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_B DATA FIRST_RESID 10 DATA SEQUENCE KRGILERLNA GEVVIGDGGF VFALEKRGYV KAGPWTPEAA VEHPEAVRQL DATA SEQUENCE HREFLRAGSN VMQTFTFYAS EDXXXXXXXX XAEKISGQKV 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 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 -0.015 0.000 0.988 10 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 10 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 11 R N 1.378 121.864 120.500 -0.022 0.000 2.254 11 R HA 0.455 4.943 4.340 0.247 0.000 0.318 11 R C 0.452 176.734 176.300 -0.030 0.000 1.031 11 R CA -0.152 55.930 56.100 -0.029 0.000 0.905 11 R CB 1.155 31.431 30.300 -0.040 0.000 1.050 11 R HN 0.475 nan 8.270 nan 0.000 0.456 12 G N 1.473 110.254 108.800 -0.033 0.000 2.580 12 G HA2 0.102 4.210 3.960 0.247 0.000 0.278 12 G HA3 0.102 4.210 3.960 0.247 0.000 0.278 12 G C 0.884 175.726 174.900 -0.096 0.000 1.212 12 G CA -0.584 44.495 45.100 -0.035 0.000 0.939 12 G HN 0.584 nan 8.290 nan 0.000 0.513 13 I N 0.005 120.485 120.570 -0.150 0.000 2.091 13 I HA -0.184 4.134 4.170 0.247 0.000 0.239 13 I C 2.583 178.529 176.117 -0.285 0.000 1.061 13 I CA 1.441 62.550 61.300 -0.318 0.000 1.317 13 I CB -0.328 37.269 38.000 -0.673 0.000 1.031 13 I HN 0.455 nan 8.210 nan 0.000 0.401 14 L N -0.232 120.862 121.223 -0.216 0.000 2.131 14 L HA -0.202 4.286 4.340 0.247 0.000 0.210 14 L C 2.426 179.203 176.870 -0.156 0.000 1.092 14 L CA 1.306 56.035 54.840 -0.186 0.000 0.759 14 L CB -0.876 41.132 42.059 -0.084 0.000 0.903 14 L HN 0.259 nan 8.230 nan 0.000 0.435 15 E N 0.350 120.484 120.200 -0.111 0.000 2.017 15 E HA -0.193 4.305 4.350 0.247 0.000 0.193 15 E C 2.207 178.747 176.600 -0.100 0.000 0.997 15 E CA 1.173 57.526 56.400 -0.078 0.000 0.804 15 E CB -0.174 29.493 29.700 -0.054 0.000 0.757 15 E HN 0.282 nan 8.360 nan 0.000 0.448 16 R N 0.321 120.747 120.500 -0.123 0.000 2.112 16 R HA -0.180 4.308 4.340 0.247 0.000 0.242 16 R C 2.457 178.662 176.300 -0.158 0.000 1.137 16 R CA 1.634 57.661 56.100 -0.122 0.000 0.944 16 R CB -0.710 29.506 30.300 -0.140 0.000 0.857 16 R HN 0.165 nan 8.270 nan 0.000 0.435 17 L N 0.299 121.349 121.223 -0.288 0.000 2.046 17 L HA -0.190 4.298 4.340 0.247 0.000 0.208 17 L C 1.817 178.538 176.870 -0.248 0.000 1.077 17 L CA 1.563 56.126 54.840 -0.462 0.000 0.747 17 L CB -0.547 40.848 42.059 -1.106 0.000 0.896 17 L HN 0.340 nan 8.230 nan 0.000 0.432 18 N N -0.058 118.558 118.700 -0.140 0.000 2.309 18 N HA -0.100 4.788 4.740 0.247 0.000 0.182 18 N C 1.613 177.138 175.510 0.025 0.000 1.018 18 N CA 0.754 53.825 53.050 0.036 0.000 0.876 18 N CB -0.080 38.428 38.487 0.035 0.000 0.972 18 N HN 0.296 nan 8.380 nan 0.000 0.434 19 A N 0.427 123.240 122.820 -0.012 0.000 2.238 19 A HA 0.309 4.777 4.320 0.247 0.000 0.208 19 A C 1.664 179.260 177.584 0.021 0.000 1.177 19 A CA 0.740 52.779 52.037 0.003 0.000 0.804 19 A CB -0.353 18.642 19.000 -0.009 0.000 0.823 19 A HN 0.339 nan 8.150 nan 0.000 0.482 20 G N -0.732 108.084 108.800 0.026 0.000 2.176 20 G HA2 -0.251 3.857 3.960 0.247 0.000 0.253 20 G HA3 -0.251 3.857 3.960 0.247 0.000 0.253 20 G C 0.007 174.936 174.900 0.049 0.000 0.979 20 G CA 0.352 45.481 45.100 0.048 0.000 0.641 20 G HN 0.628 nan 8.290 nan 0.000 0.530 21 E N -0.559 119.652 120.200 0.019 0.000 2.408 21 E HA 0.404 4.902 4.350 0.247 0.000 0.259 21 E C 0.007 176.618 176.600 0.018 0.000 1.110 21 E CA -0.101 56.317 56.400 0.031 0.000 0.929 21 E CB 1.410 31.113 29.700 0.005 0.000 0.971 21 E HN 0.088 nan 8.360 nan 0.000 0.438 22 V N 2.949 122.889 119.914 0.044 0.000 2.328 22 V HA 0.096 4.364 4.120 0.247 0.000 0.278 22 V C -0.376 175.690 176.094 -0.046 0.000 1.021 22 V CA -0.554 61.763 62.300 0.028 0.000 0.838 22 V CB 1.527 33.404 31.823 0.090 0.000 0.999 22 V HN 0.361 nan 8.190 nan 0.000 0.447 23 V N 6.992 126.822 119.914 -0.141 0.000 2.405 23 V HA 0.264 4.532 4.120 0.247 0.000 0.264 23 V C 0.386 176.263 176.094 -0.361 0.000 1.048 23 V CA -0.290 61.834 62.300 -0.292 0.000 0.966 23 V CB 0.883 32.403 31.823 -0.504 0.000 1.015 23 V HN 0.544 nan 8.190 nan 0.000 0.477 24 I N 5.153 125.587 120.570 -0.227 0.000 2.396 24 I HA 0.276 4.594 4.170 0.247 0.000 0.289 24 I C 1.128 177.102 176.117 -0.238 0.000 1.056 24 I CA 0.614 61.813 61.300 -0.168 0.000 1.365 24 I CB 0.776 38.743 38.000 -0.054 0.000 1.407 24 I HN 0.642 nan 8.210 nan 0.000 0.509 25 G N 5.770 114.433 108.800 -0.228 0.000 2.588 25 G HA2 0.372 4.480 3.960 0.247 0.000 0.281 25 G HA3 0.372 4.480 3.960 0.247 0.000 0.281 25 G C -0.238 174.590 174.900 -0.119 0.000 1.236 25 G CA -0.416 44.592 45.100 -0.153 0.000 0.969 25 G HN 0.676 nan 8.290 nan 0.000 0.504 26 D N -1.046 119.264 120.400 -0.151 0.000 2.478 26 D HA 0.578 5.366 4.640 0.247 0.000 0.263 26 D C 0.795 176.795 176.300 -0.500 0.000 1.153 26 D CA -0.124 53.673 54.000 -0.338 0.000 1.038 26 D CB 0.717 41.313 40.800 -0.340 0.000 1.120 26 D HN 0.554 nan 8.370 nan 0.000 0.564 27 G N -2.010 106.206 108.800 -0.973 0.000 2.695 27 G HA2 0.470 4.578 3.960 0.247 0.000 0.213 27 G HA3 0.470 4.578 3.960 0.247 0.000 0.213 27 G C 0.187 174.938 174.900 -0.247 0.000 1.406 27 G CA -0.639 44.155 45.100 -0.510 0.000 1.049 27 G HN 0.556 nan 8.290 nan 0.000 0.573 28 G N -0.321 108.531 108.800 0.086 0.000 2.985 28 G HA2 0.323 4.431 3.960 0.247 0.000 0.282 28 G HA3 0.323 4.431 3.960 0.247 0.000 0.282 28 G C 0.515 175.607 174.900 0.319 0.000 0.791 28 G CA -0.380 44.826 45.100 0.176 0.000 1.934 28 G HN 0.310 nan 8.290 nan 0.000 0.563 29 F N 2.260 122.283 119.950 0.122 0.000 2.027 29 F HA -0.249 4.427 4.527 0.248 0.000 0.297 29 F C 2.700 178.605 175.800 0.175 0.000 1.129 29 F CA 2.146 60.230 58.000 0.140 0.000 1.195 29 F CB -0.097 38.917 39.000 0.024 0.000 0.960 29 F HN 0.255 nan 8.300 nan 0.000 0.485 30 V N -0.328 119.900 119.914 0.523 0.000 2.282 30 V HA -0.384 3.884 4.120 0.247 0.000 0.249 30 V C 2.300 178.751 176.094 0.594 0.000 1.057 30 V CA 2.216 64.862 62.300 0.576 0.000 1.032 30 V CB -1.106 31.052 31.823 0.557 0.000 0.645 30 V HN 0.351 nan 8.190 nan 0.000 0.447 31 F N 0.193 120.300 119.950 0.262 0.000 2.186 31 F HA -0.115 4.559 4.527 0.246 0.000 0.299 31 F C 2.518 178.442 175.800 0.207 0.000 1.090 31 F CA 0.735 58.893 58.000 0.263 0.000 1.307 31 F CB -0.260 38.889 39.000 0.248 0.000 1.019 31 F HN 0.142 nan 8.300 nan 0.000 0.489 32 A N 0.214 123.227 122.820 0.322 0.000 1.933 32 A HA -0.152 4.315 4.320 0.247 0.000 0.218 32 A C 2.077 179.689 177.584 0.047 0.000 1.175 32 A CA 1.215 53.335 52.037 0.138 0.000 0.628 32 A CB -0.938 18.097 19.000 0.059 0.000 0.814 32 A HN 0.400 nan 8.150 nan 0.000 0.444 33 L N -0.703 120.535 121.223 0.025 0.000 2.217 33 L HA -0.105 4.383 4.340 0.247 0.000 0.211 33 L C 2.651 179.602 176.870 0.134 0.000 1.107 33 L CA 1.120 55.993 54.840 0.055 0.000 0.783 33 L CB -0.378 41.687 42.059 0.010 0.000 0.919 33 L HN 0.469 nan 8.230 nan 0.000 0.442 34 E N 1.301 121.605 120.200 0.173 0.000 2.072 34 E HA -0.203 4.295 4.350 0.247 0.000 0.191 34 E C 1.913 178.524 176.600 0.018 0.000 0.985 34 E CA 1.304 57.771 56.400 0.112 0.000 0.801 34 E CB 0.170 29.978 29.700 0.181 0.000 0.750 34 E HN 0.413 nan 8.360 nan 0.000 0.452 35 K N -0.031 120.387 120.400 0.030 0.000 2.288 35 K HA -0.009 4.459 4.320 0.247 0.000 0.201 35 K C 2.123 178.702 176.600 -0.036 0.000 1.048 35 K CA 0.632 56.918 56.287 -0.001 0.000 0.956 35 K CB 0.080 32.597 32.500 0.029 0.000 0.746 35 K HN 0.018 nan 8.250 nan 0.000 0.461 36 R N -0.469 120.013 120.500 -0.030 0.000 2.300 36 R HA 0.060 4.548 4.340 0.247 0.000 0.199 36 R C 0.701 176.810 176.300 -0.318 0.000 0.920 36 R CA 0.564 56.626 56.100 -0.064 0.000 1.046 36 R CB 0.638 30.990 30.300 0.086 0.000 0.984 36 R HN 0.290 nan 8.270 nan 0.000 0.493 37 G N 0.481 109.088 108.800 -0.322 0.000 2.140 37 G HA2 -0.269 3.839 3.960 0.247 0.000 0.211 37 G HA3 -0.269 3.839 3.960 0.247 0.000 0.211 37 G C 0.014 174.479 174.900 -0.725 0.000 1.013 37 G CA -0.204 44.586 45.100 -0.516 0.000 0.705 37 G HN 0.395 nan 8.290 nan 0.000 0.508 38 Y N -1.320 118.938 120.300 -0.070 0.000 2.471 38 Y HA 0.523 5.220 4.550 0.246 0.000 0.249 38 Y C 0.926 176.872 175.900 0.078 0.000 1.116 38 Y CA -0.334 57.738 58.100 -0.047 0.000 1.240 38 Y CB 1.156 39.586 38.460 -0.051 0.000 1.251 38 Y HN 0.216 nan 8.280 nan 0.000 0.527 39 V N 1.122 121.146 119.914 0.183 0.000 2.638 39 V HA 0.292 4.560 4.120 0.247 0.000 0.306 39 V C -0.571 175.543 176.094 0.032 0.000 1.052 39 V CA -1.564 60.861 62.300 0.208 0.000 0.885 39 V CB 2.369 34.424 31.823 0.386 0.000 0.999 39 V HN -0.033 nan 8.190 nan 0.000 0.424 40 K N 3.654 124.015 120.400 -0.064 0.000 2.264 40 K HA 0.677 5.145 4.320 0.247 0.000 0.277 40 K C 0.268 176.493 176.600 -0.626 0.000 1.067 40 K CA -0.339 55.804 56.287 -0.239 0.000 0.900 40 K CB 1.123 33.522 32.500 -0.167 0.000 1.124 40 K HN 0.918 nan 8.250 nan 0.000 0.469 41 A N 3.417 125.670 122.820 -0.946 0.000 2.565 41 A HA 0.370 4.838 4.320 0.247 0.000 0.237 41 A C 1.050 177.943 177.584 -1.152 0.000 1.053 41 A CA 1.165 51.997 52.037 -2.008 0.000 0.755 41 A CB -0.289 17.998 19.000 -1.188 0.000 0.980 41 A HN 1.110 nan 8.150 nan 0.000 0.506 42 G N 1.710 109.727 108.800 -1.305 0.000 1.929 42 G HA2 -0.148 3.960 3.960 0.247 0.000 0.219 42 G HA3 -0.148 3.960 3.960 0.247 0.000 0.219 42 G C -1.036 173.725 174.900 -0.232 0.000 2.200 42 G CA 0.260 45.120 45.100 -0.400 0.000 1.552 42 G HN 0.755 nan 8.290 nan 0.000 0.498 43 P HA 0.105 nan 4.420 nan 0.000 0.230 43 P C 0.299 177.711 177.300 0.186 0.000 1.168 43 P CA 1.285 64.405 63.100 0.033 0.000 0.793 43 P CB -0.143 31.554 31.700 -0.004 0.000 0.851 44 W N 1.364 122.709 121.300 0.076 0.000 6.170 44 W HA -0.178 4.629 4.660 0.245 0.000 0.394 44 W C 0.321 176.874 176.519 0.057 0.000 1.480 44 W CA 0.538 57.950 57.345 0.110 0.000 1.027 44 W CB -3.031 26.522 29.460 0.154 0.000 2.638 44 W HN 0.042 nan 8.180 nan 0.000 1.547 45 T N -1.595 113.015 114.554 0.095 0.000 2.899 45 T HA 0.472 4.970 4.350 0.247 0.000 0.284 45 T C -0.999 173.557 174.700 -0.240 0.000 1.004 45 T CA -1.234 60.755 62.100 -0.186 0.000 1.043 45 T CB 2.141 70.794 68.868 -0.358 0.000 1.013 45 T HN -0.010 nan 8.240 nan 0.000 0.518 46 P HA 0.131 nan 4.420 nan 0.000 0.254 46 P C 0.918 178.019 177.300 -0.331 0.000 1.494 46 P CA -0.108 62.502 63.100 -0.818 0.000 0.961 46 P CB 0.090 30.848 31.700 -1.571 0.000 1.493 47 E N 0.205 120.263 120.200 -0.236 0.000 2.501 47 E HA -0.132 4.366 4.350 0.247 0.000 0.203 47 E C 1.247 177.897 176.600 0.084 0.000 1.072 47 E CA 0.799 57.148 56.400 -0.085 0.000 0.885 47 E CB -0.822 28.830 29.700 -0.081 0.000 0.813 47 E HN 0.222 nan 8.360 nan 0.000 0.556 48 A N 1.210 124.172 122.820 0.237 0.000 2.119 48 A HA 0.295 4.763 4.320 0.247 0.000 0.216 48 A C 2.392 180.143 177.584 0.278 0.000 1.152 48 A CA 0.939 53.187 52.037 0.352 0.000 0.708 48 A CB -0.315 18.971 19.000 0.477 0.000 0.805 48 A HN 0.376 nan 8.150 nan 0.000 0.460 49 A N -0.078 122.924 122.820 0.302 0.000 2.076 49 A HA 0.035 4.503 4.320 0.247 0.000 0.220 49 A C 2.067 179.737 177.584 0.144 0.000 1.160 49 A CA 2.089 54.288 52.037 0.270 0.000 0.653 49 A CB -0.635 18.533 19.000 0.280 0.000 0.801 49 A HN 1.201 nan 8.150 nan 0.000 0.455 50 V N -4.514 115.453 119.914 0.088 0.000 3.455 50 V HA 0.164 4.432 4.120 0.247 0.000 0.250 50 V C 1.526 177.596 176.094 -0.040 0.000 1.230 50 V CA 1.022 63.340 62.300 0.031 0.000 1.105 50 V CB -0.312 31.526 31.823 0.025 0.000 0.850 50 V HN 0.433 nan 8.190 nan 0.000 0.461 51 E N 0.349 120.497 120.200 -0.087 0.000 2.170 51 E HA 0.072 4.570 4.350 0.247 0.000 0.191 51 E C 0.147 176.310 176.600 -0.728 0.000 0.981 51 E CA 1.007 57.189 56.400 -0.363 0.000 0.830 51 E CB 0.038 29.531 29.700 -0.346 0.000 0.775 51 E HN 0.751 nan 8.360 nan 0.000 0.470 52 H N -0.659 118.442 119.070 0.051 0.000 2.696 52 H HA 0.110 4.815 4.556 0.247 0.000 0.221 52 H C -2.079 173.211 175.328 -0.063 0.000 1.399 52 H CA -1.183 54.852 56.048 -0.022 0.000 1.408 52 H CB 0.835 30.546 29.762 -0.085 0.000 1.853 52 H HN 0.077 nan 8.280 nan 0.000 0.546 53 P HA -0.224 nan 4.420 nan 0.000 0.216 53 P C 1.574 178.894 177.300 0.033 0.000 1.150 53 P CA 1.414 64.553 63.100 0.065 0.000 0.837 53 P CB 0.459 32.196 31.700 0.062 0.000 0.786 54 E N 1.215 121.420 120.200 0.007 0.000 2.160 54 E HA -0.179 4.319 4.350 0.247 0.000 0.195 54 E C 1.923 178.474 176.600 -0.082 0.000 0.991 54 E CA 1.770 58.162 56.400 -0.014 0.000 0.810 54 E CB -1.374 28.324 29.700 -0.004 0.000 0.742 54 E HN 0.233 nan 8.360 nan 0.000 0.466 55 A N 1.624 124.323 122.820 -0.200 0.000 1.854 55 A HA -0.029 4.439 4.320 0.247 0.000 0.214 55 A C 2.680 180.105 177.584 -0.265 0.000 1.192 55 A CA 1.619 53.419 52.037 -0.395 0.000 0.611 55 A CB -0.799 17.557 19.000 -1.074 0.000 0.832 55 A HN 0.140 nan 8.150 nan 0.000 0.442 56 V N 0.403 120.224 119.914 -0.153 0.000 2.324 56 V HA -0.302 3.966 4.120 0.247 0.000 0.250 56 V C 2.652 178.804 176.094 0.097 0.000 1.060 56 V CA 2.442 64.737 62.300 -0.008 0.000 1.042 56 V CB -0.938 31.008 31.823 0.204 0.000 0.650 56 V HN 0.653 nan 8.190 nan 0.000 0.450 57 R N -0.017 120.549 120.500 0.110 0.000 2.073 57 R HA -0.253 4.235 4.340 0.247 0.000 0.234 57 R C 2.465 178.825 176.300 0.099 0.000 1.134 57 R CA 2.072 58.268 56.100 0.159 0.000 0.952 57 R CB -0.324 30.039 30.300 0.104 0.000 0.850 57 R HN 0.501 nan 8.270 nan 0.000 0.433 58 Q N 0.794 120.593 119.800 -0.002 0.000 2.135 58 Q HA -0.133 4.355 4.340 0.247 0.000 0.204 58 Q C 1.920 177.871 176.000 -0.082 0.000 0.981 58 Q CA 1.581 57.361 55.803 -0.040 0.000 0.856 58 Q CB -0.336 28.356 28.738 -0.078 0.000 0.902 58 Q HN 0.484 nan 8.270 nan 0.000 0.425 59 L N -0.706 120.423 121.223 -0.156 0.000 2.005 59 L HA -0.200 4.288 4.340 0.247 0.000 0.207 59 L C 2.303 179.163 176.870 -0.017 0.000 1.072 59 L CA 1.439 56.101 54.840 -0.296 0.000 0.744 59 L CB -0.492 41.173 42.059 -0.657 0.000 0.895 59 L HN 0.425 nan 8.230 nan 0.000 0.433 60 H N 0.173 119.422 119.070 0.299 0.000 2.390 60 H HA -0.180 4.524 4.556 0.247 0.000 0.298 60 H C 2.403 177.868 175.328 0.229 0.000 1.106 60 H CA 1.525 57.823 56.048 0.417 0.000 1.297 60 H CB -0.071 29.878 29.762 0.312 0.000 1.375 60 H HN 0.312 nan 8.280 nan 0.000 0.509 61 R N 0.476 121.116 120.500 0.233 0.000 2.092 61 R HA -0.076 4.412 4.340 0.247 0.000 0.231 61 R C 2.304 178.640 176.300 0.059 0.000 1.119 61 R CA 0.981 57.156 56.100 0.126 0.000 0.970 61 R CB 0.039 30.383 30.300 0.073 0.000 0.864 61 R HN 0.491 nan 8.270 nan 0.000 0.440 62 E N -0.210 119.962 120.200 -0.047 0.000 2.106 62 E HA -0.160 4.338 4.350 0.247 0.000 0.192 62 E C 1.641 178.171 176.600 -0.116 0.000 0.984 62 E CA 1.079 57.387 56.400 -0.155 0.000 0.806 62 E CB -0.062 29.441 29.700 -0.329 0.000 0.750 62 E HN 0.325 nan 8.360 nan 0.000 0.458 63 F N 0.462 120.463 119.950 0.084 0.000 2.163 63 F HA -0.148 4.527 4.527 0.247 0.000 0.297 63 F C 2.318 178.172 175.800 0.089 0.000 1.094 63 F CA 0.194 58.254 58.000 0.100 0.000 1.290 63 F CB -0.113 38.984 39.000 0.161 0.000 1.017 63 F HN 0.044 nan 8.300 nan 0.000 0.483 64 L N 0.851 122.243 121.223 0.282 0.000 2.042 64 L HA -0.215 4.273 4.340 0.247 0.000 0.210 64 L C 2.460 179.408 176.870 0.129 0.000 1.076 64 L CA 1.754 56.702 54.840 0.178 0.000 0.749 64 L CB -0.633 41.511 42.059 0.142 0.000 0.893 64 L HN 0.024 nan 8.230 nan 0.000 0.432 65 R N -0.626 119.933 120.500 0.098 0.000 2.115 65 R HA -0.089 4.399 4.340 0.247 0.000 0.230 65 R C 1.994 178.337 176.300 0.072 0.000 1.111 65 R CA 1.123 57.262 56.100 0.065 0.000 0.976 65 R CB -0.318 29.999 30.300 0.027 0.000 0.870 65 R HN 0.495 nan 8.270 nan 0.000 0.445 66 A N -0.593 122.280 122.820 0.089 0.000 2.168 66 A HA 0.144 4.612 4.320 0.247 0.000 0.215 66 A C 1.430 179.075 177.584 0.102 0.000 1.152 66 A CA 1.053 53.143 52.037 0.089 0.000 0.716 66 A CB -0.157 18.919 19.000 0.127 0.000 0.794 66 A HN 0.605 nan 8.150 nan 0.000 0.465 67 G N -1.624 107.249 108.800 0.122 0.000 2.192 67 G HA2 -0.155 3.953 3.960 0.247 0.000 0.193 67 G HA3 -0.155 3.953 3.960 0.247 0.000 0.193 67 G C 0.404 175.369 174.900 0.109 0.000 0.999 67 G CA 0.376 45.549 45.100 0.122 0.000 0.659 67 G HN 0.946 nan 8.290 nan 0.000 0.503 68 S N -0.185 115.588 115.700 0.123 0.000 2.549 68 S HA 0.333 4.951 4.470 0.247 0.000 0.286 68 S C 1.300 175.934 174.600 0.057 0.000 1.314 68 S CA 0.823 59.072 58.200 0.082 0.000 1.062 68 S CB 0.271 63.550 63.200 0.131 0.000 0.865 68 S HN 0.443 nan 8.310 nan 0.000 0.498 69 N N 1.937 120.633 118.700 -0.006 0.000 2.236 69 N HA 0.185 5.073 4.740 0.247 0.000 0.196 69 N C -1.145 174.364 175.510 -0.002 0.000 1.114 69 N CA -0.131 52.911 53.050 -0.012 0.000 0.859 69 N CB 0.827 39.276 38.487 -0.064 0.000 0.982 69 N HN 0.266 nan 8.380 nan 0.000 0.493 70 V N 1.782 121.695 119.914 -0.001 0.000 2.588 70 V HA 0.381 4.649 4.120 0.247 0.000 0.304 70 V C -0.632 175.469 176.094 0.012 0.000 1.042 70 V CA -0.604 61.722 62.300 0.044 0.000 0.877 70 V CB 1.956 33.854 31.823 0.125 0.000 0.996 70 V HN 0.154 nan 8.190 nan 0.000 0.425 71 M N 4.147 123.727 119.600 -0.034 0.000 2.103 71 M HA 0.428 5.056 4.480 0.247 0.000 0.350 71 M C -0.241 175.971 176.300 -0.146 0.000 1.100 71 M CA -0.173 55.073 55.300 -0.090 0.000 1.042 71 M CB 0.919 33.382 32.600 -0.228 0.000 1.368 71 M HN 0.671 nan 8.290 nan 0.000 0.404 72 Q N 1.779 121.522 119.800 -0.095 0.000 2.304 72 Q HA 0.201 4.689 4.340 0.247 0.000 0.260 72 Q C 0.463 176.408 176.000 -0.091 0.000 0.965 72 Q CA -0.079 55.645 55.803 -0.132 0.000 0.898 72 Q CB 0.941 29.621 28.738 -0.098 0.000 1.196 72 Q HN 0.681 nan 8.270 nan 0.000 0.402 73 T N -0.475 114.031 114.554 -0.081 0.000 2.934 73 T HA -0.035 4.463 4.350 0.247 0.000 0.306 73 T C 0.016 174.799 174.700 0.137 0.000 1.042 73 T CA -0.345 61.787 62.100 0.053 0.000 1.145 73 T CB 0.225 69.194 68.868 0.168 0.000 0.982 73 T HN 0.439 nan 8.240 nan 0.000 0.544 74 F N 4.396 124.324 119.950 -0.037 0.000 2.733 74 F HA 0.282 4.957 4.527 0.248 0.000 0.344 74 F C 0.843 176.732 175.800 0.147 0.000 1.179 74 F CA -1.195 56.777 58.000 -0.046 0.000 1.316 74 F CB -1.305 37.619 39.000 -0.128 0.000 1.577 74 F HN 0.884 nan 8.300 nan 0.000 0.591 75 T N -0.569 114.078 114.554 0.154 0.000 2.897 75 T HA 0.708 5.206 4.350 0.247 0.000 0.278 75 T C -0.588 174.278 174.700 0.277 0.000 0.981 75 T CA -0.614 61.602 62.100 0.194 0.000 0.973 75 T CB 2.065 71.102 68.868 0.282 0.000 1.092 75 T HN 0.353 nan 8.240 nan 0.000 0.543 76 F N -1.398 118.555 119.950 0.006 0.000 2.678 76 F HA 0.593 5.268 4.527 0.247 0.000 0.308 76 F C -1.415 174.442 175.800 0.095 0.000 1.118 76 F CA -1.965 56.065 58.000 0.050 0.000 0.959 76 F CB 1.040 40.034 39.000 -0.011 0.000 1.305 76 F HN 0.738 nan 8.300 nan 0.000 0.443 77 Y N 3.082 123.213 120.300 -0.282 0.000 2.442 77 Y HA 0.606 5.303 4.550 0.246 0.000 0.330 77 Y C 0.066 175.502 175.900 -0.773 0.000 1.129 77 Y CA -0.098 57.776 58.100 -0.377 0.000 1.365 77 Y CB 1.147 39.547 38.460 -0.101 0.000 1.233 77 Y HN 0.952 nan 8.280 nan 0.000 0.529 78 A N 3.117 125.178 122.820 -1.264 0.000 2.713 78 A HA 0.331 4.799 4.320 0.247 0.000 0.212 78 A C 1.425 178.511 177.584 -0.830 0.000 2.263 78 A CA 0.634 52.023 52.037 -1.079 0.000 1.645 78 A CB -0.577 18.002 19.000 -0.702 0.000 1.159 78 A HN 1.320 nan 8.150 nan 0.000 0.394 79 S N -0.719 114.696 115.700 -0.475 0.000 2.884 79 S HA -0.171 4.447 4.470 0.247 0.000 0.274 79 S C 0.014 174.514 174.600 -0.167 0.000 1.308 79 S CA 1.228 59.277 58.200 -0.252 0.000 1.340 79 S CB -1.403 61.678 63.200 -0.199 0.000 1.657 79 S HN 0.632 nan 8.310 nan 0.000 0.699 80 E N 2.875 122.962 120.200 -0.188 0.000 2.480 80 E HA 0.101 4.599 4.350 0.247 0.000 0.258 80 E C 0.493 177.066 176.600 -0.045 0.000 0.984 80 E CA 0.238 56.586 56.400 -0.088 0.000 0.930 80 E CB 0.196 29.867 29.700 -0.048 0.000 0.936 80 E HN 0.492 nan 8.360 nan 0.000 0.466 92 E N 0.600 120.797 120.200 -0.004 0.000 3.686 92 E HA 0.306 4.804 4.350 0.247 0.000 0.219 92 E C -0.582 176.011 176.600 -0.011 0.000 1.076 92 E CA -0.603 55.794 56.400 -0.006 0.000 1.439 92 E CB 0.108 29.806 29.700 -0.004 0.000 1.193 92 E HN 0.351 nan 8.360 nan 0.000 0.382 93 K N 0.725 121.116 120.400 -0.014 0.000 1.790 93 K HA 0.585 5.053 4.320 0.247 0.000 0.263 93 K C -0.774 175.809 176.600 -0.028 0.000 0.838 93 K CA -0.640 55.634 56.287 -0.022 0.000 0.662 93 K CB 1.096 33.586 32.500 -0.017 0.000 2.216 93 K HN 0.296 nan 8.250 nan 0.000 0.769 94 I N -1.798 118.754 120.570 -0.029 0.000 2.752 94 I HA 0.356 4.674 4.170 0.247 0.000 0.295 94 I C 0.311 176.428 176.117 -0.001 0.000 1.219 94 I CA -0.303 60.984 61.300 -0.023 0.000 1.030 94 I CB 1.483 39.446 38.000 -0.061 0.000 1.259 94 I HN 0.476 nan 8.210 nan 0.000 0.423 95 S N 3.437 119.151 115.700 0.024 0.000 2.478 95 S HA 0.119 4.737 4.470 0.247 0.000 0.222 95 S C 1.748 176.390 174.600 0.071 0.000 1.008 95 S CA 1.081 59.303 58.200 0.036 0.000 0.928 95 S CB -0.439 62.782 63.200 0.035 0.000 0.781 95 S HN 1.046 nan 8.310 nan 0.000 0.518 96 G N 0.966 109.831 108.800 0.110 0.000 2.499 96 G HA2 -0.273 3.834 3.960 0.247 0.000 0.221 96 G HA3 -0.273 3.834 3.960 0.247 0.000 0.221 96 G C 1.324 176.311 174.900 0.146 0.000 1.109 96 G CA 0.953 46.206 45.100 0.255 0.000 0.749 96 G HN 0.605 nan 8.290 nan 0.000 0.568 97 Q N -0.377 119.438 119.800 0.026 0.000 2.123 97 Q HA -0.057 4.430 4.340 0.247 0.000 0.199 97 Q C 2.479 178.493 176.000 0.024 0.000 0.966 97 Q CA 1.235 57.032 55.803 -0.011 0.000 0.845 97 Q CB -0.059 28.658 28.738 -0.034 0.000 0.907 97 Q HN 0.331 nan 8.270 nan 0.000 0.439 98 K N -0.380 120.043 120.400 0.039 0.000 2.097 98 K HA -0.101 4.367 4.320 0.247 0.000 0.206 98 K C 1.873 178.511 176.600 0.063 0.000 1.049 98 K CA 1.077 57.389 56.287 0.041 0.000 0.933 98 K CB -0.181 32.340 32.500 0.035 0.000 0.717 98 K HN 0.066 nan 8.250 nan 0.000 0.442 99 V N 1.116 121.086 119.914 0.094 0.000 2.220 99 V HA -0.341 3.927 4.120 0.247 0.000 0.246 99 V C 1.698 177.865 176.094 0.122 0.000 1.049 99 V CA 2.348 64.713 62.300 0.109 0.000 1.003 99 V CB -0.789 31.122 31.823 0.146 0.000 0.634 99 V HN 0.418 nan 8.190 nan 0.000 0.444 100 N N -0.188 118.602 118.700 0.150 0.000 2.091 100 N HA -0.250 4.638 4.740 0.247 0.000 0.193 100 N C 1.845 177.400 175.510 0.074 0.000 1.021 100 N CA 1.822 54.936 53.050 0.107 0.000 0.862 100 N CB -0.184 38.312 38.487 0.014 0.000 1.018 100 N HN 0.645 nan 8.380 nan 0.000 0.429 101 E N 0.569 120.799 120.200 0.049 0.000 2.072 101 E HA -0.123 4.375 4.350 0.247 0.000 0.191 101 E C 2.163 178.805 176.600 0.070 0.000 0.985 101 E CA 0.916 57.343 56.400 0.045 0.000 0.801 101 E CB -0.120 29.596 29.700 0.026 0.000 0.750 101 E HN 0.399 nan 8.360 nan 0.000 0.452 102 A N 1.775 124.641 122.820 0.078 0.000 1.940 102 A HA -0.160 4.308 4.320 0.247 0.000 0.219 102 A C 2.408 180.066 177.584 0.124 0.000 1.176 102 A CA 1.791 53.881 52.037 0.090 0.000 0.631 102 A CB -0.652 18.400 19.000 0.087 0.000 0.814 102 A HN 0.293 nan 8.150 nan 0.000 0.446 103 A N -0.805 122.106 122.820 0.151 0.000 1.858 103 A HA -0.180 4.288 4.320 0.247 0.000 0.216 103 A C 2.322 180.007 177.584 0.168 0.000 1.190 103 A CA 1.668 53.831 52.037 0.210 0.000 0.617 103 A CB -1.406 17.729 19.000 0.226 0.000 0.827 103 A HN 0.621 nan 8.150 nan 0.000 0.443 104 C N -0.233 119.151 119.300 0.139 0.000 2.403 104 C HA -0.131 4.477 4.460 0.247 0.000 0.277 104 C C 2.389 177.420 174.990 0.067 0.000 1.248 104 C CA 1.110 60.196 59.018 0.112 0.000 1.762 104 C CB -1.290 26.530 27.740 0.134 0.000 2.014 104 C HN 0.592 nan 8.230 nan 0.000 0.486 105 D N 0.848 121.291 120.400 0.073 0.000 2.084 105 D HA -0.073 4.715 4.640 0.247 0.000 0.194 105 D C 1.956 178.287 176.300 0.053 0.000 0.990 105 D CA 1.169 55.202 54.000 0.056 0.000 0.826 105 D CB -0.435 40.400 40.800 0.059 0.000 0.971 105 D HN 0.456 nan 8.370 nan 0.000 0.453 106 I N 1.346 121.968 120.570 0.087 0.000 2.208 106 I HA -0.292 4.026 4.170 0.247 0.000 0.245 106 I C 2.529 178.666 176.117 0.033 0.000 1.097 106 I CA 1.088 62.454 61.300 0.110 0.000 1.363 106 I CB -0.313 37.813 38.000 0.210 0.000 1.051 106 I HN -0.076 nan 8.210 nan 0.000 0.413 107 A N 1.139 123.929 122.820 -0.049 0.000 1.851 107 A HA -0.297 4.171 4.320 0.247 0.000 0.216 107 A C 2.350 179.834 177.584 -0.167 0.000 1.195 107 A CA 2.311 54.170 52.037 -0.296 0.000 0.622 107 A CB -0.664 18.193 19.000 -0.239 0.000 0.831 107 A HN 0.330 nan 8.150 nan 0.000 0.444 108 R N 0.231 120.689 120.500 -0.070 0.000 2.103 108 R HA -0.220 4.268 4.340 0.247 0.000 0.242 108 R C 2.337 178.625 176.300 -0.020 0.000 1.142 108 R CA 2.444 58.522 56.100 -0.036 0.000 0.960 108 R CB -0.960 29.338 30.300 -0.005 0.000 0.858 108 R HN 0.737 nan 8.270 nan 0.000 0.439 109 Q N -0.351 119.446 119.800 -0.004 0.000 2.061 109 Q HA -0.137 4.350 4.340 0.247 0.000 0.204 109 Q C 1.830 177.837 176.000 0.012 0.000 0.984 109 Q CA 2.357 58.168 55.803 0.013 0.000 0.846 109 Q CB -0.088 28.669 28.738 0.032 0.000 0.902 109 Q HN 0.301 nan 8.270 nan 0.000 0.421 110 V N 1.148 121.066 119.914 0.007 0.000 2.358 110 V HA -0.211 4.057 4.120 0.247 0.000 0.246 110 V C 2.472 178.571 176.094 0.008 0.000 1.047 110 V CA 1.568 63.883 62.300 0.025 0.000 1.035 110 V CB -1.054 30.806 31.823 0.061 0.000 0.658 110 V HN 0.554 nan 8.190 nan 0.000 0.452 111 A N -0.071 122.731 122.820 -0.031 0.000 1.908 111 A HA -0.291 4.177 4.320 0.247 0.000 0.218 111 A C 2.000 179.583 177.584 -0.001 0.000 1.181 111 A CA 2.158 54.183 52.037 -0.020 0.000 0.627 111 A CB -0.657 18.318 19.000 -0.042 0.000 0.818 111 A HN 0.528 nan 8.150 nan 0.000 0.445 112 D N -0.347 120.052 120.400 -0.001 0.000 2.218 112 D HA -0.110 4.678 4.640 0.247 0.000 0.204 112 D C 1.696 178.001 176.300 0.008 0.000 0.976 112 D CA 1.157 55.159 54.000 0.004 0.000 0.853 112 D CB -0.341 40.463 40.800 0.006 0.000 0.939 112 D HN 0.665 nan 8.370 nan 0.000 0.481 113 E N -0.056 120.153 120.200 0.014 0.000 2.409 113 E HA 0.093 4.591 4.350 0.247 0.000 0.198 113 E C 1.127 177.737 176.600 0.016 0.000 1.024 113 E CA 0.320 56.731 56.400 0.018 0.000 0.861 113 E CB 0.347 30.063 29.700 0.028 0.000 0.788 113 E HN 0.156 nan 8.360 nan 0.000 0.521 114 G N 0.263 109.072 108.800 0.015 0.000 2.870 114 G HA2 0.104 4.212 3.960 0.247 0.000 0.299 114 G HA3 0.104 4.212 3.960 0.247 0.000 0.299 114 G C -1.471 173.429 174.900 0.001 0.000 1.324 114 G CA -0.676 44.431 45.100 0.012 0.000 0.808 114 G HN -0.056 nan 8.290 nan 0.000 0.535 115 D N 0.525 120.922 120.400 -0.006 0.000 2.713 115 D HA 0.561 5.349 4.640 0.247 0.000 0.229 115 D C 0.255 176.555 176.300 0.001 0.000 1.136 115 D CA 0.284 54.272 54.000 -0.021 0.000 1.010 115 D CB -0.258 40.507 40.800 -0.059 0.000 1.084 115 D HN 0.648 nan 8.370 nan 0.000 0.495 116 A N 1.477 124.303 122.820 0.008 0.000 2.587 116 A HA 0.688 5.156 4.320 0.247 0.000 0.293 116 A C -1.573 176.027 177.584 0.025 0.000 1.087 116 A CA -0.699 51.349 52.037 0.019 0.000 0.692 116 A CB 1.048 20.065 19.000 0.028 0.000 1.291 116 A HN 0.246 nan 8.150 nan 0.000 0.407 117 L N -0.002 121.254 121.223 0.055 0.000 2.313 117 L HA 0.728 5.216 4.340 0.247 0.000 0.268 117 L C -0.050 176.837 176.870 0.028 0.000 1.010 117 L CA -0.692 54.198 54.840 0.083 0.000 0.814 117 L CB 1.692 43.879 42.059 0.213 0.000 1.304 117 L HN 0.452 nan 8.230 nan 0.000 0.441 118 V N 0.529 120.420 119.914 -0.038 0.000 2.547 118 V HA 0.884 5.152 4.120 0.247 0.000 0.299 118 V C -0.174 175.703 176.094 -0.361 0.000 1.040 118 V CA -0.642 61.564 62.300 -0.156 0.000 0.913 118 V CB 1.480 33.230 31.823 -0.121 0.000 0.992 118 V HN 0.855 nan 8.190 nan 0.000 0.449 119 A N 2.780 125.295 122.820 -0.508 0.000 2.374 119 A HA 0.840 5.308 4.320 0.247 0.000 0.305 119 A C -0.020 177.152 177.584 -0.687 0.000 1.053 119 A CA -0.210 51.299 52.037 -0.881 0.000 0.726 119 A CB 1.608 19.856 19.000 -1.255 0.000 1.229 119 A HN 1.067 nan 8.150 nan 0.000 0.431 120 G N 0.533 108.783 108.800 -0.916 0.000 2.348 120 G HA2 0.591 4.699 3.960 0.247 0.000 0.312 120 G HA3 0.591 4.699 3.960 0.247 0.000 0.312 120 G C 0.064 174.328 174.900 -1.061 0.000 1.126 120 G CA 0.091 44.255 45.100 -1.559 0.000 0.865 120 G HN 1.201 nan 8.290 nan 0.000 0.474 121 G N -0.835 107.614 108.800 -0.585 0.000 2.498 121 G HA2 0.809 4.917 3.960 0.247 0.000 0.312 121 G HA3 0.809 4.917 3.960 0.247 0.000 0.312 121 G C -0.827 174.135 174.900 0.104 0.000 1.230 121 G CA -0.323 44.669 45.100 -0.179 0.000 0.968 121 G HN 1.535 nan 8.290 nan 0.000 0.481 122 V N -1.528 118.425 119.914 0.065 0.000 3.049 122 V HA 0.961 5.229 4.120 0.247 0.000 0.309 122 V C -0.204 175.909 176.094 0.033 0.000 1.148 122 V CA -0.358 62.000 62.300 0.097 0.000 0.990 122 V CB 1.281 33.109 31.823 0.008 0.000 1.039 122 V HN 1.470 nan 8.190 nan 0.000 0.430 123 S N 1.506 117.191 115.700 -0.025 0.000 2.794 123 S HA 0.549 5.167 4.470 0.247 0.000 0.299 123 S C -0.642 173.612 174.600 -0.576 0.000 1.179 123 S CA -1.062 56.891 58.200 -0.412 0.000 0.838 123 S CB 1.291 64.404 63.200 -0.145 0.000 1.206 123 S HN 0.947 nan 8.310 nan 0.000 0.523 124 Q N 1.651 120.812 119.800 -1.065 0.000 2.618 124 Q HA 0.043 4.531 4.340 0.247 0.000 0.344 124 Q C -0.042 175.907 176.000 -0.085 0.000 1.073 124 Q CA 0.773 56.268 55.803 -0.512 0.000 1.105 124 Q CB -0.173 28.375 28.738 -0.316 0.000 1.028 124 Q HN 0.726 nan 8.270 nan 0.000 0.397 125 T N 0.798 115.401 114.554 0.081 0.000 2.767 125 T HA 0.305 4.803 4.350 0.247 0.000 0.288 125 T C -2.138 172.652 174.700 0.149 0.000 0.963 125 T CA -2.232 59.923 62.100 0.092 0.000 1.019 125 T CB 1.527 70.413 68.868 0.030 0.000 0.923 125 T HN 0.239 nan 8.240 nan 0.000 0.468 126 P HA -0.090 nan 4.420 nan 0.000 0.215 126 P C 0.960 178.346 177.300 0.143 0.000 1.157 126 P CA 0.885 64.069 63.100 0.141 0.000 0.868 126 P CB -0.123 31.656 31.700 0.133 0.000 0.788 127 S N -1.743 114.025 115.700 0.113 0.000 3.988 127 S HA -0.001 4.617 4.470 0.247 0.000 0.180 127 S C 0.393 175.078 174.600 0.141 0.000 1.242 127 S CA -0.117 58.135 58.200 0.087 0.000 0.947 127 S CB -1.552 61.675 63.200 0.045 0.000 1.519 127 S HN 0.328 nan 8.310 nan 0.000 0.439 128 Y N 0.334 120.654 120.300 0.033 0.000 2.594 128 Y HA 0.269 4.967 4.550 0.247 0.000 0.282 128 Y C 0.523 176.443 175.900 0.032 0.000 1.081 128 Y CA -0.420 57.718 58.100 0.063 0.000 1.025 128 Y CB -0.060 38.458 38.460 0.097 0.000 1.381 128 Y HN 0.330 nan 8.280 nan 0.000 0.550 129 L N 3.095 124.350 121.223 0.054 0.000 2.873 129 L HA 0.208 4.696 4.340 0.247 0.000 0.252 129 L C 0.669 177.513 176.870 -0.044 0.000 1.266 129 L CA 1.666 56.492 54.840 -0.023 0.000 1.111 129 L CB -1.245 40.891 42.059 0.129 0.000 1.440 129 L HN 0.623 nan 8.230 nan 0.000 0.427 130 S N -3.878 111.766 115.700 -0.094 0.000 2.911 130 S HA 0.017 4.635 4.470 0.247 0.000 0.261 130 S C 0.820 175.364 174.600 -0.094 0.000 1.021 130 S CA 0.030 58.198 58.200 -0.054 0.000 1.222 130 S CB -0.542 62.652 63.200 -0.011 0.000 1.171 130 S HN 0.344 nan 8.310 nan 0.000 0.669 131 C N 2.396 121.580 119.300 -0.193 0.000 4.268 131 C HA -0.186 4.422 4.460 0.247 0.000 0.299 131 C C 1.544 176.471 174.990 -0.106 0.000 1.429 131 C CA 1.004 59.901 59.018 -0.202 0.000 2.018 131 C CB -2.927 24.733 27.740 -0.133 0.000 1.277 131 C HN 0.735 nan 8.230 nan 0.000 0.767 132 K N 1.394 121.747 120.400 -0.079 0.000 2.175 132 K HA 0.216 4.684 4.320 0.247 0.000 0.198 132 K C 0.926 177.518 176.600 -0.013 0.000 1.052 132 K CA 1.289 57.559 56.287 -0.029 0.000 1.053 132 K CB 0.004 32.500 32.500 -0.007 0.000 1.399 132 K HN 0.724 nan 8.250 nan 0.000 0.524 133 S N -1.044 114.652 115.700 -0.007 0.000 2.537 133 S HA 0.104 4.722 4.470 0.247 0.000 0.270 133 S C 0.456 174.953 174.600 -0.172 0.000 1.142 133 S CA -0.926 57.250 58.200 -0.040 0.000 0.870 133 S CB 1.867 65.027 63.200 -0.067 0.000 1.112 133 S HN 0.632 nan 8.310 nan 0.000 0.466 134 E N 1.437 121.369 120.200 -0.448 0.000 2.253 134 E HA -0.245 4.253 4.350 0.247 0.000 0.202 134 E C 1.064 177.277 176.600 -0.645 0.000 1.014 134 E CA 2.174 57.865 56.400 -1.182 0.000 0.823 134 E CB -0.406 28.406 29.700 -1.481 0.000 0.736 134 E HN 0.780 nan 8.360 nan 0.000 0.478 135 T N 0.716 115.055 114.554 -0.358 0.000 2.698 135 T HA -0.116 4.382 4.350 0.247 0.000 0.260 135 T C 1.574 176.168 174.700 -0.176 0.000 1.044 135 T CA 1.343 63.307 62.100 -0.227 0.000 1.149 135 T CB -0.252 68.524 68.868 -0.153 0.000 0.864 135 T HN 0.298 nan 8.240 nan 0.000 0.419 136 E N 0.752 120.867 120.200 -0.143 0.000 2.023 136 E HA -0.137 4.361 4.350 0.247 0.000 0.196 136 E C 2.440 178.952 176.600 -0.146 0.000 1.003 136 E CA 1.309 57.644 56.400 -0.108 0.000 0.809 136 E CB -0.640 29.018 29.700 -0.071 0.000 0.755 136 E HN 0.259 nan 8.360 nan 0.000 0.449 137 V N 1.845 121.665 119.914 -0.156 0.000 2.282 137 V HA -0.321 3.947 4.120 0.247 0.000 0.249 137 V C 2.348 178.157 176.094 -0.474 0.000 1.057 137 V CA 2.494 64.652 62.300 -0.237 0.000 1.032 137 V CB -0.335 31.496 31.823 0.013 0.000 0.645 137 V HN 0.183 nan 8.190 nan 0.000 0.447 138 K N -0.392 119.803 120.400 -0.343 0.000 2.211 138 K HA -0.205 4.263 4.320 0.247 0.000 0.204 138 K C 2.181 178.741 176.600 -0.067 0.000 1.047 138 K CA 1.676 57.826 56.287 -0.230 0.000 0.935 138 K CB -0.166 32.260 32.500 -0.124 0.000 0.728 138 K HN 0.563 nan 8.250 nan 0.000 0.452 139 K N 0.334 120.686 120.400 -0.079 0.000 2.097 139 K HA -0.108 4.360 4.320 0.247 0.000 0.205 139 K C 2.025 178.625 176.600 -0.000 0.000 1.050 139 K CA 1.356 57.653 56.287 0.017 0.000 0.938 139 K CB -0.138 32.344 32.500 -0.031 0.000 0.718 139 K HN 0.183 nan 8.250 nan 0.000 0.442 140 I N 0.752 121.218 120.570 -0.174 0.000 2.069 140 I HA -0.327 3.991 4.170 0.247 0.000 0.237 140 I C 2.140 178.258 176.117 0.001 0.000 1.053 140 I CA 1.751 62.923 61.300 -0.215 0.000 1.311 140 I CB -0.509 37.175 38.000 -0.526 0.000 1.030 140 I HN 0.114 nan 8.210 nan 0.000 0.398 141 F N -0.245 119.678 119.950 -0.045 0.000 2.184 141 F HA -0.333 4.342 4.527 0.247 0.000 0.301 141 F C 2.674 178.435 175.800 -0.066 0.000 1.076 141 F CA 0.865 58.839 58.000 -0.044 0.000 1.295 141 F CB -0.606 38.353 39.000 -0.068 0.000 1.026 141 F HN 0.276 nan 8.300 nan 0.000 0.494 142 H N -0.229 118.953 119.070 0.186 0.000 2.403 142 H HA -0.133 4.571 4.556 0.247 0.000 0.298 142 H C 2.192 177.557 175.328 0.062 0.000 1.059 142 H CA 1.335 57.448 56.048 0.108 0.000 1.363 142 H CB -0.416 29.380 29.762 0.058 0.000 1.410 142 H HN 0.397 nan 8.280 nan 0.000 0.528 143 Q N 1.021 120.918 119.800 0.161 0.000 2.135 143 Q HA -0.178 4.310 4.340 0.247 0.000 0.204 143 Q C 1.802 177.814 176.000 0.020 0.000 0.981 143 Q CA 1.549 57.401 55.803 0.082 0.000 0.856 143 Q CB 0.198 28.987 28.738 0.085 0.000 0.902 143 Q HN 0.566 nan 8.270 nan 0.000 0.425 144 Q N -0.069 119.746 119.800 0.026 0.000 2.137 144 Q HA -0.098 4.390 4.340 0.247 0.000 0.198 144 Q C 2.159 178.024 176.000 -0.224 0.000 0.960 144 Q CA 0.796 56.519 55.803 -0.133 0.000 0.847 144 Q CB -0.104 28.635 28.738 0.002 0.000 0.915 144 Q HN 0.307 nan 8.270 nan 0.000 0.448 145 L N 1.815 123.072 121.223 0.056 0.000 2.042 145 L HA -0.241 4.247 4.340 0.247 0.000 0.210 145 L C 2.216 179.139 176.870 0.088 0.000 1.076 145 L CA 2.051 56.994 54.840 0.172 0.000 0.749 145 L CB -0.605 41.548 42.059 0.156 0.000 0.893 145 L HN 0.256 nan 8.230 nan 0.000 0.432 146 E N -0.700 119.521 120.200 0.036 0.000 2.035 146 E HA -0.271 4.226 4.350 0.247 0.000 0.204 146 E C 2.050 178.632 176.600 -0.030 0.000 1.025 146 E CA 2.690 59.101 56.400 0.017 0.000 0.835 146 E CB -0.318 29.384 29.700 0.003 0.000 0.764 146 E HN 0.362 nan 8.360 nan 0.000 0.457 147 V N 0.476 120.301 119.914 -0.149 0.000 2.282 147 V HA -0.283 3.985 4.120 0.247 0.000 0.249 147 V C 2.267 178.311 176.094 -0.084 0.000 1.057 147 V CA 2.164 64.354 62.300 -0.182 0.000 1.032 147 V CB -0.750 30.864 31.823 -0.348 0.000 0.645 147 V HN 0.320 nan 8.190 nan 0.000 0.447 148 F N -1.301 118.658 119.950 0.016 0.000 2.202 148 F HA -0.180 4.495 4.527 0.247 0.000 0.301 148 F C 2.377 178.180 175.800 0.005 0.000 1.082 148 F CA 1.086 59.086 58.000 -0.000 0.000 1.313 148 F CB -0.870 38.123 39.000 -0.013 0.000 1.024 148 F HN 0.118 nan 8.300 nan 0.000 0.495 149 M N 0.057 119.767 119.600 0.184 0.000 2.077 149 M HA -0.145 4.483 4.480 0.247 0.000 0.261 149 M C 2.133 178.483 176.300 0.084 0.000 1.070 149 M CA 1.454 56.824 55.300 0.117 0.000 1.125 149 M CB -1.085 31.571 32.600 0.092 0.000 1.339 149 M HN -0.005 nan 8.290 nan 0.000 0.409 150 K N 0.325 120.762 120.400 0.062 0.000 2.152 150 K HA -0.140 4.328 4.320 0.247 0.000 0.206 150 K C 1.733 178.363 176.600 0.050 0.000 1.048 150 K CA 1.128 57.441 56.287 0.043 0.000 0.933 150 K CB -0.472 32.041 32.500 0.022 0.000 0.721 150 K HN 0.139 nan 8.250 nan 0.000 0.447 151 K N 0.892 121.335 120.400 0.072 0.000 2.404 151 K HA 0.072 4.539 4.320 0.247 0.000 0.194 151 K C -0.347 176.294 176.600 0.068 0.000 1.023 151 K CA -0.124 56.207 56.287 0.073 0.000 1.094 151 K CB -0.451 32.111 32.500 0.103 0.000 0.841 151 K HN 0.287 nan 8.250 nan 0.000 0.523 152 N N 0.579 119.321 118.700 0.071 0.000 2.667 152 N HA -0.182 4.706 4.740 0.247 0.000 0.263 152 N C -0.244 175.293 175.510 0.045 0.000 1.038 152 N CA 0.126 53.209 53.050 0.057 0.000 0.749 152 N CB -0.599 37.913 38.487 0.042 0.000 0.892 152 N HN 0.050 nan 8.380 nan 0.000 0.546 153 V N -1.050 118.891 119.914 0.046 0.000 3.237 153 V HA 0.130 4.398 4.120 0.247 0.000 0.305 153 V C 1.169 177.257 176.094 -0.011 0.000 1.096 153 V CA 0.543 62.831 62.300 -0.021 0.000 1.130 153 V CB 1.198 32.952 31.823 -0.115 0.000 1.048 153 V HN 0.248 nan 8.190 nan 0.000 0.484 154 D N 1.435 121.825 120.400 -0.018 0.000 2.162 154 D HA 0.219 5.007 4.640 0.247 0.000 0.203 154 D C 0.170 176.601 176.300 0.218 0.000 0.967 154 D CA 2.109 56.171 54.000 0.104 0.000 0.840 154 D CB 0.031 40.938 40.800 0.177 0.000 0.972 154 D HN 0.745 nan 8.370 nan 0.000 0.482 155 F N -1.905 118.005 119.950 -0.066 0.000 2.773 155 F HA 0.494 5.169 4.527 0.246 0.000 0.314 155 F C -2.087 173.632 175.800 -0.137 0.000 1.160 155 F CA -1.520 56.435 58.000 -0.076 0.000 0.920 155 F CB 0.913 39.883 39.000 -0.051 0.000 1.323 155 F HN -0.384 nan 8.300 nan 0.000 0.457 156 L N 2.311 123.522 121.223 -0.020 0.000 2.330 156 L HA 0.717 5.205 4.340 0.247 0.000 0.271 156 L C -0.822 175.994 176.870 -0.090 0.000 1.013 156 L CA -0.979 53.737 54.840 -0.207 0.000 0.816 156 L CB 2.151 44.130 42.059 -0.134 0.000 1.287 156 L HN 0.603 nan 8.230 nan 0.000 0.435 157 I N 1.566 122.016 120.570 -0.201 0.000 2.512 157 I HA 0.453 4.771 4.170 0.247 0.000 0.287 157 I C -0.442 175.605 176.117 -0.117 0.000 1.069 157 I CA -0.520 60.704 61.300 -0.127 0.000 1.056 157 I CB 2.074 39.984 38.000 -0.149 0.000 1.229 157 I HN 0.625 nan 8.210 nan 0.000 0.429 158 A N 6.612 129.379 122.820 -0.089 0.000 2.252 158 A HA 0.711 5.179 4.320 0.247 0.000 0.309 158 A C -0.229 177.405 177.584 0.083 0.000 1.285 158 A CA -0.270 51.765 52.037 -0.004 0.000 0.900 158 A CB 0.369 19.281 19.000 -0.148 0.000 1.157 158 A HN 0.829 nan 8.150 nan 0.000 0.536 159 E N 1.183 121.471 120.200 0.147 0.000 2.450 159 E HA 0.602 5.100 4.350 0.247 0.000 0.272 159 E C -1.201 175.389 176.600 -0.016 0.000 0.967 159 E CA -1.351 55.047 56.400 -0.002 0.000 0.818 159 E CB 0.523 30.050 29.700 -0.288 0.000 1.401 159 E HN 0.503 nan 8.360 nan 0.000 0.450 160 Y N -0.704 119.507 120.300 -0.148 0.000 2.970 160 Y HA -0.215 4.482 4.550 0.246 0.000 0.164 160 Y C -1.219 174.383 175.900 -0.498 0.000 1.661 160 Y CA 0.079 57.998 58.100 -0.300 0.000 0.895 160 Y CB -1.362 36.921 38.460 -0.296 0.000 1.437 160 Y HN 0.372 nan 8.280 nan 0.000 0.371 161 F N 0.288 120.184 119.950 -0.091 0.000 2.561 161 F HA 0.336 5.011 4.527 0.247 0.000 0.313 161 F C 0.683 176.359 175.800 -0.208 0.000 1.126 161 F CA -0.890 57.037 58.000 -0.122 0.000 0.918 161 F CB 1.713 40.639 39.000 -0.125 0.000 1.199 161 F HN 0.085 nan 8.300 nan 0.000 0.444 162 E N 0.842 121.001 120.200 -0.069 0.000 2.583 162 E HA 0.133 4.631 4.350 0.247 0.000 0.213 162 E C -0.977 175.304 176.600 -0.532 0.000 0.989 162 E CA -0.020 56.193 56.400 -0.312 0.000 0.991 162 E CB 0.533 29.998 29.700 -0.391 0.000 1.040 162 E HN 0.557 nan 8.360 nan 0.000 0.481 163 H N -0.392 118.656 119.070 -0.036 0.000 3.078 163 H HA 0.065 4.770 4.556 0.247 0.000 0.319 163 H C 1.140 176.381 175.328 -0.145 0.000 0.995 163 H CA -0.577 55.399 56.048 -0.121 0.000 1.417 163 H CB 1.281 30.969 29.762 -0.123 0.000 1.598 163 H HN -0.102 nan 8.280 nan 0.000 0.515 164 V N 0.332 120.218 119.914 -0.045 0.000 2.324 164 V HA -0.277 3.991 4.120 0.247 0.000 0.250 164 V C 1.847 177.806 176.094 -0.225 0.000 1.060 164 V CA 1.803 64.019 62.300 -0.141 0.000 1.042 164 V CB -0.282 31.485 31.823 -0.094 0.000 0.650 164 V HN 0.557 nan 8.190 nan 0.000 0.450 165 E N 0.736 120.846 120.200 -0.152 0.000 2.132 165 E HA -0.315 4.183 4.350 0.247 0.000 0.218 165 E C 2.194 178.301 176.600 -0.822 0.000 1.058 165 E CA 2.480 58.671 56.400 -0.350 0.000 0.882 165 E CB -0.542 29.073 29.700 -0.142 0.000 0.774 165 E HN 0.884 nan 8.360 nan 0.000 0.467 166 E N -0.423 119.343 120.200 -0.723 0.000 2.028 166 E HA -0.113 4.385 4.350 0.247 0.000 0.190 166 E C 2.067 178.360 176.600 -0.513 0.000 0.984 166 E CA 0.878 56.818 56.400 -0.766 0.000 0.800 166 E CB -0.188 29.051 29.700 -0.768 0.000 0.758 166 E HN 0.229 nan 8.360 nan 0.000 0.448 167 A N 0.844 123.190 122.820 -0.790 0.000 1.927 167 A HA -0.221 4.247 4.320 0.247 0.000 0.220 167 A C 2.428 179.660 177.584 -0.587 0.000 1.185 167 A CA 1.898 53.202 52.037 -1.222 0.000 0.639 167 A CB -1.020 17.387 19.000 -0.990 0.000 0.820 167 A HN 0.259 nan 8.150 nan 0.000 0.451 168 V N -1.806 117.885 119.914 -0.372 0.000 2.392 168 V HA -0.293 3.975 4.120 0.247 0.000 0.249 168 V C 2.385 178.497 176.094 0.030 0.000 1.059 168 V CA 1.882 64.082 62.300 -0.167 0.000 1.051 168 V CB -1.017 30.728 31.823 -0.130 0.000 0.658 168 V HN 0.777 nan 8.190 nan 0.000 0.455 169 W N 0.160 121.417 121.300 -0.072 0.000 2.358 169 W HA -0.077 4.731 4.660 0.247 0.000 0.303 169 W C 2.723 179.286 176.519 0.073 0.000 1.208 169 W CA 1.240 58.615 57.345 0.049 0.000 1.274 169 W CB -1.495 28.051 29.460 0.143 0.000 1.138 169 W HN 0.291 nan 8.180 nan 0.000 0.515 170 A N 0.335 123.251 122.820 0.160 0.000 1.851 170 A HA -0.193 4.275 4.320 0.247 0.000 0.216 170 A C 2.232 179.703 177.584 -0.188 0.000 1.195 170 A CA 2.820 54.680 52.037 -0.296 0.000 0.622 170 A CB -1.230 17.260 19.000 -0.850 0.000 0.831 170 A HN 0.022 nan 8.150 nan 0.000 0.444 171 V N 0.107 119.908 119.914 -0.189 0.000 2.278 171 V HA -0.362 3.906 4.120 0.247 0.000 0.251 171 V C 2.478 178.548 176.094 -0.042 0.000 1.062 171 V CA 2.599 64.827 62.300 -0.120 0.000 1.038 171 V CB -0.996 30.758 31.823 -0.114 0.000 0.646 171 V HN 0.665 nan 8.190 nan 0.000 0.447 172 E N -0.133 120.077 120.200 0.017 0.000 2.038 172 E HA -0.245 4.253 4.350 0.247 0.000 0.195 172 E C 2.337 178.967 176.600 0.050 0.000 1.000 172 E CA 1.446 57.880 56.400 0.056 0.000 0.803 172 E CB -0.392 29.376 29.700 0.113 0.000 0.750 172 E HN 0.615 nan 8.360 nan 0.000 0.448 173 A N 1.087 123.934 122.820 0.045 0.000 1.902 173 A HA -0.176 4.292 4.320 0.247 0.000 0.217 173 A C 2.103 179.596 177.584 -0.151 0.000 1.181 173 A CA 1.089 53.076 52.037 -0.084 0.000 0.623 173 A CB -0.418 18.528 19.000 -0.089 0.000 0.818 173 A HN 0.131 nan 8.150 nan 0.000 0.443 174 L N -0.752 120.415 121.223 -0.094 0.000 2.156 174 L HA -0.077 4.411 4.340 0.247 0.000 0.208 174 L C 2.296 179.164 176.870 -0.003 0.000 1.095 174 L CA 1.930 56.736 54.840 -0.057 0.000 0.770 174 L CB -1.253 40.762 42.059 -0.073 0.000 0.914 174 L HN 0.352 nan 8.230 nan 0.000 0.439 175 K N 0.173 120.575 120.400 0.004 0.000 2.218 175 K HA -0.155 4.313 4.320 0.247 0.000 0.205 175 K C 1.943 178.571 176.600 0.047 0.000 1.046 175 K CA 1.322 57.623 56.287 0.023 0.000 0.933 175 K CB -0.355 32.159 32.500 0.022 0.000 0.728 175 K HN 0.178 nan 8.250 nan 0.000 0.454 176 T N -0.201 114.396 114.554 0.071 0.000 2.760 176 T HA -0.214 4.284 4.350 0.247 0.000 0.269 176 T C 1.704 176.458 174.700 0.091 0.000 1.047 176 T CA 1.797 63.963 62.100 0.110 0.000 1.139 176 T CB -0.459 68.543 68.868 0.224 0.000 0.855 176 T HN 0.563 nan 8.240 nan 0.000 0.471 177 S N 0.276 116.024 115.700 0.079 0.000 2.453 177 S HA 0.216 4.834 4.470 0.247 0.000 0.231 177 S C 1.976 176.610 174.600 0.057 0.000 1.005 177 S CA 0.941 59.185 58.200 0.074 0.000 0.949 177 S CB -0.508 62.736 63.200 0.074 0.000 0.774 177 S HN 0.786 nan 8.310 nan 0.000 0.510 178 G N 1.040 109.870 108.800 0.049 0.000 2.155 178 G HA2 -0.273 3.835 3.960 0.247 0.000 0.257 178 G HA3 -0.273 3.835 3.960 0.247 0.000 0.257 178 G C -0.051 174.873 174.900 0.041 0.000 0.983 178 G CA 0.563 45.688 45.100 0.040 0.000 0.676 178 G HN 0.630 nan 8.290 nan 0.000 0.528 179 K N 0.399 120.827 120.400 0.047 0.000 2.095 179 K HA 0.500 4.968 4.320 0.247 0.000 0.252 179 K C -2.463 174.172 176.600 0.059 0.000 0.977 179 K CA -2.116 54.206 56.287 0.057 0.000 0.900 179 K CB 1.128 33.667 32.500 0.065 0.000 1.060 179 K HN -0.051 nan 8.250 nan 0.000 0.449 180 P HA 0.047 nan 4.420 nan 0.000 0.267 180 P C -0.781 176.571 177.300 0.087 0.000 1.200 180 P CA 0.381 63.513 63.100 0.054 0.000 0.772 180 P CB 0.425 32.132 31.700 0.011 0.000 0.855 181 I N 1.489 122.084 120.570 0.041 0.000 2.466 181 I HA 0.561 4.879 4.170 0.247 0.000 0.289 181 I C -0.227 175.888 176.117 -0.004 0.000 1.026 181 I CA -0.856 60.461 61.300 0.029 0.000 1.078 181 I CB 2.036 40.028 38.000 -0.014 0.000 1.249 181 I HN 0.280 nan 8.210 nan 0.000 0.429 182 A N 5.042 127.863 122.820 0.002 0.000 2.330 182 A HA 0.923 5.391 4.320 0.247 0.000 0.327 182 A C -0.595 176.922 177.584 -0.111 0.000 1.155 182 A CA -0.545 51.446 52.037 -0.077 0.000 0.803 182 A CB 1.458 20.388 19.000 -0.116 0.000 1.208 182 A HN 0.802 nan 8.150 nan 0.000 0.477 183 A N 2.371 125.110 122.820 -0.135 0.000 2.457 183 A HA 0.691 5.158 4.320 0.247 0.000 0.283 183 A C 0.110 177.610 177.584 -0.140 0.000 1.166 183 A CA -0.047 51.905 52.037 -0.141 0.000 0.740 183 A CB 0.298 19.201 19.000 -0.160 0.000 1.181 183 A HN 1.300 nan 8.150 nan 0.000 0.446 184 T N 0.052 114.523 114.554 -0.138 0.000 2.936 184 T HA 0.846 5.344 4.350 0.247 0.000 0.282 184 T C 0.124 174.773 174.700 -0.085 0.000 1.003 184 T CA -0.731 61.287 62.100 -0.135 0.000 1.005 184 T CB 1.170 69.925 68.868 -0.188 0.000 1.097 184 T HN 0.523 nan 8.240 nan 0.000 0.532 185 M N 0.803 120.353 119.600 -0.083 0.000 2.572 185 M HA 0.375 5.003 4.480 0.247 0.000 0.299 185 M C -0.482 175.756 176.300 -0.102 0.000 1.205 185 M CA -0.988 54.280 55.300 -0.053 0.000 0.876 185 M CB 2.479 35.051 32.600 -0.047 0.000 1.728 185 M HN 0.958 nan 8.290 nan 0.000 0.458 186 C N 1.677 120.867 119.300 -0.183 0.000 2.560 186 C HA 0.732 5.340 4.460 0.247 0.000 0.506 186 C C -0.056 174.763 174.990 -0.285 0.000 1.116 186 C CA -0.858 57.948 59.018 -0.353 0.000 1.425 186 C CB -2.509 24.767 27.740 -0.773 0.000 1.543 186 C HN 0.745 nan 8.230 nan 0.000 0.586 187 I N -1.305 119.280 120.570 0.026 0.000 2.752 187 I HA 0.890 5.208 4.170 0.247 0.000 0.295 187 I C 0.155 176.414 176.117 0.237 0.000 1.219 187 I CA -0.576 60.848 61.300 0.208 0.000 1.030 187 I CB 1.495 39.528 38.000 0.055 0.000 1.259 187 I HN 0.333 nan 8.210 nan 0.000 0.423 188 G N 3.904 112.833 108.800 0.214 0.000 2.945 188 G HA2 0.584 4.692 3.960 0.247 0.000 0.156 188 G HA3 0.584 4.692 3.960 0.247 0.000 0.156 188 G C -2.078 172.682 174.900 -0.233 0.000 1.375 188 G CA -1.178 43.777 45.100 -0.242 0.000 1.039 188 G HN 0.504 nan 8.290 nan 0.000 0.586 189 P HA -0.283 nan 4.420 nan 0.000 0.222 189 P C 1.563 178.793 177.300 -0.117 0.000 0.821 189 P CA 2.222 65.203 63.100 -0.198 0.000 1.062 189 P CB -0.133 31.425 31.700 -0.236 0.000 0.720 190 E N -0.362 119.778 120.200 -0.101 0.000 1.973 190 E HA -0.105 4.393 4.350 0.247 0.000 0.233 190 E C 1.239 177.819 176.600 -0.034 0.000 0.960 190 E CA 1.773 58.143 56.400 -0.049 0.000 0.884 190 E CB -1.141 28.544 29.700 -0.025 0.000 0.817 190 E HN 0.482 nan 8.360 nan 0.000 0.570 191 G N 0.604 109.392 108.800 -0.019 0.000 2.561 191 G HA2 0.235 4.343 3.960 0.247 0.000 0.310 191 G HA3 0.235 4.343 3.960 0.247 0.000 0.310 191 G C -1.457 173.435 174.900 -0.014 0.000 1.292 191 G CA -0.038 45.053 45.100 -0.015 0.000 0.811 191 G HN 0.350 nan 8.290 nan 0.000 0.482 192 D N -0.765 119.619 120.400 -0.028 0.000 2.376 192 D HA 0.221 5.009 4.640 0.247 0.000 0.268 192 D C 1.758 178.008 176.300 -0.085 0.000 1.252 192 D CA -0.564 53.390 54.000 -0.076 0.000 1.041 192 D CB 0.203 40.947 40.800 -0.095 0.000 1.109 192 D HN 0.247 nan 8.370 nan 0.000 0.552 193 L N -1.122 119.975 121.223 -0.209 0.000 2.156 193 L HA -0.113 4.375 4.340 0.247 0.000 0.208 193 L C 2.118 178.971 176.870 -0.028 0.000 1.095 193 L CA 0.885 55.623 54.840 -0.170 0.000 0.770 193 L CB -0.564 41.300 42.059 -0.324 0.000 0.914 193 L HN 0.397 nan 8.230 nan 0.000 0.439 194 H N -0.210 118.913 119.070 0.089 0.000 2.547 194 H HA 0.124 4.828 4.556 0.247 0.000 0.266 194 H C 1.725 177.076 175.328 0.040 0.000 0.988 194 H CA 0.752 56.849 56.048 0.081 0.000 1.147 194 H CB 0.350 30.167 29.762 0.091 0.000 1.365 194 H HN 0.444 nan 8.280 nan 0.000 0.589 195 G N 0.077 108.948 108.800 0.119 0.000 2.195 195 G HA2 -0.281 3.827 3.960 0.247 0.000 0.224 195 G HA3 -0.281 3.827 3.960 0.247 0.000 0.224 195 G C 0.270 175.199 174.900 0.048 0.000 0.990 195 G CA 0.172 45.314 45.100 0.070 0.000 0.639 195 G HN 0.232 nan 8.290 nan 0.000 0.514 196 V N 3.062 123.012 119.914 0.059 0.000 2.493 196 V HA 0.419 4.687 4.120 0.247 0.000 0.292 196 V C 1.435 177.532 176.094 0.006 0.000 1.016 196 V CA 0.399 62.718 62.300 0.031 0.000 1.097 196 V CB 0.809 32.652 31.823 0.035 0.000 0.947 196 V HN 1.040 nan 8.190 nan 0.000 0.479 197 S N 7.397 123.096 115.700 -0.002 0.000 2.584 197 S HA 0.244 4.862 4.470 0.247 0.000 0.270 197 S C -0.897 173.690 174.600 -0.022 0.000 1.346 197 S CA -0.727 57.465 58.200 -0.013 0.000 1.018 197 S CB 0.949 64.141 63.200 -0.014 0.000 0.899 197 S HN 0.634 nan 8.310 nan 0.000 0.542 198 P HA -0.103 nan 4.420 nan 0.000 0.215 198 P C 1.705 178.983 177.300 -0.036 0.000 1.157 198 P CA 2.035 65.114 63.100 -0.035 0.000 0.874 198 P CB -0.769 30.909 31.700 -0.038 0.000 0.790 199 G N 0.519 109.299 108.800 -0.032 0.000 2.491 199 G HA2 -0.277 3.831 3.960 0.247 0.000 0.218 199 G HA3 -0.277 3.831 3.960 0.247 0.000 0.218 199 G C 1.739 176.620 174.900 -0.033 0.000 1.180 199 G CA 0.694 45.774 45.100 -0.033 0.000 0.774 199 G HN 0.216 nan 8.290 nan 0.000 0.562 200 E N -0.068 120.115 120.200 -0.027 0.000 2.070 200 E HA -0.160 4.338 4.350 0.247 0.000 0.197 200 E C 2.727 179.306 176.600 -0.034 0.000 1.004 200 E CA 1.122 57.507 56.400 -0.026 0.000 0.805 200 E CB -0.474 29.216 29.700 -0.017 0.000 0.744 200 E HN 0.411 nan 8.360 nan 0.000 0.451 201 C N 0.514 119.790 119.300 -0.039 0.000 2.359 201 C HA -0.231 4.377 4.460 0.247 0.000 0.277 201 C C 2.853 177.806 174.990 -0.062 0.000 1.192 201 C CA 1.437 60.423 59.018 -0.054 0.000 1.759 201 C CB -1.369 26.337 27.740 -0.057 0.000 2.038 201 C HN 0.583 nan 8.230 nan 0.000 0.448 202 A N 0.107 122.892 122.820 -0.059 0.000 1.915 202 A HA -0.198 4.270 4.320 0.247 0.000 0.220 202 A C 2.230 179.779 177.584 -0.058 0.000 1.198 202 A CA 2.788 54.789 52.037 -0.062 0.000 0.647 202 A CB -1.016 17.950 19.000 -0.056 0.000 0.825 202 A HN 0.422 nan 8.150 nan 0.000 0.456 203 V N -0.170 119.715 119.914 -0.049 0.000 2.214 203 V HA -0.345 3.923 4.120 0.247 0.000 0.245 203 V C 2.571 178.639 176.094 -0.043 0.000 1.047 203 V CA 2.476 64.750 62.300 -0.043 0.000 0.998 203 V CB -0.986 30.817 31.823 -0.034 0.000 0.633 203 V HN 0.591 nan 8.190 nan 0.000 0.446 204 R N -0.359 120.115 120.500 -0.042 0.000 2.119 204 R HA -0.202 4.286 4.340 0.247 0.000 0.246 204 R C 2.277 178.544 176.300 -0.054 0.000 1.146 204 R CA 1.766 57.840 56.100 -0.042 0.000 0.962 204 R CB -0.597 29.675 30.300 -0.045 0.000 0.863 204 R HN 0.444 nan 8.270 nan 0.000 0.442 205 L N 0.371 121.550 121.223 -0.072 0.000 2.056 205 L HA -0.158 4.330 4.340 0.247 0.000 0.207 205 L C 2.624 179.453 176.870 -0.069 0.000 1.078 205 L CA 1.220 56.006 54.840 -0.089 0.000 0.749 205 L CB -0.646 41.348 42.059 -0.109 0.000 0.901 205 L HN 0.198 nan 8.230 nan 0.000 0.433 206 V N -2.550 117.328 119.914 -0.059 0.000 2.358 206 V HA -0.221 4.047 4.120 0.247 0.000 0.246 206 V C 2.325 178.397 176.094 -0.037 0.000 1.047 206 V CA 1.403 63.673 62.300 -0.049 0.000 1.035 206 V CB -0.695 31.097 31.823 -0.052 0.000 0.658 206 V HN 0.358 nan 8.190 nan 0.000 0.452 207 K N 1.260 121.640 120.400 -0.033 0.000 2.152 207 K HA -0.009 4.459 4.320 0.247 0.000 0.206 207 K C 2.194 178.786 176.600 -0.014 0.000 1.048 207 K CA 1.566 57.841 56.287 -0.021 0.000 0.933 207 K CB -0.506 31.984 32.500 -0.017 0.000 0.721 207 K HN 0.629 nan 8.250 nan 0.000 0.447 208 A N 0.116 122.924 122.820 -0.020 0.000 2.235 208 A HA 0.127 4.595 4.320 0.247 0.000 0.208 208 A C 1.340 178.916 177.584 -0.013 0.000 1.172 208 A CA 1.059 53.090 52.037 -0.010 0.000 0.786 208 A CB -0.218 18.770 19.000 -0.020 0.000 0.804 208 A HN 0.453 nan 8.150 nan 0.000 0.479 209 G N -2.579 106.209 108.800 -0.020 0.000 2.192 209 G HA2 0.168 4.276 3.960 0.247 0.000 0.193 209 G HA3 0.168 4.276 3.960 0.247 0.000 0.193 209 G C 0.304 175.190 174.900 -0.024 0.000 0.999 209 G CA -0.014 45.076 45.100 -0.016 0.000 0.659 209 G HN 1.491 nan 8.290 nan 0.000 0.503 210 A N 0.429 123.226 122.820 -0.039 0.000 2.404 210 A HA 0.793 5.261 4.320 0.247 0.000 0.273 210 A C 1.455 179.023 177.584 -0.027 0.000 1.144 210 A CA 1.131 53.142 52.037 -0.044 0.000 0.806 210 A CB 0.783 19.741 19.000 -0.070 0.000 1.080 210 A HN 1.675 nan 8.150 nan 0.000 0.509 211 A N 3.120 125.935 122.820 -0.008 0.000 2.081 211 A HA 0.389 4.857 4.320 0.247 0.000 0.214 211 A C 0.652 178.276 177.584 0.067 0.000 1.158 211 A CA 0.699 52.755 52.037 0.031 0.000 0.724 211 A CB -0.046 18.982 19.000 0.047 0.000 0.826 211 A HN 0.733 nan 8.150 nan 0.000 0.463 212 I N 0.365 120.941 120.570 0.010 0.000 2.466 212 I HA 0.451 4.769 4.170 0.247 0.000 0.289 212 I C -1.236 174.840 176.117 -0.068 0.000 1.026 212 I CA -0.704 60.595 61.300 -0.002 0.000 1.078 212 I CB 2.293 40.248 38.000 -0.075 0.000 1.249 212 I HN -0.146 nan 8.210 nan 0.000 0.429 213 V N 4.216 124.092 119.914 -0.064 0.000 3.040 213 V HA 0.999 5.267 4.120 0.247 0.000 0.312 213 V C 0.224 176.262 176.094 -0.093 0.000 1.115 213 V CA -0.329 61.916 62.300 -0.090 0.000 0.998 213 V CB 1.978 33.755 31.823 -0.077 0.000 1.042 213 V HN 1.012 nan 8.190 nan 0.000 0.433 214 G N 0.761 109.499 108.800 -0.103 0.000 2.364 214 G HA2 0.509 4.617 3.960 0.247 0.000 0.286 214 G HA3 0.509 4.617 3.960 0.247 0.000 0.286 214 G C -1.941 172.906 174.900 -0.089 0.000 1.241 214 G CA 0.233 45.281 45.100 -0.088 0.000 0.887 214 G HN 1.091 nan 8.290 nan 0.000 0.484 215 V N 1.392 121.259 119.914 -0.078 0.000 2.876 215 V HA 0.829 5.097 4.120 0.247 0.000 0.312 215 V C -1.632 174.399 176.094 -0.106 0.000 1.085 215 V CA -0.484 61.772 62.300 -0.073 0.000 0.945 215 V CB 1.922 33.731 31.823 -0.023 0.000 1.017 215 V HN 1.421 nan 8.190 nan 0.000 0.428 216 N N 4.651 123.263 118.700 -0.146 0.000 2.277 216 N HA 0.430 5.318 4.740 0.247 0.000 0.286 216 N C -0.366 175.027 175.510 -0.195 0.000 1.140 216 N CA 0.318 53.239 53.050 -0.216 0.000 0.799 216 N CB 1.159 39.438 38.487 -0.346 0.000 1.596 216 N HN 1.205 nan 8.380 nan 0.000 0.473 217 C N 0.838 120.027 119.300 -0.184 0.000 0.168 217 C HA -0.254 4.354 4.460 0.247 0.000 0.017 217 C C 1.461 176.427 174.990 -0.040 0.000 0.171 217 C CA 2.023 60.967 59.018 -0.123 0.000 0.499 217 C CB -1.915 25.850 27.740 0.041 0.000 3.212 217 C HN 1.249 nan 8.230 nan 0.000 1.118 218 H N -2.144 116.709 119.070 -0.362 0.000 4.843 218 H HA -0.194 4.510 4.556 0.247 0.000 0.075 218 H C 0.032 174.838 175.328 -0.870 0.000 0.584 218 H CA 2.594 58.319 56.048 -0.539 0.000 1.038 218 H CB -1.462 28.047 29.762 -0.422 0.000 0.452 218 H HN 0.659 nan 8.280 nan 0.000 0.765 219 F N 1.560 121.460 119.950 -0.082 0.000 2.577 219 F HA 0.339 5.013 4.527 0.246 0.000 0.318 219 F C 0.344 176.050 175.800 -0.156 0.000 1.065 219 F CA -0.701 57.237 58.000 -0.102 0.000 0.929 219 F CB 1.221 40.201 39.000 -0.034 0.000 1.237 219 F HN 0.103 nan 8.300 nan 0.000 0.468 220 D N 1.721 122.169 120.400 0.080 0.000 2.369 220 D HA 0.082 4.870 4.640 0.247 0.000 0.241 220 D C -2.152 174.093 176.300 -0.092 0.000 1.271 220 D CA -1.594 52.369 54.000 -0.061 0.000 0.942 220 D CB -0.050 40.733 40.800 -0.029 0.000 1.129 220 D HN 0.131 nan 8.370 nan 0.000 0.476 221 P HA -0.267 nan 4.420 nan 0.000 0.214 221 P C 1.684 178.966 177.300 -0.031 0.000 1.172 221 P CA 3.044 65.963 63.100 -0.302 0.000 0.925 221 P CB -0.191 31.280 31.700 -0.382 0.000 0.793 222 S N -1.548 114.175 115.700 0.038 0.000 2.359 222 S HA -0.241 4.376 4.470 0.247 0.000 0.222 222 S C 1.968 176.598 174.600 0.051 0.000 1.038 222 S CA 2.539 60.789 58.200 0.084 0.000 1.051 222 S CB -2.124 61.132 63.200 0.094 0.000 0.944 222 S HN 0.135 nan 8.310 nan 0.000 0.433 223 T N 2.608 117.178 114.554 0.026 0.000 2.570 223 T HA -0.145 4.353 4.350 0.247 0.000 0.266 223 T C 2.175 176.857 174.700 -0.030 0.000 1.071 223 T CA 1.968 64.044 62.100 -0.040 0.000 1.172 223 T CB -1.187 67.634 68.868 -0.079 0.000 0.864 223 T HN 0.541 nan 8.240 nan 0.000 0.421 224 S N 1.330 117.044 115.700 0.024 0.000 2.413 224 S HA -0.093 4.525 4.470 0.247 0.000 0.237 224 S C 1.888 176.520 174.600 0.052 0.000 1.044 224 S CA 1.047 59.273 58.200 0.043 0.000 1.024 224 S CB -0.544 62.676 63.200 0.034 0.000 0.829 224 S HN 0.374 nan 8.310 nan 0.000 0.475 225 L N 0.471 121.743 121.223 0.082 0.000 2.492 225 L HA 0.018 4.506 4.340 0.247 0.000 0.223 225 L C 2.411 179.302 176.870 0.036 0.000 1.132 225 L CA 0.552 55.445 54.840 0.089 0.000 0.850 225 L CB -0.356 41.788 42.059 0.142 0.000 0.966 225 L HN 0.343 nan 8.230 nan 0.000 0.454 226 Q N -0.542 119.263 119.800 0.008 0.000 2.123 226 Q HA -0.125 4.363 4.340 0.247 0.000 0.199 226 Q C 2.128 178.109 176.000 -0.031 0.000 0.966 226 Q CA 1.896 57.688 55.803 -0.017 0.000 0.845 226 Q CB -0.016 28.695 28.738 -0.044 0.000 0.907 226 Q HN 0.397 nan 8.270 nan 0.000 0.439 227 T N 1.245 115.775 114.554 -0.040 0.000 2.737 227 T HA -0.094 4.404 4.350 0.247 0.000 0.265 227 T C 1.777 176.461 174.700 -0.027 0.000 1.038 227 T CA 0.755 62.830 62.100 -0.043 0.000 1.144 227 T CB -0.099 68.742 68.868 -0.046 0.000 0.866 227 T HN 0.135 nan 8.240 nan 0.000 0.434 228 I N 1.730 122.293 120.570 -0.012 0.000 2.145 228 I HA -0.236 4.082 4.170 0.247 0.000 0.244 228 I C 2.482 178.589 176.117 -0.018 0.000 1.075 228 I CA 1.660 62.954 61.300 -0.011 0.000 1.332 228 I CB -0.986 37.020 38.000 0.009 0.000 1.033 228 I HN 0.317 nan 8.210 nan 0.000 0.410 229 K N 1.003 121.395 120.400 -0.013 0.000 2.020 229 K HA -0.213 4.255 4.320 0.247 0.000 0.212 229 K C 2.291 178.876 176.600 -0.025 0.000 1.050 229 K CA 1.520 57.796 56.287 -0.018 0.000 0.929 229 K CB -0.176 32.316 32.500 -0.012 0.000 0.714 229 K HN 0.223 nan 8.250 nan 0.000 0.443 230 L N 0.533 121.740 121.223 -0.027 0.000 1.989 230 L HA -0.260 4.228 4.340 0.247 0.000 0.211 230 L C 2.748 179.599 176.870 -0.033 0.000 1.071 230 L CA 1.700 56.522 54.840 -0.030 0.000 0.749 230 L CB -0.435 41.603 42.059 -0.034 0.000 0.890 230 L HN 0.329 nan 8.230 nan 0.000 0.431 231 M N -0.456 119.123 119.600 -0.035 0.000 2.082 231 M HA -0.306 4.322 4.480 0.247 0.000 0.258 231 M C 2.421 178.696 176.300 -0.042 0.000 1.071 231 M CA 1.915 57.191 55.300 -0.040 0.000 1.103 231 M CB -0.666 31.908 32.600 -0.042 0.000 1.307 231 M HN 0.160 nan 8.290 nan 0.000 0.409 232 K N 0.613 120.989 120.400 -0.041 0.000 2.077 232 K HA -0.269 4.199 4.320 0.247 0.000 0.213 232 K C 1.735 178.308 176.600 -0.044 0.000 1.051 232 K CA 2.231 58.490 56.287 -0.046 0.000 0.929 232 K CB -0.090 32.385 32.500 -0.042 0.000 0.715 232 K HN 0.269 nan 8.250 nan 0.000 0.451 233 E N -0.876 119.302 120.200 -0.037 0.000 2.033 233 E HA -0.171 4.327 4.350 0.247 0.000 0.199 233 E C 1.950 178.529 176.600 -0.035 0.000 1.011 233 E CA 1.690 58.070 56.400 -0.033 0.000 0.815 233 E CB -0.463 29.220 29.700 -0.028 0.000 0.755 233 E HN 0.556 nan 8.360 nan 0.000 0.451 234 G N 0.746 109.526 108.800 -0.034 0.000 2.513 234 G HA2 -0.294 3.814 3.960 0.247 0.000 0.219 234 G HA3 -0.294 3.814 3.960 0.247 0.000 0.219 234 G C 1.507 176.384 174.900 -0.038 0.000 1.160 234 G CA 1.104 46.183 45.100 -0.034 0.000 0.767 234 G HN 0.150 nan 8.290 nan 0.000 0.571 235 L N -0.014 121.182 121.223 -0.045 0.000 2.056 235 L HA -0.042 4.446 4.340 0.247 0.000 0.207 235 L C 2.943 179.783 176.870 -0.051 0.000 1.078 235 L CA 1.285 56.094 54.840 -0.052 0.000 0.749 235 L CB -0.545 41.476 42.059 -0.064 0.000 0.901 235 L HN 0.339 nan 8.230 nan 0.000 0.433 236 E N 0.673 120.843 120.200 -0.049 0.000 2.051 236 E HA -0.159 4.339 4.350 0.247 0.000 0.192 236 E C 1.474 178.051 176.600 -0.038 0.000 0.991 236 E CA 1.140 57.512 56.400 -0.046 0.000 0.799 236 E CB -0.148 29.525 29.700 -0.044 0.000 0.748 236 E HN 0.418 nan 8.360 nan 0.000 0.449 237 A N 0.270 123.070 122.820 -0.033 0.000 2.916 237 A HA 0.423 4.890 4.320 0.247 0.000 0.254 237 A C 0.861 178.428 177.584 -0.027 0.000 1.544 237 A CA 0.681 52.701 52.037 -0.028 0.000 1.224 237 A CB -0.372 18.613 19.000 -0.024 0.000 1.012 237 A HN 0.234 nan 8.150 nan 0.000 0.636 238 A N -0.667 122.135 122.820 -0.030 0.000 2.418 238 A HA 0.387 4.855 4.320 0.247 0.000 0.204 238 A C 1.178 178.743 177.584 -0.032 0.000 1.744 238 A CA 0.362 52.382 52.037 -0.029 0.000 1.159 238 A CB 0.109 19.091 19.000 -0.030 0.000 1.020 238 A HN 0.347 nan 8.150 nan 0.000 0.451 239 R N -1.462 119.017 120.500 -0.036 0.000 4.021 239 R HA -0.182 4.306 4.340 0.247 0.000 0.448 239 R C 0.132 176.404 176.300 -0.047 0.000 0.916 239 R CA 1.283 57.360 56.100 -0.039 0.000 1.618 239 R CB -2.184 28.097 30.300 -0.032 0.000 2.271 239 R HN 0.464 nan 8.270 nan 0.000 0.507 240 L N 1.934 123.128 121.223 -0.047 0.000 2.485 240 L HA 0.141 4.629 4.340 0.247 0.000 0.275 240 L C 0.912 177.738 176.870 -0.073 0.000 1.207 240 L CA 1.029 55.837 54.840 -0.054 0.000 0.855 240 L CB 0.283 42.312 42.059 -0.050 0.000 1.114 240 L HN -0.048 nan 8.230 nan 0.000 0.485 241 K N 1.888 122.235 120.400 -0.089 0.000 2.371 241 K HA 0.853 5.321 4.320 0.247 0.000 0.251 241 K C -1.087 175.417 176.600 -0.160 0.000 0.934 241 K CA -0.417 55.791 56.287 -0.131 0.000 0.798 241 K CB 2.490 34.906 32.500 -0.141 0.000 1.204 241 K HN 0.766 nan 8.250 nan 0.000 0.427 242 A N 2.527 125.215 122.820 -0.220 0.000 2.536 242 A HA 0.574 5.042 4.320 0.247 0.000 0.293 242 A C -1.986 175.404 177.584 -0.324 0.000 1.119 242 A CA -0.700 51.203 52.037 -0.223 0.000 0.654 242 A CB 0.568 19.507 19.000 -0.102 0.000 1.291 242 A HN 0.529 nan 8.150 nan 0.000 0.439 243 Y N 0.232 120.495 120.300 -0.063 0.000 2.323 243 Y HA 0.555 5.253 4.550 0.246 0.000 0.331 243 Y C 0.297 176.157 175.900 -0.067 0.000 1.092 243 Y CA -0.159 57.905 58.100 -0.060 0.000 1.150 243 Y CB 1.324 39.752 38.460 -0.052 0.000 1.200 243 Y HN 0.501 nan 8.280 nan 0.000 0.472 244 L N 4.984 126.262 121.223 0.091 0.000 2.326 244 L HA 0.463 4.950 4.340 0.247 0.000 0.278 244 L C -0.195 176.696 176.870 0.036 0.000 1.092 244 L CA -0.240 54.615 54.840 0.025 0.000 0.810 244 L CB 1.003 43.061 42.059 -0.002 0.000 1.153 244 L HN 0.619 nan 8.230 nan 0.000 0.439 245 M N 3.520 123.104 119.600 -0.026 0.000 2.457 245 M HA 0.547 5.175 4.480 0.247 0.000 0.300 245 M C -1.163 175.108 176.300 -0.048 0.000 1.141 245 M CA -0.252 55.011 55.300 -0.062 0.000 0.901 245 M CB 2.270 34.694 32.600 -0.294 0.000 1.687 245 M HN 0.646 nan 8.290 nan 0.000 0.449 246 S N 3.860 119.569 115.700 0.015 0.000 2.548 246 S HA 0.577 5.195 4.470 0.247 0.000 0.276 246 S C -1.438 173.179 174.600 0.028 0.000 1.129 246 S CA -0.711 57.511 58.200 0.037 0.000 0.931 246 S CB 1.965 65.255 63.200 0.149 0.000 1.068 246 S HN 0.827 nan 8.310 nan 0.000 0.480 247 Q N 2.136 121.883 119.800 -0.088 0.000 3.605 247 Q HA 0.336 4.824 4.340 0.247 0.000 0.222 247 Q C -2.814 173.022 176.000 -0.273 0.000 0.915 247 Q CA -1.373 54.294 55.803 -0.227 0.000 0.731 247 Q CB 2.330 30.915 28.738 -0.255 0.000 1.423 247 Q HN 0.572 nan 8.270 nan 0.000 0.446 248 P HA 0.210 nan 4.420 nan 0.000 0.282 248 P C -0.138 177.055 177.300 -0.179 0.000 1.287 248 P CA -0.492 62.477 63.100 -0.219 0.000 0.792 248 P CB 1.358 32.899 31.700 -0.264 0.000 1.163 249 L N -0.303 120.805 121.223 -0.192 0.000 2.453 249 L HA 0.296 4.784 4.340 0.247 0.000 0.261 249 L C 1.559 178.303 176.870 -0.210 0.000 1.179 249 L CA -0.408 54.303 54.840 -0.216 0.000 0.813 249 L CB 0.112 41.954 42.059 -0.362 0.000 1.110 249 L HN 0.403 nan 8.230 nan 0.000 0.466 250 A N 1.488 124.044 122.820 -0.439 0.000 2.460 250 A HA 0.262 4.730 4.320 0.247 0.000 0.258 250 A C -0.447 176.659 177.584 -0.797 0.000 1.300 250 A CA -0.054 51.480 52.037 -0.839 0.000 0.913 250 A CB -0.260 17.973 19.000 -1.279 0.000 1.031 250 A HN 0.519 nan 8.150 nan 0.000 0.512 251 Y N 0.375 120.510 120.300 -0.275 0.000 2.331 251 Y HA 0.356 5.053 4.550 0.246 0.000 0.338 251 Y C 0.394 176.198 175.900 -0.160 0.000 0.992 251 Y CA -1.276 56.738 58.100 -0.143 0.000 1.121 251 Y CB 0.628 39.095 38.460 0.012 0.000 1.184 251 Y HN 0.267 nan 8.280 nan 0.000 0.469 252 H N 2.503 121.664 119.070 0.151 0.000 2.955 252 H HA 0.120 4.824 4.556 0.246 0.000 0.290 252 H C 0.251 175.661 175.328 0.138 0.000 1.047 252 H CA 0.481 56.592 56.048 0.106 0.000 1.484 252 H CB 0.642 30.460 29.762 0.093 0.000 1.501 252 H HN 0.684 nan 8.280 nan 0.000 0.521 253 T N 1.068 115.753 114.554 0.217 0.000 3.532 253 T HA 0.148 4.646 4.350 0.247 0.000 0.241 253 T C -1.799 173.019 174.700 0.196 0.000 1.238 253 T CA -1.383 60.837 62.100 0.200 0.000 1.405 253 T CB 0.873 69.845 68.868 0.174 0.000 0.971 253 T HN 0.348 nan 8.240 nan 0.000 0.640 254 P HA -0.023 nan 4.420 nan 0.000 0.226 254 P C 0.477 177.849 177.300 0.119 0.000 1.153 254 P CA 0.905 64.085 63.100 0.133 0.000 0.777 254 P CB 0.141 31.907 31.700 0.110 0.000 0.794 255 D N -1.511 118.965 120.400 0.126 0.000 2.328 255 D HA -0.014 4.774 4.640 0.247 0.000 0.221 255 D C 0.190 176.567 176.300 0.129 0.000 1.072 255 D CA -0.594 53.473 54.000 0.111 0.000 0.850 255 D CB -1.559 39.299 40.800 0.097 0.000 0.922 255 D HN -0.015 nan 8.370 nan 0.000 0.516 256 C N 1.424 120.829 119.300 0.176 0.000 2.648 256 C HA 0.431 5.039 4.460 0.247 0.000 0.406 256 C C 2.004 177.127 174.990 0.222 0.000 1.406 256 C CA 0.313 59.463 59.018 0.220 0.000 1.610 256 C CB -0.678 27.288 27.740 0.377 0.000 2.451 256 C HN 0.544 nan 8.230 nan 0.000 0.608 257 G N 4.703 113.600 108.800 0.161 0.000 2.437 257 G HA2 0.154 4.262 3.960 0.247 0.000 0.212 257 G HA3 0.154 4.262 3.960 0.247 0.000 0.212 257 G C 0.464 175.467 174.900 0.172 0.000 1.174 257 G CA 0.896 46.078 45.100 0.136 0.000 0.811 257 G HN 0.760 nan 8.290 nan 0.000 0.537 258 K N -2.545 117.956 120.400 0.168 0.000 2.644 258 K HA 0.209 4.677 4.320 0.247 0.000 0.284 258 K C 0.043 176.691 176.600 0.080 0.000 1.023 258 K CA -0.265 56.134 56.287 0.187 0.000 0.809 258 K CB 0.031 32.604 32.500 0.121 0.000 1.504 258 K HN -0.042 nan 8.250 nan 0.000 0.365 259 Q N -0.529 119.316 119.800 0.076 0.000 2.053 259 Q HA -0.284 4.204 4.340 0.247 0.000 0.165 259 Q C 0.508 176.339 176.000 -0.282 0.000 0.626 259 Q CA 2.647 58.443 55.803 -0.013 0.000 1.516 259 Q CB -1.327 27.382 28.738 -0.049 0.000 1.713 259 Q HN 1.312 nan 8.270 nan 0.000 0.786 260 G N -1.145 107.381 108.800 -0.457 0.000 2.541 260 G HA2 -0.189 3.919 3.960 0.247 0.000 0.686 260 G HA3 -0.189 3.919 3.960 0.247 0.000 0.686 260 G C 0.095 174.742 174.900 -0.421 0.000 1.286 260 G CA -0.180 44.379 45.100 -0.901 0.000 0.894 260 G HN 0.441 nan 8.290 nan 0.000 0.575 261 F N -0.798 118.773 119.950 -0.632 0.000 2.664 261 F HA 0.255 4.929 4.527 0.246 0.000 0.297 261 F C 2.107 177.650 175.800 -0.428 0.000 1.164 261 F CA 0.623 58.405 58.000 -0.362 0.000 1.472 261 F CB -0.239 38.638 39.000 -0.206 0.000 1.108 261 F HN 0.265 nan 8.300 nan 0.000 0.596 262 I N 1.355 121.454 120.570 -0.785 0.000 2.493 262 I HA -0.231 4.087 4.170 0.247 0.000 0.254 262 I C 1.263 177.085 176.117 -0.493 0.000 1.160 262 I CA 1.248 61.832 61.300 -1.193 0.000 1.445 262 I CB -0.399 36.974 38.000 -1.045 0.000 1.086 262 I HN 0.089 nan 8.210 nan 0.000 0.433 263 D N 0.350 120.586 120.400 -0.274 0.000 2.347 263 D HA 0.098 4.886 4.640 0.247 0.000 0.213 263 D C 0.644 176.925 176.300 -0.032 0.000 0.985 263 D CA 0.401 54.342 54.000 -0.098 0.000 0.879 263 D CB 0.035 40.805 40.800 -0.049 0.000 0.919 263 D HN 0.175 nan 8.370 nan 0.000 0.526 264 L N 1.102 122.300 121.223 -0.041 0.000 2.453 264 L HA 0.094 4.582 4.340 0.247 0.000 0.272 264 L C -1.141 175.759 176.870 0.050 0.000 1.182 264 L CA -1.334 53.523 54.840 0.027 0.000 0.858 264 L CB 0.753 42.846 42.059 0.057 0.000 1.120 264 L HN -0.165 nan 8.230 nan 0.000 0.474 265 P HA -0.194 nan 4.420 nan 0.000 0.216 265 P C 0.701 178.036 177.300 0.058 0.000 1.150 265 P CA 1.219 64.351 63.100 0.053 0.000 0.843 265 P CB 0.267 31.994 31.700 0.044 0.000 0.787 266 E N -2.180 118.053 120.200 0.054 0.000 2.482 266 E HA 0.005 4.503 4.350 0.247 0.000 0.196 266 E C 0.361 176.951 176.600 -0.017 0.000 1.047 266 E CA -0.077 56.343 56.400 0.032 0.000 0.869 266 E CB -0.631 29.089 29.700 0.033 0.000 0.836 266 E HN 0.248 nan 8.360 nan 0.000 0.520 267 F N 2.501 122.353 119.950 -0.164 0.000 2.504 267 F HA 0.184 4.859 4.527 0.247 0.000 0.369 267 F C -1.663 174.007 175.800 -0.215 0.000 1.082 267 F CA -1.937 55.888 58.000 -0.292 0.000 1.216 267 F CB 1.115 39.853 39.000 -0.437 0.000 1.108 267 F HN -0.083 nan 8.300 nan 0.000 0.554 268 P HA 0.161 nan 4.420 nan 0.000 0.302 268 P C 0.176 176.945 177.300 -0.885 0.000 1.455 268 P CA 0.286 62.531 63.100 -1.425 0.000 1.200 268 P CB 0.012 30.488 31.700 -2.040 0.000 1.586 269 F N 0.026 119.789 119.950 -0.312 0.000 2.727 269 F HA 0.428 5.102 4.527 0.245 0.000 0.302 269 F C 1.684 177.410 175.800 -0.124 0.000 1.097 269 F CA 0.124 58.002 58.000 -0.202 0.000 1.330 269 F CB 0.490 39.390 39.000 -0.167 0.000 1.084 269 F HN -0.014 nan 8.300 nan 0.000 0.578 270 G N -0.154 108.659 108.800 0.022 0.000 4.552 270 G HA2 0.288 4.395 3.960 0.247 0.000 0.281 270 G HA3 0.288 4.395 3.960 0.247 0.000 0.281 270 G C 0.701 175.613 174.900 0.020 0.000 1.037 270 G CA -0.130 44.993 45.100 0.038 0.000 0.806 270 G HN 0.250 nan 8.290 nan 0.000 0.495 271 L N -0.429 120.776 121.223 -0.031 0.000 2.509 271 L HA 0.175 4.663 4.340 0.247 0.000 0.222 271 L C 2.343 179.292 176.870 0.133 0.000 1.123 271 L CA 0.029 54.837 54.840 -0.054 0.000 0.856 271 L CB 0.043 41.855 42.059 -0.412 0.000 0.985 271 L HN 0.051 nan 8.230 nan 0.000 0.456 272 E N 1.112 121.405 120.200 0.154 0.000 2.170 272 E HA -0.262 4.236 4.350 0.247 0.000 0.229 272 E C -0.478 176.256 176.600 0.223 0.000 1.074 272 E CA 2.429 58.950 56.400 0.203 0.000 0.930 272 E CB -1.582 28.197 29.700 0.132 0.000 0.806 272 E HN 0.392 nan 8.360 nan 0.000 0.478 273 P HA -0.163 nan 4.420 nan 0.000 0.218 273 P C 0.547 177.980 177.300 0.222 0.000 1.148 273 P CA 1.539 64.742 63.100 0.172 0.000 0.822 273 P CB -0.004 31.776 31.700 0.132 0.000 0.784 274 R N -0.407 120.264 120.500 0.285 0.000 2.307 274 R HA 0.114 4.602 4.340 0.247 0.000 0.199 274 R C 0.672 177.208 176.300 0.394 0.000 1.000 274 R CA -0.116 56.204 56.100 0.366 0.000 1.023 274 R CB -0.526 30.001 30.300 0.380 0.000 0.908 274 R HN 0.059 nan 8.270 nan 0.000 0.473 275 V N 2.234 122.357 119.914 0.349 0.000 2.644 275 V HA -0.024 4.244 4.120 0.247 0.000 0.305 275 V C 0.890 177.005 176.094 0.034 0.000 1.053 275 V CA -0.187 62.167 62.300 0.089 0.000 1.186 275 V CB 0.451 32.356 31.823 0.137 0.000 0.895 275 V HN 0.297 nan 8.190 nan 0.000 0.490 276 A N 4.754 127.422 122.820 -0.253 0.000 2.366 276 A HA 0.600 5.068 4.320 0.247 0.000 0.249 276 A C 0.680 178.228 177.584 -0.062 0.000 1.084 276 A CA 0.205 52.114 52.037 -0.214 0.000 0.794 276 A CB 0.285 18.947 19.000 -0.563 0.000 1.034 276 A HN 1.048 nan 8.150 nan 0.000 0.491 277 T N -1.593 112.980 114.554 0.031 0.000 2.897 277 T HA 0.409 4.907 4.350 0.247 0.000 0.278 277 T C 1.293 175.911 174.700 -0.137 0.000 0.981 277 T CA -0.099 62.007 62.100 0.011 0.000 0.973 277 T CB 0.900 69.788 68.868 0.033 0.000 1.092 277 T HN 0.780 nan 8.240 nan 0.000 0.543 278 R N -0.268 120.009 120.500 -0.372 0.000 2.096 278 R HA -0.099 4.389 4.340 0.247 0.000 0.235 278 R C 1.768 177.818 176.300 -0.417 0.000 1.127 278 R CA 1.565 57.354 56.100 -0.518 0.000 0.968 278 R CB -0.877 28.908 30.300 -0.857 0.000 0.861 278 R HN 0.816 nan 8.270 nan 0.000 0.440 279 W N 1.803 123.072 121.300 -0.051 0.000 2.374 279 W HA -0.083 4.719 4.660 0.237 0.000 0.288 279 W C 1.740 178.332 176.519 0.123 0.000 1.218 279 W CA 0.085 57.428 57.345 -0.003 0.000 1.245 279 W CB -0.185 29.377 29.460 0.170 0.000 1.126 279 W HN 0.096 nan 8.180 nan 0.000 0.545 280 D N 0.642 121.202 120.400 0.267 0.000 2.097 280 D HA -0.169 4.619 4.640 0.247 0.000 0.195 280 D C 2.149 178.550 176.300 0.169 0.000 0.989 280 D CA 1.295 55.430 54.000 0.225 0.000 0.827 280 D CB -0.428 40.467 40.800 0.159 0.000 0.966 280 D HN 0.022 nan 8.370 nan 0.000 0.456 281 I N 1.257 121.862 120.570 0.058 0.000 2.226 281 I HA -0.203 4.115 4.170 0.247 0.000 0.245 281 I C 2.333 178.588 176.117 0.229 0.000 1.100 281 I CA 1.071 62.443 61.300 0.119 0.000 1.374 281 I CB -1.110 36.864 38.000 -0.042 0.000 1.057 281 I HN 0.127 nan 8.210 nan 0.000 0.413 282 Q N 0.653 120.560 119.800 0.179 0.000 2.061 282 Q HA -0.265 4.223 4.340 0.247 0.000 0.204 282 Q C 2.260 178.411 176.000 0.252 0.000 0.984 282 Q CA 1.765 57.693 55.803 0.209 0.000 0.846 282 Q CB -0.252 28.640 28.738 0.255 0.000 0.902 282 Q HN 0.481 nan 8.270 nan 0.000 0.421 283 K N 0.419 121.004 120.400 0.309 0.000 2.020 283 K HA -0.261 4.207 4.320 0.247 0.000 0.212 283 K C 2.162 178.901 176.600 0.232 0.000 1.050 283 K CA 1.696 58.149 56.287 0.277 0.000 0.929 283 K CB -0.405 32.268 32.500 0.287 0.000 0.714 283 K HN 0.195 nan 8.250 nan 0.000 0.443 284 Y N 0.768 121.148 120.300 0.133 0.000 2.097 284 Y HA -0.205 4.492 4.550 0.246 0.000 0.282 284 Y C 2.003 177.971 175.900 0.114 0.000 1.152 284 Y CA 1.700 59.864 58.100 0.108 0.000 1.136 284 Y CB -0.896 37.616 38.460 0.086 0.000 0.975 284 Y HN 0.159 nan 8.280 nan 0.000 0.498 285 A N 0.747 123.378 122.820 -0.315 0.000 1.948 285 A HA -0.267 4.201 4.320 0.247 0.000 0.220 285 A C 2.280 179.772 177.584 -0.153 0.000 1.177 285 A CA 2.212 54.023 52.037 -0.378 0.000 0.636 285 A CB -0.842 18.098 19.000 -0.100 0.000 0.815 285 A HN 0.511 nan 8.150 nan 0.000 0.449 286 R N 0.230 120.720 120.500 -0.018 0.000 2.066 286 R HA -0.080 4.408 4.340 0.247 0.000 0.232 286 R C 1.908 178.246 176.300 0.065 0.000 1.131 286 R CA 2.140 58.267 56.100 0.045 0.000 0.955 286 R CB -0.747 29.606 30.300 0.089 0.000 0.851 286 R HN 0.683 nan 8.270 nan 0.000 0.432 287 E N -0.251 119.976 120.200 0.045 0.000 2.051 287 E HA -0.160 4.338 4.350 0.247 0.000 0.192 287 E C 1.941 178.553 176.600 0.020 0.000 0.991 287 E CA 1.310 57.743 56.400 0.055 0.000 0.799 287 E CB -0.255 29.498 29.700 0.089 0.000 0.748 287 E HN 0.453 nan 8.360 nan 0.000 0.449 288 A N 1.062 123.834 122.820 -0.079 0.000 1.859 288 A HA -0.272 4.196 4.320 0.247 0.000 0.217 288 A C 2.091 179.664 177.584 -0.019 0.000 1.198 288 A CA 1.874 53.850 52.037 -0.101 0.000 0.629 288 A CB -1.150 17.649 19.000 -0.335 0.000 0.830 288 A HN 0.443 nan 8.150 nan 0.000 0.446 289 Y N 1.182 121.417 120.300 -0.109 0.000 2.114 289 Y HA -0.291 4.407 4.550 0.247 0.000 0.282 289 Y C 2.224 178.107 175.900 -0.029 0.000 1.165 289 Y CA 2.358 60.423 58.100 -0.058 0.000 1.148 289 Y CB -0.617 37.810 38.460 -0.055 0.000 0.972 289 Y HN 0.480 nan 8.280 nan 0.000 0.504 290 N N -0.230 118.576 118.700 0.178 0.000 2.272 290 N HA -0.193 4.695 4.740 0.247 0.000 0.185 290 N C 1.530 177.029 175.510 -0.018 0.000 1.014 290 N CA 0.943 54.049 53.050 0.092 0.000 0.870 290 N CB -0.255 38.299 38.487 0.112 0.000 0.975 290 N HN 0.320 nan 8.380 nan 0.000 0.433 291 L N -0.297 120.911 121.223 -0.025 0.000 2.478 291 L HA 0.166 4.654 4.340 0.247 0.000 0.223 291 L C 1.194 178.018 176.870 -0.077 0.000 1.140 291 L CA 1.071 55.889 54.840 -0.036 0.000 0.842 291 L CB -0.053 41.999 42.059 -0.012 0.000 0.953 291 L HN 0.247 nan 8.230 nan 0.000 0.452 292 G N -1.733 106.981 108.800 -0.142 0.000 2.231 292 G HA2 -0.208 3.900 3.960 0.247 0.000 0.206 292 G HA3 -0.208 3.900 3.960 0.247 0.000 0.206 292 G C 0.222 175.042 174.900 -0.133 0.000 0.996 292 G CA -0.041 44.958 45.100 -0.168 0.000 0.645 292 G HN 0.183 nan 8.290 nan 0.000 0.498 293 V N 1.793 121.654 119.914 -0.089 0.000 2.694 293 V HA 0.316 4.584 4.120 0.247 0.000 0.306 293 V C 1.470 177.549 176.094 -0.025 0.000 1.054 293 V CA 0.529 62.812 62.300 -0.027 0.000 1.161 293 V CB 1.276 33.096 31.823 -0.006 0.000 0.916 293 V HN 0.340 nan 8.190 nan 0.000 0.490 294 R N 2.756 123.284 120.500 0.048 0.000 2.509 294 R HA 0.178 4.665 4.340 0.247 0.000 0.297 294 R C -0.375 175.973 176.300 0.079 0.000 0.951 294 R CA 0.074 56.206 56.100 0.053 0.000 1.103 294 R CB 0.422 30.763 30.300 0.069 0.000 1.283 294 R HN 0.791 nan 8.270 nan 0.000 0.534 295 Y N 0.974 121.252 120.300 -0.037 0.000 2.686 295 Y HA 0.481 5.179 4.550 0.246 0.000 0.331 295 Y C -0.810 175.066 175.900 -0.040 0.000 0.996 295 Y CA -0.708 57.358 58.100 -0.056 0.000 1.293 295 Y CB 0.451 38.863 38.460 -0.079 0.000 1.092 295 Y HN -0.167 nan 8.280 nan 0.000 0.524 296 I N 5.758 126.405 120.570 0.127 0.000 2.328 296 I HA 0.571 4.889 4.170 0.247 0.000 0.287 296 I C 0.473 176.628 176.117 0.064 0.000 1.012 296 I CA -0.165 61.195 61.300 0.101 0.000 1.195 296 I CB 1.111 39.112 38.000 0.002 0.000 1.350 296 I HN 0.697 nan 8.210 nan 0.000 0.464 297 G N 3.691 112.531 108.800 0.067 0.000 3.183 297 G HA2 0.868 4.976 3.960 0.247 0.000 0.247 297 G HA3 0.868 4.976 3.960 0.247 0.000 0.247 297 G C -0.916 173.690 174.900 -0.489 0.000 1.211 297 G CA -0.712 44.314 45.100 -0.123 0.000 0.835 297 G HN 0.720 nan 8.290 nan 0.000 0.604 298 G N -2.227 106.034 108.800 -0.898 0.000 2.704 298 G HA2 0.515 4.623 3.960 0.247 0.000 0.293 298 G HA3 0.515 4.623 3.960 0.247 0.000 0.293 298 G C -1.087 173.272 174.900 -0.902 0.000 1.421 298 G CA 0.107 44.110 45.100 -1.828 0.000 0.870 298 G HN 0.846 nan 8.290 nan 0.000 0.492 299 C N -0.767 118.188 119.300 -0.576 0.000 3.036 299 C HA 0.654 5.262 4.460 0.247 0.000 0.227 299 C C 1.263 176.209 174.990 -0.073 0.000 2.998 299 C CA -0.351 58.514 59.018 -0.254 0.000 1.926 299 C CB 0.563 28.163 27.740 -0.234 0.000 3.074 299 C HN 0.899 nan 8.230 nan 0.000 0.408 300 C N 2.097 121.326 119.300 -0.119 0.000 2.502 300 C HA 0.423 5.031 4.460 0.247 0.000 0.404 300 C C 1.576 176.572 174.990 0.010 0.000 1.409 300 C CA 1.715 60.617 59.018 -0.193 0.000 1.648 300 C CB -0.972 26.441 27.740 -0.545 0.000 2.571 300 C HN 1.265 nan 8.230 nan 0.000 0.601 301 G N 2.268 111.169 108.800 0.170 0.000 2.284 301 G HA2 -0.235 3.872 3.960 0.247 0.000 0.230 301 G HA3 -0.235 3.872 3.960 0.247 0.000 0.230 301 G C 0.075 174.942 174.900 -0.055 0.000 1.021 301 G CA -0.261 44.763 45.100 -0.127 0.000 0.619 301 G HN 0.567 nan 8.290 nan 0.000 0.510 302 F N 3.132 123.027 119.950 -0.093 0.000 2.502 302 F HA 0.485 5.162 4.527 0.249 0.000 0.371 302 F C 1.018 177.007 175.800 0.314 0.000 1.083 302 F CA 0.009 58.056 58.000 0.078 0.000 1.174 302 F CB 0.682 39.666 39.000 -0.027 0.000 1.096 302 F HN 0.025 nan 8.300 nan 0.000 0.545 303 E N 5.508 125.968 120.200 0.433 0.000 2.267 303 E HA 0.254 4.752 4.350 0.247 0.000 0.258 303 E C -1.582 175.073 176.600 0.092 0.000 1.074 303 E CA -1.881 54.605 56.400 0.142 0.000 0.915 303 E CB 0.485 30.161 29.700 -0.040 0.000 1.186 303 E HN 0.186 nan 8.360 nan 0.000 0.439 304 P HA -0.182 nan 4.420 nan 0.000 0.215 304 P C 1.398 178.684 177.300 -0.024 0.000 1.157 304 P CA 1.739 64.799 63.100 -0.066 0.000 0.874 304 P CB -0.223 31.328 31.700 -0.248 0.000 0.790 305 Y N -2.236 117.896 120.300 -0.280 0.000 2.403 305 Y HA -0.174 4.527 4.550 0.252 0.000 0.291 305 Y C 2.039 177.763 175.900 -0.294 0.000 1.143 305 Y CA 1.171 59.060 58.100 -0.352 0.000 1.257 305 Y CB -1.779 36.391 38.460 -0.483 0.000 0.984 305 Y HN 0.159 nan 8.280 nan 0.000 0.550 306 H N 0.125 118.794 119.070 -0.669 0.000 2.363 306 H HA -0.092 4.612 4.556 0.246 0.000 0.301 306 H C 1.983 177.254 175.328 -0.094 0.000 1.074 306 H CA 1.222 56.920 56.048 -0.584 0.000 1.354 306 H CB 0.135 29.402 29.762 -0.823 0.000 1.397 306 H HN 0.262 nan 8.280 nan 0.000 0.516 307 I N 0.916 121.616 120.570 0.218 0.000 2.226 307 I HA -0.249 4.068 4.170 0.247 0.000 0.245 307 I C 2.488 178.672 176.117 0.111 0.000 1.100 307 I CA 1.237 62.681 61.300 0.239 0.000 1.374 307 I CB -0.860 37.317 38.000 0.295 0.000 1.057 307 I HN 0.310 nan 8.210 nan 0.000 0.413 308 R N 1.254 121.781 120.500 0.044 0.000 2.200 308 R HA -0.154 4.334 4.340 0.247 0.000 0.234 308 R C 2.124 178.411 176.300 -0.023 0.000 1.127 308 R CA 1.466 57.564 56.100 -0.004 0.000 0.989 308 R CB 0.007 30.267 30.300 -0.067 0.000 0.869 308 R HN 0.338 nan 8.270 nan 0.000 0.459 309 A N 1.027 123.822 122.820 -0.041 0.000 1.897 309 A HA -0.050 4.418 4.320 0.247 0.000 0.215 309 A C 2.134 179.730 177.584 0.020 0.000 1.181 309 A CA 0.868 52.878 52.037 -0.045 0.000 0.620 309 A CB -0.287 18.655 19.000 -0.097 0.000 0.821 309 A HN 0.297 nan 8.150 nan 0.000 0.443 310 I N -0.050 120.558 120.570 0.064 0.000 2.142 310 I HA -0.295 4.023 4.170 0.247 0.000 0.240 310 I C 2.987 179.101 176.117 -0.005 0.000 1.078 310 I CA 1.248 62.583 61.300 0.058 0.000 1.343 310 I CB -0.469 37.590 38.000 0.098 0.000 1.046 310 I HN 0.344 nan 8.210 nan 0.000 0.405 311 A N 0.404 123.215 122.820 -0.016 0.000 1.933 311 A HA -0.216 4.252 4.320 0.247 0.000 0.218 311 A C 2.206 179.732 177.584 -0.098 0.000 1.175 311 A CA 1.702 53.691 52.037 -0.079 0.000 0.628 311 A CB -0.564 18.401 19.000 -0.058 0.000 0.814 311 A HN 0.486 nan 8.150 nan 0.000 0.444 312 E N -0.926 119.254 120.200 -0.033 0.000 2.107 312 E HA -0.181 4.317 4.350 0.247 0.000 0.191 312 E C 2.022 178.629 176.600 0.011 0.000 0.982 312 E CA 1.089 57.487 56.400 -0.005 0.000 0.809 312 E CB -0.092 29.638 29.700 0.049 0.000 0.756 312 E HN 0.676 nan 8.360 nan 0.000 0.459 313 E N 1.136 121.351 120.200 0.025 0.000 2.153 313 E HA -0.124 4.374 4.350 0.247 0.000 0.194 313 E C 1.509 178.084 176.600 -0.043 0.000 0.988 313 E CA 0.966 57.401 56.400 0.059 0.000 0.811 313 E CB 0.022 29.771 29.700 0.082 0.000 0.746 313 E HN 0.204 nan 8.360 nan 0.000 0.466 314 L N -0.521 120.631 121.223 -0.120 0.000 2.667 314 L HA 0.399 4.887 4.340 0.247 0.000 0.232 314 L C 1.958 178.686 176.870 -0.237 0.000 1.138 314 L CA 0.261 54.959 54.840 -0.236 0.000 0.921 314 L CB -0.090 41.817 42.059 -0.253 0.000 1.180 314 L HN 0.118 nan 8.230 nan 0.000 0.487 315 A N 1.601 124.308 122.820 -0.190 0.000 1.873 315 A HA -0.133 4.335 4.320 0.247 0.000 0.218 315 A C -0.073 177.416 177.584 -0.159 0.000 1.193 315 A CA 1.726 53.630 52.037 -0.221 0.000 0.629 315 A CB -1.594 17.327 19.000 -0.132 0.000 0.826 315 A HN 0.253 nan 8.150 nan 0.000 0.447 316 P HA -0.180 nan 4.420 nan 0.000 0.216 316 P C 1.028 178.279 177.300 -0.082 0.000 1.157 316 P CA 1.793 64.852 63.100 -0.068 0.000 0.880 316 P CB -0.056 31.610 31.700 -0.056 0.000 0.791 317 E N -0.994 119.118 120.200 -0.147 0.000 2.072 317 E HA -0.101 4.396 4.350 0.247 0.000 0.191 317 E C 2.037 178.599 176.600 -0.064 0.000 0.985 317 E CA 1.080 57.401 56.400 -0.132 0.000 0.801 317 E CB -0.499 29.012 29.700 -0.315 0.000 0.750 317 E HN 0.236 nan 8.360 nan 0.000 0.452 318 R N -1.140 119.285 120.500 -0.124 0.000 2.193 318 R HA 0.140 4.628 4.340 0.247 0.000 0.213 318 R C 1.240 177.588 176.300 0.079 0.000 1.055 318 R CA 0.752 56.805 56.100 -0.079 0.000 0.995 318 R CB 0.178 30.256 30.300 -0.369 0.000 0.893 318 R HN 0.300 nan 8.270 nan 0.000 0.459 319 G N 0.713 109.527 108.800 0.023 0.000 2.175 319 G HA2 -0.273 3.835 3.960 0.247 0.000 0.244 319 G HA3 -0.273 3.835 3.960 0.247 0.000 0.244 319 G C 0.006 175.064 174.900 0.262 0.000 0.982 319 G CA 0.341 45.531 45.100 0.149 0.000 0.641 319 G HN 0.378 nan 8.290 nan 0.000 0.527 320 F N -1.866 118.088 119.950 0.006 0.000 2.711 320 F HA 0.834 5.509 4.527 0.247 0.000 0.313 320 F C -0.884 174.926 175.800 0.016 0.000 1.141 320 F CA -2.205 55.802 58.000 0.011 0.000 0.941 320 F CB 0.918 39.924 39.000 0.009 0.000 1.349 320 F HN 0.048 nan 8.300 nan 0.000 0.464 321 L N 3.059 124.364 121.223 0.136 0.000 2.334 321 L HA 0.620 5.108 4.340 0.247 0.000 0.276 321 L C -2.218 174.758 176.870 0.177 0.000 1.014 321 L CA -1.961 52.909 54.840 0.051 0.000 0.815 321 L CB 2.211 44.311 42.059 0.068 0.000 1.268 321 L HN 0.511 nan 8.230 nan 0.000 0.428 322 P HA 0.160 nan 4.420 nan 0.000 0.274 322 P C -2.323 175.051 177.300 0.122 0.000 1.237 322 P CA -1.313 61.887 63.100 0.166 0.000 0.793 322 P CB 0.377 32.142 31.700 0.108 0.000 0.977 323 P HA -0.246 nan 4.420 nan 0.000 0.215 323 P C 1.429 178.763 177.300 0.057 0.000 1.157 323 P CA 2.023 65.168 63.100 0.074 0.000 0.874 323 P CB -0.586 31.150 31.700 0.059 0.000 0.790 324 A N 0.080 122.927 122.820 0.046 0.000 2.054 324 A HA -0.217 4.251 4.320 0.247 0.000 0.223 324 A C 2.411 180.015 177.584 0.034 0.000 1.169 324 A CA 2.177 54.227 52.037 0.021 0.000 0.655 324 A CB -1.730 17.270 19.000 -0.001 0.000 0.812 324 A HN 0.232 nan 8.150 nan 0.000 0.462 325 S N -0.634 115.105 115.700 0.065 0.000 2.500 325 S HA -0.125 4.493 4.470 0.247 0.000 0.239 325 S C 1.556 176.215 174.600 0.099 0.000 0.989 325 S CA 1.130 59.396 58.200 0.109 0.000 0.951 325 S CB -0.275 62.986 63.200 0.103 0.000 0.759 325 S HN 0.744 nan 8.310 nan 0.000 0.523 326 E N 0.861 121.101 120.200 0.067 0.000 2.153 326 E HA -0.087 4.411 4.350 0.247 0.000 0.194 326 E C 0.808 177.440 176.600 0.053 0.000 0.988 326 E CA 0.741 57.173 56.400 0.053 0.000 0.811 326 E CB 0.124 29.847 29.700 0.038 0.000 0.746 326 E HN 0.167 nan 8.360 nan 0.000 0.466 327 K N 0.248 120.682 120.400 0.056 0.000 2.814 327 K HA 0.214 4.682 4.320 0.247 0.000 0.213 327 K C -0.290 176.376 176.600 0.110 0.000 1.113 327 K CA 0.085 56.401 56.287 0.049 0.000 1.145 327 K CB 0.267 32.772 32.500 0.009 0.000 0.948 327 K HN 0.252 nan 8.250 nan 0.000 0.464 328 H N -1.727 117.334 119.070 -0.014 0.000 3.199 328 H HA 0.646 5.348 4.556 0.244 0.000 0.292 328 H C -0.777 174.557 175.328 0.011 0.000 1.600 328 H CA -0.802 55.234 56.048 -0.018 0.000 1.235 328 H CB 2.405 32.147 29.762 -0.034 0.000 1.839 328 H HN 0.237 nan 8.280 nan 0.000 0.623 329 G N -0.364 108.137 108.800 -0.498 0.000 2.682 329 G HA2 0.273 4.381 3.960 0.247 0.000 0.290 329 G HA3 0.273 4.381 3.960 0.247 0.000 0.290 329 G C -0.061 174.613 174.900 -0.377 0.000 1.425 329 G CA 0.155 45.078 45.100 -0.295 0.000 0.807 329 G HN 0.528 nan 8.290 nan 0.000 0.482 330 S N -1.252 114.396 115.700 -0.086 0.000 2.472 330 S HA -0.056 4.562 4.470 0.247 0.000 0.213 330 S C 0.133 174.794 174.600 0.103 0.000 1.064 330 S CA 1.403 59.649 58.200 0.075 0.000 1.144 330 S CB -0.170 63.153 63.200 0.205 0.000 1.085 330 S HN 0.469 nan 8.310 nan 0.000 0.405 331 W N 0.329 121.627 121.300 -0.003 0.000 2.148 331 W HA 0.578 5.384 4.660 0.243 0.000 0.288 331 W C 0.730 177.266 176.519 0.029 0.000 0.920 331 W CA -0.120 57.200 57.345 -0.042 0.000 1.904 331 W CB 0.549 29.927 29.460 -0.138 0.000 2.083 331 W HN 0.727 nan 8.180 nan 0.000 0.398 332 G N -0.056 108.859 108.800 0.192 0.000 2.175 332 G HA2 -0.388 3.720 3.960 0.247 0.000 0.244 332 G HA3 -0.388 3.720 3.960 0.247 0.000 0.244 332 G C 1.442 176.432 174.900 0.150 0.000 0.982 332 G CA 0.554 45.788 45.100 0.223 0.000 0.641 332 G HN 0.253 nan 8.290 nan 0.000 0.527 333 S N 0.324 116.084 115.700 0.101 0.000 2.393 333 S HA -0.212 4.406 4.470 0.247 0.000 0.234 333 S C 2.495 177.123 174.600 0.047 0.000 1.064 333 S CA 2.275 60.513 58.200 0.063 0.000 1.088 333 S CB -0.783 62.439 63.200 0.037 0.000 0.939 333 S HN 1.672 nan 8.310 nan 0.000 0.448 334 G N 0.120 108.940 108.800 0.033 0.000 2.615 334 G HA2 -0.053 4.055 3.960 0.247 0.000 0.213 334 G HA3 -0.053 4.055 3.960 0.247 0.000 0.213 334 G C 0.805 175.741 174.900 0.060 0.000 1.135 334 G CA 0.430 45.553 45.100 0.039 0.000 0.772 334 G HN 0.397 nan 8.290 nan 0.000 0.542 335 L N 0.021 121.286 121.223 0.069 0.000 2.640 335 L HA 0.270 4.758 4.340 0.247 0.000 0.230 335 L C 1.704 178.599 176.870 0.042 0.000 1.123 335 L CA 0.097 54.976 54.840 0.066 0.000 0.900 335 L CB 0.462 42.565 42.059 0.074 0.000 1.146 335 L HN -0.045 nan 8.230 nan 0.000 0.484 336 D N 0.604 121.026 120.400 0.037 0.000 2.126 336 D HA -0.170 4.617 4.640 0.247 0.000 0.190 336 D C 1.332 177.644 176.300 0.020 0.000 1.001 336 D CA 1.411 55.422 54.000 0.020 0.000 0.841 336 D CB -0.131 40.681 40.800 0.019 0.000 0.949 336 D HN 0.366 nan 8.370 nan 0.000 0.446 337 M N -1.243 118.378 119.600 0.034 0.000 2.163 337 M HA 0.332 4.960 4.480 0.247 0.000 0.305 337 M C -0.107 176.254 176.300 0.101 0.000 1.166 337 M CA -0.006 55.314 55.300 0.033 0.000 1.132 337 M CB 1.278 33.890 32.600 0.020 0.000 1.413 337 M HN 0.082 nan 8.290 nan 0.000 0.478 338 H N 0.590 119.619 119.070 -0.067 0.000 6.333 338 H HA -0.095 4.572 4.556 0.185 0.000 0.893 338 H C 0.320 175.562 175.328 -0.143 0.000 1.979 338 H CA 0.591 56.583 56.048 -0.094 0.000 1.392 338 H CB -0.297 29.407 29.762 -0.096 0.000 4.721 338 H HN 1.103 nan 8.280 nan 0.000 0.696 339 T N 1.015 115.468 114.554 -0.168 0.000 2.795 339 T HA -0.189 4.308 4.350 0.247 0.000 0.266 339 T C 0.895 175.514 174.700 -0.135 0.000 1.056 339 T CA 1.246 63.269 62.100 -0.129 0.000 1.141 339 T CB 0.089 68.859 68.868 -0.164 0.000 0.840 339 T HN 0.296 nan 8.240 nan 0.000 0.493 340 K N 2.364 122.734 120.400 -0.050 0.000 2.297 340 K HA 0.272 4.740 4.320 0.247 0.000 0.286 340 K C -1.998 174.260 176.600 -0.570 0.000 1.053 340 K CA -2.531 53.422 56.287 -0.557 0.000 0.940 340 K CB 1.402 33.408 32.500 -0.825 0.000 1.019 340 K HN 0.098 nan 8.250 nan 0.000 0.475 341 P HA -0.114 nan 4.420 nan 0.000 0.215 341 P C 1.005 178.202 177.300 -0.171 0.000 1.157 341 P CA 1.103 64.052 63.100 -0.252 0.000 0.859 341 P CB -0.055 31.595 31.700 -0.084 0.000 0.786 342 W N -0.665 120.607 121.300 -0.047 0.000 2.392 342 W HA 0.012 4.727 4.660 0.092 0.000 0.279 342 W C 1.619 178.049 176.519 -0.149 0.000 1.225 342 W CA 0.542 57.838 57.345 -0.082 0.000 1.233 342 W CB -1.817 27.612 29.460 -0.052 0.000 1.122 342 W HN -0.144 nan 8.180 nan 0.000 0.561 343 I N 1.001 121.363 120.570 -0.347 0.000 2.406 343 I HA -0.111 4.207 4.170 0.247 0.000 0.249 343 I C 2.671 178.627 176.117 -0.267 0.000 1.122 343 I CA 0.999 62.106 61.300 -0.322 0.000 1.431 343 I CB -0.449 37.135 38.000 -0.694 0.000 1.087 343 I HN -0.039 nan 8.210 nan 0.000 0.424 344 R N 0.896 121.254 120.500 -0.237 0.000 2.148 344 R HA -0.023 4.465 4.340 0.247 0.000 0.227 344 R C 2.173 178.398 176.300 -0.125 0.000 1.103 344 R CA 1.167 57.188 56.100 -0.132 0.000 0.983 344 R CB -0.289 29.956 30.300 -0.092 0.000 0.874 344 R HN 0.276 nan 8.270 nan 0.000 0.451 345 A N 1.030 123.763 122.820 -0.144 0.000 2.239 345 A HA -0.072 4.396 4.320 0.247 0.000 0.209 345 A C 1.620 179.012 177.584 -0.321 0.000 1.171 345 A CA 0.681 52.628 52.037 -0.150 0.000 0.768 345 A CB -0.181 18.769 19.000 -0.083 0.000 0.790 345 A HN 0.210 nan 8.150 nan 0.000 0.478 346 R N -0.594 119.642 120.500 -0.440 0.000 2.300 346 R HA 0.204 4.692 4.340 0.247 0.000 0.199 346 R C 0.978 177.132 176.300 -0.244 0.000 0.920 346 R CA 0.530 56.112 56.100 -0.864 0.000 1.046 346 R CB 0.040 29.813 30.300 -0.878 0.000 0.984 346 R HN 0.349 nan 8.270 nan 0.000 0.493 347 A N 2.368 125.161 122.820 -0.046 0.000 3.029 347 A HA 0.116 4.584 4.320 0.247 0.000 0.251 347 A C -0.378 177.268 177.584 0.105 0.000 1.749 347 A CA -0.083 52.022 52.037 0.113 0.000 1.386 347 A CB -0.425 18.613 19.000 0.064 0.000 1.043 347 A HN 0.181 nan 8.150 nan 0.000 0.638 348 R N -0.387 120.195 120.500 0.136 0.000 2.651 348 R HA 0.354 4.842 4.340 0.247 0.000 0.278 348 R C 0.539 176.914 176.300 0.126 0.000 1.010 348 R CA -0.735 55.418 56.100 0.088 0.000 0.896 348 R CB 1.483 31.788 30.300 0.009 0.000 1.211 348 R HN 0.277 nan 8.270 nan 0.000 0.456 349 K N 2.225 122.588 120.400 -0.062 0.000 2.009 349 K HA -0.211 4.257 4.320 0.247 0.000 0.210 349 K C 1.226 177.631 176.600 -0.324 0.000 1.049 349 K CA 2.116 58.133 56.287 -0.450 0.000 0.929 349 K CB 0.185 32.002 32.500 -1.138 0.000 0.714 349 K HN 0.682 nan 8.250 nan 0.000 0.440 350 E N 0.156 120.213 120.200 -0.237 0.000 2.147 350 E HA -0.278 4.220 4.350 0.247 0.000 0.199 350 E C 2.047 178.588 176.600 -0.098 0.000 1.005 350 E CA 1.501 57.803 56.400 -0.162 0.000 0.810 350 E CB -0.955 28.676 29.700 -0.115 0.000 0.736 350 E HN 0.588 nan 8.360 nan 0.000 0.460 351 Y N 0.231 120.412 120.300 -0.198 0.000 2.133 351 Y HA -0.155 4.544 4.550 0.248 0.000 0.287 351 Y C 2.041 177.741 175.900 -0.334 0.000 1.134 351 Y CA 1.649 59.574 58.100 -0.293 0.000 1.133 351 Y CB -0.582 37.634 38.460 -0.406 0.000 0.987 351 Y HN -0.038 nan 8.280 nan 0.000 0.502 352 W N 0.651 121.984 121.300 0.054 0.000 2.467 352 W HA -0.074 4.723 4.660 0.227 0.000 0.275 352 W C 2.613 179.055 176.519 -0.128 0.000 1.239 352 W CA 1.186 58.426 57.345 -0.174 0.000 1.266 352 W CB -0.347 28.640 29.460 -0.789 0.000 1.112 352 W HN 0.130 nan 8.180 nan 0.000 0.576 353 Q N 0.294 120.185 119.800 0.151 0.000 2.297 353 Q HA -0.122 4.366 4.340 0.247 0.000 0.204 353 Q C 1.356 177.406 176.000 0.083 0.000 0.962 353 Q CA 1.079 56.993 55.803 0.186 0.000 0.879 353 Q CB -0.077 28.644 28.738 -0.028 0.000 0.947 353 Q HN 0.296 nan 8.270 nan 0.000 0.462 354 N N -0.162 118.517 118.700 -0.035 0.000 2.227 354 N HA 0.038 4.926 4.740 0.247 0.000 0.196 354 N C -0.241 175.200 175.510 -0.116 0.000 1.142 354 N CA -0.104 52.905 53.050 -0.068 0.000 0.887 354 N CB 0.557 38.980 38.487 -0.106 0.000 1.022 354 N HN 0.152 nan 8.380 nan 0.000 0.500 355 L N 3.341 124.439 121.223 -0.208 0.000 2.534 355 L HA 0.039 4.527 4.340 0.247 0.000 0.271 355 L C 0.181 177.019 176.870 -0.053 0.000 1.178 355 L CA 0.171 54.857 54.840 -0.257 0.000 0.907 355 L CB 0.261 42.030 42.059 -0.484 0.000 1.164 355 L HN -0.138 nan 8.230 nan 0.000 0.482 356 R N 7.374 127.840 120.500 -0.056 0.000 2.308 356 R HA 0.263 4.751 4.340 0.247 0.000 0.325 356 R C -0.139 176.173 176.300 0.020 0.000 1.161 356 R CA -0.425 55.673 56.100 -0.003 0.000 1.022 356 R CB -0.558 29.730 30.300 -0.020 0.000 1.091 356 R HN 0.775 nan 8.270 nan 0.000 0.497 357 I N -0.604 120.013 120.570 0.078 0.000 2.692 357 I HA 0.252 4.570 4.170 0.247 0.000 0.284 357 I C 0.477 176.637 176.117 0.073 0.000 1.159 357 I CA -0.362 61.004 61.300 0.109 0.000 1.423 357 I CB 0.758 38.871 38.000 0.189 0.000 1.380 357 I HN 0.313 nan 8.210 nan 0.000 0.580 358 A N 4.332 127.195 122.820 0.072 0.000 2.304 358 A HA 0.409 4.877 4.320 0.247 0.000 0.271 358 A C 1.168 178.790 177.584 0.064 0.000 1.091 358 A CA -0.005 52.064 52.037 0.052 0.000 0.812 358 A CB 0.764 19.790 19.000 0.043 0.000 1.056 358 A HN 0.976 nan 8.150 nan 0.000 0.489 359 S N 0.651 116.381 115.700 0.050 0.000 2.458 359 S HA 0.310 4.928 4.470 0.247 0.000 0.223 359 S C 1.465 176.102 174.600 0.063 0.000 1.019 359 S CA 1.109 59.345 58.200 0.060 0.000 0.937 359 S CB -0.308 62.923 63.200 0.051 0.000 0.788 359 S HN 2.610 nan 8.310 nan 0.000 0.511 360 G N 1.526 110.356 108.800 0.051 0.000 2.162 360 G HA2 -0.271 3.837 3.960 0.247 0.000 0.260 360 G HA3 -0.271 3.837 3.960 0.247 0.000 0.260 360 G C 0.212 175.147 174.900 0.058 0.000 0.976 360 G CA 0.259 45.391 45.100 0.053 0.000 0.655 360 G HN 0.592 nan 8.290 nan 0.000 0.533 361 R N 0.297 120.828 120.500 0.052 0.000 2.629 361 R HA 0.256 4.744 4.340 0.247 0.000 0.277 361 R C -1.569 174.748 176.300 0.029 0.000 1.637 361 R CA -1.162 54.981 56.100 0.072 0.000 1.663 361 R CB 1.480 31.831 30.300 0.084 0.000 1.228 361 R HN 0.191 nan 8.270 nan 0.000 0.632 362 P HA -0.160 nan 4.420 nan 0.000 0.228 362 P C 0.165 177.271 177.300 -0.323 0.000 1.151 362 P CA 1.165 64.135 63.100 -0.217 0.000 0.770 362 P CB 0.238 31.737 31.700 -0.336 0.000 0.786 363 Y N -0.528 119.783 120.300 0.018 0.000 2.485 363 Y HA 0.216 4.913 4.550 0.245 0.000 0.260 363 Y C 0.628 176.539 175.900 0.018 0.000 1.173 363 Y CA -0.431 57.678 58.100 0.015 0.000 1.252 363 Y CB -0.261 38.206 38.460 0.012 0.000 1.123 363 Y HN -0.044 nan 8.280 nan 0.000 0.524 364 N N 0.861 119.631 118.700 0.117 0.000 2.335 364 N HA 0.354 5.242 4.740 0.247 0.000 0.304 364 N C -2.565 172.977 175.510 0.055 0.000 1.135 364 N CA -1.776 51.327 53.050 0.088 0.000 0.817 364 N CB 0.897 39.435 38.487 0.086 0.000 1.294 364 N HN -0.131 nan 8.380 nan 0.000 0.497 365 P HA 0.214 nan 4.420 nan 0.000 0.279 365 P C -0.063 177.264 177.300 0.045 0.000 1.276 365 P CA -0.385 62.740 63.100 0.042 0.000 0.801 365 P CB 0.901 32.627 31.700 0.044 0.000 1.127 366 S N -1.346 114.378 115.700 0.040 0.000 2.535 366 S HA 0.227 4.845 4.470 0.247 0.000 0.214 366 S C 0.851 175.485 174.600 0.056 0.000 0.980 366 S CA -0.157 58.070 58.200 0.044 0.000 0.907 366 S CB -0.220 62.998 63.200 0.031 0.000 0.790 366 S HN 0.406 nan 8.310 nan 0.000 0.510 367 M N 0.673 120.306 119.600 0.055 0.000 2.575 367 M HA 0.499 5.127 4.480 0.247 0.000 0.284 367 M C -1.486 174.850 176.300 0.060 0.000 1.253 367 M CA -0.334 55.004 55.300 0.064 0.000 0.861 367 M CB 2.609 35.245 32.600 0.060 0.000 1.733 367 M HN -0.009 nan 8.290 nan 0.000 0.462 368 S N 0.934 116.674 115.700 0.066 0.000 2.541 368 S HA 0.509 5.127 4.470 0.247 0.000 0.280 368 S C -1.157 173.480 174.600 0.061 0.000 1.112 368 S CA -0.984 57.252 58.200 0.059 0.000 0.925 368 S CB 2.149 65.385 63.200 0.060 0.000 1.067 368 S HN 0.386 nan 8.310 nan 0.000 0.479 369 K N 2.338 122.771 120.400 0.054 0.000 2.322 369 K HA 0.359 4.827 4.320 0.247 0.000 0.283 369 K C -2.491 174.143 176.600 0.058 0.000 1.042 369 K CA -1.872 54.449 56.287 0.056 0.000 0.958 369 K CB 0.200 32.730 32.500 0.050 0.000 0.984 369 K HN 0.315 nan 8.250 nan 0.000 0.473 370 P HA 0.019 nan 4.420 nan 0.000 0.272 370 P C 0.231 177.571 177.300 0.067 0.000 1.248 370 P CA -0.092 63.045 63.100 0.061 0.000 0.799 370 P CB 0.552 32.291 31.700 0.065 0.000 0.997 371 D N -0.417 120.023 120.400 0.068 0.000 2.354 371 D HA 0.056 4.844 4.640 0.247 0.000 0.209 371 D C 1.784 178.177 176.300 0.155 0.000 1.015 371 D CA 0.712 54.765 54.000 0.089 0.000 0.867 371 D CB -0.284 40.560 40.800 0.074 0.000 0.933 371 D HN 0.265 nan 8.370 nan 0.000 0.520 372 A N 1.503 124.400 122.820 0.129 0.000 1.702 372 A HA -0.311 4.156 4.320 0.247 0.000 0.310 372 A C 1.582 179.296 177.584 0.217 0.000 3.541 372 A CA 2.321 54.441 52.037 0.138 0.000 0.865 372 A CB -2.276 16.793 19.000 0.115 0.000 0.780 372 A HN 0.715 nan 8.150 nan 0.000 0.575 373 W N -0.534 120.779 121.300 0.021 0.000 7.000 373 W HA -0.235 4.573 4.660 0.247 0.000 0.385 373 W C 0.643 177.175 176.519 0.023 0.000 1.337 373 W CA 0.176 57.533 57.345 0.021 0.000 1.129 373 W CB -1.189 28.284 29.460 0.021 0.000 2.443 373 W HN 0.869 nan 8.180 nan 0.000 1.704 374 G N 2.392 111.185 108.800 -0.013 0.000 3.090 374 G HA2 0.201 4.309 3.960 0.247 0.000 0.259 374 G HA3 0.201 4.309 3.960 0.247 0.000 0.259 374 G C 0.259 175.012 174.900 -0.246 0.000 0.797 374 G CA 0.061 45.069 45.100 -0.154 0.000 2.032 374 G HN 0.367 nan 8.290 nan 0.000 0.614 375 V N 2.293 121.841 119.914 -0.611 0.000 2.890 375 V HA -0.180 4.088 4.120 0.247 0.000 0.294 375 V C 1.983 177.913 176.094 -0.274 0.000 1.165 375 V CA 1.666 63.573 62.300 -0.655 0.000 1.302 375 V CB -0.152 30.893 31.823 -1.297 0.000 0.820 375 V HN 0.801 nan 8.190 nan 0.000 0.468 376 T N 3.952 118.447 114.554 -0.100 0.000 2.746 376 T HA -0.036 4.462 4.350 0.247 0.000 0.267 376 T C 0.964 175.628 174.700 -0.059 0.000 1.039 376 T CA 1.372 63.444 62.100 -0.046 0.000 1.142 376 T CB 0.036 68.911 68.868 0.012 0.000 0.866 376 T HN 0.813 nan 8.240 nan 0.000 0.444 377 K N -0.763 119.603 120.400 -0.057 0.000 7.949 377 K HA 0.060 4.528 4.320 0.247 0.000 0.288 377 K C 1.303 177.916 176.600 0.020 0.000 1.562 377 K CA 0.460 56.723 56.287 -0.040 0.000 0.942 377 K CB -1.526 30.956 32.500 -0.030 0.000 0.673 377 K HN 0.195 nan 8.250 nan 0.000 0.498 378 G N 1.237 110.051 108.800 0.023 0.000 2.708 378 G HA2 0.076 4.184 3.960 0.247 0.000 0.210 378 G HA3 0.076 4.184 3.960 0.247 0.000 0.210 378 G C 1.229 176.159 174.900 0.051 0.000 1.141 378 G CA 1.507 46.632 45.100 0.041 0.000 0.788 378 G HN 0.571 nan 8.290 nan 0.000 0.531 379 A N 0.974 123.825 122.820 0.052 0.000 1.930 379 A HA 0.331 4.799 4.320 0.247 0.000 0.217 379 A C 2.499 180.134 177.584 0.085 0.000 1.175 379 A CA 1.633 53.706 52.037 0.058 0.000 0.627 379 A CB -0.404 18.629 19.000 0.054 0.000 0.815 379 A HN 0.726 nan 8.150 nan 0.000 0.443 380 A N -1.419 121.476 122.820 0.124 0.000 2.250 380 A HA 0.271 4.739 4.320 0.247 0.000 0.208 380 A C 1.277 178.932 177.584 0.117 0.000 1.254 380 A CA 1.249 53.387 52.037 0.168 0.000 0.858 380 A CB -0.334 18.866 19.000 0.332 0.000 0.820 380 A HN 0.663 nan 8.150 nan 0.000 0.484 381 E N -2.041 118.209 120.200 0.084 0.000 3.863 381 E HA 0.153 4.651 4.350 0.247 0.000 0.197 381 E C 1.359 177.986 176.600 0.046 0.000 1.299 381 E CA -0.093 56.344 56.400 0.062 0.000 1.522 381 E CB -0.174 29.561 29.700 0.059 0.000 1.732 381 E HN 0.201 nan 8.360 nan 0.000 0.560 382 L N 1.743 122.991 121.223 0.042 0.000 1.941 382 L HA -0.233 4.255 4.340 0.247 0.000 0.224 382 L C 2.266 179.155 176.870 0.033 0.000 1.081 382 L CA 2.280 57.139 54.840 0.033 0.000 0.784 382 L CB -0.688 41.389 42.059 0.030 0.000 0.894 382 L HN 0.395 nan 8.230 nan 0.000 0.436 383 M N -1.214 118.408 119.600 0.036 0.000 2.089 383 M HA -0.323 4.305 4.480 0.247 0.000 0.257 383 M C 2.287 178.606 176.300 0.033 0.000 1.071 383 M CA 2.418 57.739 55.300 0.034 0.000 1.096 383 M CB -0.831 31.793 32.600 0.039 0.000 1.330 383 M HN 0.547 nan 8.290 nan 0.000 0.403 384 Q N 0.439 120.262 119.800 0.037 0.000 2.061 384 Q HA -0.235 4.253 4.340 0.247 0.000 0.204 384 Q C 2.113 178.128 176.000 0.025 0.000 0.984 384 Q CA 1.571 57.393 55.803 0.032 0.000 0.846 384 Q CB -0.036 28.724 28.738 0.037 0.000 0.902 384 Q HN 0.494 nan 8.270 nan 0.000 0.421 385 Q N 0.621 120.437 119.800 0.026 0.000 2.016 385 Q HA -0.158 4.330 4.340 0.247 0.000 0.200 385 Q C 2.034 178.046 176.000 0.020 0.000 0.978 385 Q CA 1.659 57.475 55.803 0.022 0.000 0.833 385 Q CB -0.431 28.321 28.738 0.023 0.000 0.895 385 Q HN 0.224 nan 8.270 nan 0.000 0.427 386 K N 1.358 121.771 120.400 0.022 0.000 2.103 386 K HA -0.155 4.313 4.320 0.247 0.000 0.207 386 K C 1.794 178.406 176.600 0.021 0.000 1.048 386 K CA 1.299 57.599 56.287 0.021 0.000 0.930 386 K CB -0.069 32.444 32.500 0.022 0.000 0.716 386 K HN 0.121 nan 8.250 nan 0.000 0.444 387 E N 0.035 120.248 120.200 0.021 0.000 2.051 387 E HA -0.155 4.343 4.350 0.247 0.000 0.192 387 E C 2.009 178.618 176.600 0.015 0.000 0.991 387 E CA 1.291 57.703 56.400 0.019 0.000 0.799 387 E CB -0.415 29.297 29.700 0.019 0.000 0.748 387 E HN 0.413 nan 8.360 nan 0.000 0.449 388 A N 1.066 123.894 122.820 0.013 0.000 1.883 388 A HA -0.195 4.273 4.320 0.247 0.000 0.217 388 A C 2.483 180.072 177.584 0.008 0.000 1.186 388 A CA 2.380 54.422 52.037 0.008 0.000 0.624 388 A CB -1.033 17.972 19.000 0.008 0.000 0.822 388 A HN 0.258 nan 8.150 nan 0.000 0.444 389 T N -0.349 114.212 114.554 0.013 0.000 2.788 389 T HA -0.110 4.388 4.350 0.247 0.000 0.268 389 T C 1.980 176.691 174.700 0.018 0.000 1.044 389 T CA 1.840 63.949 62.100 0.015 0.000 1.139 389 T CB -0.584 68.293 68.868 0.016 0.000 0.867 389 T HN 0.560 nan 8.240 nan 0.000 0.454 390 T N 1.741 116.308 114.554 0.021 0.000 2.746 390 T HA -0.137 4.361 4.350 0.247 0.000 0.267 390 T C 1.956 176.673 174.700 0.029 0.000 1.039 390 T CA 1.600 63.716 62.100 0.027 0.000 1.142 390 T CB -0.288 68.597 68.868 0.028 0.000 0.866 390 T HN 0.636 nan 8.240 nan 0.000 0.444 391 E N 0.489 120.700 120.200 0.017 0.000 2.085 391 E HA -0.223 4.275 4.350 0.247 0.000 0.194 391 E C 2.249 178.848 176.600 -0.001 0.000 0.994 391 E CA 1.048 57.451 56.400 0.005 0.000 0.801 391 E CB -0.004 29.689 29.700 -0.011 0.000 0.743 391 E HN 0.303 nan 8.360 nan 0.000 0.453 392 Q N 0.426 120.229 119.800 0.004 0.000 2.079 392 Q HA -0.150 4.338 4.340 0.247 0.000 0.200 392 Q C 2.189 178.205 176.000 0.026 0.000 0.974 392 Q CA 1.533 57.339 55.803 0.005 0.000 0.840 392 Q CB -0.292 28.449 28.738 0.005 0.000 0.898 392 Q HN 0.522 nan 8.270 nan 0.000 0.430 393 Q N 0.174 119.996 119.800 0.036 0.000 2.084 393 Q HA -0.139 4.349 4.340 0.247 0.000 0.202 393 Q C 2.142 178.193 176.000 0.084 0.000 0.978 393 Q CA 0.983 56.816 55.803 0.050 0.000 0.844 393 Q CB -0.238 28.526 28.738 0.042 0.000 0.898 393 Q HN 0.203 nan 8.270 nan 0.000 0.426 394 L N 1.176 122.456 121.223 0.095 0.000 1.989 394 L HA -0.201 4.287 4.340 0.247 0.000 0.211 394 L C 2.167 179.208 176.870 0.285 0.000 1.071 394 L CA 1.809 56.757 54.840 0.180 0.000 0.749 394 L CB -0.377 41.775 42.059 0.155 0.000 0.890 394 L HN 0.007 nan 8.230 nan 0.000 0.431 395 R N -0.352 120.200 120.500 0.087 0.000 2.117 395 R HA -0.197 4.291 4.340 0.247 0.000 0.243 395 R C 2.246 178.639 176.300 0.155 0.000 1.143 395 R CA 1.398 57.483 56.100 -0.025 0.000 0.968 395 R CB -0.779 29.463 30.300 -0.098 0.000 0.863 395 R HN 0.608 nan 8.270 nan 0.000 0.444 396 A N 1.209 124.106 122.820 0.128 0.000 1.851 396 A HA -0.184 4.284 4.320 0.247 0.000 0.216 396 A C 2.033 179.706 177.584 0.148 0.000 1.195 396 A CA 1.370 53.474 52.037 0.112 0.000 0.622 396 A CB -0.582 18.461 19.000 0.072 0.000 0.831 396 A HN 0.134 nan 8.150 nan 0.000 0.444 397 L N -1.519 119.799 121.223 0.158 0.000 2.189 397 L HA -0.188 4.300 4.340 0.247 0.000 0.214 397 L C 2.235 179.148 176.870 0.071 0.000 1.097 397 L CA 1.506 56.398 54.840 0.087 0.000 0.764 397 L CB -0.996 41.089 42.059 0.044 0.000 0.900 397 L HN 0.414 nan 8.230 nan 0.000 0.436 398 F N -0.418 119.534 119.950 0.004 0.000 2.060 398 F HA 0.143 4.817 4.527 0.247 0.000 0.295 398 F C 1.576 177.378 175.800 0.004 0.000 1.120 398 F CA 1.276 59.279 58.000 0.004 0.000 1.205 398 F CB -0.456 38.546 39.000 0.004 0.000 0.986 398 F HN 0.153 nan 8.300 nan 0.000 0.470 399 E N 0.000 120.332 120.200 0.220 0.000 2.725 399 E HA 0.000 4.498 4.350 0.247 0.000 0.291 399 E CA 0.000 nan 56.400 nan 0.000 0.976 399 E CB 0.000 nan 29.700 nan 0.000 0.812 399 E HN 0.000 nan 8.360 nan 0.000 0.440