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 2iba_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 A N 0.973 123.782 122.820 -0.018 0.000 2.539 2 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 2 A C -0.758 176.800 177.584 -0.044 0.000 1.073 2 A CA -0.835 51.188 52.037 -0.023 0.000 0.700 2 A CB 1.679 20.668 19.000 -0.018 0.000 1.296 2 A HN 1.485 nan 8.150 nan 0.000 0.405 3 V N 3.084 122.962 119.914 -0.060 0.000 2.446 3 V HA 0.064 4.184 4.120 -0.000 0.000 0.276 3 V C 1.077 177.119 176.094 -0.087 0.000 1.030 3 V CA 0.503 62.736 62.300 -0.113 0.000 1.033 3 V CB 0.390 32.113 31.823 -0.167 0.000 0.993 3 V HN 0.996 nan 8.190 nan 0.000 0.477 4 K N 3.411 123.758 120.400 -0.088 0.000 2.242 4 K HA 0.419 4.739 4.320 -0.000 0.000 0.200 4 K C 0.553 177.114 176.600 -0.064 0.000 1.050 4 K CA 0.926 57.176 56.287 -0.061 0.000 0.981 4 K CB 0.556 33.026 32.500 -0.051 0.000 0.795 4 K HN 0.746 nan 8.250 nan 0.000 0.477 5 A N 0.563 123.325 122.820 -0.097 0.000 2.589 5 A HA 0.743 5.063 4.320 -0.000 0.000 0.296 5 A C -1.812 175.685 177.584 -0.145 0.000 1.062 5 A CA -0.588 51.397 52.037 -0.086 0.000 0.686 5 A CB 1.869 20.830 19.000 -0.064 0.000 1.282 5 A HN 0.070 nan 8.150 nan 0.000 0.404 6 A N 1.489 124.247 122.820 -0.103 0.000 2.540 6 A HA 0.909 5.229 4.320 -0.000 0.000 0.297 6 A C -0.639 176.980 177.584 0.058 0.000 1.056 6 A CA -0.292 51.675 52.037 -0.116 0.000 0.700 6 A CB 1.286 20.092 19.000 -0.323 0.000 1.280 6 A HN 1.907 nan 8.150 nan 0.000 0.398 7 R N 0.392 120.969 120.500 0.129 0.000 2.680 7 R HA 0.827 5.167 4.340 -0.000 0.000 0.269 7 R C -1.571 174.889 176.300 0.267 0.000 1.026 7 R CA -0.767 55.443 56.100 0.183 0.000 0.889 7 R CB 1.356 31.702 30.300 0.075 0.000 1.241 7 R HN 1.559 nan 8.270 nan 0.000 0.463 8 Y N -1.085 119.231 120.300 0.026 0.000 2.624 8 Y HA 0.843 5.393 4.550 -0.000 0.000 0.334 8 Y C -0.696 175.164 175.900 -0.067 0.000 1.155 8 Y CA -0.209 57.890 58.100 -0.001 0.000 1.046 8 Y CB 1.383 39.852 38.460 0.015 0.000 1.316 8 Y HN 1.108 nan 8.280 nan 0.000 0.457 9 G N 1.739 110.327 108.800 -0.353 0.000 2.441 9 G HA2 0.419 4.379 3.960 -0.000 0.000 0.225 9 G HA3 0.419 4.379 3.960 -0.000 0.000 0.225 9 G C -2.146 172.643 174.900 -0.186 0.000 1.200 9 G CA -1.083 43.746 45.100 -0.451 0.000 0.947 9 G HN 0.600 nan 8.290 nan 0.000 0.484 10 K N 0.500 120.794 120.400 -0.178 0.000 2.345 10 K HA 0.648 4.968 4.320 -0.000 0.000 0.255 10 K C -1.573 174.980 176.600 -0.078 0.000 0.934 10 K CA -0.657 55.572 56.287 -0.097 0.000 0.801 10 K CB 1.867 34.310 32.500 -0.095 0.000 1.137 10 K HN 0.496 nan 8.250 nan 0.000 0.424 11 D N 1.635 122.010 120.400 -0.042 0.000 2.340 11 D HA 0.408 5.048 4.640 -0.000 0.000 0.243 11 D C -0.552 175.746 176.300 -0.004 0.000 0.988 11 D CA 0.147 54.132 54.000 -0.025 0.000 0.959 11 D CB 0.788 41.578 40.800 -0.017 0.000 1.226 11 D HN 0.629 nan 8.370 nan 0.000 0.509 12 N N 0.577 119.284 118.700 0.012 0.000 2.754 12 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 12 N C -0.880 174.659 175.510 0.048 0.000 1.093 12 N CA 0.341 53.412 53.050 0.035 0.000 0.699 12 N CB -1.328 37.177 38.487 0.030 0.000 1.016 12 N HN 0.139 nan 8.380 nan 0.000 0.552 13 V N 1.493 121.433 119.914 0.042 0.000 2.372 13 V HA 0.134 4.254 4.120 -0.000 0.000 0.261 13 V C 1.177 177.343 176.094 0.120 0.000 1.055 13 V CA -0.194 62.140 62.300 0.056 0.000 0.930 13 V CB 0.559 32.367 31.823 -0.025 0.000 1.031 13 V HN 0.072 nan 8.190 nan 0.000 0.479 14 R N 3.649 124.245 120.500 0.159 0.000 2.340 14 R HA 0.644 4.984 4.340 -0.000 0.000 0.300 14 R C -0.978 175.474 176.300 0.252 0.000 1.069 14 R CA -0.387 55.824 56.100 0.184 0.000 0.984 14 R CB 1.454 31.838 30.300 0.140 0.000 1.003 14 R HN 0.501 nan 8.270 nan 0.000 0.459 15 V N 3.806 123.868 119.914 0.246 0.000 2.686 15 V HA 0.267 4.387 4.120 -0.000 0.000 0.306 15 V C -1.311 174.939 176.094 0.260 0.000 1.065 15 V CA -0.987 61.471 62.300 0.263 0.000 0.894 15 V CB 1.643 33.597 31.823 0.218 0.000 1.004 15 V HN 0.665 nan 8.190 nan 0.000 0.424 16 Y N 4.127 124.481 120.300 0.090 0.000 2.446 16 Y HA 0.765 5.315 4.550 -0.000 0.000 0.345 16 Y C -0.489 175.432 175.900 0.035 0.000 0.984 16 Y CA -0.884 57.258 58.100 0.070 0.000 1.058 16 Y CB 1.771 40.255 38.460 0.040 0.000 1.220 16 Y HN 0.649 nan 8.280 nan 0.000 0.455 17 K N 5.314 125.488 120.400 -0.377 0.000 2.422 17 K HA 0.690 5.010 4.320 -0.000 0.000 0.251 17 K C -2.276 174.034 176.600 -0.483 0.000 0.933 17 K CA -0.954 55.169 56.287 -0.272 0.000 0.798 17 K CB 2.252 34.676 32.500 -0.125 0.000 1.238 17 K HN 0.620 nan 8.250 nan 0.000 0.428 18 V N 4.176 123.935 119.914 -0.259 0.000 2.555 18 V HA 0.391 4.511 4.120 -0.000 0.000 0.302 18 V C -1.170 174.947 176.094 0.038 0.000 1.038 18 V CA -0.445 61.756 62.300 -0.165 0.000 0.887 18 V CB 1.520 33.322 31.823 -0.035 0.000 0.991 18 V HN 0.897 nan 8.190 nan 0.000 0.434 19 H N 6.236 125.307 119.070 0.002 0.000 2.481 19 H HA 0.511 5.067 4.556 0.000 0.000 0.333 19 H C -1.030 174.321 175.328 0.038 0.000 1.066 19 H CA -0.756 55.319 56.048 0.045 0.000 1.209 19 H CB 1.505 31.334 29.762 0.112 0.000 1.445 19 H HN 0.653 nan 8.280 nan 0.000 0.488 20 K N 4.285 124.392 120.400 -0.488 0.000 2.425 20 K HA 0.092 4.412 4.320 -0.000 0.000 0.259 20 K C -0.706 175.622 176.600 -0.454 0.000 0.978 20 K CA -0.849 55.247 56.287 -0.318 0.000 0.883 20 K CB 1.653 34.062 32.500 -0.150 0.000 1.110 20 K HN 0.518 nan 8.250 nan 0.000 0.436 21 D N 3.288 123.537 120.400 -0.252 0.000 2.336 21 D HA 0.006 4.646 4.640 -0.000 0.000 0.249 21 D C 0.318 176.586 176.300 -0.054 0.000 1.213 21 D CA 0.299 54.242 54.000 -0.095 0.000 0.870 21 D CB 0.902 41.741 40.800 0.065 0.000 1.076 21 D HN 0.494 nan 8.370 nan 0.000 0.483 22 E N 2.482 122.649 120.200 -0.054 0.000 2.150 22 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 22 E C 1.471 178.064 176.600 -0.012 0.000 0.985 22 E CA 1.174 57.555 56.400 -0.033 0.000 0.814 22 E CB 0.379 30.060 29.700 -0.031 0.000 0.752 22 E HN 0.442 nan 8.360 nan 0.000 0.466 23 K N 0.009 120.409 120.400 -0.001 0.000 1.984 23 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 23 K C 2.356 178.959 176.600 0.005 0.000 1.046 23 K CA 1.873 58.163 56.287 0.005 0.000 0.934 23 K CB -0.536 31.972 32.500 0.013 0.000 0.717 23 K HN 0.163 nan 8.250 nan 0.000 0.438 24 T N -3.123 111.438 114.554 0.012 0.000 3.054 24 T HA 0.203 4.553 4.350 -0.000 0.000 0.259 24 T C 1.617 176.319 174.700 0.003 0.000 1.092 24 T CA 0.438 62.543 62.100 0.009 0.000 1.121 24 T CB 0.133 69.013 68.868 0.019 0.000 0.912 24 T HN 0.401 nan 8.240 nan 0.000 0.489 25 G N 0.832 109.636 108.800 0.006 0.000 2.179 25 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 25 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 25 G C 0.088 175.007 174.900 0.033 0.000 0.977 25 G CA 0.016 45.123 45.100 0.012 0.000 0.641 25 G HN 0.721 nan 8.290 nan 0.000 0.533 26 V N 1.556 121.491 119.914 0.035 0.000 2.555 26 V HA 0.420 4.540 4.120 -0.000 0.000 0.286 26 V C 0.616 176.775 176.094 0.107 0.000 1.044 26 V CA 0.161 62.497 62.300 0.061 0.000 1.026 26 V CB 1.442 33.302 31.823 0.061 0.000 0.981 26 V HN 0.473 nan 8.190 nan 0.000 0.480 27 Q N 2.484 122.383 119.800 0.165 0.000 2.306 27 Q HA 0.637 4.977 4.340 -0.000 0.000 0.265 27 Q C -0.873 175.314 176.000 0.311 0.000 1.022 27 Q CA -0.649 55.277 55.803 0.206 0.000 0.853 27 Q CB 2.398 31.264 28.738 0.214 0.000 1.327 27 Q HN 0.738 nan 8.270 nan 0.000 0.449 28 T N 0.966 115.629 114.554 0.183 0.000 2.881 28 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 28 T C -0.549 173.904 174.700 -0.412 0.000 1.000 28 T CA -0.699 61.387 62.100 -0.024 0.000 0.978 28 T CB 1.375 70.229 68.868 -0.022 0.000 0.997 28 T HN 0.468 nan 8.240 nan 0.000 0.443 29 V N 0.981 120.369 119.914 -0.878 0.000 2.769 29 V HA 0.848 4.968 4.120 -0.000 0.000 0.312 29 V C -1.730 173.751 176.094 -1.021 0.000 1.058 29 V CA -1.006 60.716 62.300 -0.964 0.000 0.952 29 V CB 1.219 32.395 31.823 -1.079 0.000 1.019 29 V HN 0.829 nan 8.190 nan 0.000 0.445 30 Y N 1.042 121.092 120.300 -0.416 0.000 2.406 30 Y HA 0.749 5.299 4.550 -0.000 0.000 0.340 30 Y C -0.040 175.792 175.900 -0.113 0.000 0.975 30 Y CA -0.547 57.432 58.100 -0.202 0.000 1.056 30 Y CB 2.140 40.463 38.460 -0.228 0.000 1.210 30 Y HN 0.871 nan 8.280 nan 0.000 0.448 31 E N 5.045 125.387 120.200 0.236 0.000 2.272 31 E HA 0.710 5.060 4.350 -0.000 0.000 0.269 31 E C -1.320 175.445 176.600 0.275 0.000 0.877 31 E CA -0.877 55.711 56.400 0.313 0.000 0.755 31 E CB 1.539 31.559 29.700 0.534 0.000 1.192 31 E HN 0.741 nan 8.360 nan 0.000 0.422 32 M N 0.638 120.395 119.600 0.261 0.000 2.618 32 M HA 0.604 5.084 4.480 -0.000 0.000 0.281 32 M C -1.310 175.130 176.300 0.234 0.000 1.267 32 M CA -0.812 54.583 55.300 0.159 0.000 0.845 32 M CB 2.344 34.972 32.600 0.046 0.000 1.732 32 M HN 0.208 nan 8.290 nan 0.000 0.461 33 T N 1.591 116.240 114.554 0.158 0.000 2.812 33 T HA 0.670 5.020 4.350 -0.000 0.000 0.282 33 T C -0.792 173.955 174.700 0.079 0.000 0.990 33 T CA -0.536 61.662 62.100 0.163 0.000 0.960 33 T CB 1.844 70.845 68.868 0.222 0.000 0.948 33 T HN 0.509 nan 8.240 nan 0.000 0.438 34 V N 2.187 122.148 119.914 0.078 0.000 2.555 34 V HA 0.631 4.750 4.120 -0.000 0.000 0.302 34 V C -0.222 175.880 176.094 0.013 0.000 1.038 34 V CA -0.877 61.455 62.300 0.053 0.000 0.887 34 V CB 1.807 33.687 31.823 0.094 0.000 0.991 34 V HN 1.080 nan 8.190 nan 0.000 0.434 35 C N 5.218 124.510 119.300 -0.012 0.000 2.441 35 C HA 0.861 5.321 4.460 -0.000 0.000 0.318 35 C C -0.683 174.265 174.990 -0.069 0.000 1.222 35 C CA -0.153 58.841 59.018 -0.041 0.000 1.474 35 C CB 0.755 28.474 27.740 -0.036 0.000 2.125 35 C HN 0.730 nan 8.230 nan 0.000 0.479 36 V N 7.362 127.204 119.914 -0.120 0.000 2.483 36 V HA 0.524 4.644 4.120 -0.000 0.000 0.297 36 V C -0.458 175.477 176.094 -0.265 0.000 1.027 36 V CA -0.308 61.877 62.300 -0.192 0.000 0.855 36 V CB 1.562 33.229 31.823 -0.261 0.000 0.995 36 V HN 0.806 nan 8.190 nan 0.000 0.424 37 L N 5.798 126.896 121.223 -0.208 0.000 2.365 37 L HA 0.660 5.000 4.340 -0.000 0.000 0.273 37 L C -0.769 175.968 176.870 -0.221 0.000 1.000 37 L CA -0.538 54.170 54.840 -0.221 0.000 0.819 37 L CB 2.045 44.059 42.059 -0.074 0.000 1.284 37 L HN 0.390 nan 8.230 nan 0.000 0.418 38 L N 2.248 123.250 121.223 -0.368 0.000 2.330 38 L HA 0.605 4.945 4.340 -0.000 0.000 0.271 38 L C -0.400 176.437 176.870 -0.055 0.000 1.013 38 L CA -0.657 54.005 54.840 -0.296 0.000 0.816 38 L CB 2.105 43.875 42.059 -0.481 0.000 1.287 38 L HN 0.610 nan 8.230 nan 0.000 0.435 39 E N 0.270 120.467 120.200 -0.005 0.000 2.343 39 E HA 0.787 5.137 4.350 -0.000 0.000 0.270 39 E C -0.414 176.205 176.600 0.031 0.000 0.895 39 E CA -0.663 55.786 56.400 0.082 0.000 0.767 39 E CB 2.876 32.655 29.700 0.132 0.000 1.248 39 E HN 0.778 nan 8.360 nan 0.000 0.440 40 G N 0.871 109.713 108.800 0.071 0.000 2.452 40 G HA2 0.008 3.968 3.960 -0.000 0.000 0.224 40 G HA3 0.008 3.968 3.960 -0.000 0.000 0.224 40 G C -1.283 173.689 174.900 0.121 0.000 1.208 40 G CA -0.862 44.258 45.100 0.033 0.000 0.946 40 G HN 0.418 nan 8.290 nan 0.000 0.481 41 E N 1.185 121.457 120.200 0.120 0.000 1.972 41 E HA 0.305 4.655 4.350 -0.000 0.000 0.292 41 E C 0.873 177.587 176.600 0.189 0.000 1.193 41 E CA 0.018 56.525 56.400 0.178 0.000 1.228 41 E CB -0.235 29.588 29.700 0.204 0.000 1.167 41 E HN 0.472 nan 8.360 nan 0.000 0.479 42 I N -1.417 119.254 120.570 0.168 0.000 4.147 42 I HA 0.123 4.293 4.170 -0.000 0.000 0.329 42 I C 1.617 177.852 176.117 0.195 0.000 1.424 42 I CA -0.320 61.078 61.300 0.164 0.000 1.127 42 I CB 0.186 38.287 38.000 0.169 0.000 1.128 42 I HN 0.116 nan 8.210 nan 0.000 0.417 43 E N 2.153 122.454 120.200 0.168 0.000 2.118 43 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 43 E C 1.853 178.566 176.600 0.187 0.000 0.992 43 E CA 2.189 58.695 56.400 0.177 0.000 0.804 43 E CB -0.765 28.977 29.700 0.069 0.000 0.741 43 E HN 0.629 nan 8.360 nan 0.000 0.458 44 T N -0.596 114.018 114.554 0.099 0.000 3.007 44 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 44 T C 2.102 176.810 174.700 0.014 0.000 1.107 44 T CA 1.163 63.293 62.100 0.050 0.000 1.118 44 T CB -0.456 68.422 68.868 0.016 0.000 0.889 44 T HN 0.335 nan 8.240 nan 0.000 0.506 45 S N 0.467 116.154 115.700 -0.021 0.000 2.402 45 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 45 S C 1.738 176.206 174.600 -0.220 0.000 1.021 45 S CA 0.449 58.543 58.200 -0.176 0.000 0.974 45 S CB -0.890 62.107 63.200 -0.339 0.000 0.800 45 S HN 0.641 nan 8.310 nan 0.000 0.484 46 Y N 2.661 122.920 120.300 -0.068 0.000 2.269 46 Y HA 0.041 4.591 4.550 0.000 0.000 0.294 46 Y C 3.286 179.164 175.900 -0.037 0.000 1.120 46 Y CA 1.332 59.401 58.100 -0.052 0.000 1.159 46 Y CB -0.777 37.659 38.460 -0.041 0.000 1.024 46 Y HN 0.533 nan 8.280 nan 0.000 0.532 47 T N -3.342 111.293 114.554 0.136 0.000 3.044 47 T HA 0.086 4.436 4.350 -0.000 0.000 0.255 47 T C 1.258 175.977 174.700 0.031 0.000 1.073 47 T CA 0.520 62.663 62.100 0.071 0.000 1.125 47 T CB 0.135 69.038 68.868 0.057 0.000 0.908 47 T HN -0.021 nan 8.240 nan 0.000 0.480 48 K N 0.773 121.183 120.400 0.016 0.000 2.483 48 K HA 0.615 4.935 4.320 -0.000 0.000 0.206 48 K C 0.849 177.436 176.600 -0.021 0.000 1.086 48 K CA 0.376 56.661 56.287 -0.002 0.000 1.052 48 K CB 0.821 33.320 32.500 -0.002 0.000 0.904 48 K HN 0.408 nan 8.250 nan 0.000 0.557 49 A N 2.368 125.166 122.820 -0.036 0.000 2.783 49 A HA -0.212 4.108 4.320 -0.000 0.000 0.292 49 A C -0.119 177.426 177.584 -0.065 0.000 1.495 49 A CA 1.201 53.201 52.037 -0.060 0.000 0.787 49 A CB -2.064 16.908 19.000 -0.047 0.000 1.017 49 A HN 0.376 nan 8.150 nan 0.000 0.516 50 D N -0.076 120.284 120.400 -0.067 0.000 2.441 50 D HA 0.397 5.037 4.640 -0.000 0.000 0.221 50 D C 0.887 177.130 176.300 -0.095 0.000 1.156 50 D CA -0.406 53.554 54.000 -0.066 0.000 0.896 50 D CB 0.067 40.838 40.800 -0.049 0.000 1.028 50 D HN 0.247 nan 8.370 nan 0.000 0.509 51 N N 1.349 119.992 118.700 -0.095 0.000 2.461 51 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 51 N C 1.572 177.025 175.510 -0.095 0.000 1.134 51 N CA 0.322 53.304 53.050 -0.113 0.000 0.878 51 N CB 0.155 38.582 38.487 -0.100 0.000 0.972 51 N HN 0.482 nan 8.380 nan 0.000 0.456 52 S N -0.252 115.398 115.700 -0.084 0.000 2.447 52 S HA -0.089 4.381 4.470 -0.000 0.000 0.233 52 S C 1.821 176.351 174.600 -0.116 0.000 1.006 52 S CA 0.923 59.074 58.200 -0.082 0.000 0.957 52 S CB -0.560 62.594 63.200 -0.077 0.000 0.773 52 S HN 0.162 nan 8.310 nan 0.000 0.507 53 V N -1.323 118.516 119.914 -0.126 0.000 3.649 53 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 53 V C 0.625 176.745 176.094 0.042 0.000 1.281 53 V CA -0.246 61.972 62.300 -0.138 0.000 1.143 53 V CB -0.997 30.777 31.823 -0.082 0.000 0.892 53 V HN 0.464 nan 8.190 nan 0.000 0.441 54 I N 1.685 122.221 120.570 -0.056 0.000 2.312 54 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 54 I C -0.179 175.937 176.117 -0.002 0.000 1.031 54 I CA -0.511 60.739 61.300 -0.084 0.000 1.293 54 I CB 1.550 39.418 38.000 -0.220 0.000 1.403 54 I HN -0.059 nan 8.210 nan 0.000 0.484 55 V N 7.147 127.090 119.914 0.047 0.000 2.415 55 V HA 0.171 4.291 4.120 -0.000 0.000 0.267 55 V C 0.989 177.138 176.094 0.091 0.000 1.042 55 V CA -0.496 61.779 62.300 -0.043 0.000 1.000 55 V CB 0.641 32.288 31.823 -0.293 0.000 1.015 55 V HN 0.858 nan 8.190 nan 0.000 0.478 56 A N 4.404 127.260 122.820 0.059 0.000 2.531 56 A HA 0.256 4.576 4.320 -0.000 0.000 0.236 56 A C 1.724 179.359 177.584 0.084 0.000 1.062 56 A CA 0.487 52.569 52.037 0.075 0.000 0.760 56 A CB 0.138 19.164 19.000 0.042 0.000 0.995 56 A HN 1.116 nan 8.150 nan 0.000 0.501 57 T N -0.396 114.218 114.554 0.100 0.000 2.803 57 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 57 T C 1.254 175.960 174.700 0.009 0.000 1.052 57 T CA 2.045 64.165 62.100 0.032 0.000 1.136 57 T CB -0.506 68.388 68.868 0.042 0.000 0.864 57 T HN 0.735 nan 8.240 nan 0.000 0.467 58 D N 1.144 121.562 120.400 0.030 0.000 2.149 58 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 58 D C 2.223 178.548 176.300 0.042 0.000 0.990 58 D CA 1.389 55.409 54.000 0.033 0.000 0.839 58 D CB -0.290 40.535 40.800 0.042 0.000 0.948 58 D HN 0.450 nan 8.370 nan 0.000 0.460 59 S N -0.569 115.167 115.700 0.060 0.000 2.383 59 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 59 S C 2.048 176.719 174.600 0.119 0.000 1.026 59 S CA 0.534 58.790 58.200 0.094 0.000 0.981 59 S CB -0.219 63.050 63.200 0.115 0.000 0.818 59 S HN 0.344 nan 8.310 nan 0.000 0.472 60 I N 1.714 122.337 120.570 0.088 0.000 2.179 60 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 60 I C 2.553 178.687 176.117 0.027 0.000 1.088 60 I CA 1.273 62.636 61.300 0.106 0.000 1.357 60 I CB -0.305 37.621 38.000 -0.124 0.000 1.051 60 I HN 0.260 nan 8.210 nan 0.000 0.409 61 K N 1.142 121.502 120.400 -0.066 0.000 2.032 61 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 61 K C 1.964 178.367 176.600 -0.328 0.000 1.048 61 K CA 1.951 58.104 56.287 -0.224 0.000 0.927 61 K CB -0.105 32.305 32.500 -0.150 0.000 0.712 61 K HN 0.250 nan 8.250 nan 0.000 0.441 62 N N 0.286 118.943 118.700 -0.073 0.000 2.104 62 N HA -0.130 4.609 4.740 -0.000 0.000 0.190 62 N C 1.705 177.227 175.510 0.019 0.000 1.024 62 N CA 1.926 55.006 53.050 0.050 0.000 0.853 62 N CB -0.788 37.761 38.487 0.103 0.000 1.008 62 N HN 0.288 nan 8.380 nan 0.000 0.424 63 T N 1.619 116.178 114.554 0.008 0.000 2.788 63 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 63 T C 2.099 176.752 174.700 -0.078 0.000 1.044 63 T CA 0.612 62.678 62.100 -0.057 0.000 1.139 63 T CB -0.144 68.703 68.868 -0.034 0.000 0.867 63 T HN 0.202 nan 8.240 nan 0.000 0.454 64 I N -0.030 120.501 120.570 -0.065 0.000 2.179 64 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 64 I C 2.170 178.336 176.117 0.082 0.000 1.088 64 I CA 1.425 62.711 61.300 -0.022 0.000 1.357 64 I CB -0.418 37.519 38.000 -0.105 0.000 1.051 64 I HN 0.209 nan 8.210 nan 0.000 0.409 65 Y N 0.658 121.010 120.300 0.086 0.000 2.181 65 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 65 Y C 2.414 178.339 175.900 0.042 0.000 1.146 65 Y CA 1.002 59.142 58.100 0.067 0.000 1.164 65 Y CB -0.929 37.562 38.460 0.051 0.000 0.982 65 Y HN 0.087 nan 8.280 nan 0.000 0.515 66 I N -0.709 119.963 120.570 0.170 0.000 2.226 66 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 66 I C 2.154 178.293 176.117 0.036 0.000 1.100 66 I CA 1.804 63.145 61.300 0.069 0.000 1.374 66 I CB -0.627 37.377 38.000 0.007 0.000 1.057 66 I HN 0.180 nan 8.210 nan 0.000 0.413 67 T N 0.657 115.221 114.554 0.018 0.000 2.821 67 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 67 T C 2.042 176.876 174.700 0.222 0.000 1.046 67 T CA 1.344 63.468 62.100 0.040 0.000 1.139 67 T CB -0.297 68.526 68.868 -0.074 0.000 0.871 67 T HN 0.469 nan 8.240 nan 0.000 0.454 68 A N 1.530 124.511 122.820 0.267 0.000 1.972 68 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 68 A C 2.181 179.772 177.584 0.012 0.000 1.169 68 A CA 1.848 53.930 52.037 0.075 0.000 0.635 68 A CB -0.442 18.563 19.000 0.008 0.000 0.810 68 A HN 0.364 nan 8.150 nan 0.000 0.446 69 K N 0.111 120.542 120.400 0.052 0.000 2.097 69 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 69 K C 1.800 178.408 176.600 0.013 0.000 1.050 69 K CA 1.784 58.086 56.287 0.026 0.000 0.938 69 K CB -0.228 32.293 32.500 0.036 0.000 0.718 69 K HN 0.589 nan 8.250 nan 0.000 0.442 70 Q N -0.231 119.582 119.800 0.021 0.000 2.319 70 Q HA 0.172 4.512 4.340 -0.000 0.000 0.202 70 Q C -0.437 175.570 176.000 0.011 0.000 0.896 70 Q CA -0.027 55.782 55.803 0.009 0.000 0.942 70 Q CB 0.558 29.294 28.738 -0.002 0.000 1.083 70 Q HN 0.232 nan 8.270 nan 0.000 0.510 71 N N 0.567 119.281 118.700 0.023 0.000 2.525 71 N HA 0.373 5.113 4.740 -0.000 0.000 0.270 71 N C -2.928 172.566 175.510 -0.027 0.000 1.321 71 N CA -1.526 51.541 53.050 0.028 0.000 0.797 71 N CB 1.910 40.459 38.487 0.103 0.000 1.529 71 N HN -0.219 nan 8.380 nan 0.000 0.491 72 P HA 0.037 nan 4.420 nan 0.000 0.269 72 P C 0.927 178.095 177.300 -0.220 0.000 1.209 72 P CA -0.246 62.763 63.100 -0.152 0.000 0.776 72 P CB 0.648 32.276 31.700 -0.120 0.000 0.876 73 V N -0.810 118.816 119.914 -0.481 0.000 3.621 73 V HA 0.220 4.340 4.120 -0.000 0.000 0.285 73 V C 0.515 176.307 176.094 -0.503 0.000 1.346 73 V CA 0.466 62.338 62.300 -0.714 0.000 1.104 73 V CB -0.284 30.980 31.823 -0.931 0.000 0.913 73 V HN 0.543 nan 8.190 nan 0.000 0.432 74 T N 2.360 116.652 114.554 -0.437 0.000 2.893 74 T HA 0.610 4.960 4.350 -0.000 0.000 0.293 74 T C -2.949 171.663 174.700 -0.147 0.000 1.027 74 T CA -1.531 60.388 62.100 -0.301 0.000 0.988 74 T CB 2.104 70.739 68.868 -0.388 0.000 1.043 74 T HN 0.325 nan 8.240 nan 0.000 0.461 75 P HA 0.289 nan 4.420 nan 0.000 0.272 75 P C -2.183 175.056 177.300 -0.103 0.000 1.230 75 P CA -1.387 61.678 63.100 -0.058 0.000 0.788 75 P CB 0.440 32.174 31.700 0.057 0.000 0.949 76 P HA -0.142 nan 4.420 nan 0.000 0.220 76 P C 1.081 178.298 177.300 -0.139 0.000 1.148 76 P CA 1.366 64.421 63.100 -0.075 0.000 0.803 76 P CB 0.177 31.825 31.700 -0.088 0.000 0.782 77 E N -0.227 119.779 120.200 -0.324 0.000 2.118 77 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 77 E C 1.973 178.296 176.600 -0.462 0.000 0.992 77 E CA 0.809 56.863 56.400 -0.577 0.000 0.804 77 E CB -1.013 27.848 29.700 -1.398 0.000 0.741 77 E HN 0.169 nan 8.360 nan 0.000 0.458 78 L N -0.435 120.593 121.223 -0.325 0.000 2.044 78 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 78 L C 1.995 178.820 176.870 -0.076 0.000 1.075 78 L CA 1.452 56.196 54.840 -0.160 0.000 0.747 78 L CB -0.551 41.472 42.059 -0.059 0.000 0.903 78 L HN 0.123 nan 8.230 nan 0.000 0.435 79 F N 0.717 120.565 119.950 -0.171 0.000 2.126 79 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 79 F C 2.182 177.915 175.800 -0.112 0.000 1.096 79 F CA 1.696 59.614 58.000 -0.137 0.000 1.255 79 F CB -1.051 37.863 39.000 -0.143 0.000 0.997 79 F HN 0.144 nan 8.300 nan 0.000 0.479 80 G N -0.956 107.708 108.800 -0.227 0.000 2.442 80 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 80 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 80 G C 1.826 176.583 174.900 -0.239 0.000 1.141 80 G CA 1.021 45.958 45.100 -0.272 0.000 0.763 80 G HN 0.442 nan 8.290 nan 0.000 0.554 81 S N 0.423 116.006 115.700 -0.196 0.000 2.368 81 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 81 S C 2.283 176.798 174.600 -0.141 0.000 1.029 81 S CA 0.820 58.936 58.200 -0.141 0.000 0.988 81 S CB -0.196 62.926 63.200 -0.130 0.000 0.838 81 S HN 0.392 nan 8.310 nan 0.000 0.462 82 I N 1.028 121.492 120.570 -0.178 0.000 2.179 82 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 82 I C 2.321 178.315 176.117 -0.205 0.000 1.088 82 I CA 0.865 62.066 61.300 -0.166 0.000 1.357 82 I CB -0.348 37.566 38.000 -0.143 0.000 1.051 82 I HN 0.232 nan 8.210 nan 0.000 0.409 83 L N 1.196 122.203 121.223 -0.360 0.000 2.017 83 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 83 L C 2.367 179.217 176.870 -0.034 0.000 1.073 83 L CA 2.304 56.961 54.840 -0.306 0.000 0.745 83 L CB -1.338 40.419 42.059 -0.505 0.000 0.894 83 L HN 0.214 nan 8.230 nan 0.000 0.432 84 G N -2.247 106.532 108.800 -0.034 0.000 2.418 84 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 84 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 84 G C 1.452 176.389 174.900 0.062 0.000 1.158 84 G CA 1.143 46.279 45.100 0.060 0.000 0.771 84 G HN 0.426 nan 8.290 nan 0.000 0.545 85 T N -0.004 114.543 114.554 -0.010 0.000 2.788 85 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 85 T C 2.001 176.672 174.700 -0.048 0.000 1.044 85 T CA 1.613 63.698 62.100 -0.025 0.000 1.139 85 T CB -0.352 68.491 68.868 -0.041 0.000 0.867 85 T HN 0.606 nan 8.240 nan 0.000 0.454 86 H N 0.547 119.513 119.070 -0.172 0.000 2.319 86 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 86 H C 1.764 176.920 175.328 -0.287 0.000 1.097 86 H CA 1.847 57.718 56.048 -0.295 0.000 1.285 86 H CB -0.551 28.924 29.762 -0.479 0.000 1.368 86 H HN 0.370 nan 8.280 nan 0.000 0.495 87 F N 0.320 120.224 119.950 -0.077 0.000 2.186 87 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 87 F C 2.542 178.296 175.800 -0.077 0.000 1.090 87 F CA 1.340 59.317 58.000 -0.038 0.000 1.307 87 F CB -0.440 38.585 39.000 0.042 0.000 1.019 87 F HN 0.364 nan 8.300 nan 0.000 0.489 88 I N -2.121 118.491 120.570 0.069 0.000 2.546 88 I HA -0.092 4.078 4.170 -0.000 0.000 0.255 88 I C 1.801 177.892 176.117 -0.045 0.000 1.163 88 I CA 1.460 62.770 61.300 0.017 0.000 1.457 88 I CB -0.601 37.412 38.000 0.021 0.000 1.092 88 I HN 0.087 nan 8.210 nan 0.000 0.434 89 E N 1.406 121.531 120.200 -0.125 0.000 2.112 89 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 89 E C 1.925 178.375 176.600 -0.250 0.000 0.979 89 E CA 0.753 57.060 56.400 -0.155 0.000 0.814 89 E CB 0.050 29.658 29.700 -0.153 0.000 0.762 89 E HN 0.346 nan 8.360 nan 0.000 0.460 90 K N 0.223 120.348 120.400 -0.459 0.000 2.103 90 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 90 K C -0.286 175.904 176.600 -0.684 0.000 1.052 90 K CA 0.901 56.767 56.287 -0.701 0.000 0.945 90 K CB 0.105 31.882 32.500 -1.204 0.000 0.722 90 K HN -0.027 nan 8.250 nan 0.000 0.443 91 Y N 1.083 121.317 120.300 -0.111 0.000 2.334 91 Y HA 0.314 4.864 4.550 -0.000 0.000 0.336 91 Y C 0.648 176.516 175.900 -0.052 0.000 0.960 91 Y CA -1.099 56.975 58.100 -0.043 0.000 1.164 91 Y CB 1.360 39.766 38.460 -0.090 0.000 1.155 91 Y HN -0.022 nan 8.280 nan 0.000 0.478 92 N N 1.294 120.099 118.700 0.175 0.000 2.149 92 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 92 N C 1.526 177.086 175.510 0.084 0.000 1.019 92 N CA 1.649 54.780 53.050 0.134 0.000 0.857 92 N CB -0.147 38.426 38.487 0.143 0.000 0.997 92 N HN 0.784 nan 8.380 nan 0.000 0.426 93 H N -0.886 118.145 119.070 -0.065 0.000 2.539 93 H HA 0.187 4.743 4.556 -0.000 0.000 0.269 93 H C 0.141 175.162 175.328 -0.511 0.000 0.980 93 H CA -0.237 55.670 56.048 -0.234 0.000 1.152 93 H CB 0.199 29.924 29.762 -0.063 0.000 1.407 93 H HN -0.026 nan 8.280 nan 0.000 0.564 94 I N 3.135 123.256 120.570 -0.749 0.000 2.325 94 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 94 I C 0.532 176.397 176.117 -0.421 0.000 1.019 94 I CA -0.380 60.593 61.300 -0.545 0.000 1.302 94 I CB 1.031 38.844 38.000 -0.310 0.000 1.401 94 I HN 0.301 nan 8.210 nan 0.000 0.485 95 H N 4.486 123.533 119.070 -0.038 0.000 2.874 95 H HA 0.511 5.067 4.556 -0.000 0.000 0.264 95 H C 0.293 175.594 175.328 -0.045 0.000 1.007 95 H CA 0.037 56.073 56.048 -0.021 0.000 1.207 95 H CB 1.287 31.050 29.762 0.002 0.000 1.487 95 H HN 0.619 nan 8.280 nan 0.000 0.505 96 A N 0.739 123.556 122.820 -0.004 0.000 2.520 96 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 96 A C -1.119 176.297 177.584 -0.280 0.000 1.051 96 A CA -0.181 51.770 52.037 -0.143 0.000 0.690 96 A CB 1.532 20.453 19.000 -0.131 0.000 1.281 96 A HN 0.200 nan 8.150 nan 0.000 0.402 97 A N 1.910 124.500 122.820 -0.384 0.000 2.356 97 A HA 0.769 5.088 4.320 -0.000 0.000 0.310 97 A C -1.120 176.152 177.584 -0.520 0.000 1.075 97 A CA -0.537 51.284 52.037 -0.360 0.000 0.746 97 A CB 0.860 19.794 19.000 -0.110 0.000 1.221 97 A HN 0.830 nan 8.150 nan 0.000 0.443 98 H N 1.908 120.914 119.070 -0.106 0.000 2.638 98 H HA 0.458 5.014 4.556 -0.000 0.000 0.317 98 H C -1.156 174.110 175.328 -0.103 0.000 1.006 98 H CA -0.371 55.624 56.048 -0.088 0.000 1.222 98 H CB 1.498 31.210 29.762 -0.083 0.000 1.419 98 H HN 0.334 nan 8.280 nan 0.000 0.489 99 V N 4.452 124.365 119.914 -0.002 0.000 2.409 99 V HA 0.212 4.332 4.120 -0.000 0.000 0.291 99 V C -0.001 176.074 176.094 -0.032 0.000 1.020 99 V CA -0.903 61.373 62.300 -0.041 0.000 0.848 99 V CB 1.521 33.298 31.823 -0.077 0.000 0.990 99 V HN 0.668 nan 8.190 nan 0.000 0.430 100 N N 4.975 123.656 118.700 -0.032 0.000 2.342 100 N HA 0.682 5.422 4.740 -0.000 0.000 0.293 100 N C -1.013 174.481 175.510 -0.028 0.000 1.026 100 N CA -0.320 52.708 53.050 -0.036 0.000 0.857 100 N CB 2.624 41.089 38.487 -0.037 0.000 1.256 100 N HN 0.543 nan 8.380 nan 0.000 0.484 101 I N 1.278 121.826 120.570 -0.037 0.000 2.498 101 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 101 I C -0.568 175.503 176.117 -0.077 0.000 1.032 101 I CA -1.012 60.273 61.300 -0.025 0.000 1.073 101 I CB 2.289 40.295 38.000 0.010 0.000 1.251 101 I HN -0.023 nan 8.210 nan 0.000 0.426 102 V N 5.048 124.897 119.914 -0.108 0.000 2.384 102 V HA 0.313 4.433 4.120 -0.000 0.000 0.287 102 V C -0.326 175.551 176.094 -0.361 0.000 1.020 102 V CA -0.505 61.664 62.300 -0.219 0.000 0.850 102 V CB 1.495 33.186 31.823 -0.220 0.000 0.987 102 V HN 0.799 nan 8.190 nan 0.000 0.436 103 C N 5.317 124.416 119.300 -0.336 0.000 2.295 103 C HA 0.530 4.990 4.460 -0.000 0.000 0.331 103 C C 0.242 174.988 174.990 -0.407 0.000 1.280 103 C CA -0.807 58.024 59.018 -0.312 0.000 1.746 103 C CB -0.387 27.239 27.740 -0.189 0.000 2.328 103 C HN 0.789 nan 8.230 nan 0.000 0.521 104 H N 1.672 120.687 119.070 -0.092 0.000 2.472 104 H HA 0.343 4.899 4.556 0.000 0.000 0.335 104 H C 0.039 175.216 175.328 -0.252 0.000 1.136 104 H CA -0.193 55.743 56.048 -0.188 0.000 1.264 104 H CB 0.938 30.555 29.762 -0.243 0.000 1.486 104 H HN 0.526 nan 8.280 nan 0.000 0.517 105 R N 1.879 122.276 120.500 -0.171 0.000 2.316 105 R HA 0.076 4.416 4.340 -0.000 0.000 0.314 105 R C -0.674 175.452 176.300 -0.290 0.000 1.069 105 R CA 0.150 56.159 56.100 -0.151 0.000 0.959 105 R CB 0.549 30.814 30.300 -0.059 0.000 0.987 105 R HN 0.544 nan 8.270 nan 0.000 0.446 106 W N 2.329 123.637 121.300 0.014 0.000 2.466 106 W HA 0.207 4.867 4.660 0.000 0.000 0.303 106 W C -0.449 176.140 176.519 0.117 0.000 0.999 106 W CA -0.695 56.664 57.345 0.022 0.000 1.437 106 W CB 2.000 31.355 29.460 -0.173 0.000 1.274 106 W HN 0.368 nan 8.180 nan 0.000 0.417 107 T N 3.322 118.139 114.554 0.438 0.000 2.799 107 T HA 0.247 4.597 4.350 -0.000 0.000 0.286 107 T C 0.255 175.186 174.700 0.384 0.000 0.973 107 T CA -0.656 61.646 62.100 0.336 0.000 1.035 107 T CB 0.870 69.863 68.868 0.209 0.000 0.932 107 T HN 0.258 nan 8.240 nan 0.000 0.469 108 R N 3.615 124.305 120.500 0.315 0.000 2.538 108 R HA 0.124 4.464 4.340 -0.000 0.000 0.282 108 R C 0.231 176.527 176.300 -0.006 0.000 1.009 108 R CA 0.031 56.162 56.100 0.052 0.000 1.063 108 R CB 0.212 30.528 30.300 0.028 0.000 0.945 108 R HN 0.618 nan 8.270 nan 0.000 0.414 109 M N 3.303 122.837 119.600 -0.111 0.000 2.245 109 M HA 0.017 4.497 4.480 -0.000 0.000 0.344 109 M C -0.389 175.890 176.300 -0.036 0.000 1.170 109 M CA 0.515 55.779 55.300 -0.060 0.000 1.135 109 M CB 0.724 33.249 32.600 -0.124 0.000 1.574 109 M HN 0.470 nan 8.290 nan 0.000 0.452 110 D N 4.057 124.452 120.400 -0.009 0.000 2.280 110 D HA 0.366 5.006 4.640 -0.000 0.000 0.236 110 D C -0.623 175.675 176.300 -0.004 0.000 1.082 110 D CA -0.091 53.909 54.000 -0.000 0.000 0.834 110 D CB 1.345 42.151 40.800 0.009 0.000 1.100 110 D HN 0.265 nan 8.370 nan 0.000 0.486 111 I N 2.272 122.845 120.570 0.005 0.000 2.382 111 I HA 0.100 4.270 4.170 -0.000 0.000 0.286 111 I C 0.146 176.268 176.117 0.008 0.000 1.002 111 I CA -0.500 60.803 61.300 0.004 0.000 1.135 111 I CB 1.209 39.220 38.000 0.019 0.000 1.288 111 I HN 0.311 nan 8.210 nan 0.000 0.448 112 D N 5.410 125.812 120.400 0.003 0.000 2.708 112 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 112 D C 1.293 177.594 176.300 0.002 0.000 1.146 112 D CA 1.423 55.425 54.000 0.003 0.000 0.662 112 D CB -0.924 39.878 40.800 0.003 0.000 1.059 112 D HN 1.133 nan 8.370 nan 0.000 0.428 113 G N -0.221 108.581 108.800 0.003 0.000 2.184 113 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.264 113 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.264 113 G C 0.244 175.145 174.900 0.001 0.000 0.975 113 G CA 1.077 46.180 45.100 0.004 0.000 0.642 113 G HN 0.726 nan 8.290 nan 0.000 0.536 114 K N -0.000 120.398 120.400 -0.003 0.000 2.259 114 K HA 0.661 4.981 4.320 -0.000 0.000 0.252 114 K C -3.264 173.327 176.600 -0.015 0.000 0.936 114 K CA -2.481 53.799 56.287 -0.012 0.000 0.810 114 K CB 2.779 35.265 32.500 -0.022 0.000 1.143 114 K HN -0.036 nan 8.250 nan 0.000 0.427 115 P HA -0.052 nan 4.420 nan 0.000 0.267 115 P C -0.846 176.412 177.300 -0.070 0.000 1.209 115 P CA 0.159 63.240 63.100 -0.031 0.000 0.763 115 P CB 0.239 31.924 31.700 -0.025 0.000 0.816 116 H N 6.583 125.546 119.070 -0.179 0.000 2.610 116 H HA 0.100 4.656 4.556 -0.000 0.000 0.336 116 H C -1.296 173.845 175.328 -0.312 0.000 1.087 116 H CA -1.700 54.193 56.048 -0.259 0.000 1.405 116 H CB 1.179 30.753 29.762 -0.312 0.000 1.460 116 H HN 0.298 nan 8.280 nan 0.000 0.538 117 P HA -0.099 nan 4.420 nan 0.000 0.223 117 P C 0.321 177.545 177.300 -0.127 0.000 1.151 117 P CA 1.448 64.355 63.100 -0.321 0.000 0.787 117 P CB 0.239 31.757 31.700 -0.302 0.000 0.788 118 H N -4.080 114.990 119.070 0.001 0.000 3.192 118 H HA 0.461 5.017 4.556 -0.000 0.000 0.247 118 H C -0.850 174.383 175.328 -0.159 0.000 1.203 118 H CA -0.384 55.668 56.048 0.008 0.000 0.973 118 H CB -0.069 29.760 29.762 0.112 0.000 2.500 118 H HN -0.194 nan 8.280 nan 0.000 0.678 119 S N 1.041 116.431 115.700 -0.517 0.000 2.521 119 S HA 0.654 5.124 4.470 -0.000 0.000 0.295 119 S C -1.102 173.000 174.600 -0.829 0.000 1.098 119 S CA -0.455 57.440 58.200 -0.509 0.000 0.999 119 S CB 1.526 64.401 63.200 -0.540 0.000 1.034 119 S HN 0.271 nan 8.310 nan 0.000 0.483 120 F N 1.329 121.267 119.950 -0.020 0.000 2.599 120 F HA 0.657 5.184 4.527 -0.000 0.000 0.311 120 F C -0.332 175.591 175.800 0.204 0.000 1.076 120 F CA -0.897 57.153 58.000 0.083 0.000 0.937 120 F CB 1.330 40.362 39.000 0.054 0.000 1.282 120 F HN 0.416 nan 8.300 nan 0.000 0.460 121 I N 1.442 122.304 120.570 0.486 0.000 2.608 121 I HA 0.550 4.720 4.170 -0.000 0.000 0.295 121 I C -0.738 175.620 176.117 0.402 0.000 1.049 121 I CA -1.084 60.461 61.300 0.407 0.000 1.063 121 I CB 1.715 39.837 38.000 0.203 0.000 1.248 121 I HN 0.636 nan 8.210 nan 0.000 0.424 122 R N 5.220 125.858 120.500 0.231 0.000 2.419 122 R HA 0.144 4.484 4.340 -0.000 0.000 0.305 122 R C 0.389 176.690 176.300 0.001 0.000 1.242 122 R CA -0.145 55.903 56.100 -0.085 0.000 1.105 122 R CB -0.061 30.050 30.300 -0.315 0.000 1.116 122 R HN 0.668 nan 8.270 nan 0.000 0.523 123 D N 0.702 121.125 120.400 0.038 0.000 2.349 123 D HA 0.004 4.644 4.640 -0.000 0.000 0.215 123 D C -0.292 176.027 176.300 0.031 0.000 1.016 123 D CA 0.072 54.104 54.000 0.053 0.000 0.870 123 D CB 0.340 41.188 40.800 0.080 0.000 0.917 123 D HN 0.282 nan 8.370 nan 0.000 0.524 124 S N -1.018 114.686 115.700 0.007 0.000 2.578 124 S HA 0.229 4.699 4.470 -0.000 0.000 0.272 124 S C -0.723 173.866 174.600 -0.018 0.000 1.145 124 S CA -0.527 57.677 58.200 0.006 0.000 0.835 124 S CB 1.727 64.946 63.200 0.031 0.000 1.104 124 S HN -0.150 nan 8.310 nan 0.000 0.458 125 E N 1.550 121.744 120.200 -0.010 0.000 2.489 125 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 125 E C 0.408 177.014 176.600 0.010 0.000 1.057 125 E CA 0.134 56.528 56.400 -0.009 0.000 0.866 125 E CB 0.131 29.826 29.700 -0.007 0.000 0.916 125 E HN 0.612 nan 8.360 nan 0.000 0.500 126 E N 1.156 121.370 120.200 0.022 0.000 2.452 126 E HA -0.048 4.302 4.350 -0.000 0.000 0.261 126 E C -0.479 176.147 176.600 0.044 0.000 0.987 126 E CA 0.270 56.699 56.400 0.047 0.000 0.926 126 E CB 0.435 30.184 29.700 0.082 0.000 0.934 126 E HN -0.185 nan 8.360 nan 0.000 0.452 127 K N 3.460 123.885 120.400 0.041 0.000 2.267 127 K HA 0.382 4.702 4.320 -0.000 0.000 0.246 127 K C -0.518 176.109 176.600 0.046 0.000 0.954 127 K CA -0.815 55.465 56.287 -0.011 0.000 0.824 127 K CB 1.785 34.245 32.500 -0.066 0.000 1.167 127 K HN 0.507 nan 8.250 nan 0.000 0.431 128 R N 2.090 122.573 120.500 -0.030 0.000 2.387 128 R HA 0.337 4.677 4.340 -0.000 0.000 0.314 128 R C -0.827 175.410 176.300 -0.105 0.000 0.958 128 R CA -0.355 55.727 56.100 -0.030 0.000 0.846 128 R CB 0.678 30.831 30.300 -0.246 0.000 1.147 128 R HN 0.607 nan 8.270 nan 0.000 0.447 129 N N 2.575 121.220 118.700 -0.092 0.000 2.312 129 N HA 0.480 5.220 4.740 -0.000 0.000 0.296 129 N C -1.356 174.068 175.510 -0.143 0.000 1.193 129 N CA -0.621 52.355 53.050 -0.123 0.000 0.773 129 N CB 2.460 40.876 38.487 -0.117 0.000 1.435 129 N HN 0.209 nan 8.380 nan 0.000 0.484 130 V N 0.550 120.390 119.914 -0.123 0.000 2.925 130 V HA 0.377 4.497 4.120 -0.000 0.000 0.311 130 V C -0.725 175.312 176.094 -0.095 0.000 1.104 130 V CA -0.756 61.470 62.300 -0.124 0.000 0.954 130 V CB 2.070 33.818 31.823 -0.125 0.000 1.022 130 V HN 0.600 nan 8.190 nan 0.000 0.427 131 Q N 2.216 121.965 119.800 -0.085 0.000 2.333 131 Q HA 0.689 5.029 4.340 -0.000 0.000 0.268 131 Q C -1.611 174.373 176.000 -0.027 0.000 1.007 131 Q CA -0.310 55.463 55.803 -0.050 0.000 0.810 131 Q CB 1.934 30.644 28.738 -0.047 0.000 1.264 131 Q HN 0.613 nan 8.270 nan 0.000 0.452 132 V N 4.518 124.418 119.914 -0.023 0.000 2.409 132 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 132 V C -0.882 175.217 176.094 0.009 0.000 1.020 132 V CA -0.780 61.511 62.300 -0.016 0.000 0.848 132 V CB 1.856 33.643 31.823 -0.061 0.000 0.990 132 V HN 0.787 nan 8.190 nan 0.000 0.430 133 D N 4.002 124.423 120.400 0.035 0.000 2.381 133 D HA 0.411 5.051 4.640 -0.000 0.000 0.235 133 D C -0.712 175.570 176.300 -0.029 0.000 1.068 133 D CA -0.149 53.868 54.000 0.028 0.000 0.832 133 D CB 2.592 43.480 40.800 0.147 0.000 1.101 133 D HN 0.253 nan 8.370 nan 0.000 0.515 134 V N 2.893 122.742 119.914 -0.108 0.000 2.328 134 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 134 V C 0.153 176.195 176.094 -0.086 0.000 1.021 134 V CA -0.663 61.598 62.300 -0.064 0.000 0.838 134 V CB 1.747 33.539 31.823 -0.053 0.000 0.999 134 V HN 0.254 nan 8.190 nan 0.000 0.447 135 V N 4.093 123.988 119.914 -0.031 0.000 2.444 135 V HA 0.347 4.467 4.120 -0.000 0.000 0.294 135 V C 0.225 176.325 176.094 0.011 0.000 1.022 135 V CA -0.812 61.479 62.300 -0.015 0.000 0.850 135 V CB 1.840 33.667 31.823 0.007 0.000 0.992 135 V HN 0.933 nan 8.190 nan 0.000 0.426 136 E N 2.993 123.211 120.200 0.031 0.000 2.480 136 E HA 0.290 4.640 4.350 -0.000 0.000 0.258 136 E C 1.320 177.927 176.600 0.012 0.000 0.984 136 E CA 1.188 57.610 56.400 0.037 0.000 0.930 136 E CB 0.381 30.135 29.700 0.090 0.000 0.936 136 E HN 1.087 nan 8.360 nan 0.000 0.466 137 G N 4.506 113.313 108.800 0.011 0.000 2.205 137 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 137 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 137 G C 0.691 175.597 174.900 0.010 0.000 0.980 137 G CA 0.534 45.636 45.100 0.005 0.000 0.632 137 G HN 0.569 nan 8.290 nan 0.000 0.533 138 K N 0.326 120.735 120.400 0.016 0.000 2.447 138 K HA 0.455 4.775 4.320 -0.000 0.000 0.205 138 K C 1.365 177.984 176.600 0.031 0.000 1.059 138 K CA 0.659 56.958 56.287 0.020 0.000 1.065 138 K CB 1.172 33.682 32.500 0.017 0.000 0.885 138 K HN 1.536 nan 8.250 nan 0.000 0.545 139 G N 2.044 110.867 108.800 0.038 0.000 2.542 139 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 139 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 139 G C -0.611 174.329 174.900 0.066 0.000 1.286 139 G CA -0.610 44.528 45.100 0.062 0.000 0.904 139 G HN 0.138 nan 8.290 nan 0.000 0.577 140 I N 1.115 121.751 120.570 0.110 0.000 2.478 140 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 140 I C -1.313 174.885 176.117 0.136 0.000 1.042 140 I CA -0.689 60.684 61.300 0.121 0.000 1.067 140 I CB 2.077 40.172 38.000 0.158 0.000 1.233 140 I HN 0.314 nan 8.210 nan 0.000 0.431 141 D N 7.795 128.247 120.400 0.087 0.000 2.303 141 D HA 0.564 5.204 4.640 -0.000 0.000 0.236 141 D C -0.427 175.932 176.300 0.099 0.000 1.068 141 D CA -0.034 54.010 54.000 0.074 0.000 0.830 141 D CB 2.458 43.288 40.800 0.049 0.000 1.109 141 D HN 0.301 nan 8.370 nan 0.000 0.496 142 I N 1.971 122.634 120.570 0.156 0.000 2.436 142 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 142 I C 0.020 176.278 176.117 0.235 0.000 1.010 142 I CA -0.726 60.681 61.300 0.178 0.000 1.098 142 I CB 1.749 39.868 38.000 0.198 0.000 1.266 142 I HN -0.108 nan 8.210 nan 0.000 0.434 143 K N 4.631 125.079 120.400 0.080 0.000 2.358 143 K HA 0.539 4.859 4.320 -0.000 0.000 0.260 143 K C -0.860 175.645 176.600 -0.159 0.000 0.956 143 K CA -0.469 55.798 56.287 -0.034 0.000 0.834 143 K CB 2.087 34.538 32.500 -0.081 0.000 1.102 143 K HN 0.481 nan 8.250 nan 0.000 0.431 144 S N 1.193 116.664 115.700 -0.382 0.000 2.565 144 S HA 0.527 4.997 4.470 -0.000 0.000 0.290 144 S C -0.485 173.386 174.600 -1.214 0.000 1.150 144 S CA -0.760 57.046 58.200 -0.657 0.000 1.058 144 S CB 1.395 64.240 63.200 -0.592 0.000 1.032 144 S HN 0.701 nan 8.310 nan 0.000 0.510 145 S N 1.174 116.390 115.700 -0.807 0.000 2.607 145 S HA 0.797 5.267 4.470 -0.000 0.000 0.273 145 S C -1.290 173.218 174.600 -0.153 0.000 1.148 145 S CA -1.074 56.733 58.200 -0.655 0.000 0.833 145 S CB 0.691 63.686 63.200 -0.343 0.000 1.130 145 S HN 0.601 nan 8.310 nan 0.000 0.470 146 L N -0.503 120.773 121.223 0.088 0.000 2.354 146 L HA 1.027 5.367 4.340 -0.000 0.000 0.269 146 L C -0.345 176.577 176.870 0.087 0.000 1.005 146 L CA -0.596 54.376 54.840 0.220 0.000 0.819 146 L CB 1.808 44.100 42.059 0.389 0.000 1.311 146 L HN 1.029 nan 8.230 nan 0.000 0.423 147 S N -0.813 114.930 115.700 0.071 0.000 2.607 147 S HA 0.795 5.265 4.470 -0.000 0.000 0.273 147 S C 0.377 174.995 174.600 0.030 0.000 1.148 147 S CA -0.255 57.962 58.200 0.027 0.000 0.833 147 S CB 1.182 64.379 63.200 -0.006 0.000 1.130 147 S HN 2.236 nan 8.310 nan 0.000 0.470 148 G N -0.209 108.598 108.800 0.012 0.000 2.147 148 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 148 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 148 G C -0.314 174.590 174.900 0.005 0.000 1.005 148 G CA 0.266 45.369 45.100 0.006 0.000 0.713 148 G HN 1.388 nan 8.290 nan 0.000 0.515 149 L N 2.203 123.427 121.223 0.001 0.000 2.282 149 L HA 0.686 5.026 4.340 -0.000 0.000 0.287 149 L C 0.291 177.120 176.870 -0.068 0.000 1.075 149 L CA -0.235 54.593 54.840 -0.019 0.000 0.839 149 L CB 0.762 42.815 42.059 -0.010 0.000 1.219 149 L HN 0.072 nan 8.230 nan 0.000 0.434 150 T N 5.574 120.088 114.554 -0.067 0.000 2.749 150 T HA 0.644 4.994 4.350 -0.000 0.000 0.287 150 T C -0.317 174.306 174.700 -0.129 0.000 0.970 150 T CA -0.300 61.748 62.100 -0.087 0.000 0.980 150 T CB 1.000 69.843 68.868 -0.042 0.000 0.924 150 T HN 0.534 nan 8.240 nan 0.000 0.456 151 V N 2.169 121.952 119.914 -0.218 0.000 3.102 151 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 151 V C -1.139 174.845 176.094 -0.184 0.000 1.135 151 V CA -1.225 60.900 62.300 -0.291 0.000 1.022 151 V CB 2.160 33.566 31.823 -0.695 0.000 1.056 151 V HN 0.813 nan 8.190 nan 0.000 0.436 152 L N 2.116 123.336 121.223 -0.005 0.000 2.482 152 L HA 0.733 5.073 4.340 -0.000 0.000 0.263 152 L C -0.919 176.084 176.870 0.222 0.000 0.957 152 L CA -0.500 54.395 54.840 0.092 0.000 0.836 152 L CB 2.046 44.059 42.059 -0.078 0.000 1.324 152 L HN 1.056 nan 8.230 nan 0.000 0.406 153 K N 1.340 121.853 120.400 0.189 0.000 2.316 153 K HA 0.517 4.837 4.320 -0.000 0.000 0.251 153 K C -0.122 176.416 176.600 -0.105 0.000 0.934 153 K CA -0.274 56.011 56.287 -0.003 0.000 0.802 153 K CB 1.959 34.346 32.500 -0.189 0.000 1.171 153 K HN 0.534 nan 8.250 nan 0.000 0.426 154 S N 0.578 116.214 115.700 -0.108 0.000 2.548 154 S HA 0.034 4.504 4.470 -0.000 0.000 0.215 154 S C 0.604 175.143 174.600 -0.101 0.000 0.976 154 S CA 0.202 58.315 58.200 -0.145 0.000 0.908 154 S CB 0.099 63.230 63.200 -0.115 0.000 0.781 154 S HN 0.777 nan 8.310 nan 0.000 0.519 155 T N 0.486 114.996 114.554 -0.073 0.000 2.665 155 T HA 0.445 4.795 4.350 -0.000 0.000 0.303 155 T C -1.495 173.176 174.700 -0.048 0.000 1.334 155 T CA -0.399 61.682 62.100 -0.032 0.000 1.011 155 T CB 0.502 69.370 68.868 0.000 0.000 1.573 155 T HN 0.029 nan 8.240 nan 0.000 0.492 156 N N 0.316 119.010 118.700 -0.009 0.000 2.758 156 N HA -0.118 4.622 4.740 -0.000 0.000 0.248 156 N C -1.087 174.392 175.510 -0.051 0.000 1.076 156 N CA 1.393 54.431 53.050 -0.020 0.000 0.696 156 N CB -1.219 37.237 38.487 -0.051 0.000 0.979 156 N HN 0.638 nan 8.380 nan 0.000 0.550 157 S N -0.491 115.203 115.700 -0.011 0.000 2.547 157 S HA 0.655 5.125 4.470 -0.000 0.000 0.281 157 S C -0.987 173.661 174.600 0.080 0.000 1.118 157 S CA -0.611 57.587 58.200 -0.003 0.000 0.947 157 S CB 1.357 64.532 63.200 -0.042 0.000 1.053 157 S HN 0.195 nan 8.310 nan 0.000 0.482 158 Q N 2.027 121.885 119.800 0.096 0.000 2.451 158 Q HA 0.633 4.973 4.340 -0.000 0.000 0.281 158 Q C -1.870 174.224 176.000 0.157 0.000 1.099 158 Q CA -0.831 55.057 55.803 0.142 0.000 0.806 158 Q CB 2.496 31.353 28.738 0.198 0.000 1.419 158 Q HN 0.633 nan 8.270 nan 0.000 0.427 159 F N 3.103 123.010 119.950 -0.071 0.000 3.287 159 F HA 0.407 4.934 4.527 0.000 0.000 0.379 159 F C -1.951 173.861 175.800 0.020 0.000 1.268 159 F CA -0.448 57.493 58.000 -0.100 0.000 1.220 159 F CB 0.857 39.826 39.000 -0.053 0.000 1.687 159 F HN 0.606 nan 8.300 nan 0.000 0.648 160 W N 2.989 123.957 121.300 -0.553 0.000 3.047 160 W HA 0.644 5.304 4.660 -0.001 0.000 0.341 160 W C 0.395 176.588 176.519 -0.543 0.000 1.225 160 W CA -1.380 55.581 57.345 -0.641 0.000 1.150 160 W CB 1.106 29.957 29.460 -1.014 0.000 1.470 160 W HN 1.105 nan 8.180 nan 0.000 0.578 161 G N 0.822 109.489 108.800 -0.222 0.000 2.148 161 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 161 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 161 G C -0.275 174.430 174.900 -0.325 0.000 0.981 161 G CA 0.390 45.375 45.100 -0.192 0.000 0.670 161 G HN 0.866 nan 8.290 nan 0.000 0.528 162 F N -0.855 118.888 119.950 -0.344 0.000 2.399 162 F HA 0.727 5.255 4.527 0.000 0.000 0.313 162 F C 0.896 176.641 175.800 -0.091 0.000 1.202 162 F CA -1.830 56.021 58.000 -0.247 0.000 1.192 162 F CB 0.467 39.281 39.000 -0.310 0.000 1.256 162 F HN 0.116 nan 8.300 nan 0.000 0.558 163 L N 2.326 123.654 121.223 0.175 0.000 2.499 163 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 163 L C -0.340 176.623 176.870 0.156 0.000 1.195 163 L CA 0.202 55.110 54.840 0.113 0.000 0.882 163 L CB 0.152 42.283 42.059 0.119 0.000 1.133 163 L HN 0.697 nan 8.230 nan 0.000 0.483 164 R N 4.184 124.719 120.500 0.058 0.000 2.439 164 R HA 0.435 4.775 4.340 -0.000 0.000 0.310 164 R C -1.335 175.012 176.300 0.078 0.000 0.955 164 R CA -0.783 55.360 56.100 0.071 0.000 0.853 164 R CB 1.538 31.827 30.300 -0.018 0.000 1.171 164 R HN 0.734 nan 8.270 nan 0.000 0.449 165 D N 0.393 120.863 120.400 0.115 0.000 2.958 165 D HA -0.034 4.606 4.640 -0.000 0.000 0.306 165 D C 0.604 176.951 176.300 0.078 0.000 1.226 165 D CA -0.688 53.376 54.000 0.106 0.000 1.032 165 D CB 0.121 41.014 40.800 0.157 0.000 1.400 165 D HN 0.369 nan 8.370 nan 0.000 0.587 166 E N -0.457 119.753 120.200 0.017 0.000 2.478 166 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 166 E C 0.528 176.957 176.600 -0.285 0.000 1.046 166 E CA 0.824 57.135 56.400 -0.148 0.000 0.870 166 E CB -0.515 29.043 29.700 -0.237 0.000 0.818 166 E HN 0.585 nan 8.360 nan 0.000 0.527 167 Y N 1.313 121.637 120.300 0.039 0.000 2.457 167 Y HA 0.184 4.733 4.550 -0.000 0.000 0.263 167 Y C 0.625 176.556 175.900 0.052 0.000 1.164 167 Y CA 0.228 58.352 58.100 0.040 0.000 1.274 167 Y CB 0.665 39.148 38.460 0.038 0.000 1.097 167 Y HN -0.149 nan 8.280 nan 0.000 0.523 168 T N 0.015 114.670 114.554 0.168 0.000 2.767 168 T HA 0.227 4.577 4.350 -0.000 0.000 0.288 168 T C 1.074 175.845 174.700 0.119 0.000 0.963 168 T CA -0.060 62.141 62.100 0.168 0.000 1.019 168 T CB 1.330 70.324 68.868 0.210 0.000 0.923 168 T HN 0.341 nan 8.240 nan 0.000 0.468 169 T N 0.232 114.852 114.554 0.110 0.000 2.958 169 T HA 0.221 4.571 4.350 -0.000 0.000 0.256 169 T C 0.545 175.302 174.700 0.095 0.000 0.983 169 T CA -0.452 61.695 62.100 0.078 0.000 0.924 169 T CB -0.087 68.804 68.868 0.039 0.000 1.136 169 T HN 0.308 nan 8.240 nan 0.000 0.506 170 L N 3.199 124.503 121.223 0.135 0.000 2.513 170 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 170 L C 0.004 177.044 176.870 0.284 0.000 1.187 170 L CA 0.051 54.980 54.840 0.148 0.000 0.895 170 L CB 0.140 42.240 42.059 0.068 0.000 1.147 170 L HN 0.092 nan 8.230 nan 0.000 0.483 171 K N 4.906 125.426 120.400 0.200 0.000 2.218 171 K HA 0.190 4.510 4.320 -0.000 0.000 0.276 171 K C -0.176 176.599 176.600 0.291 0.000 1.022 171 K CA -0.474 55.938 56.287 0.209 0.000 0.946 171 K CB 0.609 33.194 32.500 0.140 0.000 1.000 171 K HN 0.621 nan 8.250 nan 0.000 0.468 172 E N 1.048 121.371 120.200 0.205 0.000 2.415 172 E HA -0.018 4.332 4.350 -0.000 0.000 0.262 172 E C -0.178 176.429 176.600 0.012 0.000 1.038 172 E CA 0.525 56.960 56.400 0.059 0.000 0.921 172 E CB 0.903 30.483 29.700 -0.200 0.000 0.950 172 E HN 0.350 nan 8.360 nan 0.000 0.438 173 T N 1.749 116.225 114.554 -0.130 0.000 2.916 173 T HA 0.276 4.625 4.350 -0.000 0.000 0.305 173 T C -0.796 173.854 174.700 -0.083 0.000 1.119 173 T CA -0.651 61.478 62.100 0.049 0.000 1.008 173 T CB 0.641 69.629 68.868 0.200 0.000 1.129 173 T HN 0.559 nan 8.240 nan 0.000 0.480 174 W N 1.971 123.395 121.300 0.208 0.000 3.005 174 W HA 0.304 4.964 4.660 -0.000 0.000 0.374 174 W C 0.004 176.620 176.519 0.162 0.000 1.076 174 W CA -0.331 57.135 57.345 0.202 0.000 1.794 174 W CB 0.638 30.132 29.460 0.056 0.000 1.113 174 W HN 0.588 nan 8.180 nan 0.000 0.584 175 D N 0.925 121.511 120.400 0.310 0.000 2.419 175 D HA 0.156 4.796 4.640 -0.000 0.000 0.219 175 D C -0.559 175.857 176.300 0.193 0.000 1.349 175 D CA -0.028 54.103 54.000 0.218 0.000 0.964 175 D CB 0.968 41.889 40.800 0.203 0.000 1.463 175 D HN 0.040 nan 8.370 nan 0.000 0.573 176 R N 2.149 122.734 120.500 0.141 0.000 2.817 176 R HA 0.683 5.023 4.340 -0.000 0.000 0.268 176 R C -0.603 175.710 176.300 0.021 0.000 1.027 176 R CA -0.964 55.211 56.100 0.124 0.000 0.928 176 R CB 0.919 31.314 30.300 0.158 0.000 1.228 176 R HN 0.158 nan 8.270 nan 0.000 0.469 177 I N 1.400 121.942 120.570 -0.046 0.000 2.575 177 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 177 I C -0.515 175.566 176.117 -0.061 0.000 1.085 177 I CA -0.712 60.493 61.300 -0.159 0.000 1.403 177 I CB 1.181 38.953 38.000 -0.380 0.000 1.409 177 I HN 0.387 nan 8.210 nan 0.000 0.557 178 L N 6.287 127.471 121.223 -0.066 0.000 2.376 178 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 178 L C -0.645 176.295 176.870 0.115 0.000 0.987 178 L CA 0.253 55.108 54.840 0.025 0.000 0.828 178 L CB 1.671 43.730 42.059 -0.000 0.000 1.249 178 L HN 0.563 nan 8.230 nan 0.000 0.409 179 S N 3.014 118.770 115.700 0.094 0.000 2.541 179 S HA 0.885 5.355 4.470 -0.000 0.000 0.280 179 S C -0.948 173.674 174.600 0.037 0.000 1.112 179 S CA -0.175 58.071 58.200 0.078 0.000 0.925 179 S CB 1.555 64.791 63.200 0.061 0.000 1.067 179 S HN 0.906 nan 8.310 nan 0.000 0.479 180 T N 1.811 116.341 114.554 -0.040 0.000 2.802 180 T HA 0.480 4.830 4.350 -0.000 0.000 0.311 180 T C -2.419 172.224 174.700 -0.094 0.000 1.405 180 T CA -0.618 61.445 62.100 -0.063 0.000 1.016 180 T CB 1.421 70.262 68.868 -0.046 0.000 1.352 180 T HN 0.587 nan 8.240 nan 0.000 0.498 181 D N 2.158 122.522 120.400 -0.061 0.000 2.381 181 D HA 0.442 5.082 4.640 -0.000 0.000 0.235 181 D C -0.230 176.053 176.300 -0.029 0.000 1.068 181 D CA -0.152 53.818 54.000 -0.052 0.000 0.832 181 D CB 1.820 42.601 40.800 -0.031 0.000 1.101 181 D HN 0.302 nan 8.370 nan 0.000 0.515 182 V N 2.502 122.398 119.914 -0.029 0.000 2.488 182 V HA 0.131 4.251 4.120 -0.000 0.000 0.277 182 V C 0.310 176.428 176.094 0.039 0.000 1.046 182 V CA -0.126 62.194 62.300 0.033 0.000 0.986 182 V CB 1.392 33.242 31.823 0.045 0.000 0.989 182 V HN 0.440 nan 8.190 nan 0.000 0.475 183 D N 3.982 124.411 120.400 0.049 0.000 2.471 183 D HA 0.636 5.276 4.640 -0.000 0.000 0.245 183 D C -0.592 175.664 176.300 -0.073 0.000 1.116 183 D CA -0.186 53.813 54.000 -0.002 0.000 0.853 183 D CB 1.800 42.596 40.800 -0.007 0.000 1.123 183 D HN 0.699 nan 8.370 nan 0.000 0.540 184 A N 2.955 125.689 122.820 -0.145 0.000 2.356 184 A HA 0.690 5.010 4.320 -0.000 0.000 0.310 184 A C -0.520 176.969 177.584 -0.158 0.000 1.075 184 A CA -0.586 51.219 52.037 -0.386 0.000 0.746 184 A CB 1.519 20.202 19.000 -0.528 0.000 1.221 184 A HN 0.378 nan 8.150 nan 0.000 0.443 185 T N 2.438 116.882 114.554 -0.183 0.000 2.824 185 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 185 T C -0.946 173.730 174.700 -0.040 0.000 0.993 185 T CA -0.068 61.895 62.100 -0.227 0.000 0.967 185 T CB 0.559 69.307 68.868 -0.200 0.000 0.960 185 T HN 0.728 nan 8.240 nan 0.000 0.441 186 W N 2.297 123.503 121.300 -0.156 0.000 2.587 186 W HA 0.693 5.353 4.660 0.000 0.000 0.324 186 W C -0.369 175.999 176.519 -0.251 0.000 1.040 186 W CA -1.125 56.075 57.345 -0.241 0.000 1.222 186 W CB 0.835 30.096 29.460 -0.332 0.000 1.381 186 W HN 0.514 nan 8.180 nan 0.000 0.483 187 Q N 3.318 123.052 119.800 -0.109 0.000 2.314 187 Q HA 0.278 4.618 4.340 -0.000 0.000 0.259 187 Q C -1.112 174.812 176.000 -0.127 0.000 0.951 187 Q CA -0.642 55.107 55.803 -0.091 0.000 0.909 187 Q CB 0.942 29.654 28.738 -0.042 0.000 1.236 187 Q HN 0.711 nan 8.270 nan 0.000 0.444 188 W N 3.591 124.919 121.300 0.047 0.000 2.184 188 W HA 0.171 4.831 4.660 0.000 0.000 0.338 188 W C 0.412 176.808 176.519 -0.205 0.000 1.257 188 W CA -0.352 56.986 57.345 -0.011 0.000 1.243 188 W CB 0.573 30.091 29.460 0.098 0.000 1.122 188 W HN 0.523 nan 8.180 nan 0.000 0.585 189 K N 2.741 123.117 120.400 -0.041 0.000 2.518 189 K HA -0.109 4.211 4.320 -0.000 0.000 0.276 189 K C 0.441 176.763 176.600 -0.463 0.000 0.974 189 K CA -0.380 55.791 56.287 -0.193 0.000 0.986 189 K CB 0.398 32.810 32.500 -0.147 0.000 0.901 189 K HN 0.504 nan 8.250 nan 0.000 0.497 190 N N 2.181 120.719 118.700 -0.271 0.000 2.357 190 N HA -0.064 4.676 4.740 -0.000 0.000 0.257 190 N C -1.204 174.127 175.510 -0.299 0.000 1.250 190 N CA 0.182 53.094 53.050 -0.231 0.000 0.862 190 N CB 0.157 38.601 38.487 -0.072 0.000 1.066 190 N HN 0.352 nan 8.380 nan 0.000 0.468 191 F N 0.715 120.722 119.950 0.095 0.000 2.425 191 F HA 0.185 4.712 4.527 0.000 0.000 0.331 191 F C 1.811 177.649 175.800 0.063 0.000 1.085 191 F CA -0.863 57.192 58.000 0.091 0.000 1.028 191 F CB 1.591 40.650 39.000 0.100 0.000 1.177 191 F HN 0.522 nan 8.300 nan 0.000 0.487 192 S N 0.102 115.959 115.700 0.263 0.000 2.461 192 S HA 0.455 4.925 4.470 -0.000 0.000 0.228 192 S C 0.775 175.442 174.600 0.112 0.000 1.005 192 S CA 0.535 58.822 58.200 0.144 0.000 0.942 192 S CB -0.356 62.911 63.200 0.112 0.000 0.776 192 S HN 1.088 nan 8.310 nan 0.000 0.514 193 G N -0.186 108.688 108.800 0.125 0.000 2.323 193 G HA2 0.332 4.292 3.960 -0.000 0.000 0.291 193 G HA3 0.332 4.292 3.960 -0.000 0.000 0.291 193 G C -0.085 174.835 174.900 0.033 0.000 1.278 193 G CA -0.341 44.799 45.100 0.065 0.000 0.860 193 G HN 0.133 nan 8.290 nan 0.000 0.504 194 L N 0.215 121.436 121.223 -0.004 0.000 2.083 194 L HA -0.081 4.258 4.340 -0.000 0.000 0.209 194 L C 3.051 179.889 176.870 -0.054 0.000 1.083 194 L CA 2.165 56.982 54.840 -0.038 0.000 0.752 194 L CB -0.167 41.867 42.059 -0.042 0.000 0.899 194 L HN 0.797 nan 8.230 nan 0.000 0.433 195 Q N 0.011 119.788 119.800 -0.038 0.000 2.096 195 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 195 Q C 2.050 178.002 176.000 -0.079 0.000 0.982 195 Q CA 2.001 57.773 55.803 -0.052 0.000 0.850 195 Q CB 0.008 28.726 28.738 -0.033 0.000 0.901 195 Q HN 0.480 nan 8.270 nan 0.000 0.422 196 E N -0.784 119.388 120.200 -0.047 0.000 2.072 196 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 196 E C 1.992 178.466 176.600 -0.209 0.000 0.985 196 E CA 1.169 57.539 56.400 -0.050 0.000 0.801 196 E CB 0.178 29.958 29.700 0.134 0.000 0.750 196 E HN 0.247 nan 8.360 nan 0.000 0.452 197 V N 1.192 120.939 119.914 -0.278 0.000 2.287 197 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 197 V C 2.405 178.379 176.094 -0.201 0.000 1.053 197 V CA 2.051 64.104 62.300 -0.411 0.000 1.027 197 V CB -0.531 31.131 31.823 -0.268 0.000 0.646 197 V HN 0.261 nan 8.190 nan 0.000 0.447 198 R N 0.737 121.149 120.500 -0.146 0.000 2.105 198 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 198 R C 2.581 178.779 176.300 -0.171 0.000 1.135 198 R CA 1.722 57.754 56.100 -0.113 0.000 0.967 198 R CB -0.593 29.653 30.300 -0.090 0.000 0.861 198 R HN 0.716 nan 8.270 nan 0.000 0.442 199 S N 0.074 115.620 115.700 -0.258 0.000 2.419 199 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 199 S C 1.319 175.616 174.600 -0.505 0.000 1.016 199 S CA 0.969 58.943 58.200 -0.375 0.000 0.974 199 S CB -0.191 62.737 63.200 -0.454 0.000 0.786 199 S HN 0.403 nan 8.310 nan 0.000 0.492 200 H N 0.029 118.919 119.070 -0.299 0.000 2.594 200 H HA 0.402 4.958 4.556 -0.000 0.000 0.279 200 H C 1.823 176.761 175.328 -0.651 0.000 1.042 200 H CA 0.110 55.882 56.048 -0.460 0.000 1.177 200 H CB 0.124 29.522 29.762 -0.607 0.000 1.524 200 H HN 0.256 nan 8.280 nan 0.000 0.537 201 V N 2.077 121.826 119.914 -0.276 0.000 2.278 201 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 201 V C -0.417 175.603 176.094 -0.124 0.000 1.062 201 V CA 2.161 64.398 62.300 -0.105 0.000 1.038 201 V CB -1.104 30.726 31.823 0.013 0.000 0.646 201 V HN 0.356 nan 8.190 nan 0.000 0.447 202 P HA -0.128 nan 4.420 nan 0.000 0.220 202 P C 1.436 178.710 177.300 -0.043 0.000 1.148 202 P CA 1.219 64.294 63.100 -0.042 0.000 0.803 202 P CB -0.093 31.589 31.700 -0.030 0.000 0.782 203 K N -1.776 118.515 120.400 -0.182 0.000 2.283 203 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 203 K C 1.651 178.282 176.600 0.052 0.000 1.048 203 K CA 1.022 57.253 56.287 -0.094 0.000 0.948 203 K CB -0.450 31.966 32.500 -0.140 0.000 0.742 203 K HN 0.154 nan 8.250 nan 0.000 0.458 204 F N 2.096 122.127 119.950 0.134 0.000 2.060 204 F HA -0.147 4.380 4.527 -0.000 0.000 0.295 204 F C 2.042 178.055 175.800 0.355 0.000 1.120 204 F CA 1.152 59.293 58.000 0.235 0.000 1.205 204 F CB -0.754 38.268 39.000 0.038 0.000 0.986 204 F HN -0.028 nan 8.300 nan 0.000 0.470 205 D N 0.150 120.799 120.400 0.416 0.000 2.144 205 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 205 D C 2.321 178.870 176.300 0.414 0.000 0.984 205 D CA 1.466 55.696 54.000 0.383 0.000 0.834 205 D CB -0.661 40.285 40.800 0.243 0.000 0.955 205 D HN 0.220 nan 8.370 nan 0.000 0.465 206 A N 0.162 123.153 122.820 0.286 0.000 1.933 206 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 206 A C 2.345 180.029 177.584 0.168 0.000 1.175 206 A CA 1.975 54.131 52.037 0.198 0.000 0.628 206 A CB -0.756 18.320 19.000 0.127 0.000 0.814 206 A HN 0.222 nan 8.150 nan 0.000 0.444 207 T N -1.807 112.894 114.554 0.244 0.000 2.857 207 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 207 T C 1.466 176.120 174.700 -0.077 0.000 1.048 207 T CA 1.241 63.388 62.100 0.077 0.000 1.139 207 T CB -0.324 68.689 68.868 0.243 0.000 0.874 207 T HN 0.754 nan 8.240 nan 0.000 0.455 208 W N 2.435 123.816 121.300 0.135 0.000 2.335 208 W HA -0.124 4.537 4.660 0.000 0.000 0.311 208 W C 2.518 179.039 176.519 0.003 0.000 1.213 208 W CA 1.368 58.817 57.345 0.173 0.000 1.274 208 W CB -0.615 29.088 29.460 0.404 0.000 1.148 208 W HN 0.218 nan 8.180 nan 0.000 0.498 209 A N -0.193 122.607 122.820 -0.033 0.000 1.933 209 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 209 A C 1.914 179.290 177.584 -0.346 0.000 1.175 209 A CA 2.479 54.313 52.037 -0.339 0.000 0.628 209 A CB -1.389 17.626 19.000 0.024 0.000 0.814 209 A HN 0.354 nan 8.150 nan 0.000 0.444 210 T N 0.173 114.580 114.554 -0.246 0.000 2.737 210 T HA 0.006 4.356 4.350 -0.000 0.000 0.265 210 T C 2.255 176.752 174.700 -0.338 0.000 1.038 210 T CA 1.552 63.505 62.100 -0.245 0.000 1.144 210 T CB -0.454 68.294 68.868 -0.200 0.000 0.866 210 T HN 0.600 nan 8.240 nan 0.000 0.434 211 A N 1.582 124.092 122.820 -0.517 0.000 1.908 211 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 211 A C 2.294 179.656 177.584 -0.371 0.000 1.181 211 A CA 1.863 53.566 52.037 -0.557 0.000 0.627 211 A CB -0.589 17.756 19.000 -1.092 0.000 0.818 211 A HN 0.408 nan 8.150 nan 0.000 0.445 212 R N -0.397 119.812 120.500 -0.485 0.000 2.073 212 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 212 R C 2.299 178.448 176.300 -0.250 0.000 1.134 212 R CA 1.775 57.637 56.100 -0.398 0.000 0.952 212 R CB -0.290 29.603 30.300 -0.678 0.000 0.850 212 R HN 0.743 nan 8.270 nan 0.000 0.433 213 E N -0.228 119.819 120.200 -0.254 0.000 2.077 213 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 213 E C 1.830 178.367 176.600 -0.105 0.000 0.989 213 E CA 1.450 57.758 56.400 -0.154 0.000 0.800 213 E CB 0.120 29.736 29.700 -0.140 0.000 0.746 213 E HN 0.215 nan 8.360 nan 0.000 0.452 214 V N 0.913 120.755 119.914 -0.119 0.000 2.343 214 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 214 V C 2.394 178.466 176.094 -0.036 0.000 1.051 214 V CA 2.145 64.398 62.300 -0.079 0.000 1.036 214 V CB -0.708 31.057 31.823 -0.097 0.000 0.654 214 V HN 0.387 nan 8.190 nan 0.000 0.451 215 T N 0.497 115.037 114.554 -0.023 0.000 2.708 215 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 215 T C 1.876 176.598 174.700 0.038 0.000 1.037 215 T CA 1.695 63.816 62.100 0.036 0.000 1.146 215 T CB -0.302 68.610 68.868 0.074 0.000 0.865 215 T HN 0.294 nan 8.240 nan 0.000 0.435 216 L N 0.566 121.790 121.223 0.001 0.000 2.027 216 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 216 L C 2.726 179.642 176.870 0.077 0.000 1.074 216 L CA 1.406 56.265 54.840 0.032 0.000 0.745 216 L CB -0.475 41.576 42.059 -0.013 0.000 0.898 216 L HN 0.204 nan 8.230 nan 0.000 0.433 217 K N -0.294 120.122 120.400 0.027 0.000 2.057 217 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 217 K C 2.002 178.618 176.600 0.026 0.000 1.050 217 K CA 1.808 58.107 56.287 0.020 0.000 0.935 217 K CB -0.006 32.489 32.500 -0.009 0.000 0.715 217 K HN 0.207 nan 8.250 nan 0.000 0.439 218 T N 0.724 115.293 114.554 0.025 0.000 2.777 218 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 218 T C 1.373 176.091 174.700 0.031 0.000 1.040 218 T CA 1.253 63.359 62.100 0.009 0.000 1.141 218 T CB -0.352 68.507 68.868 -0.015 0.000 0.868 218 T HN 0.275 nan 8.240 nan 0.000 0.444 219 F N 2.265 122.180 119.950 -0.058 0.000 2.102 219 F HA -0.019 4.508 4.527 0.000 0.000 0.298 219 F C 2.449 178.225 175.800 -0.041 0.000 1.105 219 F CA 1.136 59.103 58.000 -0.054 0.000 1.239 219 F CB -0.580 38.392 39.000 -0.048 0.000 0.991 219 F HN 0.138 nan 8.300 nan 0.000 0.474 220 A N -0.380 122.478 122.820 0.063 0.000 1.930 220 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 220 A C 2.071 179.602 177.584 -0.088 0.000 1.175 220 A CA 1.838 53.864 52.037 -0.019 0.000 0.627 220 A CB -0.634 18.406 19.000 0.067 0.000 0.815 220 A HN 0.571 nan 8.150 nan 0.000 0.443 221 E N -0.708 119.455 120.200 -0.062 0.000 2.364 221 E HA 0.005 4.355 4.350 -0.000 0.000 0.196 221 E C -0.307 176.253 176.600 -0.066 0.000 0.990 221 E CA -0.115 56.253 56.400 -0.053 0.000 0.886 221 E CB 0.131 29.816 29.700 -0.026 0.000 0.866 221 E HN 0.504 nan 8.360 nan 0.000 0.493 222 D N 1.364 121.710 120.400 -0.091 0.000 2.383 222 D HA -0.016 4.624 4.640 -0.000 0.000 0.252 222 D C -0.503 175.742 176.300 -0.093 0.000 1.166 222 D CA 0.152 54.104 54.000 -0.080 0.000 0.879 222 D CB 0.348 41.099 40.800 -0.082 0.000 1.164 222 D HN -0.100 nan 8.370 nan 0.000 0.462 223 N N 2.682 121.355 118.700 -0.045 0.000 2.508 223 N HA 0.043 4.783 4.740 -0.000 0.000 0.253 223 N C -0.732 174.768 175.510 -0.017 0.000 1.145 223 N CA -0.310 52.727 53.050 -0.023 0.000 0.973 223 N CB 0.218 38.719 38.487 0.023 0.000 1.305 223 N HN 0.172 nan 8.380 nan 0.000 0.506 224 S N 2.663 118.332 115.700 -0.052 0.000 2.510 224 S HA 0.220 4.690 4.470 -0.000 0.000 0.279 224 S C 1.204 175.791 174.600 -0.021 0.000 1.284 224 S CA -0.484 57.684 58.200 -0.054 0.000 1.059 224 S CB 0.860 64.001 63.200 -0.099 0.000 0.901 224 S HN 0.651 nan 8.310 nan 0.000 0.491 225 A N 4.067 126.865 122.820 -0.038 0.000 2.123 225 A HA 0.398 4.718 4.320 -0.000 0.000 0.214 225 A C 0.781 178.355 177.584 -0.016 0.000 1.152 225 A CA 0.687 52.670 52.037 -0.089 0.000 0.728 225 A CB -0.379 18.532 19.000 -0.148 0.000 0.814 225 A HN 1.548 nan 8.150 nan 0.000 0.464 226 S N -4.006 111.706 115.700 0.019 0.000 2.686 226 S HA 0.225 4.695 4.470 -0.000 0.000 0.273 226 S C 0.332 174.913 174.600 -0.032 0.000 1.060 226 S CA -0.047 58.183 58.200 0.050 0.000 0.845 226 S CB 0.363 63.641 63.200 0.130 0.000 1.086 226 S HN 0.314 nan 8.310 nan 0.000 0.461 227 V N 1.660 121.524 119.914 -0.082 0.000 2.343 227 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 227 V C 2.749 178.821 176.094 -0.037 0.000 1.051 227 V CA 2.565 64.830 62.300 -0.058 0.000 1.036 227 V CB -1.288 30.489 31.823 -0.076 0.000 0.654 227 V HN 0.881 nan 8.190 nan 0.000 0.451 228 Q N 0.418 120.200 119.800 -0.030 0.000 2.077 228 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 228 Q C 2.334 178.340 176.000 0.010 0.000 0.989 228 Q CA 2.371 58.172 55.803 -0.005 0.000 0.853 228 Q CB -0.723 28.014 28.738 -0.001 0.000 0.907 228 Q HN 0.668 nan 8.270 nan 0.000 0.418 229 A N -0.494 122.324 122.820 -0.003 0.000 1.929 229 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 229 A C 2.229 179.828 177.584 0.025 0.000 1.176 229 A CA 1.724 53.765 52.037 0.005 0.000 0.628 229 A CB -0.746 18.239 19.000 -0.025 0.000 0.816 229 A HN 0.379 nan 8.150 nan 0.000 0.444 230 T N 0.830 115.376 114.554 -0.014 0.000 2.777 230 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 230 T C 2.011 176.660 174.700 -0.085 0.000 1.040 230 T CA 1.904 63.981 62.100 -0.039 0.000 1.141 230 T CB -0.418 68.422 68.868 -0.047 0.000 0.868 230 T HN 0.743 nan 8.240 nan 0.000 0.444 231 M N -0.157 119.373 119.600 -0.116 0.000 2.229 231 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 231 M C 2.200 178.365 176.300 -0.225 0.000 1.063 231 M CA 1.567 56.686 55.300 -0.301 0.000 1.114 231 M CB -0.803 31.639 32.600 -0.264 0.000 1.387 231 M HN 0.155 nan 8.290 nan 0.000 0.420 232 Y N 1.677 121.891 120.300 -0.143 0.000 2.181 232 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 232 Y C 2.063 177.917 175.900 -0.077 0.000 1.146 232 Y CA 1.937 59.989 58.100 -0.079 0.000 1.164 232 Y CB -0.163 38.268 38.460 -0.047 0.000 0.982 232 Y HN 0.235 nan 8.280 nan 0.000 0.515 233 K N -0.396 119.994 120.400 -0.016 0.000 2.103 233 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 233 K C 2.071 178.579 176.600 -0.154 0.000 1.048 233 K CA 2.067 58.309 56.287 -0.074 0.000 0.930 233 K CB -0.277 32.214 32.500 -0.015 0.000 0.716 233 K HN 0.420 nan 8.250 nan 0.000 0.444 234 M N 0.305 119.791 119.600 -0.190 0.000 2.067 234 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 234 M C 2.500 178.743 176.300 -0.095 0.000 1.069 234 M CA 1.732 56.931 55.300 -0.168 0.000 1.117 234 M CB -0.406 31.988 32.600 -0.343 0.000 1.334 234 M HN 0.209 nan 8.290 nan 0.000 0.407 235 A N -0.065 122.687 122.820 -0.114 0.000 1.902 235 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 235 A C 1.979 179.454 177.584 -0.182 0.000 1.181 235 A CA 2.014 54.035 52.037 -0.027 0.000 0.623 235 A CB -0.840 18.145 19.000 -0.025 0.000 0.818 235 A HN 0.569 nan 8.150 nan 0.000 0.443 236 E N -0.321 119.669 120.200 -0.350 0.000 2.058 236 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 236 E C 2.200 178.697 176.600 -0.172 0.000 0.997 236 E CA 1.634 57.844 56.400 -0.315 0.000 0.801 236 E CB -0.165 29.309 29.700 -0.377 0.000 0.746 236 E HN 0.773 nan 8.360 nan 0.000 0.450 237 Q N 0.014 119.728 119.800 -0.143 0.000 2.084 237 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 237 Q C 2.358 178.289 176.000 -0.115 0.000 0.978 237 Q CA 1.488 57.227 55.803 -0.107 0.000 0.844 237 Q CB -0.094 28.589 28.738 -0.091 0.000 0.898 237 Q HN 0.413 nan 8.270 nan 0.000 0.426 238 I N 0.608 121.102 120.570 -0.126 0.000 2.226 238 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 238 I C 2.138 178.156 176.117 -0.166 0.000 1.100 238 I CA 1.112 62.310 61.300 -0.171 0.000 1.374 238 I CB -0.246 37.638 38.000 -0.192 0.000 1.057 238 I HN 0.204 nan 8.210 nan 0.000 0.413 239 L N 0.461 121.602 121.223 -0.136 0.000 2.131 239 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 239 L C 2.755 179.567 176.870 -0.097 0.000 1.092 239 L CA 1.156 55.925 54.840 -0.118 0.000 0.759 239 L CB -0.617 41.382 42.059 -0.101 0.000 0.903 239 L HN 0.257 nan 8.230 nan 0.000 0.435 240 A N -0.072 122.693 122.820 -0.091 0.000 2.014 240 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 240 A C 2.280 179.826 177.584 -0.064 0.000 1.163 240 A CA 1.092 53.089 52.037 -0.067 0.000 0.652 240 A CB -0.267 18.697 19.000 -0.061 0.000 0.808 240 A HN 0.356 nan 8.150 nan 0.000 0.449 241 R N -1.765 118.684 120.500 -0.084 0.000 2.312 241 R HA 0.118 4.458 4.340 -0.000 0.000 0.205 241 R C 0.046 176.303 176.300 -0.072 0.000 0.904 241 R CA 0.341 56.396 56.100 -0.075 0.000 1.052 241 R CB 0.307 30.552 30.300 -0.091 0.000 1.014 241 R HN 0.413 nan 8.270 nan 0.000 0.503 242 Q N 0.435 120.181 119.800 -0.091 0.000 2.444 242 Q HA 0.112 4.452 4.340 -0.000 0.000 0.251 242 Q C -0.104 175.855 176.000 -0.068 0.000 0.939 242 Q CA -0.199 55.560 55.803 -0.075 0.000 0.740 242 Q CB 1.326 29.983 28.738 -0.136 0.000 1.308 242 Q HN -0.147 nan 8.270 nan 0.000 0.461 243 Q N 2.886 122.676 119.800 -0.017 0.000 2.369 243 Q HA -0.003 4.337 4.340 -0.000 0.000 0.206 243 Q C 0.523 176.525 176.000 0.002 0.000 0.963 243 Q CA 0.552 56.349 55.803 -0.010 0.000 0.894 243 Q CB 0.357 29.100 28.738 0.009 0.000 0.965 243 Q HN 0.560 nan 8.270 nan 0.000 0.475 244 L N 0.233 121.483 121.223 0.044 0.000 2.554 244 L HA 0.044 4.384 4.340 -0.000 0.000 0.226 244 L C 0.489 177.384 176.870 0.043 0.000 1.137 244 L CA 0.288 55.197 54.840 0.116 0.000 0.863 244 L CB -0.184 42.057 42.059 0.304 0.000 0.985 244 L HN 0.052 nan 8.230 nan 0.000 0.451 245 I N -0.295 120.183 120.570 -0.152 0.000 2.395 245 I HA 0.058 4.228 4.170 -0.000 0.000 0.289 245 I C 1.475 177.515 176.117 -0.129 0.000 1.023 245 I CA 0.240 61.381 61.300 -0.265 0.000 1.350 245 I CB 0.990 38.779 38.000 -0.351 0.000 1.409 245 I HN 0.250 nan 8.210 nan 0.000 0.507 246 E N 2.999 123.138 120.200 -0.101 0.000 2.127 246 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 246 E C 0.113 176.683 176.600 -0.050 0.000 0.964 246 E CA 0.731 57.095 56.400 -0.059 0.000 0.832 246 E CB 0.498 30.172 29.700 -0.043 0.000 0.790 246 E HN 0.793 nan 8.360 nan 0.000 0.465 247 T N -1.896 112.626 114.554 -0.053 0.000 2.868 247 T HA 0.571 4.921 4.350 -0.000 0.000 0.306 247 T C -0.737 173.952 174.700 -0.019 0.000 1.224 247 T CA -0.897 61.185 62.100 -0.029 0.000 1.012 247 T CB 2.229 71.088 68.868 -0.014 0.000 1.221 247 T HN -0.166 nan 8.240 nan 0.000 0.499 248 V N 2.048 121.964 119.914 0.002 0.000 2.588 248 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 248 V C -0.643 175.475 176.094 0.039 0.000 1.042 248 V CA -0.842 61.474 62.300 0.027 0.000 0.877 248 V CB 1.717 33.563 31.823 0.039 0.000 0.996 248 V HN 1.058 nan 8.190 nan 0.000 0.425 249 E N 4.105 124.299 120.200 -0.009 0.000 2.210 249 E HA 0.629 4.979 4.350 -0.000 0.000 0.266 249 E C -1.919 174.647 176.600 -0.056 0.000 0.883 249 E CA -0.783 55.626 56.400 0.015 0.000 0.761 249 E CB 2.403 32.098 29.700 -0.008 0.000 1.156 249 E HN 0.554 nan 8.360 nan 0.000 0.412 250 Y N 0.720 121.038 120.300 0.030 0.000 2.429 250 Y HA 0.370 4.920 4.550 0.000 0.000 0.342 250 Y C 0.024 175.933 175.900 0.016 0.000 1.004 250 Y CA -0.653 57.464 58.100 0.028 0.000 1.075 250 Y CB 2.614 41.090 38.460 0.027 0.000 1.214 250 Y HN 0.526 nan 8.280 nan 0.000 0.455 251 S N 4.660 120.455 115.700 0.158 0.000 2.756 251 S HA 0.662 5.132 4.470 -0.000 0.000 0.303 251 S C -1.672 172.980 174.600 0.087 0.000 1.135 251 S CA -0.560 57.694 58.200 0.090 0.000 1.066 251 S CB 0.012 63.233 63.200 0.035 0.000 1.008 251 S HN 0.605 nan 8.310 nan 0.000 0.482 252 L N 6.778 128.041 121.223 0.067 0.000 2.372 252 L HA 0.555 4.895 4.340 -0.000 0.000 0.274 252 L C -2.313 174.553 176.870 -0.007 0.000 0.988 252 L CA -2.175 52.688 54.840 0.038 0.000 0.833 252 L CB 2.380 44.464 42.059 0.041 0.000 1.236 252 L HN 0.465 nan 8.230 nan 0.000 0.410 253 P HA 0.078 nan 4.420 nan 0.000 0.274 253 P C -1.074 176.166 177.300 -0.101 0.000 1.231 253 P CA -0.454 62.608 63.100 -0.062 0.000 0.790 253 P CB 1.060 32.722 31.700 -0.062 0.000 0.951 254 N N 2.088 120.681 118.700 -0.178 0.000 2.546 254 N HA 0.120 4.860 4.740 -0.000 0.000 0.238 254 N C -0.769 174.417 175.510 -0.539 0.000 0.984 254 N CA -0.308 52.573 53.050 -0.282 0.000 0.935 254 N CB 0.133 38.464 38.487 -0.260 0.000 1.122 254 N HN 0.151 nan 8.380 nan 0.000 0.510 255 K N 3.518 123.744 120.400 -0.290 0.000 2.250 255 K HA 0.175 4.495 4.320 -0.000 0.000 0.285 255 K C -0.355 176.175 176.600 -0.116 0.000 1.097 255 K CA -0.551 55.608 56.287 -0.213 0.000 0.913 255 K CB 0.437 32.922 32.500 -0.026 0.000 1.179 255 K HN 0.492 nan 8.250 nan 0.000 0.462 256 H N 2.219 121.290 119.070 0.002 0.000 2.683 256 H HA 0.059 4.615 4.556 -0.000 0.000 0.339 256 H C -0.578 174.720 175.328 -0.050 0.000 1.081 256 H CA 0.239 56.323 56.048 0.060 0.000 1.432 256 H CB 0.386 30.162 29.762 0.023 0.000 1.462 256 H HN 0.382 nan 8.280 nan 0.000 0.557 257 Y N 2.401 122.814 120.300 0.190 0.000 2.328 257 Y HA 0.176 4.726 4.550 -0.000 0.000 0.333 257 Y C -0.350 175.863 175.900 0.523 0.000 0.958 257 Y CA -0.683 57.537 58.100 0.199 0.000 1.167 257 Y CB 0.654 39.143 38.460 0.049 0.000 1.151 257 Y HN 0.394 nan 8.280 nan 0.000 0.470 258 F N 2.001 122.171 119.950 0.366 0.000 2.399 258 F HA 0.314 4.841 4.527 -0.000 0.000 0.334 258 F C 0.825 176.822 175.800 0.327 0.000 1.097 258 F CA -1.808 56.374 58.000 0.303 0.000 1.076 258 F CB 0.903 39.992 39.000 0.150 0.000 1.162 258 F HN 0.469 nan 8.300 nan 0.000 0.495 259 E N 2.729 123.132 120.200 0.338 0.000 2.418 259 E HA 0.151 4.501 4.350 -0.000 0.000 0.261 259 E C -0.655 175.945 176.600 0.001 0.000 1.070 259 E CA 0.243 56.595 56.400 -0.081 0.000 0.931 259 E CB 0.855 30.502 29.700 -0.088 0.000 0.954 259 E HN 0.365 nan 8.360 nan 0.000 0.439 260 I N 2.268 122.783 120.570 -0.092 0.000 2.382 260 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 260 I C -0.193 175.932 176.117 0.014 0.000 1.007 260 I CA -0.727 60.585 61.300 0.021 0.000 1.142 260 I CB 1.317 39.343 38.000 0.043 0.000 1.289 260 I HN 0.343 nan 8.210 nan 0.000 0.453 261 D N 7.323 127.771 120.400 0.080 0.000 2.339 261 D HA 0.169 4.809 4.640 -0.000 0.000 0.256 261 D C 0.316 176.712 176.300 0.160 0.000 1.214 261 D CA 0.262 54.320 54.000 0.097 0.000 0.877 261 D CB 1.171 42.048 40.800 0.129 0.000 1.111 261 D HN 0.492 nan 8.370 nan 0.000 0.478 262 L N 3.031 124.239 121.223 -0.026 0.000 2.857 262 L HA 0.015 4.355 4.340 -0.000 0.000 0.249 262 L C 2.146 178.738 176.870 -0.463 0.000 1.172 262 L CA -0.108 54.546 54.840 -0.311 0.000 0.980 262 L CB 0.106 42.005 42.059 -0.267 0.000 1.299 262 L HN 0.338 nan 8.230 nan 0.000 0.535 263 S N 0.207 115.807 115.700 -0.166 0.000 2.419 263 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 263 S C 1.761 176.319 174.600 -0.071 0.000 1.016 263 S CA 0.538 58.682 58.200 -0.094 0.000 0.974 263 S CB -0.509 62.696 63.200 0.008 0.000 0.786 263 S HN 0.702 nan 8.310 nan 0.000 0.492 264 W N 1.735 123.063 121.300 0.048 0.000 2.468 264 W HA 0.091 4.751 4.660 -0.000 0.000 0.262 264 W C 0.699 177.261 176.519 0.073 0.000 1.241 264 W CA 0.559 57.934 57.345 0.049 0.000 1.232 264 W CB -1.094 28.396 29.460 0.049 0.000 1.124 264 W HN 0.498 nan 8.180 nan 0.000 0.597 265 H N 1.891 120.525 119.070 -0.726 0.000 2.690 265 H HA 0.250 4.806 4.556 -0.000 0.000 0.280 265 H C 0.548 175.678 175.328 -0.329 0.000 1.138 265 H CA -0.514 55.160 56.048 -0.624 0.000 1.241 265 H CB -0.053 29.005 29.762 -1.173 0.000 1.394 265 H HN -0.006 nan 8.280 nan 0.000 0.489 266 K N 3.611 123.762 120.400 -0.415 0.000 3.069 266 K HA -0.218 4.102 4.320 -0.000 0.000 0.267 266 K C 0.878 177.381 176.600 -0.163 0.000 1.082 266 K CA 0.715 56.825 56.287 -0.294 0.000 0.782 266 K CB -1.572 30.703 32.500 -0.374 0.000 1.230 266 K HN 1.092 nan 8.250 nan 0.000 0.488 267 G N 0.141 108.864 108.800 -0.129 0.000 2.225 267 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 267 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 267 G C 0.047 174.896 174.900 -0.085 0.000 1.024 267 G CA 0.226 45.276 45.100 -0.083 0.000 0.784 267 G HN 0.236 nan 8.290 nan 0.000 0.507 268 L N 0.442 121.594 121.223 -0.118 0.000 2.499 268 L HA 0.311 4.651 4.340 -0.000 0.000 0.273 268 L C 0.494 177.313 176.870 -0.085 0.000 1.195 268 L CA 0.272 55.054 54.840 -0.096 0.000 0.882 268 L CB 0.734 42.726 42.059 -0.113 0.000 1.133 268 L HN 0.284 nan 8.230 nan 0.000 0.483 269 Q N 4.197 123.963 119.800 -0.057 0.000 2.368 269 Q HA 0.241 4.581 4.340 -0.000 0.000 0.256 269 Q C -0.250 175.723 176.000 -0.046 0.000 0.980 269 Q CA 0.037 55.814 55.803 -0.044 0.000 0.887 269 Q CB 0.980 29.702 28.738 -0.027 0.000 1.221 269 Q HN 0.576 nan 8.270 nan 0.000 0.458 270 N N 0.949 119.614 118.700 -0.058 0.000 2.301 270 N HA 0.015 4.755 4.740 -0.000 0.000 0.247 270 N C -1.164 174.279 175.510 -0.112 0.000 1.347 270 N CA 0.087 53.087 53.050 -0.083 0.000 0.844 270 N CB 0.884 39.312 38.487 -0.099 0.000 1.332 270 N HN 0.500 nan 8.380 nan 0.000 0.494 271 T N -4.037 110.480 114.554 -0.063 0.000 2.930 271 T HA 0.769 5.119 4.350 -0.000 0.000 0.290 271 T C 1.024 175.724 174.700 0.001 0.000 1.052 271 T CA -0.099 61.973 62.100 -0.047 0.000 1.017 271 T CB 1.631 70.489 68.868 -0.017 0.000 1.137 271 T HN 0.216 nan 8.240 nan 0.000 0.511 272 G N 2.184 111.008 108.800 0.039 0.000 2.651 272 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.315 272 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.315 272 G C 0.704 175.655 174.900 0.085 0.000 1.258 272 G CA 0.736 45.883 45.100 0.078 0.000 1.002 272 G HN 0.900 nan 8.290 nan 0.000 0.551 273 K N 1.299 121.739 120.400 0.065 0.000 2.360 273 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 273 K C 2.009 178.642 176.600 0.055 0.000 1.046 273 K CA 1.627 57.952 56.287 0.063 0.000 0.945 273 K CB -0.377 32.147 32.500 0.040 0.000 0.750 273 K HN 0.535 nan 8.250 nan 0.000 0.464 274 N N -0.013 118.709 118.700 0.036 0.000 2.280 274 N HA 0.121 4.861 4.740 -0.000 0.000 0.192 274 N C -0.541 174.976 175.510 0.012 0.000 1.109 274 N CA -0.074 52.989 53.050 0.021 0.000 0.855 274 N CB 0.542 39.030 38.487 0.001 0.000 0.974 274 N HN 0.047 nan 8.380 nan 0.000 0.482 275 A N 0.878 123.709 122.820 0.018 0.000 2.491 275 A HA 0.109 4.429 4.320 -0.000 0.000 0.261 275 A C 0.663 178.299 177.584 0.086 0.000 1.101 275 A CA 0.218 52.214 52.037 -0.068 0.000 0.772 275 A CB 0.266 19.181 19.000 -0.141 0.000 1.043 275 A HN 0.311 nan 8.150 nan 0.000 0.501 276 E N 1.508 121.727 120.200 0.031 0.000 2.399 276 E HA 0.144 4.494 4.350 -0.000 0.000 0.206 276 E C -0.612 176.132 176.600 0.241 0.000 0.812 276 E CA 0.178 56.680 56.400 0.170 0.000 1.138 276 E CB 0.862 30.616 29.700 0.091 0.000 1.140 276 E HN 0.489 nan 8.360 nan 0.000 0.536 277 V N 2.224 122.179 119.914 0.069 0.000 2.417 277 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 277 V C -0.890 175.234 176.094 0.050 0.000 1.024 277 V CA -0.388 61.993 62.300 0.135 0.000 0.861 277 V CB 0.772 32.632 31.823 0.061 0.000 0.985 277 V HN 0.035 nan 8.190 nan 0.000 0.436 278 F N 1.904 121.938 119.950 0.140 0.000 2.611 278 F HA 0.799 5.326 4.527 -0.000 0.000 0.324 278 F C 0.356 176.252 175.800 0.160 0.000 1.061 278 F CA -0.921 57.191 58.000 0.186 0.000 0.954 278 F CB 1.949 41.109 39.000 0.267 0.000 1.301 278 F HN 0.468 nan 8.300 nan 0.000 0.482 279 A N 2.786 125.809 122.820 0.338 0.000 2.273 279 A HA 0.692 5.012 4.320 -0.000 0.000 0.320 279 A C -2.765 174.809 177.584 -0.017 0.000 1.358 279 A CA -1.736 50.389 52.037 0.146 0.000 0.910 279 A CB -0.165 18.907 19.000 0.120 0.000 1.159 279 A HN 0.333 nan 8.150 nan 0.000 0.526 280 P HA 0.149 nan 4.420 nan 0.000 0.268 280 P C -0.712 176.315 177.300 -0.456 0.000 1.204 280 P CA 0.133 62.827 63.100 -0.676 0.000 0.768 280 P CB 0.587 31.884 31.700 -0.671 0.000 0.842 281 Q N 1.693 121.174 119.800 -0.531 0.000 2.314 281 Q HA 0.232 4.572 4.340 -0.000 0.000 0.259 281 Q C 0.851 176.680 176.000 -0.285 0.000 0.951 281 Q CA -0.133 55.417 55.803 -0.421 0.000 0.909 281 Q CB 1.417 29.788 28.738 -0.611 0.000 1.236 281 Q HN 0.373 nan 8.270 nan 0.000 0.444 282 S N 1.953 117.535 115.700 -0.196 0.000 2.406 282 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 282 S C 0.235 174.775 174.600 -0.100 0.000 1.020 282 S CA 1.351 59.472 58.200 -0.133 0.000 0.965 282 S CB 0.110 63.254 63.200 -0.094 0.000 0.798 282 S HN 0.797 nan 8.310 nan 0.000 0.488 283 D N -0.879 119.466 120.400 -0.091 0.000 2.653 283 D HA 0.466 5.106 4.640 -0.000 0.000 0.258 283 D C -3.131 173.148 176.300 -0.035 0.000 1.252 283 D CA -1.521 52.452 54.000 -0.046 0.000 0.777 283 D CB 0.262 41.044 40.800 -0.030 0.000 1.339 283 D HN -0.123 nan 8.370 nan 0.000 0.422 284 P HA 0.290 nan 4.420 nan 0.000 0.277 284 P C -0.953 176.405 177.300 0.097 0.000 1.276 284 P CA -0.604 62.521 63.100 0.042 0.000 0.788 284 P CB 0.297 32.029 31.700 0.054 0.000 1.114 285 N N -2.063 116.686 118.700 0.082 0.000 2.277 285 N HA 0.326 5.066 4.740 -0.000 0.000 0.286 285 N C -0.210 175.350 175.510 0.084 0.000 1.140 285 N CA -0.737 52.351 53.050 0.063 0.000 0.799 285 N CB 1.609 40.051 38.487 -0.075 0.000 1.596 285 N HN 0.471 nan 8.380 nan 0.000 0.473 286 G N 0.127 109.001 108.800 0.123 0.000 2.554 286 G HA2 0.376 4.336 3.960 -0.000 0.000 0.238 286 G HA3 0.376 4.336 3.960 -0.000 0.000 0.238 286 G C -0.748 174.134 174.900 -0.029 0.000 1.259 286 G CA -0.177 44.951 45.100 0.046 0.000 0.843 286 G HN 0.530 nan 8.290 nan 0.000 0.582 287 L N 2.340 123.551 121.223 -0.020 0.000 2.482 287 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 287 L C -1.196 175.665 176.870 -0.016 0.000 0.967 287 L CA -0.808 54.019 54.840 -0.021 0.000 0.851 287 L CB 1.749 43.801 42.059 -0.011 0.000 1.242 287 L HN 0.337 nan 8.230 nan 0.000 0.404 288 I N 4.286 124.849 120.570 -0.012 0.000 2.436 288 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 288 I C -0.351 175.781 176.117 0.025 0.000 1.010 288 I CA -0.622 60.676 61.300 -0.003 0.000 1.098 288 I CB 1.666 39.654 38.000 -0.020 0.000 1.266 288 I HN 0.618 nan 8.210 nan 0.000 0.434 289 K N 4.910 125.330 120.400 0.033 0.000 2.375 289 K HA 0.829 5.149 4.320 -0.000 0.000 0.249 289 K C -1.027 175.614 176.600 0.068 0.000 0.942 289 K CA -0.579 55.741 56.287 0.056 0.000 0.806 289 K CB 2.910 35.432 32.500 0.038 0.000 1.227 289 K HN 0.862 nan 8.250 nan 0.000 0.430 290 C N -1.031 118.329 119.300 0.100 0.000 3.171 290 C HA 0.629 5.089 4.460 -0.000 0.000 0.336 290 C C -0.936 174.124 174.990 0.116 0.000 1.198 290 C CA -0.595 58.486 59.018 0.106 0.000 1.319 290 C CB 1.252 29.070 27.740 0.129 0.000 1.682 290 C HN 0.742 nan 8.230 nan 0.000 0.497 291 T N 2.774 117.383 114.554 0.092 0.000 2.786 291 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 291 T C -0.411 174.340 174.700 0.085 0.000 0.992 291 T CA -0.315 61.830 62.100 0.075 0.000 0.954 291 T CB 1.390 70.284 68.868 0.043 0.000 0.934 291 T HN 0.813 nan 8.240 nan 0.000 0.440 292 V N 2.840 122.799 119.914 0.076 0.000 2.459 292 V HA 0.870 4.990 4.120 -0.000 0.000 0.295 292 V C 0.650 176.759 176.094 0.024 0.000 1.029 292 V CA -0.457 61.881 62.300 0.064 0.000 0.874 292 V CB 1.677 33.500 31.823 -0.001 0.000 0.985 292 V HN 1.030 nan 8.190 nan 0.000 0.438 293 G N 3.839 112.657 108.800 0.030 0.000 3.140 293 G HA2 0.636 4.596 3.960 -0.000 0.000 0.271 293 G HA3 0.636 4.596 3.960 -0.000 0.000 0.271 293 G C -0.938 173.967 174.900 0.008 0.000 1.370 293 G CA -1.072 44.033 45.100 0.008 0.000 1.014 293 G HN 0.559 nan 8.290 nan 0.000 0.541 294 R N 0.224 120.725 120.500 0.001 0.000 2.404 294 R HA 0.489 4.829 4.340 -0.000 0.000 0.291 294 R C 0.480 176.788 176.300 0.013 0.000 1.025 294 R CA -0.343 55.758 56.100 0.002 0.000 0.991 294 R CB 1.317 31.612 30.300 -0.008 0.000 1.053 294 R HN 0.501 nan 8.270 nan 0.000 0.479 295 S N 0.000 115.711 115.700 0.019 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.213 58.200 0.021 0.000 1.107 295 S CB 0.000 63.212 63.200 0.021 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517