0.000 1.019 31 F HN 0.143 nan 8.300 nan 0.000 0.489 32 A N 0.182 123.202 122.820 0.333 0.000 1.933 32 A HA -0.149 4.171 4.320 0.001 0.000 0.218 32 A C 2.075 179.674 177.584 0.024 0.000 1.175 32 A CA 1.208 53.328 52.037 0.139 0.000 0.628 32 A CB -0.919 18.124 19.000 0.072 0.000 0.814 32 A HN 0.403 nan 8.150 nan 0.000 0.444 33 L N -0.731 120.479 121.223 -0.023 0.000 2.217 33 L HA -0.100 4.241 4.340 0.001 0.000 0.211 33 L C 2.649 179.570 176.870 0.085 0.000 1.107 33 L CA 1.103 55.939 54.840 -0.006 0.000 0.783 33 L CB -0.377 41.630 42.059 -0.088 0.000 0.919 33 L HN 0.463 nan 8.230 nan 0.000 0.442 34 E N 1.337 121.611 120.200 0.122 0.000 2.072 34 E HA -0.206 4.145 4.350 0.001 0.000 0.191 34 E C 1.907 178.488 176.600 -0.033 0.000 0.985 34 E CA 1.330 57.750 56.400 0.035 0.000 0.801 34 E CB 0.164 29.886 29.700 0.037 0.000 0.750 34 E HN 0.408 nan 8.360 nan 0.000 0.452 35 K N -0.042 120.357 120.400 -0.002 0.000 2.288 35 K HA -0.007 4.313 4.320 0.001 0.000 0.201 35 K C 2.122 178.692 176.600 -0.051 0.000 1.048 35 K CA 0.622 56.897 56.287 -0.020 0.000 0.956 35 K CB 0.087 32.600 32.500 0.021 0.000 0.746 35 K HN 0.020 nan 8.250 nan 0.000 0.461 36 R N -0.486 119.986 120.500 -0.047 0.000 2.300 36 R HA 0.063 4.403 4.340 0.001 0.000 0.199 36 R C 0.675 176.779 176.300 -0.327 0.000 0.920 36 R CA 0.558 56.615 56.100 -0.071 0.000 1.046 36 R CB 0.667 31.017 30.300 0.083 0.000 0.984 36 R HN 0.279 nan 8.270 nan 0.000 0.493 37 G N 0.579 109.173 108.800 -0.344 0.000 2.142 37 G HA2 -0.268 3.692 3.960 0.001 0.000 0.225 37 G HA3 -0.268 3.692 3.960 0.001 0.000 0.225 37 G C -0.017 174.410 174.900 -0.788 0.000 1.015 37 G CA -0.200 44.574 45.100 -0.543 0.000 0.716 37 G HN 0.398 nan 8.290 nan 0.000 0.508 38 Y N -1.414 118.827 120.300 -0.098 0.000 2.527 38 Y HA 0.517 5.068 4.550 0.001 0.000 0.247 38 Y C 0.892 176.826 175.900 0.055 0.000 1.138 38 Y CA -0.349 57.707 58.100 -0.074 0.000 1.228 38 Y CB 1.174 39.586 38.460 -0.081 0.000 1.252 38 Y HN 0.223 nan 8.280 nan 0.000 0.531 39 V N 1.054 121.055 119.914 0.145 0.000 2.638 39 V HA 0.307 4.427 4.120 0.001 0.000 0.306 39 V C -0.616 175.464 176.094 -0.022 0.000 1.052 39 V CA -1.522 60.883 62.300 0.175 0.000 0.885 39 V CB 2.374 34.399 31.823 0.336 0.000 0.999 39 V HN -0.023 nan 8.190 nan 0.000 0.424 40 K N 3.247 123.602 120.400 -0.076 0.000 2.183 40 K HA 0.766 5.086 4.320 0.001 0.000 0.274 40 K C 0.041 176.284 176.600 -0.594 0.000 1.009 40 K CA -0.330 55.814 56.287 -0.240 0.000 0.888 40 K CB 1.440 33.866 32.500 -0.123 0.000 1.078 40 K HN 0.889 nan 8.250 nan 0.000 0.459 41 A N 2.879 125.155 122.820 -0.907 0.000 2.401 41 A HA 0.545 4.866 4.320 0.001 0.000 0.259 41 A C 0.934 178.059 177.584 -0.764 0.000 1.103 41 A CA 0.668 51.674 52.037 -1.718 0.000 0.789 41 A CB 0.196 18.420 19.000 -1.294 0.000 1.035 41 A HN 1.037 nan 8.150 nan 0.000 0.491 42 G N 1.931 110.376 108.800 -0.592 0.000 3.131 42 G HA2 -0.156 3.804 3.960 0.001 0.000 0.198 42 G HA3 -0.156 3.804 3.960 0.001 0.000 0.198 42 G C -0.606 174.433 174.900 0.232 0.000 1.435 42 G CA 0.401 45.532 45.100 0.052 0.000 1.016 42 G HN 0.761 nan 8.290 nan 0.000 0.499 43 P HA 0.170 nan 4.420 nan 0.000 0.229 43 P C 0.226 177.753 177.300 0.378 0.000 1.160 43 P CA 0.872 64.103 63.100 0.217 0.000 0.855 43 P CB 0.035 31.807 31.700 0.121 0.000 0.898 44 W N 2.330 123.731 121.300 0.169 0.000 7.168 44 W HA -0.169 4.492 4.660 0.001 0.000 0.415 44 W C 0.303 176.946 176.519 0.207 0.000 1.614 44 W CA 0.780 58.248 57.345 0.205 0.000 1.165 44 W CB -2.856 26.745 29.460 0.235 0.000 2.824 44 W HN 0.060 nan 8.180 nan 0.000 1.619 45 T N -1.747 113.008 114.554 0.335 0.000 2.918 45 T HA 0.551 4.902 4.350 0.001 0.000 0.283 45 T C -1.159 173.577 174.700 0.060 0.000 1.001 45 T CA -1.474 60.774 62.100 0.247 0.000 1.041 45 T CB 2.413 71.454 68.868 0.287 0.000 1.028 45 T HN -0.003 nan 8.240 nan 0.000 0.511 46 P HA 0.143 nan 4.420 nan 0.000 0.259 46 P C 0.887 177.964 177.300 -0.372 0.000 1.530 46 P CA -0.120 62.507 63.100 -0.788 0.000 1.022 46 P CB 0.098 30.754 31.700 -1.739 0.000 1.514 47 E N 0.172 120.262 120.200 -0.183 0.000 2.501 47 E HA -0.127 4.223 4.350 0.001 0.000 0.203 47 E C 1.243 177.887 176.600 0.073 0.000 1.072 47 E CA 0.777 57.129 56.400 -0.080 0.000 0.885 47 E CB -0.816 28.887 29.700 0.006 0.000 0.813 47 E HN 0.223 nan 8.360 nan 0.000 0.556 48 A N 1.257 124.215 122.820 0.229 0.000 2.119 48 A HA 0.287 4.607 4.320 0.001 0.000 0.216 48 A C 2.408 180.139 177.584 0.245 0.000 1.152 48 A CA 0.967 53.209 52.037 0.342 0.000 0.708 48 A CB -0.335 18.946 19.000 0.469 0.000 0.805 48 A HN 0.377 nan 8.150 nan 0.000 0.460 49 A N -0.057 122.913 122.820 0.249 0.000 2.076 49 A HA 0.007 4.327 4.320 0.001 0.000 0.220 49 A C 2.096 179.733 177.584 0.089 0.000 1.160 49 A CA 2.179 54.340 52.037 0.206 0.000 0.653 49 A CB -0.671 18.435 19.000 0.176 0.000 0.801 49 A HN 1.215 nan 8.150 nan 0.000 0.455 50 V N -4.485 115.451 119.914 0.037 0.000 3.455 50 V HA 0.158 4.278 4.120 0.001 0.000 0.250 50 V C 1.552 177.609 176.094 -0.062 0.000 1.230 50 V CA 1.045 63.341 62.300 -0.006 0.000 1.105 50 V CB -0.334 31.480 31.823 -0.016 0.000 0.850 50 V HN 0.440 nan 8.190 nan 0.000 0.461 51 E N 0.375 120.514 120.200 -0.101 0.000 2.170 51 E HA 0.065 4.415 4.350 0.001 0.000 0.191 51 E C 0.156 176.314 176.600 -0.737 0.000 0.981 51 E CA 1.041 57.221 56.400 -0.366 0.000 0.830 51 E CB 0.026 29.532 29.700 -0.324 0.000 0.775 51 E HN 0.755 nan 8.360 nan 0.000 0.470 52 H N -0.658 118.438 119.070 0.043 0.000 2.600 52 H HA 0.112 4.669 4.556 0.001 0.000 0.224 52 H C -2.083 173.200 175.328 -0.074 0.000 1.413 52 H CA -1.202 54.829 56.048 -0.028 0.000 1.401 52 H CB 0.854 30.569 29.762 -0.079 0.000 1.772 52 H HN 0.076 nan 8.280 nan 0.000 0.528 53 P HA -0.225 nan 4.420 nan 0.000 0.215 53 P C 1.592 178.902 177.300 0.016 0.000 1.153 53 P CA 1.413 64.539 63.100 0.044 0.000 0.853 53 P CB 0.450 32.173 31.700 0.038 0.000 0.788 54 E N 1.202 121.398 120.200 -0.007 0.000 2.209 54 E HA -0.184 4.166 4.350 0.001 0.000 0.196 54 E C 1.899 178.445 176.600 -0.090 0.000 0.993 54 E CA 1.793 58.178 56.400 -0.025 0.000 0.819 54 E CB -1.331 28.361 29.700 -0.014 0.000 0.745 54 E HN 0.234 nan 8.360 nan 0.000 0.477 55 A N 1.601 124.296 122.820 -0.209 0.000 1.854 55 A HA -0.020 4.301 4.320 0.001 0.000 0.214 55 A C 2.679 180.103 177.584 -0.267 0.000 1.192 55 A CA 1.558 53.352 52.037 -0.406 0.000 0.611 55 A CB -0.783 17.570 19.000 -1.078 0.000 0.832 55 A HN 0.138 nan 8.150 nan 0.000 0.442 56 V N 0.427 120.247 119.914 -0.156 0.000 2.324 56 V HA -0.308 3.813 4.120 0.001 0.000 0.250 56 V C 2.650 178.826 176.094 0.136 0.000 1.060 56 V CA 2.459 64.770 62.300 0.019 0.000 1.042 56 V CB -0.943 30.996 31.823 0.193 0.000 0.650 56 V HN 0.651 nan 8.190 nan 0.000 0.450 57 R N -0.024 120.545 120.500 0.114 0.000 2.070 57 R HA -0.264 4.077 4.340 0.001 0.000 0.233 57 R C 2.477 178.843 176.300 0.110 0.000 1.137 57 R CA 2.155 58.348 56.100 0.155 0.000 0.945 57 R CB -0.353 30.002 30.300 0.091 0.000 0.845 57 R HN 0.504 nan 8.270 nan 0.000 0.430 58 Q N 0.786 120.593 119.800 0.011 0.000 2.135 58 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 58 Q C 1.929 177.899 176.000 -0.050 0.000 0.981 58 Q CA 1.632 57.419 55.803 -0.026 0.000 0.856 58 Q CB -0.359 28.336 28.738 -0.072 0.000 0.902 58 Q HN 0.491 nan 8.270 nan 0.000 0.425 59 L N -0.704 120.463 121.223 -0.093 0.000 2.005 59 L HA -0.210 4.131 4.340 0.001 0.000 0.207 59 L C 2.335 179.272 176.870 0.112 0.000 1.072 59 L CA 1.518 56.250 54.840 -0.179 0.000 0.744 59 L CB -0.521 41.240 42.059 -0.497 0.000 0.895 59 L HN 0.431 nan 8.230 nan 0.000 0.433 60 H N 0.163 119.478 119.070 0.407 0.000 2.390 60 H HA -0.187 4.370 4.556 0.001 0.000 0.298 60 H C 2.408 177.866 175.328 0.217 0.000 1.106 60 H CA 1.550 57.829 56.048 0.386 0.000 1.297 60 H CB -0.089 29.801 29.762 0.215 0.000 1.375 60 H HN 0.317 nan 8.280 nan 0.000 0.509 61 R N 0.459 121.100 120.500 0.235 0.000 2.092 61 R HA -0.074 4.266 4.340 0.001 0.000 0.231 61 R C 2.306 178.644 176.300 0.062 0.000 1.119 61 R CA 0.972 57.147 56.100 0.124 0.000 0.970 61 R CB 0.039 30.382 30.300 0.072 0.000 0.864 61 R HN 0.491 nan 8.270 nan 0.000 0.440 62 E N -0.190 119.989 120.200 -0.035 0.000 2.106 62 E HA -0.157 4.194 4.350 0.001 0.000 0.192 62 E C 1.640 178.177 176.600 -0.105 0.000 0.984 62 E CA 1.073 57.388 56.400 -0.141 0.000 0.806 62 E CB -0.060 29.456 29.700 -0.306 0.000 0.750 62 E HN 0.320 nan 8.360 nan 0.000 0.458 63 F N 0.483 120.497 119.950 0.107 0.000 2.128 63 F HA -0.155 4.373 4.527 0.001 0.000 0.295 63 F C 2.329 178.185 175.800 0.093 0.000 1.100 63 F CA 0.217 58.285 58.000 0.113 0.000 1.260 63 F CB -0.132 38.970 39.000 0.170 0.000 1.009 63 F HN 0.044 nan 8.300 nan 0.000 0.476 64 L N 0.862 122.252 121.223 0.279 0.000 2.042 64 L HA -0.225 4.115 4.340 0.001 0.000 0.210 64 L C 2.464 179.410 176.870 0.127 0.000 1.076 64 L CA 1.767 56.711 54.840 0.173 0.000 0.749 64 L CB -0.631 41.507 42.059 0.132 0.000 0.893 64 L HN 0.028 nan 8.230 nan 0.000 0.432 65 R N -0.646 119.914 120.500 0.099 0.000 2.115 65 R HA -0.093 4.247 4.340 0.001 0.000 0.230 65 R C 2.008 178.354 176.300 0.076 0.000 1.111 65 R CA 1.121 57.262 56.100 0.068 0.000 0.976 65 R CB -0.319 29.999 30.300 0.031 0.000 0.870 65 R HN 0.499 nan 8.270 nan 0.000 0.445 66 A N -0.583 122.295 122.820 0.096 0.000 2.168 66 A HA 0.132 4.453 4.320 0.001 0.000 0.215 66 A C 1.452 179.101 177.584 0.108 0.000 1.152 66 A CA 1.108 53.203 52.037 0.097 0.000 0.716 66 A CB -0.161 18.925 19.000 0.143 0.000 0.794 66 A HN 0.606 nan 8.150 nan 0.000 0.465 67 G N -1.661 107.215 108.800 0.126 0.000 2.192 67 G HA2 -0.149 3.811 3.960 0.001 0.000 0.193 67 G HA3 -0.149 3.811 3.960 0.001 0.000 0.193 67 G C 0.405 175.372 174.900 0.112 0.000 0.999 67 G CA 0.384 45.559 45.100 0.125 0.000 0.659 67 G HN 0.962 nan 8.290 nan 0.000 0.503 68 S N -0.157 115.619 115.700 0.126 0.000 2.549 68 S HA 0.331 4.801 4.470 0.001 0.000 0.286 68 S C 1.295 175.929 174.600 0.056 0.000 1.314 68 S CA 0.833 59.084 58.200 0.084 0.000 1.062 68 S CB 0.271 63.551 63.200 0.133 0.000 0.865 68 S HN 0.442 nan 8.310 nan 0.000 0.498 69 N N 1.986 120.683 118.700 -0.006 0.000 2.254 69 N HA 0.183 4.924 4.740 0.001 0.000 0.190 69 N C -1.138 174.367 175.510 -0.008 0.000 1.107 69 N CA -0.132 52.910 53.050 -0.014 0.000 0.869 69 N CB 0.824 39.274 38.487 -0.062 0.000 0.983 69 N HN 0.272 nan 8.380 nan 0.000 0.487 70 V N 1.816 121.725 119.914 -0.008 0.000 2.531 70 V HA 0.379 4.500 4.120 0.001 0.000 0.301 70 V C -0.615 175.475 176.094 -0.007 0.000 1.034 70 V CA -0.601 61.719 62.300 0.033 0.000 0.865 70 V CB 1.938 33.835 31.823 0.122 0.000 0.995 70 V HN 0.155 nan 8.190 nan 0.000 0.424 71 M N 4.147 123.710 119.600 -0.061 0.000 2.103 71 M HA 0.427 4.907 4.480 0.001 0.000 0.350 71 M C -0.233 175.958 176.300 -0.182 0.000 1.100 71 M CA -0.172 55.046 55.300 -0.136 0.000 1.042 71 M CB 0.888 33.320 32.600 -0.279 0.000 1.368 71 M HN 0.670 nan 8.290 nan 0.000 0.404 72 Q N 1.803 121.529 119.800 -0.123 0.000 2.304 72 Q HA 0.192 4.533 4.340 0.001 0.000 0.260 72 Q C 0.475 176.414 176.000 -0.101 0.000 0.965 72 Q CA -0.062 55.656 55.803 -0.143 0.000 0.898 72 Q CB 0.915 29.596 28.738 -0.095 0.000 1.196 72 Q HN 0.681 nan 8.270 nan 0.000 0.402 73 T N -0.442 114.055 114.554 -0.095 0.000 2.934 73 T HA -0.041 4.309 4.350 0.001 0.000 0.306 73 T C 0.041 174.818 174.700 0.128 0.000 1.042 73 T CA -0.346 61.774 62.100 0.033 0.000 1.145 73 T CB 0.225 69.180 68.868 0.143 0.000 0.982 73 T HN 0.443 nan 8.240 nan 0.000 0.544 74 F N 4.386 124.313 119.950 -0.037 0.000 2.833 74 F HA 0.269 4.797 4.527 0.001 0.000 0.327 74 F C 0.876 176.714 175.800 0.063 0.000 1.184 74 F CA -1.201 56.786 58.000 -0.022 0.000 1.328 74 F CB -1.344 37.631 39.000 -0.042 0.000 1.440 74 F HN 0.872 nan 8.300 nan 0.000 0.569 75 T N -0.489 114.099 114.554 0.057 0.000 2.897 75 T HA 0.648 4.998 4.350 0.001 0.000 0.278 75 T C -0.187 174.597 174.700 0.140 0.000 0.981 75 T CA -0.518 61.609 62.100 0.044 0.000 0.973 75 T CB 2.021 71.019 68.868 0.217 0.000 1.092 75 T HN 0.365 nan 8.240 nan 0.000 0.543 76 F N -1.650 118.286 119.950 -0.023 0.000 3.049 76 F HA 0.652 5.179 4.527 0.000 0.000 0.329 76 F C -1.775 174.084 175.800 0.097 0.000 1.208 76 F CA -1.933 56.090 58.000 0.040 0.000 0.956 76 F CB 1.370 40.377 39.000 0.011 0.000 1.469 76 F HN 0.552 nan 8.300 nan 0.000 0.516 77 Y N 2.600 122.703 120.300 -0.328 0.000 2.587 77 Y HA 0.724 5.275 4.550 0.001 0.000 0.328 77 Y C -0.173 175.192 175.900 -0.892 0.000 0.980 77 Y CA -1.304 56.536 58.100 -0.433 0.000 1.272 77 Y CB 0.346 38.709 38.460 -0.162 0.000 1.094 77 Y HN 0.861 nan 8.280 nan 0.000 0.503 96 G N 1.805 110.737 108.800 0.221 0.000 2.464 96 G HA2 -0.044 3.916 3.960 0.001 0.000 0.217 96 G HA3 -0.044 3.916 3.960 0.001 0.000 0.217 96 G C 0.986 176.111 174.900 0.375 0.000 1.138 96 G CA 0.822 46.225 45.100 0.505 0.000 0.793 96 G HN 0.732 nan 8.290 nan 0.000 0.539 97 Q N -0.138 119.764 119.800 0.171 0.000 2.119 97 Q HA -0.067 4.273 4.340 0.001 0.000 0.201 97 Q C 2.424 178.453 176.000 0.050 0.000 0.972 97 Q CA 1.221 57.075 55.803 0.086 0.000 0.847 97 Q CB -0.036 28.715 28.738 0.021 0.000 0.903 97 Q HN 0.284 nan 8.270 nan 0.000 0.433 98 K N -0.375 120.051 120.400 0.043 0.000 2.097 98 K HA -0.111 4.209 4.320 0.001 0.000 0.206 98 K C 1.884 178.484 176.600 -0.001 0.000 1.049 98 K CA 1.146 57.443 56.287 0.017 0.000 0.933 98 K CB -0.215 32.296 32.500 0.018 0.000 0.717 98 K HN 0.072 nan 8.250 nan 0.000 0.442 99 V N 1.114 121.018 119.914 -0.016 0.000 2.220 99 V HA -0.347 3.774 4.120 0.001 0.000 0.246 99 V C 1.705 177.732 176.094 -0.112 0.000 1.049 99 V CA 2.365 64.596 62.300 -0.116 0.000 1.003 99 V CB -0.803 30.830 31.823 -0.317 0.000 0.634 99 V HN 0.419 nan 8.190 nan 0.000 0.444 100 N N -0.188 118.466 118.700 -0.076 0.000 2.060 100 N HA -0.251 4.489 4.740 0.001 0.000 0.195 100 N C 1.849 177.351 175.510 -0.014 0.000 1.028 100 N CA 1.840 54.871 53.050 -0.031 0.000 0.861 100 N CB -0.192 38.316 38.487 0.035 0.000 1.029 100 N HN 0.644 nan 8.380 nan 0.000 0.428 101 E N 0.550 120.742 120.200 -0.012 0.000 2.047 101 E HA -0.131 4.220 4.350 0.001 0.000 0.191 101 E C 2.160 178.769 176.600 0.015 0.000 0.987 101 E CA 0.943 57.342 56.400 -0.002 0.000 0.799 101 E CB -0.125 29.571 29.700 -0.005 0.000 0.752 101 E HN 0.404 nan 8.360 nan 0.000 0.449 102 A N 1.727 124.555 122.820 0.013 0.000 1.940 102 A HA -0.152 4.168 4.320 0.001 0.000 0.219 102 A C 2.395 180.013 177.584 0.057 0.000 1.176 102 A CA 1.761 53.815 52.037 0.028 0.000 0.631 102 A CB -0.626 18.387 19.000 0.022 0.000 0.814 102 A HN 0.293 nan 8.150 nan 0.000 0.446 103 A N -0.776 122.081 122.820 0.062 0.000 1.858 103 A HA -0.175 4.145 4.320 0.001 0.000 0.216 103 A C 2.317 179.962 177.584 0.102 0.000 1.190 103 A CA 1.644 53.755 52.037 0.124 0.000 0.617 103 A CB -1.413 17.652 19.000 0.108 0.000 0.827 103 A HN 0.620 nan 8.150 nan 0.000 0.443 104 C N -0.180 119.168 119.300 0.079 0.000 2.403 104 C HA -0.140 4.321 4.460 0.001 0.000 0.277 104 C C 2.386 177.391 174.990 0.025 0.000 1.248 104 C CA 1.137 60.195 59.018 0.065 0.000 1.762 104 C CB -1.300 26.495 27.740 0.092 0.000 2.014 104 C HN 0.592 nan 8.230 nan 0.000 0.486 105 D N 0.820 121.239 120.400 0.032 0.000 2.084 105 D HA -0.069 4.572 4.640 0.001 0.000 0.194 105 D C 1.961 178.271 176.300 0.016 0.000 0.990 105 D CA 1.161 55.174 54.000 0.021 0.000 0.826 105 D CB -0.433 40.382 40.800 0.026 0.000 0.971 105 D HN 0.459 nan 8.370 nan 0.000 0.453 106 I N 1.381 121.977 120.570 0.044 0.000 2.208 106 I HA -0.289 3.881 4.170 0.001 0.000 0.245 106 I C 2.545 178.653 176.117 -0.015 0.000 1.097 106 I CA 1.095 62.435 61.300 0.066 0.000 1.363 106 I CB -0.337 37.759 38.000 0.160 0.000 1.051 106 I HN -0.079 nan 8.210 nan 0.000 0.413 107 A N 1.178 123.937 122.820 -0.102 0.000 1.851 107 A HA -0.301 4.020 4.320 0.001 0.000 0.216 107 A C 2.352 179.811 177.584 -0.209 0.000 1.195 107 A CA 2.357 54.184 52.037 -0.351 0.000 0.622 107 A CB -0.673 18.152 19.000 -0.291 0.000 0.831 107 A HN 0.337 nan 8.150 nan 0.000 0.444 108 R N 0.246 120.683 120.500 -0.106 0.000 2.103 108 R HA -0.218 4.122 4.340 0.001 0.000 0.242 108 R C 2.333 178.605 176.300 -0.046 0.000 1.142 108 R CA 2.425 58.487 56.100 -0.064 0.000 0.960 108 R CB -0.928 29.354 30.300 -0.030 0.000 0.858 108 R HN 0.743 nan 8.270 nan 0.000 0.439 109 Q N -0.346 119.435 119.800 -0.031 0.000 2.061 109 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 109 Q C 1.819 177.813 176.000 -0.011 0.000 0.984 109 Q CA 2.295 58.092 55.803 -0.010 0.000 0.846 109 Q CB -0.087 28.656 28.738 0.008 0.000 0.902 109 Q HN 0.297 nan 8.270 nan 0.000 0.421 110 V N 1.195 121.096 119.914 -0.022 0.000 2.358 110 V HA -0.209 3.911 4.120 0.001 0.000 0.246 110 V C 2.479 178.563 176.094 -0.017 0.000 1.047 110 V CA 1.569 63.868 62.300 -0.002 0.000 1.035 110 V CB -1.037 30.800 31.823 0.025 0.000 0.658 110 V HN 0.554 nan 8.190 nan 0.000 0.452 111 A N -0.090 122.695 122.820 -0.058 0.000 1.908 111 A HA -0.288 4.032 4.320 0.001 0.000 0.218 111 A C 2.004 179.576 177.584 -0.019 0.000 1.181 111 A CA 2.149 54.160 52.037 -0.044 0.000 0.627 111 A CB -0.647 18.312 19.000 -0.067 0.000 0.818 111 A HN 0.528 nan 8.150 nan 0.000 0.445 112 D N -0.340 120.049 120.400 -0.018 0.000 2.178 112 D HA -0.111 4.530 4.640 0.001 0.000 0.201 112 D C 1.707 178.004 176.300 -0.004 0.000 0.980 112 D CA 1.179 55.173 54.000 -0.010 0.000 0.842 112 D CB -0.347 40.448 40.800 -0.008 0.000 0.948 112 D HN 0.663 nan 8.370 nan 0.000 0.472 113 E N -0.033 120.168 120.200 0.002 0.000 2.409 113 E HA 0.088 4.438 4.350 0.001 0.000 0.198 113 E C 1.130 177.734 176.600 0.008 0.000 1.024 113 E CA 0.343 56.748 56.400 0.008 0.000 0.861 113 E CB 0.330 30.040 29.700 0.017 0.000 0.788 113 E HN 0.155 nan 8.360 nan 0.000 0.521 114 G N 0.277 109.080 108.800 0.006 0.000 2.870 114 G HA2 0.107 4.068 3.960 0.001 0.000 0.299 114 G HA3 0.107 4.068 3.960 0.001 0.000 0.299 114 G C -1.463 173.434 174.900 -0.006 0.000 1.324 114 G CA -0.683 44.420 45.100 0.005 0.000 0.808 114 G HN -0.056 nan 8.290 nan 0.000 0.535 115 D N 0.499 120.892 120.400 -0.011 0.000 2.713 115 D HA 0.555 5.196 4.640 0.001 0.000 0.229 115 D C 0.277 176.575 176.300 -0.004 0.000 1.136 115 D CA 0.320 54.305 54.000 -0.025 0.000 1.010 115 D CB -0.292 40.471 40.800 -0.060 0.000 1.084 115 D HN 0.647 nan 8.370 nan 0.000 0.495 116 A N 1.414 124.234 122.820 0.001 0.000 2.594 116 A HA 0.692 5.012 4.320 0.001 0.000 0.291 116 A C -1.578 176.015 177.584 0.015 0.000 1.105 116 A CA -0.702 51.342 52.037 0.010 0.000 0.694 116 A CB 1.040 20.049 19.000 0.016 0.000 1.291 116 A HN 0.244 nan 8.150 nan 0.000 0.410 117 L N -0.100 121.149 121.223 0.044 0.000 2.303 117 L HA 0.735 5.075 4.340 0.001 0.000 0.266 117 L C -0.066 176.808 176.870 0.008 0.000 1.011 117 L CA -0.690 54.191 54.840 0.069 0.000 0.818 117 L CB 1.703 43.885 42.059 0.206 0.000 1.326 117 L HN 0.456 nan 8.230 nan 0.000 0.435 118 V N 0.456 120.335 119.914 -0.059 0.000 2.547 118 V HA 0.892 5.013 4.120 0.001 0.000 0.299 118 V C -0.210 175.657 176.094 -0.378 0.000 1.040 118 V CA -0.649 61.544 62.300 -0.178 0.000 0.913 118 V CB 1.509 33.246 31.823 -0.144 0.000 0.992 118 V HN 0.853 nan 8.190 nan 0.000 0.449 119 A N 2.674 125.184 122.820 -0.517 0.000 2.374 119 A HA 0.842 5.162 4.320 0.001 0.000 0.305 119 A C -0.040 177.133 177.584 -0.685 0.000 1.053 119 A CA -0.198 51.313 52.037 -0.876 0.000 0.726 119 A CB 1.621 19.875 19.000 -1.245 0.000 1.229 119 A HN 1.074 nan 8.150 nan 0.000 0.431 120 G N 0.488 108.735 108.800 -0.922 0.000 2.348 120 G HA2 0.598 4.559 3.960 0.001 0.000 0.312 120 G HA3 0.598 4.559 3.960 0.001 0.000 0.312 120 G C 0.063 174.325 174.900 -1.063 0.000 1.126 120 G CA 0.080 44.242 45.100 -1.563 0.000 0.865 120 G HN 1.211 nan 8.290 nan 0.000 0.474 121 G N -0.928 107.524 108.800 -0.579 0.000 2.533 121 G HA2 0.817 4.778 3.960 0.001 0.000 0.304 121 G HA3 0.817 4.778 3.960 0.001 0.000 0.304 121 G C -0.847 174.111 174.900 0.095 0.000 1.263 121 G CA -0.301 44.687 45.100 -0.187 0.000 0.964 121 G HN 1.552 nan 8.290 nan 0.000 0.479 122 V N -1.643 118.308 119.914 0.062 0.000 3.049 122 V HA 0.960 5.080 4.120 0.001 0.000 0.309 122 V C -0.217 175.979 176.094 0.170 0.000 1.148 122 V CA -0.332 62.051 62.300 0.139 0.000 0.990 122 V CB 1.273 33.111 31.823 0.026 0.000 1.039 122 V HN 1.499 nan 8.190 nan 0.000 0.430 123 S N 1.612 117.499 115.700 0.312 0.000 2.794 123 S HA 0.545 5.015 4.470 0.001 0.000 0.299 123 S C -0.901 173.875 174.600 0.293 0.000 1.179 123 S CA -1.048 57.404 58.200 0.420 0.000 0.838 123 S CB 1.630 64.981 63.200 0.252 0.000 1.206 123 S HN 0.887 nan 8.310 nan 0.000 0.523 124 Q N 1.726 121.325 119.800 -0.334 0.000 2.262 124 Q HA 0.317 4.657 4.340 0.001 0.000 0.272 124 Q C -0.348 175.629 176.000 -0.038 0.000 1.076 124 Q CA 0.429 55.935 55.803 -0.495 0.000 0.905 124 Q CB 0.300 28.605 28.738 -0.721 0.000 1.182 124 Q HN 0.791 nan 8.270 nan 0.000 0.390 125 T N -0.491 114.117 114.554 0.090 0.000 2.912 125 T HA 0.314 4.664 4.350 0.001 0.000 0.299 125 T C -2.356 172.380 174.700 0.061 0.000 1.052 125 T CA -2.308 59.832 62.100 0.066 0.000 0.996 125 T CB 1.810 70.712 68.868 0.058 0.000 1.070 125 T HN 0.124 nan 8.240 nan 0.000 0.465 126 P HA -0.250 nan 4.420 nan 0.000 0.224 126 P C 1.548 178.872 177.300 0.040 0.000 1.138 126 P CA 1.544 64.656 63.100 0.020 0.000 0.791 126 P CB -0.235 31.453 31.700 -0.021 0.000 0.750 127 S N -3.019 112.714 115.700 0.055 0.000 2.402 127 S HA -0.206 4.265 4.470 0.001 0.000 0.229 127 S C 1.904 176.625 174.600 0.202 0.000 1.021 127 S CA 0.770 59.013 58.200 0.072 0.000 0.974 127 S CB -1.316 61.898 63.200 0.023 0.000 0.800 127 S HN 0.326 nan 8.310 nan 0.000 0.484 128 Y N 0.516 120.847 120.300 0.051 0.000 2.509 128 Y HA 0.278 4.828 4.550 0.000 0.000 0.270 128 Y C 2.071 177.960 175.900 -0.019 0.000 1.103 128 Y CA -0.360 57.774 58.100 0.057 0.000 1.278 128 Y CB 0.164 38.653 38.460 0.048 0.000 1.087 128 Y HN 0.212 nan 8.280 nan 0.000 0.542 129 L N -0.147 121.125 121.223 0.082 0.000 1.899 129 L HA -0.221 4.119 4.340 0.001 0.000 0.223 129 L C 1.438 178.281 176.870 -0.045 0.000 1.088 129 L CA 2.004 56.834 54.840 -0.016 0.000 0.788 129 L CB -1.068 40.999 42.059 0.012 0.000 0.889 129 L HN 0.032 nan 8.230 nan 0.000 0.431 130 S N -0.058 115.638 115.700 -0.008 0.000 2.954 130 S HA -0.001 4.470 4.470 0.001 0.000 0.234 130 S C 0.409 175.011 174.600 0.004 0.000 0.978 130 S CA 0.180 58.375 58.200 -0.008 0.000 1.045 130 S CB -1.476 61.724 63.200 0.001 0.000 0.807 130 S HN 0.596 nan 8.310 nan 0.000 0.508 131 C N 2.419 121.722 119.300 0.004 0.000 2.477 131 C HA -0.110 4.350 4.460 0.001 0.000 0.246 131 C C 0.891 175.942 174.990 0.101 0.000 1.104 131 C CA -0.340 58.710 59.018 0.053 0.000 2.768 131 C CB -1.639 26.102 27.740 0.002 0.000 1.654 131 C HN 0.461 nan 8.230 nan 0.000 0.366 132 K N 1.114 121.602 120.400 0.146 0.000 2.684 132 K HA 0.290 4.610 4.320 0.001 0.000 0.215 132 K C 1.013 177.669 176.600 0.093 0.000 1.073 132 K CA 0.575 56.919 56.287 0.094 0.000 1.197 132 K CB 0.315 32.852 32.500 0.062 0.000 0.955 132 K HN 0.915 nan 8.250 nan 0.000 0.473 133 S N 0.700 116.492 115.700 0.153 0.000 3.701 133 S HA -0.239 4.232 4.470 0.001 0.000 0.633 133 S C 0.980 175.577 174.600 -0.005 0.000 2.263 133 S CA 0.763 59.024 58.200 0.101 0.000 2.658 133 S CB -0.511 62.681 63.200 -0.014 0.000 0.323 133 S HN 0.678 nan 8.310 nan 0.000 1.605 134 E N -0.228 119.727 120.200 -0.410 0.000 2.441 134 E HA 0.116 4.466 4.350 0.001 0.000 0.212 134 E C 1.587 177.784 176.600 -0.671 0.000 0.840 134 E CA 0.784 56.454 56.400 -1.216 0.000 1.143 134 E CB 0.004 28.825 29.700 -1.466 0.000 1.153 134 E HN 0.578 nan 8.360 nan 0.000 0.539 135 T N 1.399 115.737 114.554 -0.359 0.000 2.698 135 T HA -0.088 4.262 4.350 0.001 0.000 0.260 135 T C 1.501 176.100 174.700 -0.167 0.000 1.044 135 T CA 1.439 63.405 62.100 -0.224 0.000 1.149 135 T CB -0.241 68.542 68.868 -0.141 0.000 0.864 135 T HN 0.204 nan 8.240 nan 0.000 0.419 136 E N 0.750 120.875 120.200 -0.125 0.000 2.033 136 E HA -0.147 4.204 4.350 0.001 0.000 0.199 136 E C 2.429 178.965 176.600 -0.107 0.000 1.011 136 E CA 1.363 57.715 56.400 -0.081 0.000 0.815 136 E CB -0.663 29.013 29.700 -0.041 0.000 0.755 136 E HN 0.258 nan 8.360 nan 0.000 0.451 137 V N 1.805 121.638 119.914 -0.135 0.000 2.282 137 V HA -0.322 3.798 4.120 0.001 0.000 0.249 137 V C 2.345 178.176 176.094 -0.437 0.000 1.057 137 V CA 2.504 64.676 62.300 -0.214 0.000 1.032 137 V CB -0.335 31.438 31.823 -0.082 0.000 0.645 137 V HN 0.189 nan 8.190 nan 0.000 0.447 138 K N -0.401 119.792 120.400 -0.346 0.000 2.209 138 K HA -0.196 4.125 4.320 0.001 0.000 0.204 138 K C 2.194 178.760 176.600 -0.056 0.000 1.048 138 K CA 1.627 57.771 56.287 -0.238 0.000 0.940 138 K CB -0.168 32.247 32.500 -0.143 0.000 0.729 138 K HN 0.558 nan 8.250 nan 0.000 0.451 139 K N 0.384 120.755 120.400 -0.049 0.000 2.097 139 K HA -0.120 4.200 4.320 0.001 0.000 0.206 139 K C 2.026 178.649 176.600 0.038 0.000 1.049 139 K CA 1.407 57.720 56.287 0.043 0.000 0.933 139 K CB -0.154 32.342 32.500 -0.008 0.000 0.717 139 K HN 0.188 nan 8.250 nan 0.000 0.442 140 I N 0.713 121.251 120.570 -0.055 0.000 2.069 140 I HA -0.327 3.843 4.170 0.001 0.000 0.237 140 I C 2.146 178.322 176.117 0.097 0.000 1.053 140 I CA 1.746 63.046 61.300 -0.000 0.000 1.311 140 I CB -0.513 37.521 38.000 0.057 0.000 1.030 140 I HN 0.116 nan 8.210 nan 0.000 0.398 141 F N -0.226 119.763 119.950 0.065 0.000 2.147 141 F HA -0.335 4.192 4.527 0.001 0.000 0.301 141 F C 2.694 178.450 175.800 -0.074 0.000 1.084 141 F CA 0.881 58.882 58.000 0.001 0.000 1.268 141 F CB -0.622 38.352 39.000 -0.044 0.000 1.009 141 F HN 0.272 nan 8.300 nan 0.000 0.486 142 H N -0.170 119.009 119.070 0.183 0.000 2.395 142 H HA -0.144 4.412 4.556 0.001 0.000 0.299 142 H C 2.195 177.534 175.328 0.017 0.000 1.070 142 H CA 1.414 57.514 56.048 0.087 0.000 1.356 142 H CB -0.480 29.307 29.762 0.042 0.000 1.401 142 H HN 0.394 nan 8.280 nan 0.000 0.524 143 Q N 0.994 120.846 119.800 0.087 0.000 2.096 143 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 143 Q C 1.838 177.769 176.000 -0.115 0.000 0.982 143 Q CA 1.657 57.433 55.803 -0.045 0.000 0.850 143 Q CB 0.181 28.835 28.738 -0.139 0.000 0.901 143 Q HN 0.572 nan 8.270 nan 0.000 0.422 144 Q N -0.107 119.627 119.800 -0.111 0.000 2.137 144 Q HA -0.096 4.244 4.340 0.001 0.000 0.198 144 Q C 2.162 178.002 176.000 -0.267 0.000 0.960 144 Q CA 0.791 56.451 55.803 -0.238 0.000 0.847 144 Q CB -0.112 28.570 28.738 -0.094 0.000 0.915 144 Q HN 0.311 nan 8.270 nan 0.000 0.448 145 L N 1.844 123.080 121.223 0.022 0.000 2.042 145 L HA -0.246 4.095 4.340 0.001 0.000 0.210 145 L C 2.225 179.135 176.870 0.067 0.000 1.076 145 L CA 2.097 57.029 54.840 0.153 0.000 0.749 145 L CB -0.647 41.496 42.059 0.139 0.000 0.893 145 L HN 0.263 nan 8.230 nan 0.000 0.432 146 E N -0.672 119.534 120.200 0.009 0.000 2.055 146 E HA -0.282 4.068 4.350 0.001 0.000 0.209 146 E C 2.042 178.611 176.600 -0.051 0.000 1.036 146 E CA 2.799 59.194 56.400 -0.009 0.000 0.849 146 E CB -0.355 29.326 29.700 -0.031 0.000 0.767 146 E HN 0.358 nan 8.360 nan 0.000 0.461 147 V N 0.435 120.247 119.914 -0.171 0.000 2.282 147 V HA -0.284 3.836 4.120 0.001 0.000 0.249 147 V C 2.273 178.308 176.094 -0.098 0.000 1.057 147 V CA 2.180 64.361 62.300 -0.199 0.000 1.032 147 V CB -0.749 30.857 31.823 -0.361 0.000 0.645 147 V HN 0.321 nan 8.190 nan 0.000 0.447 148 F N -1.345 118.600 119.950 -0.008 0.000 2.202 148 F HA -0.170 4.358 4.527 0.001 0.000 0.301 148 F C 2.367 178.158 175.800 -0.015 0.000 1.082 148 F CA 1.067 59.054 58.000 -0.022 0.000 1.313 148 F CB -0.851 38.128 39.000 -0.034 0.000 1.024 148 F HN 0.119 nan 8.300 nan 0.000 0.495 149 M N 0.083 119.783 119.600 0.167 0.000 2.077 149 M HA -0.142 4.339 4.480 0.001 0.000 0.261 149 M C 2.083 178.424 176.300 0.068 0.000 1.070 149 M CA 1.431 56.791 55.300 0.101 0.000 1.125 149 M CB -1.129 31.517 32.600 0.077 0.000 1.339 149 M HN -0.019 nan 8.290 nan 0.000 0.409 150 K N 0.404 120.831 120.400 0.046 0.000 2.281 150 K HA -0.115 4.206 4.320 0.001 0.000 0.203 150 K C 1.563 178.184 176.600 0.034 0.000 1.046 150 K CA 0.931 57.235 56.287 0.027 0.000 0.938 150 K CB -0.342 32.162 32.500 0.006 0.000 0.737 150 K HN 0.276 nan 8.250 nan 0.000 0.458 151 K N 0.213 120.646 120.400 0.056 0.000 2.353 151 K HA 0.039 4.359 4.320 0.001 0.000 0.195 151 K C -0.078 176.550 176.600 0.047 0.000 1.031 151 K CA -0.187 56.132 56.287 0.053 0.000 1.079 151 K CB -0.242 32.304 32.500 0.076 0.000 0.857 151 K HN 0.304 nan 8.250 nan 0.000 0.535 152 N N 1.653 120.386 118.700 0.054 0.000 2.696 152 N HA -0.175 4.565 4.740 0.001 0.000 0.256 152 N C -0.145 175.380 175.510 0.025 0.000 1.031 152 N CA 0.147 53.221 53.050 0.041 0.000 0.730 152 N CB -0.789 37.715 38.487 0.029 0.000 0.894 152 N HN 0.015 nan 8.380 nan 0.000 0.544 153 V N -1.543 118.383 119.914 0.019 0.000 2.999 153 V HA 0.046 4.166 4.120 0.001 0.000 0.307 153 V C 1.423 177.494 176.094 -0.038 0.000 1.084 153 V CA 0.302 62.572 62.300 -0.050 0.000 1.155 153 V CB 1.087 32.819 31.823 -0.151 0.000 0.975 153 V HN 0.197 nan 8.190 nan 0.000 0.490 154 D N 2.266 122.646 120.400 -0.034 0.000 2.264 154 D HA 0.107 4.747 4.640 0.001 0.000 0.208 154 D C 0.208 176.657 176.300 0.248 0.000 0.966 154 D CA 2.123 56.184 54.000 0.102 0.000 0.864 154 D CB -0.019 40.888 40.800 0.179 0.000 0.933 154 D HN 0.794 nan 8.370 nan 0.000 0.499 155 F N -2.298 117.608 119.950 -0.075 0.000 2.878 155 F HA 0.381 4.908 4.527 0.001 0.000 0.322 155 F C -2.171 173.542 175.800 -0.146 0.000 1.154 155 F CA -1.380 56.571 58.000 -0.083 0.000 0.896 155 F CB 0.623 39.590 39.000 -0.055 0.000 1.313 155 F HN -0.375 nan 8.300 nan 0.000 0.451 156 L N 2.255 123.463 121.223 -0.024 0.000 2.330 156 L HA 0.743 5.083 4.340 0.001 0.000 0.271 156 L C -0.803 176.010 176.870 -0.094 0.000 1.013 156 L CA -1.019 53.692 54.840 -0.215 0.000 0.816 156 L CB 2.105 44.075 42.059 -0.149 0.000 1.287 156 L HN 0.600 nan 8.230 nan 0.000 0.435 157 I N 1.668 122.113 120.570 -0.208 0.000 2.500 157 I HA 0.360 4.530 4.170 0.001 0.000 0.286 157 I C -0.339 175.688 176.117 -0.151 0.000 1.063 157 I CA -0.460 60.763 61.300 -0.129 0.000 1.062 157 I CB 2.030 39.959 38.000 -0.117 0.000 1.223 157 I HN 0.630 nan 8.210 nan 0.000 0.435 158 A N 6.798 129.515 122.820 -0.172 0.000 2.774 158 A HA 0.472 4.793 4.320 0.001 0.000 0.326 158 A C 0.295 177.803 177.584 -0.127 0.000 1.478 158 A CA -0.407 51.487 52.037 -0.238 0.000 1.099 158 A CB -0.184 18.560 19.000 -0.427 0.000 1.148 158 A HN 0.821 nan 8.150 nan 0.000 0.519 159 E N 0.534 120.757 120.200 0.038 0.000 2.803 159 E HA 0.479 4.830 4.350 0.001 0.000 0.250 159 E C -0.857 175.993 176.600 0.416 0.000 1.102 159 E CA -1.181 55.316 56.400 0.161 0.000 1.017 159 E CB 0.264 30.035 29.700 0.118 0.000 1.346 159 E HN 0.327 nan 8.360 nan 0.000 0.532 160 Y N -0.648 119.715 120.300 0.106 0.000 2.982 160 Y HA -0.194 4.357 4.550 0.001 0.000 0.192 160 Y C -1.434 174.488 175.900 0.036 0.000 1.397 160 Y CA 0.612 58.731 58.100 0.032 0.000 0.844 160 Y CB -1.106 37.364 38.460 0.016 0.000 1.290 160 Y HN 0.414 nan 8.280 nan 0.000 0.408 161 F N 0.197 120.103 119.950 -0.074 0.000 2.588 161 F HA 0.450 4.977 4.527 0.000 0.000 0.314 161 F C 0.941 176.651 175.800 -0.150 0.000 1.069 161 F CA -0.874 57.091 58.000 -0.059 0.000 0.931 161 F CB 1.915 40.903 39.000 -0.021 0.000 1.260 161 F HN 0.141 nan 8.300 nan 0.000 0.465 162 E N -0.524 119.625 120.200 -0.086 0.000 2.505 162 E HA 0.096 4.447 4.350 0.001 0.000 0.212 162 E C -0.774 175.694 176.600 -0.220 0.000 0.825 162 E CA 0.011 56.270 56.400 -0.236 0.000 1.333 162 E CB 0.735 30.159 29.700 -0.461 0.000 1.319 162 E HN 0.501 nan 8.360 nan 0.000 0.658 163 H N 1.174 120.334 119.070 0.150 0.000 2.623 163 H HA 0.098 4.655 4.556 0.001 0.000 0.299 163 H C 1.360 176.882 175.328 0.323 0.000 1.052 163 H CA -0.504 55.713 56.048 0.282 0.000 1.231 163 H CB 1.332 31.349 29.762 0.424 0.000 1.389 163 H HN -0.089 nan 8.280 nan 0.000 0.469 164 V N 0.832 120.915 119.914 0.282 0.000 2.282 164 V HA -0.289 3.832 4.120 0.001 0.000 0.249 164 V C 1.805 177.913 176.094 0.023 0.000 1.057 164 V CA 1.714 64.084 62.300 0.116 0.000 1.032 164 V CB -0.314 31.535 31.823 0.043 0.000 0.645 164 V HN 0.568 nan 8.190 nan 0.000 0.447 165 E N 0.714 120.927 120.200 0.021 0.000 2.132 165 E HA -0.319 4.032 4.350 0.001 0.000 0.218 165 E C 2.187 178.356 176.600 -0.717 0.000 1.058 165 E CA 2.499 58.725 56.400 -0.289 0.000 0.882 165 E CB -0.545 28.986 29.700 -0.282 0.000 0.774 165 E HN 0.886 nan 8.360 nan 0.000 0.467 166 E N -0.448 119.476 120.200 -0.461 0.000 2.028 166 E HA -0.102 4.248 4.350 0.001 0.000 0.190 166 E C 2.070 178.624 176.600 -0.075 0.000 0.984 166 E CA 0.857 56.909 56.400 -0.580 0.000 0.800 166 E CB -0.186 29.331 29.700 -0.304 0.000 0.758 166 E HN 0.228 nan 8.360 nan 0.000 0.448 167 A N 0.858 123.620 122.820 -0.095 0.000 1.927 167 A HA -0.224 4.096 4.320 0.001 0.000 0.220 167 A C 2.427 179.768 177.584 -0.405 0.000 1.185 167 A CA 1.922 53.451 52.037 -0.845 0.000 0.639 167 A CB -1.037 17.623 19.000 -0.567 0.000 0.820 167 A HN 0.259 nan 8.150 nan 0.000 0.451 168 V N -1.810 117.974 119.914 -0.216 0.000 2.392 168 V HA -0.291 3.829 4.120 0.001 0.000 0.249 168 V C 2.383 178.521 176.094 0.074 0.000 1.059 168 V CA 1.868 64.112 62.300 -0.093 0.000 1.051 168 V CB -1.018 30.759 31.823 -0.077 0.000 0.658 168 V HN 0.777 nan 8.190 nan 0.000 0.455 169 W N 0.151 121.430 121.300 -0.034 0.000 2.358 169 W HA -0.068 4.593 4.660 0.002 0.000 0.303 169 W C 2.712 179.276 176.519 0.075 0.000 1.208 169 W CA 1.209 58.582 57.345 0.047 0.000 1.274 169 W CB -1.474 28.042 29.460 0.093 0.000 1.138 169 W HN 0.293 nan 8.180 nan 0.000 0.515 170 A N 0.356 123.280 122.820 0.173 0.000 1.851 170 A HA -0.188 4.132 4.320 0.001 0.000 0.216 170 A C 2.232 179.686 177.584 -0.216 0.000 1.195 170 A CA 2.794 54.639 52.037 -0.320 0.000 0.622 170 A CB -1.230 17.182 19.000 -0.980 0.000 0.831 170 A HN 0.015 nan 8.150 nan 0.000 0.444 171 V N 0.126 119.913 119.914 -0.212 0.000 2.250 171 V HA -0.368 3.753 4.120 0.001 0.000 0.250 171 V C 2.480 178.544 176.094 -0.051 0.000 1.060 171 V CA 2.618 64.836 62.300 -0.137 0.000 1.030 171 V CB -1.008 30.746 31.823 -0.116 0.000 0.643 171 V HN 0.666 nan 8.190 nan 0.000 0.445 172 E N -0.133 120.075 120.200 0.013 0.000 2.038 172 E HA -0.247 4.104 4.350 0.001 0.000 0.195 172 E C 2.342 178.969 176.600 0.045 0.000 1.000 172 E CA 1.452 57.884 56.400 0.053 0.000 0.803 172 E CB -0.406 29.360 29.700 0.110 0.000 0.750 172 E HN 0.611 nan 8.360 nan 0.000 0.448 173 A N 1.095 123.939 122.820 0.040 0.000 1.908 173 A HA -0.183 4.138 4.320 0.001 0.000 0.218 173 A C 2.106 179.599 177.584 -0.151 0.000 1.181 173 A CA 1.124 53.109 52.037 -0.086 0.000 0.627 173 A CB -0.430 18.508 19.000 -0.102 0.000 0.818 173 A HN 0.134 nan 8.150 nan 0.000 0.445 174 L N -0.812 120.349 121.223 -0.103 0.000 2.109 174 L HA -0.076 4.264 4.340 0.001 0.000 0.207 174 L C 2.307 179.170 176.870 -0.011 0.000 1.086 174 L CA 1.949 56.748 54.840 -0.068 0.000 0.760 174 L CB -1.265 40.737 42.059 -0.095 0.000 0.910 174 L HN 0.353 nan 8.230 nan 0.000 0.437 175 K N 0.199 120.597 120.400 -0.003 0.000 2.218 175 K HA -0.164 4.157 4.320 0.001 0.000 0.205 175 K C 1.946 178.571 176.600 0.042 0.000 1.046 175 K CA 1.402 57.699 56.287 0.017 0.000 0.933 175 K CB -0.363 32.148 32.500 0.019 0.000 0.728 175 K HN 0.180 nan 8.250 nan 0.000 0.454 176 T N -0.208 114.387 114.554 0.068 0.000 2.751 176 T HA -0.218 4.132 4.350 0.001 0.000 0.268 176 T C 1.707 176.458 174.700 0.085 0.000 1.045 176 T CA 1.806 63.970 62.100 0.106 0.000 1.142 176 T CB -0.473 68.529 68.868 0.223 0.000 0.851 176 T HN 0.566 nan 8.240 nan 0.000 0.474 177 S N 0.278 116.021 115.700 0.073 0.000 2.481 177 S HA 0.212 4.682 4.470 0.001 0.000 0.231 177 S C 1.981 176.611 174.600 0.049 0.000 0.996 177 S CA 0.964 59.203 58.200 0.065 0.000 0.942 177 S CB -0.520 62.718 63.200 0.063 0.000 0.768 177 S HN 0.791 nan 8.310 nan 0.000 0.520 178 G N 1.046 109.870 108.800 0.041 0.000 2.155 178 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 178 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 178 G C -0.037 174.883 174.900 0.034 0.000 0.983 178 G CA 0.593 45.714 45.100 0.034 0.000 0.676 178 G HN 0.633 nan 8.290 nan 0.000 0.528 179 K N 0.434 120.858 120.400 0.039 0.000 2.095 179 K HA 0.495 4.815 4.320 0.001 0.000 0.252 179 K C -2.465 174.166 176.600 0.052 0.000 0.977 179 K CA -2.097 54.219 56.287 0.049 0.000 0.900 179 K CB 1.061 33.594 32.500 0.055 0.000 1.060 179 K HN -0.050 nan 8.250 nan 0.000 0.449 180 P HA 0.040 nan 4.420 nan 0.000 0.267 180 P C -0.775 176.574 177.300 0.081 0.000 1.200 180 P CA 0.388 63.517 63.100 0.048 0.000 0.772 180 P CB 0.406 32.109 31.700 0.006 0.000 0.855 181 I N 1.690 122.281 120.570 0.035 0.000 2.439 181 I HA 0.483 4.653 4.170 0.001 0.000 0.285 181 I C -0.027 176.086 176.117 -0.008 0.000 1.021 181 I CA -0.815 60.497 61.300 0.020 0.000 1.091 181 I CB 1.763 39.748 38.000 -0.025 0.000 1.242 181 I HN 0.294 nan 8.210 nan 0.000 0.439 182 A N 5.139 127.964 122.820 0.008 0.000 2.312 182 A HA 0.922 5.242 4.320 0.001 0.000 0.326 182 A C -0.358 177.164 177.584 -0.103 0.000 1.172 182 A CA -0.415 51.580 52.037 -0.070 0.000 0.821 182 A CB 1.252 20.185 19.000 -0.112 0.000 1.166 182 A HN 0.784 nan 8.150 nan 0.000 0.493 183 A N 1.386 124.131 122.820 -0.126 0.000 2.386 183 A HA 0.896 5.216 4.320 0.001 0.000 0.311 183 A C -0.211 177.299 177.584 -0.122 0.000 1.068 183 A CA -0.034 51.922 52.037 -0.136 0.000 0.743 183 A CB 1.244 20.162 19.000 -0.136 0.000 1.258 183 A HN 1.769 nan 8.150 nan 0.000 0.429 184 T N -0.426 114.069 114.554 -0.099 0.000 3.041 184 T HA 0.697 5.047 4.350 0.001 0.000 0.321 184 T C -0.699 173.999 174.700 -0.004 0.000 1.184 184 T CA -0.485 61.578 62.100 -0.062 0.000 1.050 184 T CB 0.969 69.793 68.868 -0.074 0.000 1.159 184 T HN 0.560 nan 8.240 nan 0.000 0.469 185 M N 2.128 121.725 119.600 -0.004 0.000 2.326 185 M HA 0.382 4.862 4.480 0.001 0.000 0.306 185 M C 0.171 176.437 176.300 -0.057 0.000 1.054 185 M CA -0.937 54.374 55.300 0.017 0.000 0.922 185 M CB 2.203 34.825 32.600 0.036 0.000 1.632 185 M HN 0.967 nan 8.290 nan 0.000 0.436 186 C N 2.643 121.836 119.300 -0.178 0.000 2.896 186 C HA 0.596 5.056 4.460 0.001 0.000 0.499 186 C C -0.067 174.846 174.990 -0.128 0.000 1.022 186 C CA -0.902 57.963 59.018 -0.256 0.000 1.127 186 C CB -2.858 24.462 27.740 -0.701 0.000 1.452 186 C HN 0.681 nan 8.230 nan 0.000 0.580 187 I N -0.607 119.986 120.570 0.040 0.000 2.828 187 I HA 0.948 5.118 4.170 0.001 0.000 0.302 187 I C 0.326 176.492 176.117 0.082 0.000 1.101 187 I CA -0.961 60.398 61.300 0.099 0.000 1.031 187 I CB 0.867 38.861 38.000 -0.010 0.000 1.231 187 I HN 0.408 nan 8.210 nan 0.000 0.427 188 G N 2.351 111.112 108.800 -0.064 0.000 2.588 188 G HA2 0.532 4.492 3.960 0.001 0.000 0.281 188 G HA3 0.532 4.492 3.960 0.001 0.000 0.281 188 G C -2.086 172.666 174.900 -0.247 0.000 1.236 188 G CA -1.486 43.355 45.100 -0.431 0.000 0.969 188 G HN 0.588 nan 8.290 nan 0.000 0.504 189 P HA 0.002 nan 4.420 nan 0.000 0.236 189 P C 1.034 178.262 177.300 -0.120 0.000 1.172 189 P CA 0.930 63.937 63.100 -0.156 0.000 0.759 189 P CB 0.375 31.985 31.700 -0.151 0.000 0.843 190 E N -0.205 119.914 120.200 -0.135 0.000 2.045 190 E HA 0.240 4.590 4.350 0.001 0.000 0.190 190 E C 0.736 177.298 176.600 -0.062 0.000 0.968 190 E CA 0.799 57.145 56.400 -0.090 0.000 0.813 190 E CB 0.116 29.762 29.700 -0.091 0.000 0.780 190 E HN 0.100 nan 8.360 nan 0.000 0.455 191 G N 0.928 109.692 108.800 -0.061 0.000 2.333 191 G HA2 0.016 3.976 3.960 0.001 0.000 0.330 191 G HA3 0.016 3.976 3.960 0.001 0.000 0.330 191 G C -1.376 173.502 174.900 -0.037 0.000 1.465 191 G CA -0.500 44.578 45.100 -0.038 0.000 0.996 191 G HN 0.420 nan 8.290 nan 0.000 0.655 192 D N -0.288 120.099 120.400 -0.023 0.000 2.341 192 D HA 0.081 4.721 4.640 0.001 0.000 0.233 192 D C 1.683 177.930 176.300 -0.089 0.000 1.270 192 D CA -0.483 53.492 54.000 -0.042 0.000 0.883 192 D CB 0.541 41.359 40.800 0.031 0.000 1.207 192 D HN 0.255 nan 8.370 nan 0.000 0.471 193 L N 0.040 121.112 121.223 -0.251 0.000 2.191 193 L HA -0.160 4.180 4.340 0.001 0.000 0.212 193 L C 1.963 178.731 176.870 -0.170 0.000 1.103 193 L CA 1.524 56.160 54.840 -0.339 0.000 0.769 193 L CB -1.151 40.383 42.059 -0.875 0.000 0.908 193 L HN 0.610 nan 8.230 nan 0.000 0.438 194 H N -0.656 118.450 119.070 0.061 0.000 2.551 194 H HA 0.069 4.625 4.556 0.001 0.000 0.266 194 H C 1.711 177.052 175.328 0.022 0.000 0.977 194 H CA 0.940 57.036 56.048 0.080 0.000 1.163 194 H CB 0.489 30.311 29.762 0.099 0.000 1.381 194 H HN 0.472 nan 8.280 nan 0.000 0.581 195 G N 0.490 109.342 108.800 0.087 0.000 2.179 195 G HA2 -0.263 3.698 3.960 0.001 0.000 0.220 195 G HA3 -0.263 3.698 3.960 0.001 0.000 0.220 195 G C 0.266 175.188 174.900 0.036 0.000 0.990 195 G CA 0.212 45.338 45.100 0.043 0.000 0.646 195 G HN 0.217 nan 8.290 nan 0.000 0.517 196 V N 2.776 122.722 119.914 0.054 0.000 2.555 196 V HA 0.516 4.636 4.120 0.001 0.000 0.286 196 V C 1.462 177.561 176.094 0.009 0.000 1.044 196 V CA 0.290 62.608 62.300 0.029 0.000 1.026 196 V CB 1.390 33.233 31.823 0.033 0.000 0.981 196 V HN 1.033 nan 8.190 nan 0.000 0.480 197 S N 7.720 123.418 115.700 -0.003 0.000 2.576 197 S HA 0.152 4.622 4.470 0.001 0.000 0.272 197 S C -1.028 173.562 174.600 -0.017 0.000 1.352 197 S CA -0.472 57.719 58.200 -0.015 0.000 1.021 197 S CB 0.624 63.814 63.200 -0.017 0.000 0.887 197 S HN 0.672 nan 8.310 nan 0.000 0.542 198 P HA -0.108 nan 4.420 nan 0.000 0.215 198 P C 1.715 179.000 177.300 -0.025 0.000 1.157 198 P CA 2.051 65.135 63.100 -0.028 0.000 0.874 198 P CB -0.781 30.897 31.700 -0.037 0.000 0.790 199 G N 0.503 109.288 108.800 -0.025 0.000 2.491 199 G HA2 -0.277 3.683 3.960 0.001 0.000 0.218 199 G HA3 -0.277 3.683 3.960 0.001 0.000 0.218 199 G C 1.740 176.627 174.900 -0.022 0.000 1.180 199 G CA 0.688 45.774 45.100 -0.025 0.000 0.774 199 G HN 0.217 nan 8.290 nan 0.000 0.562 200 E N -0.062 120.127 120.200 -0.018 0.000 2.070 200 E HA -0.157 4.194 4.350 0.001 0.000 0.197 200 E C 2.728 179.318 176.600 -0.016 0.000 1.004 200 E CA 1.104 57.495 56.400 -0.015 0.000 0.805 200 E CB -0.467 29.228 29.700 -0.009 0.000 0.744 200 E HN 0.413 nan 8.360 nan 0.000 0.451 201 C N 0.526 119.817 119.300 -0.015 0.000 2.359 201 C HA -0.229 4.232 4.460 0.001 0.000 0.279 201 C C 2.849 177.823 174.990 -0.028 0.000 1.191 201 C CA 1.441 60.449 59.018 -0.017 0.000 1.764 201 C CB -1.374 26.358 27.740 -0.013 0.000 2.026 201 C HN 0.582 nan 8.230 nan 0.000 0.442 202 A N 0.148 122.950 122.820 -0.031 0.000 1.915 202 A HA -0.201 4.120 4.320 0.001 0.000 0.220 202 A C 2.229 179.790 177.584 -0.037 0.000 1.198 202 A CA 2.826 54.840 52.037 -0.038 0.000 0.647 202 A CB -1.047 17.930 19.000 -0.037 0.000 0.825 202 A HN 0.422 nan 8.150 nan 0.000 0.456 203 V N -0.149 119.746 119.914 -0.031 0.000 2.214 203 V HA -0.353 3.768 4.120 0.001 0.000 0.245 203 V C 2.565 178.643 176.094 -0.027 0.000 1.047 203 V CA 2.498 64.780 62.300 -0.029 0.000 0.998 203 V CB -1.006 30.803 31.823 -0.023 0.000 0.633 203 V HN 0.596 nan 8.190 nan 0.000 0.446 204 R N -0.357 120.129 120.500 -0.023 0.000 2.119 204 R HA -0.207 4.133 4.340 0.001 0.000 0.246 204 R C 2.276 178.558 176.300 -0.030 0.000 1.146 204 R CA 1.796 57.883 56.100 -0.022 0.000 0.962 204 R CB -0.608 29.679 30.300 -0.021 0.000 0.863 204 R HN 0.447 nan 8.270 nan 0.000 0.442 205 L N 0.377 121.575 121.223 -0.042 0.000 2.056 205 L HA -0.157 4.184 4.340 0.001 0.000 0.207 205 L C 2.628 179.469 176.870 -0.049 0.000 1.078 205 L CA 1.223 56.028 54.840 -0.058 0.000 0.749 205 L CB -0.641 41.374 42.059 -0.073 0.000 0.901 205 L HN 0.200 nan 8.230 nan 0.000 0.433 206 V N -2.546 117.343 119.914 -0.042 0.000 2.358 206 V HA -0.220 3.900 4.120 0.001 0.000 0.246 206 V C 2.330 178.409 176.094 -0.026 0.000 1.047 206 V CA 1.391 63.669 62.300 -0.036 0.000 1.035 206 V CB -0.699 31.100 31.823 -0.040 0.000 0.658 206 V HN 0.356 nan 8.190 nan 0.000 0.452 207 K N 1.293 121.680 120.400 -0.022 0.000 2.103 207 K HA -0.021 4.300 4.320 0.001 0.000 0.207 207 K C 2.194 178.790 176.600 -0.006 0.000 1.048 207 K CA 1.595 57.874 56.287 -0.012 0.000 0.930 207 K CB -0.526 31.969 32.500 -0.008 0.000 0.716 207 K HN 0.628 nan 8.250 nan 0.000 0.444 208 A N 0.138 122.952 122.820 -0.009 0.000 2.239 208 A HA 0.123 4.443 4.320 0.001 0.000 0.209 208 A C 1.336 178.916 177.584 -0.007 0.000 1.171 208 A CA 1.063 53.100 52.037 -0.000 0.000 0.768 208 A CB -0.258 18.739 19.000 -0.005 0.000 0.790 208 A HN 0.460 nan 8.150 nan 0.000 0.478 209 G N -2.596 106.195 108.800 -0.014 0.000 2.184 209 G HA2 0.166 4.126 3.960 0.001 0.000 0.206 209 G HA3 0.166 4.126 3.960 0.001 0.000 0.206 209 G C 0.305 175.193 174.900 -0.021 0.000 0.995 209 G CA -0.006 45.086 45.100 -0.012 0.000 0.651 209 G HN 1.503 nan 8.290 nan 0.000 0.511 210 A N 0.394 123.194 122.820 -0.034 0.000 2.404 210 A HA 0.797 5.117 4.320 0.001 0.000 0.273 210 A C 1.445 179.017 177.584 -0.020 0.000 1.144 210 A CA 1.116 53.130 52.037 -0.039 0.000 0.806 210 A CB 0.811 19.774 19.000 -0.062 0.000 1.080 210 A HN 1.677 nan 8.150 nan 0.000 0.509 211 A N 3.066 125.884 122.820 -0.003 0.000 2.081 211 A HA 0.399 4.719 4.320 0.001 0.000 0.214 211 A C 0.635 178.264 177.584 0.076 0.000 1.158 211 A CA 0.684 52.743 52.037 0.037 0.000 0.724 211 A CB -0.046 18.984 19.000 0.050 0.000 0.826 211 A HN 0.732 nan 8.150 nan 0.000 0.463 212 I N 0.380 120.961 120.570 0.018 0.000 2.466 212 I HA 0.447 4.617 4.170 0.001 0.000 0.289 212 I C -1.221 174.865 176.117 -0.053 0.000 1.026 212 I CA -0.695 60.610 61.300 0.009 0.000 1.078 212 I CB 2.291 40.251 38.000 -0.066 0.000 1.249 212 I HN -0.146 nan 8.210 nan 0.000 0.429 213 V N 4.233 124.120 119.914 -0.045 0.000 3.040 213 V HA 1.003 5.124 4.120 0.001 0.000 0.312 213 V C 0.241 176.296 176.094 -0.065 0.000 1.115 213 V CA -0.332 61.928 62.300 -0.067 0.000 0.998 213 V CB 1.977 33.767 31.823 -0.055 0.000 1.042 213 V HN 1.010 nan 8.190 nan 0.000 0.433 214 G N 0.698 109.457 108.800 -0.068 0.000 2.356 214 G HA2 0.504 4.464 3.960 0.001 0.000 0.281 214 G HA3 0.504 4.464 3.960 0.001 0.000 0.281 214 G C -1.938 172.935 174.900 -0.044 0.000 1.246 214 G CA 0.245 45.315 45.100 -0.051 0.000 0.889 214 G HN 1.107 nan 8.290 nan 0.000 0.486 215 V N 1.328 121.225 119.914 -0.029 0.000 2.876 215 V HA 0.861 4.981 4.120 0.001 0.000 0.312 215 V C -1.523 174.554 176.094 -0.027 0.000 1.085 215 V CA -0.356 61.932 62.300 -0.021 0.000 0.945 215 V CB 1.898 33.721 31.823 -0.000 0.000 1.017 215 V HN 1.401 nan 8.190 nan 0.000 0.428 216 N N 5.067 123.743 118.700 -0.040 0.000 2.324 216 N HA 0.419 5.160 4.740 0.001 0.000 0.285 216 N C -0.647 174.806 175.510 -0.096 0.000 1.076 216 N CA 0.480 53.496 53.050 -0.056 0.000 0.864 216 N CB 1.671 40.138 38.487 -0.033 0.000 1.632 216 N HN 1.303 nan 8.380 nan 0.000 0.478 217 C N 1.450 120.677 119.300 -0.122 0.000 0.168 217 C HA -0.187 4.273 4.460 0.001 0.000 0.017 217 C C 1.243 176.109 174.990 -0.208 0.000 0.171 217 C CA 1.395 60.299 59.018 -0.191 0.000 0.499 217 C CB -1.957 25.654 27.740 -0.215 0.000 3.212 217 C HN 1.263 nan 8.230 nan 0.000 1.118 218 H N -1.647 117.065 119.070 -0.596 0.000 3.486 218 H HA -0.232 4.324 4.556 0.000 0.000 0.251 218 H C -0.123 174.469 175.328 -1.227 0.000 1.043 218 H CA 2.638 58.218 56.048 -0.781 0.000 1.205 218 H CB -1.301 28.066 29.762 -0.658 0.000 1.257 218 H HN 0.601 nan 8.280 nan 0.000 0.318 219 F N -0.025 119.793 119.950 -0.220 0.000 2.650 219 F HA 0.221 4.748 4.527 0.001 0.000 0.310 219 F C -0.143 175.542 175.800 -0.193 0.000 1.112 219 F CA -1.147 56.753 58.000 -0.167 0.000 0.986 219 F CB 1.259 40.206 39.000 -0.089 0.000 1.285 219 F HN -0.047 nan 8.300 nan 0.000 0.440 220 D N 2.487 122.913 120.400 0.044 0.000 2.354 220 D HA 0.093 4.734 4.640 0.001 0.000 0.238 220 D C -2.123 174.115 176.300 -0.103 0.000 1.250 220 D CA -1.459 52.495 54.000 -0.077 0.000 0.911 220 D CB 0.164 40.941 40.800 -0.038 0.000 1.163 220 D HN 0.142 nan 8.370 nan 0.000 0.456 221 P HA -0.263 nan 4.420 nan 0.000 0.214 221 P C 1.695 178.975 177.300 -0.033 0.000 1.172 221 P CA 3.048 65.967 63.100 -0.302 0.000 0.925 221 P CB -0.203 31.267 31.700 -0.383 0.000 0.793 222 S N -1.554 114.167 115.700 0.035 0.000 2.359 222 S HA -0.239 4.232 4.470 0.001 0.000 0.222 222 S C 1.962 176.594 174.600 0.054 0.000 1.038 222 S CA 2.533 60.783 58.200 0.084 0.000 1.051 222 S CB -2.117 61.140 63.200 0.095 0.000 0.944 222 S HN 0.138 nan 8.310 nan 0.000 0.433 223 T N 2.582 117.154 114.554 0.030 0.000 2.580 223 T HA -0.132 4.219 4.350 0.001 0.000 0.265 223 T C 2.174 176.862 174.700 -0.020 0.000 1.063 223 T CA 1.916 64.002 62.100 -0.024 0.000 1.170 223 T CB -1.172 67.666 68.868 -0.050 0.000 0.863 223 T HN 0.535 nan 8.240 nan 0.000 0.418 224 S N 1.334 117.046 115.700 0.019 0.000 2.413 224 S HA -0.095 4.375 4.470 0.001 0.000 0.237 224 S C 1.879 176.512 174.600 0.055 0.000 1.044 224 S CA 1.032 59.254 58.200 0.036 0.000 1.024 224 S CB -0.548 62.669 63.200 0.030 0.000 0.829 224 S HN 0.369 nan 8.310 nan 0.000 0.475 225 L N 0.428 121.702 121.223 0.086 0.000 2.492 225 L HA 0.020 4.361 4.340 0.001 0.000 0.223 225 L C 2.416 179.312 176.870 0.042 0.000 1.132 225 L CA 0.551 55.449 54.840 0.096 0.000 0.850 225 L CB -0.345 41.803 42.059 0.148 0.000 0.966 225 L HN 0.342 nan 8.230 nan 0.000 0.454 226 Q N -0.547 119.262 119.800 0.014 0.000 2.123 226 Q HA -0.126 4.215 4.340 0.001 0.000 0.199 226 Q C 2.124 178.108 176.000 -0.027 0.000 0.966 226 Q CA 1.905 57.701 55.803 -0.011 0.000 0.845 226 Q CB -0.013 28.703 28.738 -0.036 0.000 0.907 226 Q HN 0.401 nan 8.270 nan 0.000 0.439 227 T N 1.276 115.807 114.554 -0.038 0.000 2.737 227 T HA -0.095 4.256 4.350 0.001 0.000 0.265 227 T C 1.789 176.475 174.700 -0.023 0.000 1.038 227 T CA 0.757 62.831 62.100 -0.043 0.000 1.144 227 T CB -0.104 68.732 68.868 -0.053 0.000 0.866 227 T HN 0.134 nan 8.240 nan 0.000 0.434 228 I N 1.739 122.306 120.570 -0.005 0.000 2.113 228 I HA -0.244 3.926 4.170 0.001 0.000 0.242 228 I C 2.494 178.605 176.117 -0.010 0.000 1.064 228 I CA 1.682 62.981 61.300 -0.001 0.000 1.320 228 I CB -0.990 37.023 38.000 0.020 0.000 1.028 228 I HN 0.318 nan 8.210 nan 0.000 0.406 229 K N 0.998 121.394 120.400 -0.007 0.000 2.020 229 K HA -0.217 4.104 4.320 0.001 0.000 0.212 229 K C 2.287 178.875 176.600 -0.020 0.000 1.050 229 K CA 1.542 57.822 56.287 -0.012 0.000 0.929 229 K CB -0.181 32.314 32.500 -0.007 0.000 0.714 229 K HN 0.228 nan 8.250 nan 0.000 0.443 230 L N 0.513 121.722 121.223 -0.023 0.000 1.989 230 L HA -0.261 4.080 4.340 0.001 0.000 0.211 230 L C 2.751 179.604 176.870 -0.028 0.000 1.071 230 L CA 1.700 56.524 54.840 -0.027 0.000 0.749 230 L CB -0.439 41.601 42.059 -0.032 0.000 0.890 230 L HN 0.329 nan 8.230 nan 0.000 0.431 231 M N -0.444 119.139 119.600 -0.028 0.000 2.082 231 M HA -0.306 4.174 4.480 0.001 0.000 0.258 231 M C 2.422 178.703 176.300 -0.033 0.000 1.071 231 M CA 1.916 57.198 55.300 -0.030 0.000 1.103 231 M CB -0.669 31.913 32.600 -0.029 0.000 1.307 231 M HN 0.162 nan 8.290 nan 0.000 0.409 232 K N 0.599 120.980 120.400 -0.032 0.000 2.077 232 K HA -0.268 4.053 4.320 0.001 0.000 0.213 232 K C 1.729 178.307 176.600 -0.038 0.000 1.051 232 K CA 2.217 58.481 56.287 -0.038 0.000 0.929 232 K CB -0.079 32.400 32.500 -0.035 0.000 0.715 232 K HN 0.270 nan 8.250 nan 0.000 0.451 233 E N -0.888 119.293 120.200 -0.031 0.000 2.023 233 E HA -0.163 4.187 4.350 0.001 0.000 0.196 233 E C 1.954 178.536 176.600 -0.030 0.000 1.003 233 E CA 1.663 58.045 56.400 -0.029 0.000 0.809 233 E CB -0.453 29.232 29.700 -0.025 0.000 0.755 233 E HN 0.552 nan 8.360 nan 0.000 0.449 234 G N 0.725 109.507 108.800 -0.029 0.000 2.505 234 G HA2 -0.289 3.671 3.960 0.001 0.000 0.220 234 G HA3 -0.289 3.671 3.960 0.001 0.000 0.220 234 G C 1.506 176.387 174.900 -0.032 0.000 1.145 234 G CA 1.045 46.128 45.100 -0.028 0.000 0.761 234 G HN 0.144 nan 8.290 nan 0.000 0.571 235 L N -0.042 121.158 121.223 -0.038 0.000 2.056 235 L HA -0.037 4.303 4.340 0.001 0.000 0.207 235 L C 2.948 179.791 176.870 -0.045 0.000 1.078 235 L CA 1.280 56.094 54.840 -0.044 0.000 0.749 235 L CB -0.545 41.481 42.059 -0.055 0.000 0.901 235 L HN 0.337 nan 8.230 nan 0.000 0.433 236 E N 0.665 120.838 120.200 -0.044 0.000 2.051 236 E HA -0.165 4.185 4.350 0.001 0.000 0.192 236 E C 1.482 178.062 176.600 -0.034 0.000 0.991 236 E CA 1.153 57.528 56.400 -0.042 0.000 0.799 236 E CB -0.157 29.519 29.700 -0.040 0.000 0.748 236 E HN 0.417 nan 8.360 nan 0.000 0.449 237 A N 0.261 123.064 122.820 -0.030 0.000 2.916 237 A HA 0.415 4.735 4.320 0.001 0.000 0.254 237 A C 0.883 178.453 177.584 -0.024 0.000 1.544 237 A CA 0.692 52.715 52.037 -0.025 0.000 1.224 237 A CB -0.379 18.608 19.000 -0.022 0.000 1.012 237 A HN 0.237 nan 8.150 nan 0.000 0.636 238 A N -0.718 122.086 122.820 -0.027 0.000 2.500 238 A HA 0.390 4.710 4.320 0.001 0.000 0.210 238 A C 1.180 178.747 177.584 -0.028 0.000 1.342 238 A CA 0.368 52.390 52.037 -0.025 0.000 1.079 238 A CB 0.122 19.107 19.000 -0.025 0.000 1.112 238 A HN 0.342 nan 8.150 nan 0.000 0.470 239 R N -1.472 119.009 120.500 -0.032 0.000 3.961 239 R HA -0.181 4.160 4.340 0.001 0.000 0.457 239 R C 0.126 176.400 176.300 -0.042 0.000 0.854 239 R CA 1.274 57.353 56.100 -0.035 0.000 1.601 239 R CB -2.178 28.105 30.300 -0.028 0.000 2.259 239 R HN 0.461 nan 8.270 nan 0.000 0.486 240 L N 1.952 123.150 121.223 -0.042 0.000 2.485 240 L HA 0.136 4.477 4.340 0.001 0.000 0.275 240 L C 0.915 177.745 176.870 -0.067 0.000 1.207 240 L CA 1.045 55.856 54.840 -0.048 0.000 0.855 240 L CB 0.278 42.312 42.059 -0.043 0.000 1.114 240 L HN -0.044 nan 8.230 nan 0.000 0.485 241 K N 1.870 122.221 120.400 -0.082 0.000 2.371 241 K HA 0.856 5.177 4.320 0.001 0.000 0.251 241 K C -1.094 175.415 176.600 -0.150 0.000 0.934 241 K CA -0.427 55.785 56.287 -0.124 0.000 0.798 241 K CB 2.492 34.911 32.500 -0.135 0.000 1.204 241 K HN 0.763 nan 8.250 nan 0.000 0.427 242 A N 2.458 125.152 122.820 -0.209 0.000 2.564 242 A HA 0.569 4.890 4.320 0.001 0.000 0.291 242 A C -1.992 175.408 177.584 -0.307 0.000 1.102 242 A CA -0.703 51.209 52.037 -0.208 0.000 0.660 242 A CB 0.554 19.501 19.000 -0.089 0.000 1.283 242 A HN 0.528 nan 8.150 nan 0.000 0.430 243 Y N 0.205 120.473 120.300 -0.053 0.000 2.323 243 Y HA 0.557 5.108 4.550 0.001 0.000 0.331 243 Y C 0.310 176.177 175.900 -0.055 0.000 1.092 243 Y CA -0.155 57.915 58.100 -0.050 0.000 1.150 243 Y CB 1.323 39.757 38.460 -0.043 0.000 1.200 243 Y HN 0.503 nan 8.280 nan 0.000 0.472 244 L N 4.925 126.211 121.223 0.106 0.000 2.326 244 L HA 0.463 4.803 4.340 0.001 0.000 0.278 244 L C -0.216 176.687 176.870 0.054 0.000 1.092 244 L CA -0.239 54.626 54.840 0.042 0.000 0.810 244 L CB 0.998 43.065 42.059 0.013 0.000 1.153 244 L HN 0.615 nan 8.230 nan 0.000 0.439 245 M N 3.570 123.168 119.600 -0.002 0.000 2.393 245 M HA 0.539 5.020 4.480 0.001 0.000 0.299 245 M C -1.133 175.160 176.300 -0.012 0.000 1.103 245 M CA -0.250 55.029 55.300 -0.035 0.000 0.910 245 M CB 2.251 34.695 32.600 -0.259 0.000 1.659 245 M HN 0.643 nan 8.290 nan 0.000 0.445 246 S N 3.921 119.653 115.700 0.053 0.000 2.575 246 S HA 0.572 5.042 4.470 0.001 0.000 0.278 246 S C -1.442 173.207 174.600 0.082 0.000 1.139 246 S CA -0.717 57.531 58.200 0.080 0.000 0.954 246 S CB 1.944 65.250 63.200 0.176 0.000 1.054 246 S HN 0.826 nan 8.310 nan 0.000 0.483 247 Q N 2.261 122.053 119.800 -0.014 0.000 3.605 247 Q HA 0.341 4.682 4.340 0.001 0.000 0.222 247 Q C -2.796 173.092 176.000 -0.187 0.000 0.915 247 Q CA -1.436 54.283 55.803 -0.140 0.000 0.731 247 Q CB 2.331 30.992 28.738 -0.128 0.000 1.423 247 Q HN 0.569 nan 8.270 nan 0.000 0.446 248 P HA 0.203 nan 4.420 nan 0.000 0.293 248 P C -0.157 177.048 177.300 -0.159 0.000 1.304 248 P CA -0.486 62.499 63.100 -0.190 0.000 0.767 248 P CB 1.342 32.892 31.700 -0.250 0.000 1.247 249 L N -0.302 120.805 121.223 -0.194 0.000 2.453 249 L HA 0.305 4.645 4.340 0.001 0.000 0.261 249 L C 1.570 178.313 176.870 -0.211 0.000 1.179 249 L CA -0.436 54.268 54.840 -0.226 0.000 0.813 249 L CB 0.164 41.989 42.059 -0.390 0.000 1.110 249 L HN 0.399 nan 8.230 nan 0.000 0.466 250 A N 1.578 124.134 122.820 -0.440 0.000 2.460 250 A HA 0.247 4.568 4.320 0.001 0.000 0.258 250 A C -0.402 176.705 177.584 -0.794 0.000 1.300 250 A CA -0.030 51.504 52.037 -0.839 0.000 0.913 250 A CB -0.275 17.956 19.000 -1.283 0.000 1.031 250 A HN 0.520 nan 8.150 nan 0.000 0.512 251 Y N 0.360 120.495 120.300 -0.274 0.000 2.331 251 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 251 Y C 0.411 176.214 175.900 -0.161 0.000 0.992 251 Y CA -1.291 56.724 58.100 -0.142 0.000 1.121 251 Y CB 0.609 39.075 38.460 0.010 0.000 1.184 251 Y HN 0.263 nan 8.280 nan 0.000 0.469 252 H N 2.518 121.678 119.070 0.149 0.000 2.955 252 H HA 0.116 4.673 4.556 0.001 0.000 0.290 252 H C 0.240 175.646 175.328 0.130 0.000 1.047 252 H CA 0.476 56.585 56.048 0.102 0.000 1.484 252 H CB 0.599 30.415 29.762 0.091 0.000 1.501 252 H HN 0.679 nan 8.280 nan 0.000 0.521 253 T N 1.149 115.829 114.554 0.209 0.000 3.532 253 T HA 0.152 4.502 4.350 0.001 0.000 0.241 253 T C -1.815 172.996 174.700 0.184 0.000 1.238 253 T CA -1.407 60.807 62.100 0.190 0.000 1.405 253 T CB 0.920 69.884 68.868 0.160 0.000 0.971 253 T HN 0.344 nan 8.240 nan 0.000 0.640 254 P HA -0.012 nan 4.420 nan 0.000 0.226 254 P C 0.474 177.840 177.300 0.110 0.000 1.153 254 P CA 0.871 64.046 63.100 0.125 0.000 0.777 254 P CB 0.152 31.915 31.700 0.104 0.000 0.794 255 D N -1.509 118.962 120.400 0.118 0.000 2.340 255 D HA -0.009 4.632 4.640 0.001 0.000 0.217 255 D C 0.212 176.584 176.300 0.121 0.000 1.081 255 D CA -0.608 53.454 54.000 0.103 0.000 0.842 255 D CB -1.521 39.334 40.800 0.091 0.000 0.934 255 D HN -0.013 nan 8.370 nan 0.000 0.511 256 C N 1.232 120.632 119.300 0.168 0.000 2.633 256 C HA 0.456 4.916 4.460 0.001 0.000 0.415 256 C C 2.030 177.149 174.990 0.215 0.000 1.393 256 C CA 0.305 59.457 59.018 0.224 0.000 1.700 256 C CB -0.365 27.617 27.740 0.405 0.000 2.541 256 C HN 0.531 nan 8.230 nan 0.000 0.603 257 G N 3.801 112.701 108.800 0.167 0.000 2.473 257 G HA2 0.013 3.973 3.960 0.001 0.000 0.212 257 G HA3 0.013 3.973 3.960 0.001 0.000 0.212 257 G C 1.312 176.300 174.900 0.147 0.000 1.211 257 G CA 1.331 46.506 45.100 0.124 0.000 0.813 257 G HN 0.749 nan 8.290 nan 0.000 0.541 258 K N -1.600 118.909 120.400 0.181 0.000 2.532 258 K HA 0.070 4.391 4.320 0.001 0.000 0.169 258 K C 0.879 177.607 176.600 0.213 0.000 1.870 258 K CA 0.166 56.570 56.287 0.194 0.000 1.217 258 K CB 0.112 32.657 32.500 0.075 0.000 1.863 258 K HN 0.230 nan 8.250 nan 0.000 0.566 259 Q N 2.132 122.000 119.800 0.112 0.000 2.341 259 Q HA 0.396 4.737 4.340 0.001 0.000 0.325 259 Q C 0.087 176.072 176.000 -0.026 0.000 0.920 259 Q CA 0.662 56.493 55.803 0.046 0.000 1.065 259 Q CB 0.121 28.860 28.738 0.003 0.000 1.218 259 Q HN 0.541 nan 8.270 nan 0.000 0.434 260 G N 0.482 109.174 108.800 -0.181 0.000 2.860 260 G HA2 -0.315 3.645 3.960 0.001 0.000 0.553 260 G HA3 -0.315 3.645 3.960 0.001 0.000 0.553 260 G C 0.307 175.004 174.900 -0.337 0.000 1.439 260 G CA -0.265 44.498 45.100 -0.560 0.000 0.879 260 G HN 0.764 nan 8.290 nan 0.000 0.545 261 F N -1.180 118.363 119.950 -0.679 0.000 2.722 261 F HA 0.263 4.790 4.527 0.000 0.000 0.298 261 F C 2.188 177.705 175.800 -0.471 0.000 1.175 261 F CA 0.553 58.306 58.000 -0.412 0.000 1.462 261 F CB -0.261 38.573 39.000 -0.276 0.000 1.111 261 F HN 0.277 nan 8.300 nan 0.000 0.592 262 I N 1.375 121.462 120.570 -0.805 0.000 2.493 262 I HA -0.230 3.941 4.170 0.001 0.000 0.254 262 I C 1.241 177.074 176.117 -0.475 0.000 1.160 262 I CA 1.252 61.837 61.300 -1.192 0.000 1.445 262 I CB -0.391 36.989 38.000 -1.033 0.000 1.086 262 I HN 0.088 nan 8.210 nan 0.000 0.433 263 D N 0.355 120.604 120.400 -0.253 0.000 2.347 263 D HA 0.104 4.745 4.640 0.001 0.000 0.213 263 D C 0.625 176.908 176.300 -0.029 0.000 0.985 263 D CA 0.396 54.343 54.000 -0.089 0.000 0.879 263 D CB 0.042 40.820 40.800 -0.038 0.000 0.919 263 D HN 0.176 nan 8.370 nan 0.000 0.526 264 L N 1.042 122.241 121.223 -0.040 0.000 2.416 264 L HA 0.107 4.447 4.340 0.001 0.000 0.272 264 L C -1.130 175.769 176.870 0.048 0.000 1.161 264 L CA -1.381 53.474 54.840 0.025 0.000 0.845 264 L CB 0.803 42.891 42.059 0.049 0.000 1.119 264 L HN -0.173 nan 8.230 nan 0.000 0.464 265 P HA -0.190 nan 4.420 nan 0.000 0.216 265 P C 0.694 178.030 177.300 0.060 0.000 1.150 265 P CA 1.208 64.344 63.100 0.059 0.000 0.843 265 P CB 0.270 32.003 31.700 0.054 0.000 0.787 266 E N -2.148 118.083 120.200 0.052 0.000 2.482 266 E HA 0.002 4.352 4.350 0.001 0.000 0.196 266 E C 0.355 176.938 176.600 -0.028 0.000 1.047 266 E CA -0.069 56.348 56.400 0.027 0.000 0.869 266 E CB -0.651 29.066 29.700 0.028 0.000 0.836 266 E HN 0.247 nan 8.360 nan 0.000 0.520 267 F N 2.511 122.355 119.950 -0.176 0.000 2.504 267 F HA 0.184 4.712 4.527 0.000 0.000 0.369 267 F C -1.660 174.008 175.800 -0.220 0.000 1.082 267 F CA -1.953 55.862 58.000 -0.309 0.000 1.216 267 F CB 1.116 39.837 39.000 -0.465 0.000 1.108 267 F HN -0.082 nan 8.300 nan 0.000 0.554 268 P HA 0.161 nan 4.420 nan 0.000 0.300 268 P C 0.190 176.954 177.300 -0.892 0.000 1.397 268 P CA 0.285 62.527 63.100 -1.431 0.000 1.127 268 P CB 0.026 30.518 31.700 -2.013 0.000 1.572 269 F N 0.078 119.839 119.950 -0.314 0.000 2.727 269 F HA 0.428 4.955 4.527 0.001 0.000 0.302 269 F C 1.675 177.400 175.800 -0.125 0.000 1.097 269 F CA 0.149 58.026 58.000 -0.205 0.000 1.330 269 F CB 0.476 39.374 39.000 -0.170 0.000 1.084 269 F HN -0.015 nan 8.300 nan 0.000 0.578 270 G N -0.142 108.668 108.800 0.016 0.000 4.552 270 G HA2 0.289 4.250 3.960 0.001 0.000 0.281 270 G HA3 0.289 4.250 3.960 0.001 0.000 0.281 270 G C 0.691 175.601 174.900 0.017 0.000 1.037 270 G CA -0.134 44.988 45.100 0.037 0.000 0.806 270 G HN 0.250 nan 8.290 nan 0.000 0.495 271 L N -0.436 120.767 121.223 -0.034 0.000 2.509 271 L HA 0.169 4.509 4.340 0.001 0.000 0.222 271 L C 2.348 179.295 176.870 0.129 0.000 1.123 271 L CA 0.033 54.837 54.840 -0.060 0.000 0.856 271 L CB 0.045 41.852 42.059 -0.419 0.000 0.985 271 L HN 0.056 nan 8.230 nan 0.000 0.456 272 E N 1.104 121.395 120.200 0.153 0.000 2.170 272 E HA -0.260 4.090 4.350 0.001 0.000 0.229 272 E C -0.470 176.265 176.600 0.226 0.000 1.074 272 E CA 2.401 58.924 56.400 0.205 0.000 0.930 272 E CB -1.568 28.213 29.700 0.135 0.000 0.806 272 E HN 0.398 nan 8.360 nan 0.000 0.478 273 P HA -0.156 nan 4.420 nan 0.000 0.219 273 P C 0.569 178.002 177.300 0.223 0.000 1.146 273 P CA 1.506 64.710 63.100 0.174 0.000 0.808 273 P CB 0.008 31.788 31.700 0.133 0.000 0.779 274 R N -0.389 120.281 120.500 0.285 0.000 2.276 274 R HA 0.109 4.450 4.340 0.001 0.000 0.203 274 R C 0.681 177.224 176.300 0.405 0.000 1.017 274 R CA -0.107 56.213 56.100 0.366 0.000 1.010 274 R CB -0.532 29.994 30.300 0.377 0.000 0.900 274 R HN 0.059 nan 8.270 nan 0.000 0.469 275 V N 2.223 122.356 119.914 0.365 0.000 2.644 275 V HA -0.031 4.089 4.120 0.001 0.000 0.305 275 V C 0.889 177.007 176.094 0.041 0.000 1.053 275 V CA -0.165 62.197 62.300 0.104 0.000 1.186 275 V CB 0.455 32.367 31.823 0.148 0.000 0.895 275 V HN 0.297 nan 8.190 nan 0.000 0.490 276 A N 4.732 127.401 122.820 -0.252 0.000 2.366 276 A HA 0.606 4.926 4.320 0.001 0.000 0.249 276 A C 0.668 178.214 177.584 -0.063 0.000 1.084 276 A CA 0.213 52.121 52.037 -0.215 0.000 0.794 276 A CB 0.297 18.960 19.000 -0.561 0.000 1.034 276 A HN 1.051 nan 8.150 nan 0.000 0.491 277 T N -1.684 112.888 114.554 0.029 0.000 2.897 277 T HA 0.413 4.764 4.350 0.001 0.000 0.278 277 T C 1.289 175.904 174.700 -0.141 0.000 0.981 277 T CA -0.108 61.998 62.100 0.011 0.000 0.973 277 T CB 0.926 69.813 68.868 0.030 0.000 1.092 277 T HN 0.782 nan 8.240 nan 0.000 0.543 278 R N -0.234 120.038 120.500 -0.380 0.000 2.105 278 R HA -0.105 4.236 4.340 0.001 0.000 0.239 278 R C 1.764 177.818 176.300 -0.410 0.000 1.135 278 R CA 1.599 57.385 56.100 -0.524 0.000 0.967 278 R CB -0.894 28.887 30.300 -0.865 0.000 0.861 278 R HN 0.820 nan 8.270 nan 0.000 0.442 279 W N 1.793 123.061 121.300 -0.053 0.000 2.374 279 W HA -0.087 4.573 4.660 0.000 0.000 0.288 279 W C 1.739 178.334 176.519 0.125 0.000 1.218 279 W CA 0.079 57.421 57.345 -0.004 0.000 1.245 279 W CB -0.189 29.373 29.460 0.170 0.000 1.126 279 W HN 0.099 nan 8.180 nan 0.000 0.545 280 D N 0.638 121.201 120.400 0.271 0.000 2.097 280 D HA -0.168 4.472 4.640 0.001 0.000 0.195 280 D C 2.155 178.558 176.300 0.171 0.000 0.989 280 D CA 1.288 55.424 54.000 0.227 0.000 0.827 280 D CB -0.436 40.457 40.800 0.154 0.000 0.966 280 D HN 0.021 nan 8.370 nan 0.000 0.456 281 I N 1.264 121.871 120.570 0.062 0.000 2.226 281 I HA -0.204 3.966 4.170 0.001 0.000 0.245 281 I C 2.335 178.594 176.117 0.237 0.000 1.100 281 I CA 1.070 62.445 61.300 0.126 0.000 1.374 281 I CB -1.098 36.883 38.000 -0.031 0.000 1.057 281 I HN 0.128 nan 8.210 nan 0.000 0.413 282 Q N 0.686 120.598 119.800 0.186 0.000 2.061 282 Q HA -0.270 4.070 4.340 0.001 0.000 0.204 282 Q C 2.262 178.419 176.000 0.261 0.000 0.984 282 Q CA 1.824 57.759 55.803 0.219 0.000 0.846 282 Q CB -0.281 28.618 28.738 0.269 0.000 0.902 282 Q HN 0.478 nan 8.270 nan 0.000 0.421 283 K N 0.406 120.997 120.400 0.319 0.000 2.020 283 K HA -0.266 4.054 4.320 0.001 0.000 0.212 283 K C 2.167 178.912 176.600 0.242 0.000 1.050 283 K CA 1.748 58.205 56.287 0.285 0.000 0.929 283 K CB -0.413 32.263 32.500 0.294 0.000 0.714 283 K HN 0.205 nan 8.250 nan 0.000 0.443 284 Y N 0.728 121.111 120.300 0.139 0.000 2.097 284 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 284 Y C 2.005 177.978 175.900 0.122 0.000 1.152 284 Y CA 1.679 59.848 58.100 0.115 0.000 1.136 284 Y CB -0.894 37.622 38.460 0.094 0.000 0.975 284 Y HN 0.157 nan 8.280 nan 0.000 0.498 285 A N 0.764 123.414 122.820 -0.283 0.000 1.917 285 A HA -0.260 4.061 4.320 0.001 0.000 0.219 285 A C 2.284 179.784 177.584 -0.140 0.000 1.182 285 A CA 2.191 54.011 52.037 -0.362 0.000 0.633 285 A CB -0.839 18.107 19.000 -0.090 0.000 0.819 285 A HN 0.506 nan 8.150 nan 0.000 0.448 286 R N 0.259 120.756 120.500 -0.006 0.000 2.066 286 R HA -0.085 4.256 4.340 0.001 0.000 0.232 286 R C 1.897 178.241 176.300 0.073 0.000 1.131 286 R CA 2.148 58.280 56.100 0.053 0.000 0.955 286 R CB -0.738 29.619 30.300 0.096 0.000 0.851 286 R HN 0.686 nan 8.270 nan 0.000 0.432 287 E N -0.273 119.961 120.200 0.056 0.000 2.051 287 E HA -0.154 4.197 4.350 0.001 0.000 0.192 287 E C 1.944 178.562 176.600 0.031 0.000 0.991 287 E CA 1.289 57.728 56.400 0.065 0.000 0.799 287 E CB -0.254 29.506 29.700 0.099 0.000 0.748 287 E HN 0.452 nan 8.360 nan 0.000 0.449 288 A N 1.069 123.851 122.820 -0.064 0.000 1.859 288 A HA -0.273 4.048 4.320 0.001 0.000 0.217 288 A C 2.091 179.672 177.584 -0.005 0.000 1.198 288 A CA 1.878 53.862 52.037 -0.088 0.000 0.629 288 A CB -1.154 17.649 19.000 -0.330 0.000 0.830 288 A HN 0.444 nan 8.150 nan 0.000 0.446 289 Y N 1.157 121.398 120.300 -0.099 0.000 2.114 289 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 289 Y C 2.236 178.124 175.900 -0.021 0.000 1.165 289 Y CA 2.362 60.433 58.100 -0.049 0.000 1.148 289 Y CB -0.601 37.832 38.460 -0.045 0.000 0.972 289 Y HN 0.478 nan 8.280 nan 0.000 0.504 290 N N -0.220 118.596 118.700 0.192 0.000 2.272 290 N HA -0.195 4.545 4.740 0.001 0.000 0.185 290 N C 1.542 177.047 175.510 -0.009 0.000 1.014 290 N CA 0.951 54.062 53.050 0.102 0.000 0.870 290 N CB -0.254 38.305 38.487 0.120 0.000 0.975 290 N HN 0.321 nan 8.380 nan 0.000 0.433 291 L N -0.294 120.920 121.223 -0.015 0.000 2.478 291 L HA 0.159 4.500 4.340 0.001 0.000 0.223 291 L C 1.201 178.031 176.870 -0.068 0.000 1.140 291 L CA 1.117 55.941 54.840 -0.027 0.000 0.842 291 L CB -0.049 42.008 42.059 -0.003 0.000 0.953 291 L HN 0.248 nan 8.230 nan 0.000 0.452 292 G N -1.743 106.978 108.800 -0.132 0.000 2.231 292 G HA2 -0.206 3.754 3.960 0.001 0.000 0.206 292 G HA3 -0.206 3.754 3.960 0.001 0.000 0.206 292 G C 0.215 175.042 174.900 -0.122 0.000 0.996 292 G CA -0.044 44.961 45.100 -0.159 0.000 0.645 292 G HN 0.185 nan 8.290 nan 0.000 0.498 293 V N 1.815 121.684 119.914 -0.075 0.000 2.617 293 V HA 0.312 4.432 4.120 0.001 0.000 0.304 293 V C 1.476 177.565 176.094 -0.007 0.000 1.040 293 V CA 0.516 62.809 62.300 -0.012 0.000 1.149 293 V CB 1.265 33.094 31.823 0.009 0.000 0.914 293 V HN 0.337 nan 8.190 nan 0.000 0.487 294 R N 2.768 123.307 120.500 0.065 0.000 2.509 294 R HA 0.176 4.517 4.340 0.001 0.000 0.297 294 R C -0.339 176.021 176.300 0.101 0.000 0.951 294 R CA 0.084 56.227 56.100 0.071 0.000 1.103 294 R CB 0.419 30.771 30.300 0.087 0.000 1.283 294 R HN 0.792 nan 8.270 nan 0.000 0.534 295 Y N 0.988 121.277 120.300 -0.018 0.000 2.686 295 Y HA 0.477 5.027 4.550 0.000 0.000 0.331 295 Y C -0.789 175.103 175.900 -0.015 0.000 0.996 295 Y CA -0.713 57.366 58.100 -0.034 0.000 1.293 295 Y CB 0.440 38.867 38.460 -0.056 0.000 1.092 295 Y HN -0.168 nan 8.280 nan 0.000 0.524 296 I N 5.819 126.484 120.570 0.160 0.000 2.328 296 I HA 0.550 4.720 4.170 0.001 0.000 0.287 296 I C 0.487 176.659 176.117 0.092 0.000 1.012 296 I CA -0.142 61.233 61.300 0.125 0.000 1.195 296 I CB 1.030 39.041 38.000 0.017 0.000 1.350 296 I HN 0.694 nan 8.210 nan 0.000 0.464 297 G N 3.689 112.551 108.800 0.104 0.000 3.247 297 G HA2 0.872 4.832 3.960 0.001 0.000 0.226 297 G HA3 0.872 4.832 3.960 0.001 0.000 0.226 297 G C -0.901 173.734 174.900 -0.441 0.000 1.220 297 G CA -0.750 44.301 45.100 -0.082 0.000 0.875 297 G HN 0.707 nan 8.290 nan 0.000 0.606 298 G N -2.253 106.038 108.800 -0.849 0.000 2.704 298 G HA2 0.514 4.474 3.960 0.001 0.000 0.293 298 G HA3 0.514 4.474 3.960 0.001 0.000 0.293 298 G C -1.074 173.326 174.900 -0.833 0.000 1.421 298 G CA 0.102 44.128 45.100 -1.791 0.000 0.870 298 G HN 0.847 nan 8.290 nan 0.000 0.492 299 C N -0.747 118.249 119.300 -0.506 0.000 3.036 299 C HA 0.658 5.118 4.460 0.001 0.000 0.227 299 C C 1.264 176.238 174.990 -0.028 0.000 2.998 299 C CA -0.351 58.568 59.018 -0.165 0.000 1.926 299 C CB 0.557 28.231 27.740 -0.110 0.000 3.074 299 C HN 0.894 nan 8.230 nan 0.000 0.408 300 C N 2.089 121.338 119.300 -0.085 0.000 2.563 300 C HA 0.425 4.886 4.460 0.001 0.000 0.411 300 C C 1.583 176.580 174.990 0.012 0.000 1.386 300 C CA 1.753 60.668 59.018 -0.171 0.000 1.703 300 C CB -0.910 26.516 27.740 -0.523 0.000 2.596 300 C HN 1.268 nan 8.230 nan 0.000 0.605 301 G N 2.303 111.206 108.800 0.173 0.000 2.258 301 G HA2 -0.238 3.722 3.960 0.001 0.000 0.233 301 G HA3 -0.238 3.722 3.960 0.001 0.000 0.233 301 G C 0.072 174.935 174.900 -0.062 0.000 1.006 301 G CA -0.247 44.779 45.100 -0.123 0.000 0.620 301 G HN 0.569 nan 8.290 nan 0.000 0.511 302 F N 3.030 122.933 119.950 -0.078 0.000 2.502 302 F HA 0.498 5.025 4.527 0.000 0.000 0.371 302 F C 0.998 177.002 175.800 0.340 0.000 1.083 302 F CA -0.044 58.012 58.000 0.094 0.000 1.174 302 F CB 0.713 39.706 39.000 -0.012 0.000 1.096 302 F HN 0.018 nan 8.300 nan 0.000 0.545 303 E N 5.471 125.948 120.200 0.462 0.000 2.254 303 E HA 0.261 4.611 4.350 0.001 0.000 0.258 303 E C -1.595 175.088 176.600 0.137 0.000 1.033 303 E CA -1.891 54.618 56.400 0.182 0.000 0.893 303 E CB 0.493 30.193 29.700 0.001 0.000 1.204 303 E HN 0.186 nan 8.360 nan 0.000 0.425 304 P HA -0.182 nan 4.420 nan 0.000 0.215 304 P C 1.401 178.703 177.300 0.004 0.000 1.157 304 P CA 1.747 64.833 63.100 -0.023 0.000 0.874 304 P CB -0.223 31.348 31.700 -0.215 0.000 0.790 305 Y N -2.241 117.900 120.300 -0.264 0.000 2.403 305 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 305 Y C 2.030 177.758 175.900 -0.287 0.000 1.143 305 Y CA 1.165 59.060 58.100 -0.342 0.000 1.257 305 Y CB -1.764 36.412 38.460 -0.473 0.000 0.984 305 Y HN 0.159 nan 8.280 nan 0.000 0.550 306 H N 0.117 118.790 119.070 -0.662 0.000 2.363 306 H HA -0.088 4.468 4.556 0.001 0.000 0.301 306 H C 1.973 177.247 175.328 -0.089 0.000 1.074 306 H CA 1.218 56.916 56.048 -0.583 0.000 1.354 306 H CB 0.140 29.412 29.762 -0.817 0.000 1.397 306 H HN 0.267 nan 8.280 nan 0.000 0.516 307 I N 0.890 121.595 120.570 0.224 0.000 2.226 307 I HA -0.243 3.928 4.170 0.001 0.000 0.245 307 I C 2.487 178.676 176.117 0.119 0.000 1.100 307 I CA 1.217 62.665 61.300 0.248 0.000 1.374 307 I CB -0.838 37.346 38.000 0.306 0.000 1.057 307 I HN 0.308 nan 8.210 nan 0.000 0.413 308 R N 1.236 121.768 120.500 0.052 0.000 2.159 308 R HA -0.152 4.189 4.340 0.001 0.000 0.237 308 R C 2.149 178.438 176.300 -0.018 0.000 1.131 308 R CA 1.480 57.580 56.100 0.001 0.000 0.982 308 R CB 0.009 30.270 30.300 -0.065 0.000 0.868 308 R HN 0.333 nan 8.270 nan 0.000 0.453 309 A N 1.049 123.846 122.820 -0.037 0.000 1.897 309 A HA -0.061 4.260 4.320 0.001 0.000 0.215 309 A C 2.137 179.737 177.584 0.027 0.000 1.181 309 A CA 0.911 52.924 52.037 -0.040 0.000 0.620 309 A CB -0.305 18.640 19.000 -0.092 0.000 0.821 309 A HN 0.296 nan 8.150 nan 0.000 0.443 310 I N -0.060 120.552 120.570 0.071 0.000 2.127 310 I HA -0.300 3.870 4.170 0.001 0.000 0.241 310 I C 2.997 179.115 176.117 0.002 0.000 1.075 310 I CA 1.267 62.606 61.300 0.066 0.000 1.334 310 I CB -0.498 37.566 38.000 0.106 0.000 1.040 310 I HN 0.345 nan 8.210 nan 0.000 0.405 311 A N 0.423 123.237 122.820 -0.009 0.000 1.940 311 A HA -0.222 4.098 4.320 0.001 0.000 0.219 311 A C 2.206 179.735 177.584 -0.091 0.000 1.176 311 A CA 1.754 53.747 52.037 -0.074 0.000 0.631 311 A CB -0.588 18.380 19.000 -0.053 0.000 0.814 311 A HN 0.495 nan 8.150 nan 0.000 0.446 312 E N -0.942 119.242 120.200 -0.026 0.000 2.107 312 E HA -0.183 4.167 4.350 0.001 0.000 0.191 312 E C 2.028 178.639 176.600 0.018 0.000 0.982 312 E CA 1.094 57.495 56.400 0.003 0.000 0.809 312 E CB -0.094 29.640 29.700 0.058 0.000 0.756 312 E HN 0.682 nan 8.360 nan 0.000 0.459 313 E N 1.172 121.392 120.200 0.033 0.000 2.110 313 E HA -0.126 4.224 4.350 0.001 0.000 0.193 313 E C 1.554 178.131 176.600 -0.038 0.000 0.988 313 E CA 0.976 57.416 56.400 0.067 0.000 0.804 313 E CB 0.003 29.758 29.700 0.091 0.000 0.745 313 E HN 0.205 nan 8.360 nan 0.000 0.458 314 L N -0.456 120.698 121.223 -0.115 0.000 2.628 314 L HA 0.379 4.720 4.340 0.001 0.000 0.229 314 L C 2.007 178.738 176.870 -0.232 0.000 1.137 314 L CA 0.262 54.962 54.840 -0.232 0.000 0.909 314 L CB -0.157 41.754 42.059 -0.247 0.000 1.137 314 L HN 0.124 nan 8.230 nan 0.000 0.470 315 A N 1.631 124.341 122.820 -0.184 0.000 1.873 315 A HA -0.143 4.177 4.320 0.001 0.000 0.218 315 A C -0.052 177.441 177.584 -0.153 0.000 1.193 315 A CA 1.765 53.673 52.037 -0.215 0.000 0.629 315 A CB -1.639 17.286 19.000 -0.125 0.000 0.826 315 A HN 0.257 nan 8.150 nan 0.000 0.447 316 P HA -0.180 nan 4.420 nan 0.000 0.216 316 P C 1.023 178.278 177.300 -0.075 0.000 1.154 316 P CA 1.795 64.858 63.100 -0.062 0.000 0.865 316 P CB -0.057 31.613 31.700 -0.051 0.000 0.789 317 E N -0.966 119.150 120.200 -0.140 0.000 2.072 317 E HA -0.099 4.251 4.350 0.001 0.000 0.190 317 E C 2.033 178.600 176.600 -0.054 0.000 0.982 317 E CA 1.081 57.407 56.400 -0.122 0.000 0.803 317 E CB -0.530 28.992 29.700 -0.297 0.000 0.755 317 E HN 0.237 nan 8.360 nan 0.000 0.453 318 R N -1.063 119.367 120.500 -0.116 0.000 2.193 318 R HA 0.131 4.471 4.340 0.001 0.000 0.213 318 R C 1.238 177.593 176.300 0.093 0.000 1.055 318 R CA 0.748 56.806 56.100 -0.070 0.000 0.995 318 R CB 0.146 30.228 30.300 -0.364 0.000 0.893 318 R HN 0.305 nan 8.270 nan 0.000 0.459 319 G N 0.728 109.550 108.800 0.036 0.000 2.175 319 G HA2 -0.278 3.682 3.960 0.001 0.000 0.244 319 G HA3 -0.278 3.682 3.960 0.001 0.000 0.244 319 G C 0.007 175.070 174.900 0.271 0.000 0.982 319 G CA 0.365 45.560 45.100 0.159 0.000 0.641 319 G HN 0.385 nan 8.290 nan 0.000 0.527 320 F N -1.889 118.067 119.950 0.010 0.000 2.686 320 F HA 0.825 5.353 4.527 0.001 0.000 0.311 320 F C -0.883 174.929 175.800 0.021 0.000 1.128 320 F CA -2.184 55.825 58.000 0.015 0.000 0.946 320 F CB 0.905 39.912 39.000 0.012 0.000 1.336 320 F HN 0.048 nan 8.300 nan 0.000 0.457 321 L N 3.200 124.507 121.223 0.141 0.000 2.334 321 L HA 0.618 4.958 4.340 0.001 0.000 0.276 321 L C -2.181 174.797 176.870 0.180 0.000 1.014 321 L CA -1.952 52.921 54.840 0.055 0.000 0.815 321 L CB 2.135 44.238 42.059 0.073 0.000 1.268 321 L HN 0.516 nan 8.230 nan 0.000 0.428 322 P HA 0.156 nan 4.420 nan 0.000 0.272 322 P C -2.324 175.050 177.300 0.125 0.000 1.230 322 P CA -1.297 61.905 63.100 0.169 0.000 0.788 322 P CB 0.370 32.136 31.700 0.110 0.000 0.949 323 P HA -0.243 nan 4.420 nan 0.000 0.215 323 P C 1.437 178.772 177.300 0.059 0.000 1.157 323 P CA 2.019 65.165 63.100 0.076 0.000 0.874 323 P CB -0.597 31.139 31.700 0.060 0.000 0.790 324 A N 0.075 122.924 122.820 0.049 0.000 2.054 324 A HA -0.218 4.102 4.320 0.001 0.000 0.223 324 A C 2.409 180.014 177.584 0.036 0.000 1.169 324 A CA 2.179 54.230 52.037 0.023 0.000 0.655 324 A CB -1.728 17.273 19.000 0.003 0.000 0.812 324 A HN 0.233 nan 8.150 nan 0.000 0.462 325 S N -0.637 115.104 115.700 0.068 0.000 2.500 325 S HA -0.125 4.346 4.470 0.001 0.000 0.239 325 S C 1.560 176.223 174.600 0.105 0.000 0.989 325 S CA 1.126 59.394 58.200 0.114 0.000 0.951 325 S CB -0.271 62.994 63.200 0.108 0.000 0.759 325 S HN 0.746 nan 8.310 nan 0.000 0.523 326 E N 0.874 121.117 120.200 0.071 0.000 2.153 326 E HA -0.091 4.259 4.350 0.001 0.000 0.194 326 E C 0.815 177.449 176.600 0.057 0.000 0.988 326 E CA 0.745 57.179 56.400 0.056 0.000 0.811 326 E CB 0.117 29.842 29.700 0.041 0.000 0.746 326 E HN 0.166 nan 8.360 nan 0.000 0.466 327 K N 0.246 120.682 120.400 0.059 0.000 2.814 327 K HA 0.212 4.532 4.320 0.001 0.000 0.213 327 K C -0.266 176.404 176.600 0.117 0.000 1.113 327 K CA 0.091 56.410 56.287 0.053 0.000 1.145 327 K CB 0.242 32.749 32.500 0.012 0.000 0.948 327 K HN 0.255 nan 8.250 nan 0.000 0.464 328 H N -1.742 117.323 119.070 -0.009 0.000 3.199 328 H HA 0.646 5.202 4.556 0.000 0.000 0.292 328 H C -0.760 174.577 175.328 0.016 0.000 1.600 328 H CA -0.799 55.242 56.048 -0.013 0.000 1.235 328 H CB 2.405 32.151 29.762 -0.027 0.000 1.839 328 H HN 0.234 nan 8.280 nan 0.000 0.623 329 G N -0.371 108.137 108.800 -0.486 0.000 2.682 329 G HA2 0.273 4.233 3.960 0.001 0.000 0.290 329 G HA3 0.273 4.233 3.960 0.001 0.000 0.290 329 G C -0.079 174.600 174.900 -0.368 0.000 1.425 329 G CA 0.154 45.081 45.100 -0.287 0.000 0.807 329 G HN 0.526 nan 8.290 nan 0.000 0.482 330 S N -1.285 114.369 115.700 -0.077 0.000 2.472 330 S HA -0.043 4.427 4.470 0.001 0.000 0.213 330 S C 0.081 174.751 174.600 0.118 0.000 1.064 330 S CA 1.348 59.601 58.200 0.089 0.000 1.144 330 S CB -0.165 63.163 63.200 0.213 0.000 1.085 330 S HN 0.463 nan 8.310 nan 0.000 0.405 331 W N 0.321 121.619 121.300 -0.004 0.000 2.148 331 W HA 0.577 5.237 4.660 0.000 0.000 0.288 331 W C 0.722 177.262 176.519 0.034 0.000 0.920 331 W CA -0.146 57.172 57.345 -0.045 0.000 1.904 331 W CB 0.542 29.919 29.460 -0.138 0.000 2.083 331 W HN 0.723 nan 8.180 nan 0.000 0.398 332 G N 0.073 108.989 108.800 0.193 0.000 2.176 332 G HA2 -0.392 3.569 3.960 0.001 0.000 0.253 332 G HA3 -0.392 3.569 3.960 0.001 0.000 0.253 332 G C 1.437 176.431 174.900 0.156 0.000 0.979 332 G CA 0.616 45.855 45.100 0.231 0.000 0.641 332 G HN 0.276 nan 8.290 nan 0.000 0.530 333 S N 0.284 116.046 115.700 0.105 0.000 2.393 333 S HA -0.200 4.271 4.470 0.001 0.000 0.234 333 S C 2.505 177.135 174.600 0.050 0.000 1.064 333 S CA 2.225 60.465 58.200 0.067 0.000 1.088 333 S CB -0.754 62.471 63.200 0.041 0.000 0.939 333 S HN 1.650 nan 8.310 nan 0.000 0.448 334 G N 0.141 108.962 108.800 0.036 0.000 2.615 334 G HA2 -0.061 3.900 3.960 0.001 0.000 0.213 334 G HA3 -0.061 3.900 3.960 0.001 0.000 0.213 334 G C 0.816 175.755 174.900 0.064 0.000 1.135 334 G CA 0.441 45.567 45.100 0.043 0.000 0.772 334 G HN 0.399 nan 8.290 nan 0.000 0.542 335 L N 0.044 121.312 121.223 0.075 0.000 2.640 335 L HA 0.270 4.610 4.340 0.001 0.000 0.230 335 L C 1.697 178.595 176.870 0.047 0.000 1.123 335 L CA 0.105 54.989 54.840 0.073 0.000 0.900 335 L CB 0.465 42.573 42.059 0.082 0.000 1.146 335 L HN -0.046 nan 8.230 nan 0.000 0.484 336 D N 0.606 121.031 120.400 0.041 0.000 2.126 336 D HA -0.171 4.469 4.640 0.001 0.000 0.190 336 D C 1.328 177.641 176.300 0.022 0.000 1.001 336 D CA 1.415 55.429 54.000 0.022 0.000 0.841 336 D CB -0.139 40.674 40.800 0.021 0.000 0.949 336 D HN 0.367 nan 8.370 nan 0.000 0.446 337 M N -1.213 118.409 119.600 0.036 0.000 2.163 337 M HA 0.340 4.820 4.480 0.001 0.000 0.305 337 M C -0.115 176.246 176.300 0.101 0.000 1.166 337 M CA -0.015 55.305 55.300 0.034 0.000 1.132 337 M CB 1.306 33.918 32.600 0.019 0.000 1.413 337 M HN 0.078 nan 8.290 nan 0.000 0.478 338 H N 0.631 119.662 119.070 -0.065 0.000 6.333 338 H HA -0.095 4.462 4.556 0.001 0.000 0.893 338 H C 0.331 175.574 175.328 -0.142 0.000 1.979 338 H CA 0.591 56.584 56.048 -0.093 0.000 1.392 338 H CB -0.292 29.413 29.762 -0.095 0.000 4.721 338 H HN 1.103 nan 8.280 nan 0.000 0.696 339 T N 1.005 115.462 114.554 -0.162 0.000 2.795 339 T HA -0.192 4.158 4.350 0.001 0.000 0.266 339 T C 0.899 175.519 174.700 -0.133 0.000 1.056 339 T CA 1.255 63.281 62.100 -0.124 0.000 1.141 339 T CB 0.086 68.860 68.868 -0.157 0.000 0.840 339 T HN 0.297 nan 8.240 nan 0.000 0.493 340 K N 2.393 122.766 120.400 -0.045 0.000 2.297 340 K HA 0.269 4.590 4.320 0.001 0.000 0.286 340 K C -1.985 174.276 176.600 -0.565 0.000 1.053 340 K CA -2.509 53.446 56.287 -0.553 0.000 0.940 340 K CB 1.390 33.401 32.500 -0.815 0.000 1.019 340 K HN 0.104 nan 8.250 nan 0.000 0.475 341 P HA -0.120 nan 4.420 nan 0.000 0.215 341 P C 1.029 178.222 177.300 -0.178 0.000 1.157 341 P CA 1.124 64.073 63.100 -0.252 0.000 0.859 341 P CB -0.071 31.576 31.700 -0.089 0.000 0.786 342 W N -0.552 120.718 121.300 -0.049 0.000 2.392 342 W HA -0.018 4.643 4.660 0.001 0.000 0.279 342 W C 1.630 178.057 176.519 -0.154 0.000 1.225 342 W CA 0.602 57.896 57.345 -0.085 0.000 1.233 342 W CB -1.858 27.569 29.460 -0.055 0.000 1.122 342 W HN -0.140 nan 8.180 nan 0.000 0.561 343 I N 0.969 121.331 120.570 -0.346 0.000 2.406 343 I HA -0.112 4.058 4.170 0.001 0.000 0.249 343 I C 2.672 178.628 176.117 -0.268 0.000 1.122 343 I CA 1.020 62.127 61.300 -0.323 0.000 1.431 343 I CB -0.448 37.133 38.000 -0.699 0.000 1.087 343 I HN -0.033 nan 8.210 nan 0.000 0.424 344 R N 0.868 121.226 120.500 -0.236 0.000 2.148 344 R HA -0.007 4.334 4.340 0.001 0.000 0.223 344 R C 2.179 178.404 176.300 -0.125 0.000 1.088 344 R CA 1.127 57.149 56.100 -0.130 0.000 0.985 344 R CB -0.277 29.968 30.300 -0.090 0.000 0.880 344 R HN 0.270 nan 8.270 nan 0.000 0.451 345 A N 1.053 123.785 122.820 -0.147 0.000 2.248 345 A HA -0.077 4.244 4.320 0.001 0.000 0.210 345 A C 1.622 179.010 177.584 -0.325 0.000 1.174 345 A CA 0.708 52.654 52.037 -0.153 0.000 0.750 345 A CB -0.188 18.761 19.000 -0.084 0.000 0.780 345 A HN 0.211 nan 8.150 nan 0.000 0.478 346 R N -0.621 119.614 120.500 -0.442 0.000 2.300 346 R HA 0.206 4.547 4.340 0.001 0.000 0.199 346 R C 0.996 177.154 176.300 -0.236 0.000 0.920 346 R CA 0.535 56.122 56.100 -0.856 0.000 1.046 346 R CB 0.039 29.813 30.300 -0.877 0.000 0.984 346 R HN 0.347 nan 8.270 nan 0.000 0.493 347 A N 2.401 125.198 122.820 -0.040 0.000 3.029 347 A HA 0.111 4.432 4.320 0.001 0.000 0.251 347 A C -0.378 177.274 177.584 0.112 0.000 1.749 347 A CA -0.068 52.041 52.037 0.120 0.000 1.386 347 A CB -0.441 18.600 19.000 0.068 0.000 1.043 347 A HN 0.183 nan 8.150 nan 0.000 0.638 348 R N -0.418 120.170 120.500 0.147 0.000 2.651 348 R HA 0.354 4.694 4.340 0.001 0.000 0.278 348 R C 0.521 176.905 176.300 0.141 0.000 1.010 348 R CA -0.739 55.419 56.100 0.097 0.000 0.896 348 R CB 1.471 31.780 30.300 0.016 0.000 1.211 348 R HN 0.271 nan 8.270 nan 0.000 0.456 349 K N 2.185 122.553 120.400 -0.052 0.000 2.009 349 K HA -0.205 4.115 4.320 0.001 0.000 0.210 349 K C 1.237 177.645 176.600 -0.320 0.000 1.049 349 K CA 2.093 58.114 56.287 -0.443 0.000 0.929 349 K CB 0.192 32.019 32.500 -1.122 0.000 0.714 349 K HN 0.681 nan 8.250 nan 0.000 0.440 350 E N 0.165 120.227 120.200 -0.231 0.000 2.130 350 E HA -0.278 4.072 4.350 0.001 0.000 0.196 350 E C 2.051 178.597 176.600 -0.090 0.000 0.998 350 E CA 1.489 57.796 56.400 -0.156 0.000 0.806 350 E CB -0.963 28.671 29.700 -0.110 0.000 0.738 350 E HN 0.580 nan 8.360 nan 0.000 0.459 351 Y N 0.283 120.471 120.300 -0.187 0.000 2.133 351 Y HA -0.166 4.385 4.550 0.002 0.000 0.287 351 Y C 2.059 177.771 175.900 -0.313 0.000 1.134 351 Y CA 1.711 59.643 58.100 -0.280 0.000 1.133 351 Y CB -0.596 37.627 38.460 -0.395 0.000 0.987 351 Y HN -0.037 nan 8.280 nan 0.000 0.502 352 W N 0.656 121.988 121.300 0.053 0.000 2.436 352 W HA -0.080 4.581 4.660 0.001 0.000 0.284 352 W C 2.621 179.065 176.519 -0.124 0.000 1.225 352 W CA 1.209 58.453 57.345 -0.167 0.000 1.271 352 W CB -0.369 28.633 29.460 -0.764 0.000 1.114 352 W HN 0.135 nan 8.180 nan 0.000 0.559 353 Q N 0.298 120.190 119.800 0.154 0.000 2.297 353 Q HA -0.126 4.215 4.340 0.001 0.000 0.204 353 Q C 1.359 177.411 176.000 0.086 0.000 0.962 353 Q CA 1.093 57.009 55.803 0.187 0.000 0.879 353 Q CB -0.083 28.641 28.738 -0.024 0.000 0.947 353 Q HN 0.298 nan 8.270 nan 0.000 0.462 354 N N -0.190 118.492 118.700 -0.030 0.000 2.273 354 N HA 0.036 4.777 4.740 0.001 0.000 0.192 354 N C -0.242 175.201 175.510 -0.112 0.000 1.132 354 N CA -0.107 52.904 53.050 -0.064 0.000 0.887 354 N CB 0.538 38.963 38.487 -0.103 0.000 1.048 354 N HN 0.151 nan 8.380 nan 0.000 0.490 355 L N 3.418 124.518 121.223 -0.206 0.000 2.534 355 L HA 0.029 4.370 4.340 0.001 0.000 0.271 355 L C 0.189 177.029 176.870 -0.050 0.000 1.178 355 L CA 0.192 54.879 54.840 -0.255 0.000 0.907 355 L CB 0.239 42.013 42.059 -0.474 0.000 1.164 355 L HN -0.134 nan 8.230 nan 0.000 0.482 356 R N 7.370 127.838 120.500 -0.053 0.000 2.325 356 R HA 0.255 4.595 4.340 0.001 0.000 0.323 356 R C -0.114 176.200 176.300 0.023 0.000 1.177 356 R CA -0.411 55.689 56.100 -0.000 0.000 1.018 356 R CB -0.612 29.678 30.300 -0.017 0.000 1.070 356 R HN 0.772 nan 8.270 nan 0.000 0.495 357 I N -0.628 119.990 120.570 0.081 0.000 2.692 357 I HA 0.240 4.411 4.170 0.001 0.000 0.284 357 I C 0.482 176.644 176.117 0.075 0.000 1.159 357 I CA -0.349 61.018 61.300 0.112 0.000 1.423 357 I CB 0.735 38.850 38.000 0.193 0.000 1.380 357 I HN 0.310 nan 8.210 nan 0.000 0.580 358 A N 4.340 127.204 122.820 0.074 0.000 2.304 358 A HA 0.404 4.724 4.320 0.001 0.000 0.271 358 A C 1.174 178.798 177.584 0.066 0.000 1.091 358 A CA -0.002 52.068 52.037 0.054 0.000 0.812 358 A CB 0.748 19.775 19.000 0.045 0.000 1.056 358 A HN 0.978 nan 8.150 nan 0.000 0.489 359 S N 0.676 116.407 115.700 0.052 0.000 2.446 359 S HA 0.306 4.776 4.470 0.001 0.000 0.225 359 S C 1.476 176.115 174.600 0.065 0.000 1.016 359 S CA 1.107 59.344 58.200 0.062 0.000 0.943 359 S CB -0.323 62.908 63.200 0.052 0.000 0.786 359 S HN 2.606 nan 8.310 nan 0.000 0.508 360 G N 1.545 110.377 108.800 0.053 0.000 2.168 360 G HA2 -0.278 3.683 3.960 0.001 0.000 0.263 360 G HA3 -0.278 3.683 3.960 0.001 0.000 0.263 360 G C 0.218 175.154 174.900 0.060 0.000 0.977 360 G CA 0.288 45.421 45.100 0.055 0.000 0.659 360 G HN 0.595 nan 8.290 nan 0.000 0.533 361 R N 0.324 120.856 120.500 0.054 0.000 2.564 361 R HA 0.261 4.601 4.340 0.001 0.000 0.282 361 R C -1.562 174.757 176.300 0.031 0.000 1.573 361 R CA -1.184 54.960 56.100 0.074 0.000 1.588 361 R CB 1.474 31.826 30.300 0.087 0.000 1.154 361 R HN 0.191 nan 8.270 nan 0.000 0.606 362 P HA -0.157 nan 4.420 nan 0.000 0.228 362 P C 0.152 177.263 177.300 -0.315 0.000 1.151 362 P CA 1.151 64.124 63.100 -0.210 0.000 0.770 362 P CB 0.241 31.748 31.700 -0.323 0.000 0.786 363 Y N -0.525 119.787 120.300 0.021 0.000 2.458 363 Y HA 0.218 4.769 4.550 0.002 0.000 0.256 363 Y C 0.623 176.535 175.900 0.021 0.000 1.159 363 Y CA -0.432 57.680 58.100 0.019 0.000 1.261 363 Y CB -0.246 38.224 38.460 0.016 0.000 1.119 363 Y HN -0.045 nan 8.280 nan 0.000 0.524 364 N N 0.890 119.662 118.700 0.119 0.000 2.384 364 N HA 0.349 5.090 4.740 0.001 0.000 0.301 364 N C -2.556 172.988 175.510 0.058 0.000 1.133 364 N CA -1.768 51.337 53.050 0.092 0.000 0.853 364 N CB 0.880 39.420 38.487 0.089 0.000 1.241 364 N HN -0.130 nan 8.380 nan 0.000 0.502 365 P HA 0.202 nan 4.420 nan 0.000 0.277 365 P C -0.039 177.289 177.300 0.047 0.000 1.271 365 P CA -0.372 62.755 63.100 0.045 0.000 0.795 365 P CB 0.867 32.596 31.700 0.047 0.000 1.101 366 S N -1.396 114.328 115.700 0.041 0.000 2.535 366 S HA 0.221 4.692 4.470 0.001 0.000 0.214 366 S C 0.866 175.499 174.600 0.055 0.000 0.980 366 S CA -0.148 58.079 58.200 0.044 0.000 0.907 366 S CB -0.198 63.021 63.200 0.031 0.000 0.790 366 S HN 0.403 nan 8.310 nan 0.000 0.510 367 M N 0.691 120.324 119.600 0.055 0.000 2.575 367 M HA 0.509 4.989 4.480 0.001 0.000 0.284 367 M C -1.467 174.870 176.300 0.061 0.000 1.253 367 M CA -0.346 54.992 55.300 0.063 0.000 0.861 367 M CB 2.604 35.239 32.600 0.058 0.000 1.733 367 M HN -0.004 nan 8.290 nan 0.000 0.462 368 S N 0.903 116.643 115.700 0.066 0.000 2.549 368 S HA 0.505 4.975 4.470 0.001 0.000 0.280 368 S C -1.171 173.467 174.600 0.063 0.000 1.109 368 S CA -0.983 57.254 58.200 0.062 0.000 0.905 368 S CB 2.160 65.398 63.200 0.064 0.000 1.081 368 S HN 0.387 nan 8.310 nan 0.000 0.477 369 K N 2.730 123.164 120.400 0.058 0.000 2.322 369 K HA 0.353 4.673 4.320 0.001 0.000 0.283 369 K C -2.358 174.278 176.600 0.060 0.000 1.042 369 K CA -1.849 54.473 56.287 0.058 0.000 0.958 369 K CB 0.153 32.685 32.500 0.054 0.000 0.984 369 K HN 0.344 nan 8.250 nan 0.000 0.473 370 P HA 0.031 nan 4.420 nan 0.000 0.273 370 P C 0.210 177.547 177.300 0.061 0.000 1.258 370 P CA -0.127 63.007 63.100 0.057 0.000 0.802 370 P CB 0.643 32.378 31.700 0.057 0.000 1.040 371 D N -1.012 119.423 120.400 0.059 0.000 2.324 371 D HA 0.063 4.703 4.640 0.001 0.000 0.212 371 D C 0.599 176.965 176.300 0.110 0.000 0.984 371 D CA 0.232 54.278 54.000 0.076 0.000 0.885 371 D CB -0.461 40.378 40.800 0.065 0.000 0.996 371 D HN 0.344 nan 8.370 nan 0.000 0.505 372 A N 2.656 125.534 122.820 0.095 0.000 3.077 372 A HA -0.195 4.126 4.320 0.001 0.000 0.295 372 A C 0.551 178.237 177.584 0.170 0.000 1.844 372 A CA 0.022 52.126 52.037 0.111 0.000 1.214 372 A CB -1.866 17.166 19.000 0.053 0.000 0.846 372 A HN 0.502 nan 8.150 nan 0.000 0.559 373 W N 3.033 124.338 121.300 0.008 0.000 2.710 373 W HA 0.052 4.713 4.660 0.001 0.000 0.396 373 W C 0.407 176.930 176.519 0.007 0.000 1.078 373 W CA 0.025 57.375 57.345 0.009 0.000 1.144 373 W CB 0.098 29.563 29.460 0.008 0.000 1.221 373 W HN 0.739 nan 8.180 nan 0.000 0.603 374 G N 5.472 114.100 108.800 -0.286 0.000 2.716 374 G HA2 0.223 4.184 3.960 0.001 0.000 0.296 374 G HA3 0.223 4.184 3.960 0.001 0.000 0.296 374 G C 0.164 174.452 174.900 -1.021 0.000 0.811 374 G CA -0.717 44.096 45.100 -0.478 0.000 1.758 374 G HN 0.523 nan 8.290 nan 0.000 0.512 375 V N 2.926 122.062 119.914 -1.297 0.000 3.274 375 V HA -0.207 3.914 4.120 0.001 0.000 0.250 375 V C 1.757 177.359 176.094 -0.819 0.000 0.960 375 V CA 1.689 63.263 62.300 -1.211 0.000 1.100 375 V CB -1.559 29.976 31.823 -0.480 0.000 0.730 375 V HN 0.871 nan 8.190 nan 0.000 0.454 376 T N 1.276 115.175 114.554 -1.092 0.000 3.033 376 T HA 0.083 4.434 4.350 0.001 0.000 0.248 376 T C 0.784 175.517 174.700 0.054 0.000 1.040 376 T CA -0.447 61.459 62.100 -0.323 0.000 1.133 376 T CB 0.071 68.833 68.868 -0.177 0.000 0.895 376 T HN 0.501 nan 8.240 nan 0.000 0.465 377 K N 1.084 121.755 120.400 0.451 0.000 6.252 377 K HA -0.231 4.089 4.320 0.001 0.000 0.630 377 K C 1.500 178.280 176.600 0.300 0.000 2.448 377 K CA 1.143 57.822 56.287 0.654 0.000 1.821 377 K CB -0.967 31.785 32.500 0.419 0.000 1.885 377 K HN 0.721 nan 8.250 nan 0.000 0.271 378 G N 1.594 110.532 108.800 0.229 0.000 2.746 378 G HA2 -0.451 3.509 3.960 0.001 0.000 0.236 378 G HA3 -0.451 3.509 3.960 0.001 0.000 0.236 378 G C 1.108 176.081 174.900 0.122 0.000 1.172 378 G CA 1.215 46.392 45.100 0.128 0.000 0.736 378 G HN 1.150 nan 8.290 nan 0.000 0.519 379 A N 0.623 123.533 122.820 0.150 0.000 2.016 379 A HA 0.576 4.896 4.320 0.001 0.000 0.217 379 A C 2.683 180.360 177.584 0.154 0.000 1.162 379 A CA 1.969 54.076 52.037 0.117 0.000 0.662 379 A CB -0.605 18.447 19.000 0.087 0.000 0.812 379 A HN 1.849 nan 8.150 nan 0.000 0.450 380 A N -0.957 122.026 122.820 0.270 0.000 2.248 380 A HA 0.033 4.354 4.320 0.001 0.000 0.210 380 A C 1.419 179.065 177.584 0.103 0.000 1.174 380 A CA 1.499 53.694 52.037 0.264 0.000 0.750 380 A CB -0.304 18.910 19.000 0.357 0.000 0.780 380 A HN 0.604 nan 8.150 nan 0.000 0.478 381 E N -1.674 118.580 120.200 0.090 0.000 2.801 381 E HA 0.311 4.661 4.350 0.001 0.000 0.212 381 E C 0.816 177.442 176.600 0.043 0.000 0.963 381 E CA -0.070 56.356 56.400 0.045 0.000 1.247 381 E CB 0.227 29.942 29.700 0.024 0.000 1.076 381 E HN 0.466 nan 8.360 nan 0.000 0.504 382 L N 0.666 121.921 121.223 0.054 0.000 2.653 382 L HA 0.209 4.549 4.340 0.001 0.000 0.230 382 L C 2.137 179.030 176.870 0.038 0.000 1.055 382 L CA 0.304 55.169 54.840 0.041 0.000 0.880 382 L CB 0.115 42.200 42.059 0.042 0.000 1.195 382 L HN 0.238 nan 8.230 nan 0.000 0.492 383 M N -0.527 119.101 119.600 0.047 0.000 2.123 383 M HA -0.159 4.321 4.480 0.001 0.000 0.263 383 M C 1.764 178.087 176.300 0.038 0.000 1.069 383 M CA 1.716 57.041 55.300 0.042 0.000 1.133 383 M CB -0.938 31.693 32.600 0.051 0.000 1.356 383 M HN 0.226 nan 8.290 nan 0.000 0.415 384 Q N 0.177 120.001 119.800 0.041 0.000 2.561 384 Q HA -0.086 4.255 4.340 0.001 0.000 0.217 384 Q C 1.298 177.312 176.000 0.023 0.000 0.980 384 Q CA 0.800 56.622 55.803 0.031 0.000 0.927 384 Q CB -0.202 28.553 28.738 0.028 0.000 0.980 384 Q HN 0.613 nan 8.270 nan 0.000 0.525 385 Q N 0.691 120.505 119.800 0.024 0.000 2.388 385 Q HA 0.032 4.372 4.340 0.001 0.000 0.204 385 Q C 1.672 177.684 176.000 0.019 0.000 0.946 385 Q CA 1.024 56.839 55.803 0.019 0.000 0.880 385 Q CB -0.189 28.561 28.738 0.020 0.000 0.997 385 Q HN 0.204 nan 8.270 nan 0.000 0.552 386 K N 1.809 122.222 120.400 0.022 0.000 2.103 386 K HA -0.144 4.177 4.320 0.001 0.000 0.207 386 K C 1.755 178.368 176.600 0.021 0.000 1.048 386 K CA 1.358 57.657 56.287 0.021 0.000 0.930 386 K CB -0.002 32.511 32.500 0.022 0.000 0.716 386 K HN 0.082 nan 8.250 nan 0.000 0.444 387 E N 0.041 120.255 120.200 0.023 0.000 2.051 387 E HA -0.158 4.193 4.350 0.001 0.000 0.192 387 E C 2.009 178.621 176.600 0.020 0.000 0.991 387 E CA 1.286 57.700 56.400 0.023 0.000 0.799 387 E CB -0.407 29.308 29.700 0.024 0.000 0.748 387 E HN 0.414 nan 8.360 nan 0.000 0.449 388 A N 1.086 123.917 122.820 0.018 0.000 1.892 388 A HA -0.199 4.121 4.320 0.001 0.000 0.218 388 A C 2.480 180.074 177.584 0.015 0.000 1.188 388 A CA 2.393 54.439 52.037 0.014 0.000 0.631 388 A CB -1.035 17.972 19.000 0.012 0.000 0.822 388 A HN 0.259 nan 8.150 nan 0.000 0.447 389 T N -0.370 114.194 114.554 0.016 0.000 2.788 389 T HA -0.109 4.242 4.350 0.001 0.000 0.268 389 T C 1.980 176.693 174.700 0.021 0.000 1.044 389 T CA 1.829 63.939 62.100 0.016 0.000 1.139 389 T CB -0.586 68.292 68.868 0.015 0.000 0.867 389 T HN 0.561 nan 8.240 nan 0.000 0.454 390 T N 1.762 116.330 114.554 0.023 0.000 2.708 390 T HA -0.139 4.211 4.350 0.001 0.000 0.266 390 T C 1.956 176.678 174.700 0.037 0.000 1.037 390 T CA 1.607 63.725 62.100 0.029 0.000 1.146 390 T CB -0.293 68.592 68.868 0.029 0.000 0.865 390 T HN 0.635 nan 8.240 nan 0.000 0.435 391 E N 0.483 120.702 120.200 0.032 0.000 2.085 391 E HA -0.223 4.127 4.350 0.001 0.000 0.194 391 E C 2.250 178.871 176.600 0.036 0.000 0.994 391 E CA 1.045 57.465 56.400 0.033 0.000 0.801 391 E CB -0.004 29.707 29.700 0.019 0.000 0.743 391 E HN 0.303 nan 8.360 nan 0.000 0.453 392 Q N 0.419 120.236 119.800 0.028 0.000 2.079 392 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 392 Q C 2.182 178.204 176.000 0.036 0.000 0.974 392 Q CA 1.527 57.346 55.803 0.026 0.000 0.840 392 Q CB -0.283 28.465 28.738 0.016 0.000 0.898 392 Q HN 0.522 nan 8.270 nan 0.000 0.430 393 Q N 0.163 119.985 119.800 0.035 0.000 2.124 393 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 393 Q C 2.138 178.174 176.000 0.060 0.000 0.977 393 Q CA 0.949 56.774 55.803 0.036 0.000 0.850 393 Q CB -0.221 28.534 28.738 0.028 0.000 0.901 393 Q HN 0.203 nan 8.270 nan 0.000 0.429 394 L N 1.142 122.415 121.223 0.083 0.000 1.994 394 L HA -0.195 4.146 4.340 0.001 0.000 0.208 394 L C 2.164 179.174 176.870 0.233 0.000 1.071 394 L CA 1.794 56.724 54.840 0.151 0.000 0.745 394 L CB -0.351 41.803 42.059 0.158 0.000 0.892 394 L HN 0.000 nan 8.230 nan 0.000 0.431 395 R N -0.332 120.259 120.500 0.152 0.000 2.117 395 R HA -0.194 4.147 4.340 0.001 0.000 0.243 395 R C 2.253 178.639 176.300 0.143 0.000 1.143 395 R CA 1.395 57.575 56.100 0.132 0.000 0.968 395 R CB -0.780 29.549 30.300 0.047 0.000 0.863 395 R HN 0.605 nan 8.270 nan 0.000 0.444 396 A N 1.161 124.036 122.820 0.092 0.000 1.865 396 A HA -0.184 4.136 4.320 0.001 0.000 0.217 396 A C 2.067 179.688 177.584 0.060 0.000 1.191 396 A CA 1.352 53.421 52.037 0.053 0.000 0.623 396 A CB -0.541 18.475 19.000 0.027 0.000 0.826 396 A HN 0.115 nan 8.150 nan 0.000 0.444 397 L N -1.746 119.512 121.223 0.059 0.000 2.043 397 L HA -0.159 4.181 4.340 0.001 0.000 0.212 397 L C 2.361 179.223 176.870 -0.013 0.000 1.075 397 L CA 1.728 56.564 54.840 -0.007 0.000 0.752 397 L CB -1.026 40.990 42.059 -0.071 0.000 0.891 397 L HN 0.425 nan 8.230 nan 0.000 0.432 398 F N -0.573 119.384 119.950 0.011 0.000 2.171 398 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 398 F C 2.600 178.419 175.800 0.032 0.000 1.090 398 F CA 1.159 59.173 58.000 0.023 0.000 1.293 398 F CB -0.203 38.811 39.000 0.023 0.000 1.013 398 F HN 0.091 nan 8.300 nan 0.000 0.486 399 E N 0.649 120.963 120.200 0.189 0.000 2.031 399 E HA -0.166 4.184 4.350 0.001 0.000 0.193 399 E C 2.186 178.807 176.600 0.035 0.000 0.994 399 E CA 1.117 57.566 56.400 0.081 0.000 0.800 399 E CB -0.085 29.610 29.700 -0.008 0.000 0.752 399 E HN 0.229 nan 8.360 nan 0.000 0.447 400 K N 0.781 121.188 120.400 0.011 0.000 1.965 400 K HA -0.096 4.225 4.320 0.001 0.000 0.214 400 K C 2.198 178.833 176.600 0.059 0.000 1.042 400 K CA 1.107 57.396 56.287 0.003 0.000 0.950 400 K CB -1.017 31.475 32.500 -0.014 0.000 0.733 400 K HN 0.224 nan 8.250 nan 0.000 0.441 401 Q N 0.828 120.640 119.800 0.021 0.000 2.217 401 Q HA -0.160 4.180 4.340 0.001 0.000 0.209 401 Q C 0.054 176.094 176.000 0.066 0.000 0.988 401 Q CA 1.360 57.171 55.803 0.013 0.000 0.878 401 Q CB -0.176 28.522 28.738 -0.067 0.000 0.909 401 Q HN 0.092 nan 8.270 nan 0.000 0.424 402 K N -0.392 120.083 120.400 0.124 0.000 2.357 402 K HA 0.227 4.547 4.320 0.001 0.000 0.251 402 K C -0.823 175.961 176.600 0.308 0.000 1.069 402 K CA -0.051 56.340 56.287 0.174 0.000 0.994 402 K CB 0.467 33.090 32.500 0.206 0.000 1.411 402 K HN 0.053 nan 8.250 nan 0.000 0.450 403 F N 0.685 120.652 119.950 0.029 0.000 3.531 403 F HA 0.003 4.530 4.527 0.000 0.000 0.352 403 F C -0.836 174.973 175.800 0.015 0.000 1.126 403 F CA -0.097 57.917 58.000 0.023 0.000 0.648 403 F CB 0.680 39.694 39.000 0.025 0.000 1.997 403 F HN 0.123 nan 8.300 nan 0.000 0.421 404 K N 0.971 121.452 120.400 0.136 0.000 3.306 404 K HA 0.253 4.573 4.320 0.001 0.000 0.169 404 K C 0.302 176.925 176.600 0.039 0.000 1.110 404 K CA 0.483 56.818 56.287 0.080 0.000 0.783 404 K CB 0.704 33.263 32.500 0.097 0.000 0.958 404 K HN 0.055 nan 8.250 nan 0.000 0.581 405 S N 0.435 116.144 115.700 0.014 0.000 3.608 405 S HA -0.182 4.288 4.470 0.001 0.000 0.382 405 S C -0.315 174.295 174.600 0.017 0.000 0.945 405 S CA 0.826 59.030 58.200 0.007 0.000 1.256 405 S CB -1.063 62.139 63.200 0.003 0.000 0.913 405 S HN 0.841 nan 8.310 nan 0.000 0.518 406 A N 0.000 122.836 122.820 0.027 0.000 2.254 406 A HA 0.000 4.320 4.320 0.001 0.000 0.244 406 A CA 0.000 nan 52.037 nan 0.000 0.836 406 A CB 0.000 19.000 19.000 0.001 0.000 0.831 406 A HN 0.000 nan 8.150 nan 0.000 0.486