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 9ldt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLKDQLIHN LLKEEHXVPH XNKITVVGVG AVGMACAISI LMKELADEIA DATA SEQUENCE LVDVMEDKLK GEMMDLQHGS LFLRTPKIVS GXKDYNVTAN SRLVVITAGA DATA SEQUENCE RQQXEGESRL NLVQRNVNIF KFIIPNIVKY SNCKLLVVSN PVDILTYVAW DATA SEQUENCE KISGFPKNRV IGSGCNLDSA RFRYLMGERL GVHPLSCHGW ILGEHGDSSV DATA SEQUENCE PVWSGVNVSK NLHPELGTDA DKEHWKAVHK EVVDSAYEVI KLKGYTSWAI DATA SEQUENCE GLSVADLAES IMKNLRRVHP ISTMIKGLYG IKENVFLSVP CILGQNGISX DATA SEQUENCE DVVKVTLTPE EEAHLKKSAD TLWGIQKELQ F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -1.497 113.059 114.554 0.005 0.000 2.898 2 T HA 0.394 4.753 4.350 0.017 0.000 0.301 2 T C 1.352 176.054 174.700 0.004 0.000 1.049 2 T CA 0.324 62.426 62.100 0.003 0.000 1.095 2 T CB 0.691 69.560 68.868 0.002 0.000 0.976 2 T HN 0.933 nan 8.240 nan 0.000 0.539 3 L N 2.235 123.459 121.223 0.002 0.000 1.971 3 L HA -0.052 4.298 4.340 0.017 0.000 0.215 3 L C 2.584 179.456 176.870 0.003 0.000 1.072 3 L CA 2.031 56.872 54.840 0.002 0.000 0.758 3 L CB -1.527 40.532 42.059 0.000 0.000 0.889 3 L HN 0.936 nan 8.230 nan 0.000 0.433 4 K N -0.504 119.897 120.400 0.002 0.000 2.127 4 K HA -0.249 4.080 4.320 0.017 0.000 0.212 4 K C 1.769 178.372 176.600 0.005 0.000 1.050 4 K CA 2.208 58.496 56.287 0.001 0.000 0.929 4 K CB -0.248 32.250 32.500 -0.003 0.000 0.715 4 K HN 0.532 nan 8.250 nan 0.000 0.457 5 D N -0.397 120.007 120.400 0.007 0.000 2.249 5 D HA -0.080 4.570 4.640 0.017 0.000 0.205 5 D C 1.790 178.105 176.300 0.025 0.000 0.962 5 D CA 0.864 54.872 54.000 0.014 0.000 0.860 5 D CB 0.152 40.958 40.800 0.011 0.000 0.955 5 D HN 0.349 nan 8.370 nan 0.000 0.505 6 Q N -0.054 119.757 119.800 0.019 0.000 2.245 6 Q HA -0.014 4.336 4.340 0.017 0.000 0.201 6 Q C 2.055 178.069 176.000 0.024 0.000 0.955 6 Q CA 0.380 56.195 55.803 0.020 0.000 0.870 6 Q CB 0.308 29.054 28.738 0.013 0.000 0.945 6 Q HN 0.172 nan 8.270 nan 0.000 0.461 7 L N -0.136 121.100 121.223 0.021 0.000 2.145 7 L HA 0.167 4.517 4.340 0.017 0.000 0.201 7 L C 0.456 177.345 176.870 0.032 0.000 1.075 7 L CA 1.142 55.994 54.840 0.020 0.000 0.773 7 L CB 0.518 42.583 42.059 0.010 0.000 0.936 7 L HN -0.050 nan 8.230 nan 0.000 0.451 8 I N 0.121 120.712 120.570 0.035 0.000 2.433 8 I HA 0.215 4.395 4.170 0.017 0.000 0.292 8 I C -0.901 175.251 176.117 0.058 0.000 1.001 8 I CA -0.658 60.667 61.300 0.041 0.000 1.119 8 I CB 1.415 39.420 38.000 0.009 0.000 1.289 8 I HN 0.081 nan 8.210 nan 0.000 0.438 9 H N 7.561 126.629 119.070 -0.003 0.000 2.623 9 H HA 0.254 4.819 4.556 0.016 0.000 0.299 9 H C -1.054 174.273 175.328 -0.002 0.000 1.052 9 H CA -0.381 55.666 56.048 -0.002 0.000 1.231 9 H CB 1.167 30.927 29.762 -0.002 0.000 1.389 9 H HN 0.671 nan 8.280 nan 0.000 0.469 10 N N 4.634 123.068 118.700 -0.443 0.000 2.520 10 N HA -0.000 4.750 4.740 0.017 0.000 0.273 10 N C 0.020 175.319 175.510 -0.352 0.000 1.155 10 N CA -0.212 52.667 53.050 -0.285 0.000 0.967 10 N CB 1.079 39.464 38.487 -0.170 0.000 1.092 10 N HN 0.543 nan 8.380 nan 0.000 0.457 11 L N 3.206 124.331 121.223 -0.164 0.000 2.515 11 L HA 0.414 4.764 4.340 0.017 0.000 0.202 11 L C 0.325 177.167 176.870 -0.047 0.000 1.056 11 L CA 0.407 55.198 54.840 -0.081 0.000 0.847 11 L CB 0.088 42.136 42.059 -0.018 0.000 1.131 11 L HN 0.526 nan 8.230 nan 0.000 0.484 12 L N -1.171 120.027 121.223 -0.041 0.000 2.257 12 L HA 0.533 4.883 4.340 0.017 0.000 0.257 12 L C -1.323 175.533 176.870 -0.024 0.000 1.033 12 L CA -0.631 54.196 54.840 -0.022 0.000 0.835 12 L CB 1.890 43.943 42.059 -0.010 0.000 1.398 12 L HN -0.066 nan 8.230 nan 0.000 0.429 13 K N -0.614 119.781 120.400 -0.008 0.000 2.444 13 K HA 0.420 4.750 4.320 0.017 0.000 0.252 13 K C -1.054 175.553 176.600 0.012 0.000 0.993 13 K CA -0.885 55.402 56.287 -0.000 0.000 0.847 13 K CB 0.883 33.391 32.500 0.013 0.000 1.340 13 K HN 0.430 nan 8.250 nan 0.000 0.446 14 E N 0.626 120.831 120.200 0.008 0.000 2.180 14 E HA -0.266 4.094 4.350 0.017 0.000 0.192 14 E C 0.001 176.648 176.600 0.078 0.000 0.588 14 E CA 0.575 56.967 56.400 -0.015 0.000 0.556 14 E CB -0.650 29.100 29.700 0.084 0.000 1.034 14 E HN 0.451 nan 8.360 nan 0.000 0.282 15 E N 1.156 121.378 120.200 0.037 0.000 2.973 15 E HA 0.033 4.393 4.350 0.017 0.000 0.279 15 E C 0.031 176.710 176.600 0.132 0.000 1.473 15 E CA 0.080 56.543 56.400 0.105 0.000 1.251 15 E CB 0.442 30.184 29.700 0.070 0.000 1.063 15 E HN 0.604 nan 8.360 nan 0.000 0.685 19 P HA 0.497 nan 4.420 nan 0.000 0.279 19 P C -1.048 176.247 177.300 -0.008 0.000 1.252 19 P CA 0.058 63.199 63.100 0.068 0.000 0.811 19 P CB 1.548 33.278 31.700 0.049 0.000 1.035 23 K N 1.533 121.960 120.400 0.045 0.000 2.143 23 K HA 0.559 4.889 4.320 0.017 0.000 0.272 23 K C -0.915 175.702 176.600 0.030 0.000 1.001 23 K CA -0.252 56.054 56.287 0.033 0.000 0.915 23 K CB 0.992 33.508 32.500 0.026 0.000 1.047 23 K HN 0.186 nan 8.250 nan 0.000 0.458 24 I N 2.579 123.162 120.570 0.022 0.000 2.498 24 I HA 0.206 4.385 4.170 0.017 0.000 0.290 24 I C -0.478 175.642 176.117 0.004 0.000 1.032 24 I CA -0.768 60.543 61.300 0.018 0.000 1.073 24 I CB 2.416 40.428 38.000 0.020 0.000 1.251 24 I HN 0.578 nan 8.210 nan 0.000 0.426 25 T N 5.037 119.592 114.554 0.002 0.000 2.888 25 T HA 0.576 4.936 4.350 0.017 0.000 0.284 25 T C -0.500 174.188 174.700 -0.020 0.000 1.017 25 T CA -0.499 61.589 62.100 -0.019 0.000 1.022 25 T CB 2.130 70.983 68.868 -0.026 0.000 1.013 25 T HN 0.212 nan 8.240 nan 0.000 0.465 26 V N 3.154 123.045 119.914 -0.038 0.000 2.409 26 V HA 0.338 4.468 4.120 0.017 0.000 0.290 26 V C -0.258 175.799 176.094 -0.061 0.000 1.017 26 V CA -0.854 61.423 62.300 -0.037 0.000 0.841 26 V CB 1.621 33.427 31.823 -0.028 0.000 1.003 26 V HN 0.712 nan 8.190 nan 0.000 0.426 27 V N 4.202 124.084 119.914 -0.053 0.000 2.368 27 V HA 0.806 4.936 4.120 0.017 0.000 0.266 27 V C 0.773 176.843 176.094 -0.039 0.000 1.045 27 V CA 0.506 62.770 62.300 -0.060 0.000 0.899 27 V CB 0.625 32.420 31.823 -0.047 0.000 1.006 27 V HN 1.282 nan 8.190 nan 0.000 0.470 28 G N 3.702 112.476 108.800 -0.042 0.000 3.444 28 G HA2 0.024 3.994 3.960 0.017 0.000 0.685 28 G HA3 0.024 3.994 3.960 0.017 0.000 0.685 28 G C -0.522 174.352 174.900 -0.042 0.000 1.145 28 G CA -0.383 44.701 45.100 -0.027 0.000 0.973 28 G HN 1.694 nan 8.290 nan 0.000 0.525 29 V N 1.841 121.726 119.914 -0.049 0.000 2.852 29 V HA 0.785 4.914 4.120 0.017 0.000 0.359 29 V C 1.045 177.097 176.094 -0.070 0.000 1.244 29 V CA 0.937 63.203 62.300 -0.056 0.000 1.371 29 V CB 0.142 31.932 31.823 -0.055 0.000 1.491 29 V HN 1.664 nan 8.190 nan 0.000 0.603 30 G N 0.351 109.101 108.800 -0.082 0.000 2.641 30 G HA2 0.560 4.530 3.960 0.017 0.000 0.239 30 G HA3 0.560 4.530 3.960 0.017 0.000 0.239 30 G C 1.077 175.875 174.900 -0.170 0.000 1.402 30 G CA -0.097 44.928 45.100 -0.124 0.000 1.046 30 G HN 0.705 nan 8.290 nan 0.000 0.565 31 A N -1.268 121.393 122.820 -0.265 0.000 1.869 31 A HA -0.087 4.243 4.320 0.017 0.000 0.218 31 A C 2.541 179.993 177.584 -0.221 0.000 1.203 31 A CA 2.688 54.524 52.037 -0.335 0.000 0.638 31 A CB -1.045 17.585 19.000 -0.616 0.000 0.831 31 A HN 0.578 nan 8.150 nan 0.000 0.450 32 V N -0.244 119.579 119.914 -0.152 0.000 2.358 32 V HA -0.134 3.996 4.120 0.017 0.000 0.246 32 V C 2.819 178.871 176.094 -0.070 0.000 1.047 32 V CA 1.949 64.192 62.300 -0.095 0.000 1.035 32 V CB -1.558 30.234 31.823 -0.051 0.000 0.658 32 V HN 0.651 nan 8.190 nan 0.000 0.452 33 G N -0.421 108.340 108.800 -0.066 0.000 2.421 33 G HA2 -0.224 3.746 3.960 0.017 0.000 0.216 33 G HA3 -0.224 3.746 3.960 0.017 0.000 0.216 33 G C 1.478 176.353 174.900 -0.041 0.000 1.171 33 G CA 0.942 46.016 45.100 -0.044 0.000 0.775 33 G HN 0.326 nan 8.290 nan 0.000 0.543 34 M N 1.095 120.661 119.600 -0.056 0.000 2.419 34 M HA 0.239 4.729 4.480 0.017 0.000 0.264 34 M C 2.825 179.128 176.300 0.006 0.000 1.082 34 M CA 0.567 55.851 55.300 -0.027 0.000 1.119 34 M CB -0.946 31.632 32.600 -0.037 0.000 1.398 34 M HN 0.311 nan 8.290 nan 0.000 0.453 35 A N -0.793 122.006 122.820 -0.035 0.000 1.968 35 A HA -0.121 4.209 4.320 0.017 0.000 0.217 35 A C 2.494 180.122 177.584 0.073 0.000 1.169 35 A CA 1.304 53.360 52.037 0.032 0.000 0.638 35 A CB -1.021 17.930 19.000 -0.081 0.000 0.812 35 A HN 0.512 nan 8.150 nan 0.000 0.446 36 C N -1.054 118.262 119.300 0.028 0.000 2.462 36 C HA 0.056 4.526 4.460 0.017 0.000 0.278 36 C C 3.335 178.349 174.990 0.040 0.000 1.253 36 C CA 0.894 59.930 59.018 0.030 0.000 1.713 36 C CB -1.269 26.477 27.740 0.010 0.000 2.049 36 C HN 0.706 nan 8.230 nan 0.000 0.477 37 A N 0.094 122.932 122.820 0.030 0.000 1.892 37 A HA -0.224 4.106 4.320 0.017 0.000 0.218 37 A C 2.008 179.622 177.584 0.050 0.000 1.188 37 A CA 2.150 54.204 52.037 0.029 0.000 0.631 37 A CB -0.709 18.300 19.000 0.015 0.000 0.822 37 A HN 0.489 nan 8.150 nan 0.000 0.447 38 I N -0.189 120.425 120.570 0.074 0.000 2.252 38 I HA -0.150 4.030 4.170 0.017 0.000 0.245 38 I C 2.562 178.730 176.117 0.086 0.000 1.102 38 I CA 1.917 63.273 61.300 0.093 0.000 1.385 38 I CB -0.480 37.608 38.000 0.146 0.000 1.064 38 I HN 0.248 nan 8.210 nan 0.000 0.414 39 S N 0.468 116.227 115.700 0.097 0.000 2.353 39 S HA -0.142 4.338 4.470 0.017 0.000 0.222 39 S C 2.089 176.725 174.600 0.060 0.000 1.035 39 S CA 1.879 60.129 58.200 0.083 0.000 1.025 39 S CB -0.461 62.794 63.200 0.092 0.000 0.902 39 S HN 0.457 nan 8.310 nan 0.000 0.440 40 I N 1.080 121.682 120.570 0.052 0.000 2.286 40 I HA -0.160 4.020 4.170 0.017 0.000 0.248 40 I C 2.063 178.205 176.117 0.042 0.000 1.115 40 I CA 0.981 62.307 61.300 0.042 0.000 1.392 40 I CB -0.250 37.770 38.000 0.034 0.000 1.065 40 I HN 0.238 nan 8.210 nan 0.000 0.418 41 L N -0.271 120.979 121.223 0.045 0.000 2.072 41 L HA -0.181 4.169 4.340 0.017 0.000 0.205 41 L C 2.584 179.482 176.870 0.046 0.000 1.079 41 L CA 1.266 56.133 54.840 0.044 0.000 0.752 41 L CB -0.263 41.824 42.059 0.047 0.000 0.906 41 L HN 0.254 nan 8.230 nan 0.000 0.436 42 M N -0.925 118.704 119.600 0.048 0.000 2.296 42 M HA -0.191 4.299 4.480 0.017 0.000 0.265 42 M C 1.752 178.075 176.300 0.038 0.000 1.064 42 M CA 1.460 56.786 55.300 0.043 0.000 1.109 42 M CB -0.237 32.385 32.600 0.037 0.000 1.396 42 M HN 0.091 nan 8.290 nan 0.000 0.430 43 K N 0.587 121.011 120.400 0.040 0.000 2.404 43 K HA 0.047 4.377 4.320 0.017 0.000 0.194 43 K C -0.285 176.337 176.600 0.036 0.000 1.023 43 K CA 0.157 56.467 56.287 0.038 0.000 1.094 43 K CB 0.216 32.741 32.500 0.041 0.000 0.841 43 K HN 0.316 nan 8.250 nan 0.000 0.523 44 E N 0.713 120.934 120.200 0.036 0.000 2.228 44 E HA -0.218 4.141 4.350 0.017 0.000 0.213 44 E C 0.384 177.003 176.600 0.032 0.000 1.282 44 E CA -0.000 56.419 56.400 0.032 0.000 0.707 44 E CB -1.506 28.212 29.700 0.029 0.000 1.150 44 E HN 0.350 nan 8.360 nan 0.000 0.362 45 L N -1.352 119.891 121.223 0.034 0.000 2.307 45 L HA 0.268 4.618 4.340 0.017 0.000 0.211 45 L C 1.188 178.079 176.870 0.036 0.000 1.099 45 L CA 0.733 55.594 54.840 0.035 0.000 0.816 45 L CB 0.053 42.135 42.059 0.037 0.000 0.952 45 L HN 0.254 nan 8.230 nan 0.000 0.455 46 A N 0.299 123.139 122.820 0.033 0.000 2.384 46 A HA 0.478 4.808 4.320 0.017 0.000 0.312 46 A C -0.440 177.163 177.584 0.031 0.000 1.113 46 A CA -0.417 51.640 52.037 0.034 0.000 0.779 46 A CB 1.066 20.084 19.000 0.029 0.000 1.307 46 A HN 0.205 nan 8.150 nan 0.000 0.436 47 D N -0.414 120.007 120.400 0.036 0.000 2.449 47 D HA 0.158 4.807 4.640 0.017 0.000 0.210 47 D C 0.184 176.501 176.300 0.028 0.000 1.094 47 D CA 0.330 54.350 54.000 0.032 0.000 0.846 47 D CB 0.540 41.366 40.800 0.042 0.000 1.003 47 D HN 0.567 nan 8.370 nan 0.000 0.504 48 E N -0.091 120.126 120.200 0.027 0.000 2.343 48 E HA 0.414 4.774 4.350 0.017 0.000 0.286 48 E C -1.774 174.833 176.600 0.012 0.000 0.915 48 E CA -0.603 55.808 56.400 0.018 0.000 0.784 48 E CB 2.099 31.811 29.700 0.021 0.000 1.251 48 E HN 0.053 nan 8.360 nan 0.000 0.407 49 I N 3.126 123.697 120.570 0.002 0.000 2.465 49 I HA 0.720 4.899 4.170 0.017 0.000 0.291 49 I C -1.244 174.860 176.117 -0.023 0.000 1.014 49 I CA -0.618 60.678 61.300 -0.006 0.000 1.093 49 I CB 1.393 39.392 38.000 -0.001 0.000 1.267 49 I HN 0.667 nan 8.210 nan 0.000 0.431 50 A N 8.362 131.161 122.820 -0.035 0.000 2.318 50 A HA 0.746 5.075 4.320 0.017 0.000 0.317 50 A C -1.313 176.223 177.584 -0.079 0.000 1.159 50 A CA -0.563 51.436 52.037 -0.063 0.000 0.799 50 A CB 1.039 19.993 19.000 -0.077 0.000 1.194 50 A HN 0.692 nan 8.150 nan 0.000 0.479 51 L N 2.815 123.981 121.223 -0.094 0.000 2.322 51 L HA 0.703 5.053 4.340 0.017 0.000 0.281 51 L C -0.971 175.809 176.870 -0.149 0.000 1.014 51 L CA -0.922 53.858 54.840 -0.100 0.000 0.815 51 L CB 1.919 43.932 42.059 -0.075 0.000 1.247 51 L HN 0.439 nan 8.230 nan 0.000 0.421 52 V N 1.615 121.427 119.914 -0.171 0.000 2.686 52 V HA 0.594 4.724 4.120 0.017 0.000 0.306 52 V C -0.877 175.125 176.094 -0.153 0.000 1.065 52 V CA -0.576 61.578 62.300 -0.244 0.000 0.894 52 V CB 2.297 33.837 31.823 -0.472 0.000 1.004 52 V HN 0.750 nan 8.190 nan 0.000 0.424 53 D N 1.480 121.809 120.400 -0.117 0.000 2.622 53 D HA 0.350 4.999 4.640 0.017 0.000 0.255 53 D C 0.318 176.613 176.300 -0.007 0.000 1.246 53 D CA -0.169 53.804 54.000 -0.044 0.000 0.795 53 D CB 2.990 43.765 40.800 -0.042 0.000 1.369 53 D HN 0.430 nan 8.370 nan 0.000 0.425 54 V N -1.189 118.743 119.914 0.031 0.000 3.506 54 V HA 0.255 4.385 4.120 0.017 0.000 0.263 54 V C 1.071 177.170 176.094 0.008 0.000 1.203 54 V CA 0.159 62.483 62.300 0.042 0.000 1.133 54 V CB -0.172 31.694 31.823 0.071 0.000 0.802 54 V HN 0.389 nan 8.190 nan 0.000 0.459 55 M N 1.543 121.140 119.600 -0.004 0.000 2.341 55 M HA 0.273 4.763 4.480 0.017 0.000 0.336 55 M C 1.048 177.335 176.300 -0.021 0.000 1.489 55 M CA 0.381 55.672 55.300 -0.014 0.000 1.278 55 M CB 0.015 32.603 32.600 -0.021 0.000 1.657 55 M HN 0.435 nan 8.290 nan 0.000 0.455 56 E N 1.422 121.611 120.200 -0.018 0.000 2.051 56 E HA -0.216 4.144 4.350 0.017 0.000 0.192 56 E C 0.845 177.430 176.600 -0.025 0.000 0.991 56 E CA 1.477 57.864 56.400 -0.023 0.000 0.799 56 E CB 0.303 29.993 29.700 -0.018 0.000 0.748 56 E HN 0.628 nan 8.360 nan 0.000 0.449 57 D N 0.432 120.819 120.400 -0.021 0.000 2.077 57 D HA -0.155 4.495 4.640 0.017 0.000 0.193 57 D C 1.789 178.074 176.300 -0.025 0.000 0.989 57 D CA 0.836 54.825 54.000 -0.020 0.000 0.831 57 D CB -0.208 40.583 40.800 -0.015 0.000 0.979 57 D HN -0.099 nan 8.370 nan 0.000 0.449 58 K N 0.447 120.831 120.400 -0.027 0.000 2.077 58 K HA -0.206 4.124 4.320 0.017 0.000 0.213 58 K C 2.163 178.739 176.600 -0.039 0.000 1.051 58 K CA 0.844 57.112 56.287 -0.033 0.000 0.929 58 K CB -0.751 31.727 32.500 -0.036 0.000 0.715 58 K HN 0.136 nan 8.250 nan 0.000 0.451 59 L N 1.548 122.746 121.223 -0.041 0.000 1.976 59 L HA -0.193 4.157 4.340 0.017 0.000 0.209 59 L C 2.551 179.391 176.870 -0.051 0.000 1.071 59 L CA 2.299 57.109 54.840 -0.050 0.000 0.746 59 L CB -0.654 41.373 42.059 -0.053 0.000 0.890 59 L HN 0.163 nan 8.230 nan 0.000 0.432 60 K N -0.976 119.397 120.400 -0.045 0.000 2.097 60 K HA -0.106 4.223 4.320 0.017 0.000 0.206 60 K C 1.953 178.522 176.600 -0.051 0.000 1.049 60 K CA 1.427 57.687 56.287 -0.045 0.000 0.933 60 K CB -0.649 31.831 32.500 -0.034 0.000 0.717 60 K HN 0.475 nan 8.250 nan 0.000 0.442 61 G N 0.721 109.495 108.800 -0.044 0.000 2.418 61 G HA2 -0.212 3.758 3.960 0.017 0.000 0.217 61 G HA3 -0.212 3.758 3.960 0.017 0.000 0.217 61 G C 1.350 176.215 174.900 -0.058 0.000 1.158 61 G CA 0.526 45.600 45.100 -0.044 0.000 0.771 61 G HN 0.261 nan 8.290 nan 0.000 0.545 62 E N -0.162 120.007 120.200 -0.052 0.000 2.112 62 E HA 0.020 4.380 4.350 0.017 0.000 0.190 62 E C 2.358 178.919 176.600 -0.065 0.000 0.979 62 E CA 0.210 56.580 56.400 -0.049 0.000 0.814 62 E CB -0.414 29.260 29.700 -0.043 0.000 0.762 62 E HN 0.449 nan 8.360 nan 0.000 0.460 63 M N 0.059 119.617 119.600 -0.070 0.000 2.110 63 M HA -0.260 4.230 4.480 0.017 0.000 0.257 63 M C 2.235 178.462 176.300 -0.122 0.000 1.071 63 M CA 1.724 56.978 55.300 -0.077 0.000 1.096 63 M CB -0.141 32.417 32.600 -0.069 0.000 1.300 63 M HN 0.078 nan 8.290 nan 0.000 0.411 64 M N -0.361 119.137 119.600 -0.170 0.000 2.065 64 M HA -0.260 4.230 4.480 0.017 0.000 0.259 64 M C 1.828 177.819 176.300 -0.516 0.000 1.069 64 M CA 1.997 57.091 55.300 -0.343 0.000 1.110 64 M CB -0.917 31.497 32.600 -0.310 0.000 1.328 64 M HN 0.315 nan 8.290 nan 0.000 0.405 65 D N 0.681 120.907 120.400 -0.290 0.000 2.092 65 D HA -0.122 4.528 4.640 0.017 0.000 0.193 65 D C 2.017 178.271 176.300 -0.077 0.000 0.994 65 D CA 1.335 55.251 54.000 -0.142 0.000 0.828 65 D CB -0.160 40.619 40.800 -0.036 0.000 0.963 65 D HN 0.255 nan 8.370 nan 0.000 0.450 66 L N 0.119 121.309 121.223 -0.054 0.000 1.989 66 L HA -0.222 4.128 4.340 0.017 0.000 0.211 66 L C 2.708 179.577 176.870 -0.002 0.000 1.071 66 L CA 1.378 56.215 54.840 -0.004 0.000 0.749 66 L CB -0.658 41.396 42.059 -0.008 0.000 0.890 66 L HN 0.143 nan 8.230 nan 0.000 0.431 67 Q N -0.833 118.936 119.800 -0.051 0.000 2.135 67 Q HA -0.247 4.103 4.340 0.017 0.000 0.204 67 Q C 2.047 178.088 176.000 0.069 0.000 0.981 67 Q CA 1.684 57.477 55.803 -0.017 0.000 0.856 67 Q CB -0.268 28.439 28.738 -0.052 0.000 0.902 67 Q HN 0.645 nan 8.270 nan 0.000 0.425 68 H N -1.411 117.680 119.070 0.035 0.000 2.421 68 H HA -0.065 4.500 4.556 0.015 0.000 0.298 68 H C 1.834 177.210 175.328 0.080 0.000 1.087 68 H CA 0.463 56.538 56.048 0.046 0.000 1.330 68 H CB 0.104 29.901 29.762 0.059 0.000 1.388 68 H HN 0.328 nan 8.280 nan 0.000 0.526 69 G N -0.845 108.087 108.800 0.221 0.000 3.088 69 G HA2 -0.067 3.903 3.960 0.017 0.000 0.212 69 G HA3 -0.067 3.903 3.960 0.017 0.000 0.212 69 G C 1.380 176.368 174.900 0.145 0.000 1.173 69 G CA 0.069 45.350 45.100 0.302 0.000 0.779 69 G HN 0.201 nan 8.290 nan 0.000 0.540 70 S N 0.607 116.327 115.700 0.033 0.000 2.365 70 S HA -0.198 4.282 4.470 0.017 0.000 0.225 70 S C 2.221 176.740 174.600 -0.136 0.000 1.039 70 S CA 1.305 59.488 58.200 -0.029 0.000 1.033 70 S CB -0.294 62.884 63.200 -0.037 0.000 0.887 70 S HN 0.354 nan 8.310 nan 0.000 0.447 71 L N 1.140 122.169 121.223 -0.325 0.000 2.103 71 L HA -0.148 4.202 4.340 0.017 0.000 0.215 71 L C 1.499 178.107 176.870 -0.435 0.000 1.080 71 L CA 1.904 56.440 54.840 -0.506 0.000 0.764 71 L CB -0.776 40.754 42.059 -0.883 0.000 0.890 71 L HN 0.375 nan 8.230 nan 0.000 0.435 72 F N -1.685 118.275 119.950 0.016 0.000 2.776 72 F HA 0.218 4.750 4.527 0.008 0.000 0.300 72 F C 1.008 176.816 175.800 0.013 0.000 1.116 72 F CA -0.498 57.510 58.000 0.013 0.000 1.375 72 F CB -0.178 38.831 39.000 0.015 0.000 1.109 72 F HN -0.088 nan 8.300 nan 0.000 0.585 73 L N 0.417 121.715 121.223 0.126 0.000 2.376 73 L HA 0.524 4.874 4.340 0.017 0.000 0.267 73 L C 0.787 177.682 176.870 0.042 0.000 1.035 73 L CA -0.971 53.920 54.840 0.085 0.000 0.800 73 L CB 1.045 43.148 42.059 0.074 0.000 1.290 73 L HN -0.094 nan 8.230 nan 0.000 0.462 74 R N 0.096 120.618 120.500 0.037 0.000 2.727 74 R HA 0.246 4.596 4.340 0.017 0.000 0.410 74 R C -0.954 175.357 176.300 0.017 0.000 1.101 74 R CA -0.110 56.003 56.100 0.021 0.000 1.045 74 R CB 0.598 30.910 30.300 0.021 0.000 1.380 74 R HN 0.474 nan 8.270 nan 0.000 0.587 75 T N 2.710 117.274 114.554 0.018 0.000 3.064 75 T HA 0.200 4.560 4.350 0.017 0.000 0.367 75 T C -1.548 173.157 174.700 0.007 0.000 1.202 75 T CA -0.910 61.199 62.100 0.015 0.000 1.133 75 T CB 2.178 71.059 68.868 0.021 0.000 1.074 75 T HN 0.051 nan 8.240 nan 0.000 0.519 76 P HA 0.097 nan 4.420 nan 0.000 0.231 76 P C -0.037 177.257 177.300 -0.011 0.000 1.168 76 P CA 0.299 63.394 63.100 -0.009 0.000 0.779 76 P CB 0.677 32.368 31.700 -0.015 0.000 0.844 77 K N 0.702 121.098 120.400 -0.006 0.000 2.450 77 K HA 0.520 4.850 4.320 0.017 0.000 0.257 77 K C -0.593 176.003 176.600 -0.007 0.000 0.953 77 K CA -0.613 55.669 56.287 -0.009 0.000 0.844 77 K CB 1.790 34.286 32.500 -0.007 0.000 1.103 77 K HN 0.005 nan 8.250 nan 0.000 0.429 78 I N 4.318 124.881 120.570 -0.012 0.000 2.410 78 I HA 0.261 4.441 4.170 0.017 0.000 0.286 78 I C -0.188 175.914 176.117 -0.026 0.000 1.009 78 I CA -1.008 60.282 61.300 -0.017 0.000 1.111 78 I CB 1.635 39.626 38.000 -0.015 0.000 1.262 78 I HN 0.271 nan 8.210 nan 0.000 0.443 79 V N 2.660 122.554 119.914 -0.033 0.000 3.126 79 V HA 0.970 5.100 4.120 0.017 0.000 0.314 79 V C -0.294 175.763 176.094 -0.062 0.000 1.138 79 V CA -0.544 61.731 62.300 -0.042 0.000 1.034 79 V CB 1.937 33.738 31.823 -0.037 0.000 1.075 79 V HN 0.770 nan 8.190 nan 0.000 0.442 80 S N -0.452 115.205 115.700 -0.073 0.000 2.588 80 S HA 1.021 5.501 4.470 0.017 0.000 0.269 80 S C -0.315 174.222 174.600 -0.105 0.000 1.157 80 S CA -0.091 58.052 58.200 -0.094 0.000 0.824 80 S CB 1.288 64.439 63.200 -0.082 0.000 1.126 80 S HN 2.593 nan 8.310 nan 0.000 0.464 84 D N -0.294 120.050 120.400 -0.093 0.000 2.255 84 D HA 0.127 4.777 4.640 0.017 0.000 0.249 84 D C 0.391 176.566 176.300 -0.209 0.000 1.078 84 D CA -0.114 53.860 54.000 -0.044 0.000 0.896 84 D CB 0.695 41.490 40.800 -0.008 0.000 1.194 84 D HN 0.092 nan 8.370 nan 0.000 0.429 85 Y N 1.656 121.826 120.300 -0.216 0.000 2.632 85 Y HA -0.040 4.520 4.550 0.017 0.000 0.301 85 Y C 1.893 177.265 175.900 -0.879 0.000 1.172 85 Y CA 0.776 58.652 58.100 -0.373 0.000 1.328 85 Y CB -0.731 37.620 38.460 -0.181 0.000 1.016 85 Y HN 0.620 nan 8.280 nan 0.000 0.529 86 N N -0.515 117.711 118.700 -0.790 0.000 2.309 86 N HA -0.157 4.593 4.740 0.017 0.000 0.182 86 N C 1.609 176.837 175.510 -0.470 0.000 1.018 86 N CA 1.242 53.721 53.050 -0.952 0.000 0.876 86 N CB -0.563 37.678 38.487 -0.410 0.000 0.972 86 N HN 0.197 nan 8.380 nan 0.000 0.434 87 V N -2.224 117.491 119.914 -0.332 0.000 2.490 87 V HA -0.127 4.003 4.120 0.017 0.000 0.250 87 V C 2.044 178.034 176.094 -0.174 0.000 1.061 87 V CA 1.923 64.100 62.300 -0.205 0.000 1.064 87 V CB -1.260 30.453 31.823 -0.183 0.000 0.670 87 V HN 0.291 nan 8.190 nan 0.000 0.461 88 T N 0.879 115.307 114.554 -0.210 0.000 3.072 88 T HA 0.293 4.653 4.350 0.017 0.000 0.266 88 T C 1.072 175.767 174.700 -0.008 0.000 1.127 88 T CA 0.739 62.782 62.100 -0.096 0.000 1.107 88 T CB -0.544 68.300 68.868 -0.039 0.000 0.910 88 T HN 0.857 nan 8.240 nan 0.000 0.513 89 A N 2.058 124.867 122.820 -0.018 0.000 2.573 89 A HA 0.156 4.486 4.320 0.017 0.000 0.250 89 A C 0.661 178.294 177.584 0.080 0.000 1.049 89 A CA 0.095 52.200 52.037 0.113 0.000 0.767 89 A CB -0.806 18.280 19.000 0.143 0.000 0.965 89 A HN 0.706 nan 8.150 nan 0.000 0.514 90 N N 0.749 119.507 118.700 0.096 0.000 2.756 90 N HA -0.136 4.614 4.740 0.017 0.000 0.248 90 N C -0.421 175.112 175.510 0.039 0.000 1.062 90 N CA 0.597 53.679 53.050 0.054 0.000 0.696 90 N CB -1.118 37.388 38.487 0.032 0.000 0.946 90 N HN 0.572 nan 8.380 nan 0.000 0.548 91 S N -0.306 115.426 115.700 0.053 0.000 2.545 91 S HA 0.253 4.732 4.470 0.017 0.000 0.275 91 S C 1.467 176.096 174.600 0.048 0.000 1.299 91 S CA -0.618 57.610 58.200 0.046 0.000 1.048 91 S CB 1.624 64.854 63.200 0.050 0.000 0.938 91 S HN 0.237 nan 8.310 nan 0.000 0.496 92 R N 0.642 121.166 120.500 0.041 0.000 2.062 92 R HA 0.159 4.508 4.340 0.017 0.000 0.226 92 R C -0.151 176.180 176.300 0.053 0.000 1.125 92 R CA 0.771 56.896 56.100 0.041 0.000 0.966 92 R CB -0.011 30.313 30.300 0.039 0.000 0.861 92 R HN 0.394 nan 8.270 nan 0.000 0.433 93 L N 0.193 121.447 121.223 0.052 0.000 2.408 93 L HA 0.382 4.731 4.340 0.017 0.000 0.268 93 L C -1.453 175.445 176.870 0.046 0.000 0.986 93 L CA -0.702 54.171 54.840 0.055 0.000 0.820 93 L CB 2.525 44.611 42.059 0.044 0.000 1.303 93 L HN -0.297 nan 8.230 nan 0.000 0.411 94 V N 5.241 125.185 119.914 0.050 0.000 2.376 94 V HA 0.438 4.568 4.120 0.017 0.000 0.287 94 V C -0.488 175.615 176.094 0.014 0.000 1.015 94 V CA -0.770 61.547 62.300 0.028 0.000 0.834 94 V CB 1.674 33.514 31.823 0.029 0.000 1.001 94 V HN 0.474 nan 8.190 nan 0.000 0.428 95 V N 6.695 126.611 119.914 0.003 0.000 2.385 95 V HA 0.408 4.538 4.120 0.017 0.000 0.269 95 V C 0.054 176.141 176.094 -0.013 0.000 1.043 95 V CA -0.181 62.120 62.300 0.003 0.000 0.906 95 V CB 1.154 32.980 31.823 0.005 0.000 0.995 95 V HN 0.686 nan 8.190 nan 0.000 0.467 96 I N 5.047 125.611 120.570 -0.010 0.000 2.297 96 I HA 0.308 4.488 4.170 0.017 0.000 0.291 96 I C 1.108 177.249 176.117 0.041 0.000 1.033 96 I CA 0.065 61.347 61.300 -0.029 0.000 1.253 96 I CB 1.512 39.416 38.000 -0.160 0.000 1.396 96 I HN 0.759 nan 8.210 nan 0.000 0.476 97 T N 1.532 116.102 114.554 0.026 0.000 3.043 97 T HA 0.425 4.785 4.350 0.017 0.000 0.272 97 T C 0.623 175.357 174.700 0.058 0.000 0.990 97 T CA -0.262 61.864 62.100 0.044 0.000 0.897 97 T CB 0.311 69.182 68.868 0.006 0.000 1.111 97 T HN 0.496 nan 8.240 nan 0.000 0.529 98 A N 0.568 123.431 122.820 0.072 0.000 2.407 98 A HA 0.752 5.082 4.320 0.017 0.000 0.248 98 A C 0.995 178.672 177.584 0.155 0.000 1.082 98 A CA 0.384 52.475 52.037 0.090 0.000 0.785 98 A CB -0.521 18.524 19.000 0.074 0.000 1.020 98 A HN 1.564 nan 8.150 nan 0.000 0.489 99 G N -1.052 107.812 108.800 0.106 0.000 2.353 99 G HA2 0.556 4.526 3.960 0.017 0.000 0.424 99 G HA3 0.556 4.526 3.960 0.017 0.000 0.424 99 G C -0.291 174.640 174.900 0.052 0.000 1.320 99 G CA -0.152 45.011 45.100 0.106 0.000 0.995 99 G HN 2.053 nan 8.290 nan 0.000 0.580 100 A N -0.082 122.763 122.820 0.042 0.000 2.388 100 A HA 0.764 5.093 4.320 0.017 0.000 0.257 100 A C 0.873 178.467 177.584 0.018 0.000 1.095 100 A CA 0.745 52.795 52.037 0.022 0.000 0.791 100 A CB 0.236 19.247 19.000 0.018 0.000 1.029 100 A HN 1.411 nan 8.150 nan 0.000 0.489 101 R N 1.731 122.239 120.500 0.012 0.000 2.856 101 R HA 0.511 4.861 4.340 0.017 0.000 0.258 101 R C -0.936 175.377 176.300 0.023 0.000 1.066 101 R CA -0.802 55.308 56.100 0.016 0.000 1.045 101 R CB 0.783 31.091 30.300 0.014 0.000 1.178 101 R HN 0.714 nan 8.270 nan 0.000 0.499 102 Q N 1.456 121.273 119.800 0.027 0.000 2.337 102 Q HA 0.048 4.397 4.340 0.017 0.000 0.270 102 Q C -0.327 175.703 176.000 0.049 0.000 1.002 102 Q CA -0.025 55.800 55.803 0.037 0.000 0.888 102 Q CB 0.879 29.636 28.738 0.033 0.000 1.222 102 Q HN 0.346 nan 8.270 nan 0.000 0.400 106 G N 3.233 112.090 108.800 0.096 0.000 2.189 106 G HA2 -0.341 3.629 3.960 0.017 0.000 0.267 106 G HA3 -0.341 3.629 3.960 0.017 0.000 0.267 106 G C 0.144 175.084 174.900 0.066 0.000 0.975 106 G CA 0.835 45.959 45.100 0.039 0.000 0.644 106 G HN 0.505 nan 8.290 nan 0.000 0.537 107 E N 0.950 121.223 120.200 0.123 0.000 2.259 107 E HA 0.485 4.845 4.350 0.017 0.000 0.281 107 E C 0.743 177.450 176.600 0.179 0.000 1.037 107 E CA 0.093 56.560 56.400 0.111 0.000 0.854 107 E CB 0.497 30.243 29.700 0.077 0.000 1.051 107 E HN 0.221 nan 8.360 nan 0.000 0.409 108 S N 3.443 119.223 115.700 0.133 0.000 2.562 108 S HA 0.043 4.523 4.470 0.017 0.000 0.281 108 S C 1.041 175.685 174.600 0.073 0.000 1.333 108 S CA -0.198 58.081 58.200 0.132 0.000 1.052 108 S CB 0.607 63.852 63.200 0.075 0.000 0.884 108 S HN 0.618 nan 8.310 nan 0.000 0.506 109 R N 3.377 123.902 120.500 0.042 0.000 2.193 109 R HA -0.022 4.328 4.340 0.017 0.000 0.229 109 R C 1.806 178.113 176.300 0.011 0.000 1.110 109 R CA 1.141 57.246 56.100 0.008 0.000 0.988 109 R CB -0.397 29.888 30.300 -0.025 0.000 0.871 109 R HN 0.637 nan 8.270 nan 0.000 0.458 110 L N 0.834 122.067 121.223 0.017 0.000 2.201 110 L HA -0.120 4.230 4.340 0.017 0.000 0.212 110 L C 2.211 179.085 176.870 0.007 0.000 1.105 110 L CA 0.789 55.636 54.840 0.011 0.000 0.775 110 L CB -0.495 41.573 42.059 0.015 0.000 0.913 110 L HN 0.331 nan 8.230 nan 0.000 0.440 111 N N 0.672 119.379 118.700 0.013 0.000 2.453 111 N HA -0.124 4.625 4.740 0.017 0.000 0.183 111 N C 1.684 177.197 175.510 0.005 0.000 1.041 111 N CA 0.808 53.864 53.050 0.010 0.000 0.900 111 N CB 0.189 38.687 38.487 0.017 0.000 0.961 111 N HN 0.388 nan 8.380 nan 0.000 0.443 112 L N -0.277 120.948 121.223 0.002 0.000 2.492 112 L HA 0.020 4.370 4.340 0.017 0.000 0.223 112 L C 2.293 179.152 176.870 -0.018 0.000 1.132 112 L CA -0.044 54.794 54.840 -0.004 0.000 0.850 112 L CB -0.259 41.797 42.059 -0.004 0.000 0.966 112 L HN -0.078 nan 8.230 nan 0.000 0.454 113 V N 0.281 120.184 119.914 -0.019 0.000 2.282 113 V HA -0.366 3.764 4.120 0.017 0.000 0.249 113 V C 2.683 178.767 176.094 -0.017 0.000 1.057 113 V CA 2.052 64.335 62.300 -0.028 0.000 1.032 113 V CB 0.006 31.820 31.823 -0.014 0.000 0.645 113 V HN 0.482 nan 8.190 nan 0.000 0.447 114 Q N -0.072 119.726 119.800 -0.003 0.000 1.975 114 Q HA -0.226 4.124 4.340 0.017 0.000 0.205 114 Q C 2.281 178.288 176.000 0.011 0.000 0.990 114 Q CA 2.391 58.198 55.803 0.007 0.000 0.845 114 Q CB -0.403 28.339 28.738 0.007 0.000 0.913 114 Q HN 0.607 nan 8.270 nan 0.000 0.420 115 R N -0.291 120.214 120.500 0.008 0.000 2.105 115 R HA -0.088 4.261 4.340 0.017 0.000 0.239 115 R C 1.927 178.243 176.300 0.027 0.000 1.135 115 R CA 1.793 57.904 56.100 0.018 0.000 0.967 115 R CB -0.369 29.941 30.300 0.016 0.000 0.861 115 R HN 0.408 nan 8.270 nan 0.000 0.442 116 N N -0.662 118.036 118.700 -0.002 0.000 2.376 116 N HA -0.039 4.711 4.740 0.017 0.000 0.177 116 N C 1.320 176.796 175.510 -0.057 0.000 1.024 116 N CA 0.460 53.498 53.050 -0.020 0.000 0.893 116 N CB 0.299 38.725 38.487 -0.102 0.000 0.980 116 N HN -0.052 nan 8.380 nan 0.000 0.439 117 V N 1.823 121.697 119.914 -0.066 0.000 2.407 117 V HA -0.185 3.945 4.120 0.017 0.000 0.248 117 V C 1.671 177.802 176.094 0.063 0.000 1.055 117 V CA 1.389 63.669 62.300 -0.033 0.000 1.049 117 V CB -0.423 31.412 31.823 0.020 0.000 0.662 117 V HN 0.383 nan 8.190 nan 0.000 0.455 118 N N -0.004 118.743 118.700 0.079 0.000 2.270 118 N HA 0.012 4.762 4.740 0.017 0.000 0.181 118 N C 1.747 177.353 175.510 0.161 0.000 1.016 118 N CA 1.188 54.295 53.050 0.096 0.000 0.870 118 N CB -0.168 38.356 38.487 0.062 0.000 0.979 118 N HN 0.423 nan 8.380 nan 0.000 0.431 119 I N 0.026 120.717 120.570 0.202 0.000 2.202 119 I HA -0.222 3.958 4.170 0.017 0.000 0.242 119 I C 1.603 177.921 176.117 0.334 0.000 1.091 119 I CA 0.946 62.425 61.300 0.299 0.000 1.368 119 I CB -0.175 38.003 38.000 0.297 0.000 1.058 119 I HN -0.072 nan 8.210 nan 0.000 0.410 120 F N 1.384 121.331 119.950 -0.006 0.000 2.186 120 F HA -0.161 4.376 4.527 0.016 0.000 0.299 120 F C 2.332 178.043 175.800 -0.148 0.000 1.090 120 F CA 1.255 59.197 58.000 -0.097 0.000 1.307 120 F CB -0.721 38.199 39.000 -0.133 0.000 1.019 120 F HN -0.045 nan 8.300 nan 0.000 0.489 121 K N -1.066 119.382 120.400 0.079 0.000 2.209 121 K HA -0.191 4.139 4.320 0.017 0.000 0.204 121 K C 1.933 178.539 176.600 0.010 0.000 1.048 121 K CA 1.370 57.644 56.287 -0.022 0.000 0.940 121 K CB -0.425 32.079 32.500 0.007 0.000 0.729 121 K HN 0.228 nan 8.250 nan 0.000 0.451 122 F N 1.994 121.898 119.950 -0.078 0.000 2.123 122 F HA 0.006 4.543 4.527 0.017 0.000 0.289 122 F C 1.830 177.510 175.800 -0.201 0.000 1.099 122 F CA 0.784 58.721 58.000 -0.104 0.000 1.234 122 F CB -0.352 38.618 39.000 -0.051 0.000 1.034 122 F HN -0.106 nan 8.300 nan 0.000 0.479 123 I N -1.392 118.748 120.570 -0.716 0.000 2.617 123 I HA -0.106 4.073 4.170 0.017 0.000 0.256 123 I C 2.018 177.694 176.117 -0.736 0.000 1.167 123 I CA 0.797 61.522 61.300 -0.957 0.000 1.469 123 I CB -0.699 36.930 38.000 -0.618 0.000 1.098 123 I HN 0.073 nan 8.210 nan 0.000 0.436 124 I N 2.339 122.588 120.570 -0.535 0.000 2.127 124 I HA -0.130 4.050 4.170 0.017 0.000 0.241 124 I C 0.111 175.974 176.117 -0.423 0.000 1.075 124 I CA 1.930 62.954 61.300 -0.460 0.000 1.334 124 I CB -2.905 34.864 38.000 -0.384 0.000 1.040 124 I HN 0.244 nan 8.210 nan 0.000 0.405 125 P HA -0.118 nan 4.420 nan 0.000 0.216 125 P C 1.358 178.463 177.300 -0.324 0.000 1.150 125 P CA 1.628 64.551 63.100 -0.296 0.000 0.837 125 P CB -0.172 31.396 31.700 -0.220 0.000 0.786 126 N N -0.498 117.898 118.700 -0.506 0.000 2.106 126 N HA -0.115 4.635 4.740 0.017 0.000 0.188 126 N C 1.699 176.972 175.510 -0.396 0.000 1.029 126 N CA 0.927 53.642 53.050 -0.559 0.000 0.848 126 N CB -0.719 37.072 38.487 -1.160 0.000 1.007 126 N HN 0.163 nan 8.380 nan 0.000 0.423 127 I N -0.071 120.216 120.570 -0.472 0.000 2.252 127 I HA -0.145 4.035 4.170 0.017 0.000 0.245 127 I C 1.984 178.087 176.117 -0.023 0.000 1.102 127 I CA 0.956 62.195 61.300 -0.102 0.000 1.385 127 I CB -0.688 37.274 38.000 -0.063 0.000 1.064 127 I HN 0.049 nan 8.210 nan 0.000 0.414 128 V N 0.222 120.066 119.914 -0.116 0.000 2.490 128 V HA -0.257 3.873 4.120 0.017 0.000 0.250 128 V C 2.555 178.657 176.094 0.013 0.000 1.061 128 V CA 2.258 64.551 62.300 -0.012 0.000 1.064 128 V CB -1.357 30.392 31.823 -0.124 0.000 0.670 128 V HN 0.686 nan 8.190 nan 0.000 0.461 129 K N -0.820 119.536 120.400 -0.074 0.000 2.097 129 K HA -0.186 4.144 4.320 0.017 0.000 0.206 129 K C 1.946 178.395 176.600 -0.252 0.000 1.049 129 K CA 2.286 58.461 56.287 -0.187 0.000 0.933 129 K CB -0.368 31.951 32.500 -0.303 0.000 0.717 129 K HN 0.646 nan 8.250 nan 0.000 0.442 130 Y N -0.050 120.255 120.300 0.009 0.000 2.497 130 Y HA 0.182 4.742 4.550 0.017 0.000 0.265 130 Y C 0.469 176.391 175.900 0.037 0.000 1.111 130 Y CA -0.249 57.868 58.100 0.028 0.000 1.288 130 Y CB 0.992 39.482 38.460 0.050 0.000 1.082 130 Y HN -0.107 nan 8.280 nan 0.000 0.536 131 S N -0.699 115.112 115.700 0.186 0.000 2.595 131 S HA 0.101 4.580 4.470 0.017 0.000 0.281 131 S C -0.035 174.664 174.600 0.164 0.000 1.117 131 S CA -1.083 57.206 58.200 0.148 0.000 0.873 131 S CB 1.368 64.657 63.200 0.149 0.000 1.108 131 S HN 0.229 nan 8.310 nan 0.000 0.477 132 N N 0.958 119.616 118.700 -0.070 0.000 2.228 132 N HA -0.209 4.540 4.740 0.017 0.000 0.248 132 N C 0.425 175.883 175.510 -0.086 0.000 1.095 132 N CA 0.770 53.718 53.050 -0.169 0.000 0.844 132 N CB -1.282 37.136 38.487 -0.115 0.000 1.155 132 N HN 0.698 nan 8.380 nan 0.000 0.618 133 C N -1.362 117.959 119.300 0.034 0.000 2.595 133 C HA 0.563 5.033 4.460 0.017 0.000 0.384 133 C C 0.404 175.496 174.990 0.171 0.000 1.289 133 C CA -1.368 57.724 59.018 0.125 0.000 2.372 133 C CB 0.911 28.761 27.740 0.184 0.000 2.593 133 C HN 0.236 nan 8.230 nan 0.000 0.639 134 K N 2.177 122.663 120.400 0.144 0.000 2.263 134 K HA 0.584 4.914 4.320 0.017 0.000 0.272 134 K C -0.478 176.218 176.600 0.159 0.000 1.033 134 K CA -0.110 56.268 56.287 0.153 0.000 0.884 134 K CB 0.734 33.294 32.500 0.099 0.000 1.107 134 K HN 0.687 nan 8.250 nan 0.000 0.460 135 L N 3.873 125.214 121.223 0.197 0.000 2.290 135 L HA 0.376 4.726 4.340 0.017 0.000 0.284 135 L C -0.231 176.699 176.870 0.099 0.000 1.078 135 L CA -0.511 54.400 54.840 0.117 0.000 0.815 135 L CB 0.587 42.686 42.059 0.068 0.000 1.162 135 L HN 0.361 nan 8.230 nan 0.000 0.435 136 L N 4.985 126.248 121.223 0.067 0.000 2.318 136 L HA 0.439 4.789 4.340 0.017 0.000 0.277 136 L C -0.705 176.200 176.870 0.059 0.000 1.008 136 L CA -0.583 54.293 54.840 0.060 0.000 0.846 136 L CB 1.747 43.829 42.059 0.038 0.000 1.220 136 L HN 0.310 nan 8.230 nan 0.000 0.423 137 V N 5.554 125.521 119.914 0.089 0.000 2.432 137 V HA 0.188 4.318 4.120 0.017 0.000 0.275 137 V C 0.798 176.951 176.094 0.099 0.000 1.043 137 V CA -0.264 62.114 62.300 0.131 0.000 0.925 137 V CB 1.616 33.552 31.823 0.188 0.000 0.985 137 V HN 0.636 nan 8.190 nan 0.000 0.466 138 V N 2.119 122.094 119.914 0.102 0.000 3.151 138 V HA 0.051 4.181 4.120 0.017 0.000 0.241 138 V C 1.112 177.252 176.094 0.076 0.000 1.173 138 V CA 0.279 62.612 62.300 0.055 0.000 1.154 138 V CB 0.385 32.224 31.823 0.027 0.000 0.898 138 V HN 0.817 nan 8.190 nan 0.000 0.473 139 S N 2.330 118.113 115.700 0.139 0.000 2.561 139 S HA 0.025 4.505 4.470 0.017 0.000 0.294 139 S C 0.159 174.790 174.600 0.053 0.000 1.294 139 S CA 0.262 58.535 58.200 0.121 0.000 1.055 139 S CB -0.011 63.331 63.200 0.237 0.000 0.819 139 S HN 0.473 nan 8.310 nan 0.000 0.503 140 N N 2.651 121.372 118.700 0.036 0.000 2.508 140 N HA 0.373 5.123 4.740 0.017 0.000 0.285 140 N C -2.764 172.726 175.510 -0.034 0.000 1.144 140 N CA -1.755 51.311 53.050 0.026 0.000 0.978 140 N CB 0.784 39.300 38.487 0.049 0.000 1.180 140 N HN 0.278 nan 8.380 nan 0.000 0.484 141 P HA 0.035 nan 4.420 nan 0.000 0.280 141 P C 1.049 178.358 177.300 0.016 0.000 1.300 141 P CA -0.115 62.992 63.100 0.012 0.000 0.785 141 P CB 0.797 32.502 31.700 0.008 0.000 0.874 142 V N 3.780 123.742 119.914 0.080 0.000 2.332 142 V HA -0.249 3.880 4.120 0.017 0.000 0.248 142 V C 1.645 177.792 176.094 0.088 0.000 1.055 142 V CA 2.201 64.549 62.300 0.080 0.000 1.038 142 V CB -0.617 31.270 31.823 0.107 0.000 0.651 142 V HN 0.445 nan 8.190 nan 0.000 0.450 143 D N -0.145 120.327 120.400 0.120 0.000 2.084 143 D HA -0.156 4.494 4.640 0.017 0.000 0.194 143 D C 2.045 178.414 176.300 0.116 0.000 0.990 143 D CA 1.999 56.090 54.000 0.152 0.000 0.826 143 D CB -0.192 40.703 40.800 0.159 0.000 0.971 143 D HN 0.493 nan 8.370 nan 0.000 0.453 144 I N 1.035 121.657 120.570 0.086 0.000 2.286 144 I HA -0.224 3.955 4.170 0.017 0.000 0.248 144 I C 2.437 178.581 176.117 0.045 0.000 1.115 144 I CA 0.694 62.052 61.300 0.096 0.000 1.392 144 I CB -0.093 37.948 38.000 0.069 0.000 1.065 144 I HN -0.038 nan 8.210 nan 0.000 0.418 145 L N -0.402 120.774 121.223 -0.078 0.000 2.217 145 L HA -0.125 4.225 4.340 0.017 0.000 0.211 145 L C 2.463 179.283 176.870 -0.084 0.000 1.107 145 L CA 1.082 55.774 54.840 -0.245 0.000 0.783 145 L CB -0.928 40.806 42.059 -0.541 0.000 0.919 145 L HN 0.257 nan 8.230 nan 0.000 0.442 146 T N -1.008 113.511 114.554 -0.060 0.000 2.770 146 T HA -0.221 4.139 4.350 0.017 0.000 0.263 146 T C 1.725 176.157 174.700 -0.446 0.000 1.039 146 T CA 1.212 63.233 62.100 -0.133 0.000 1.142 146 T CB -0.358 68.486 68.868 -0.039 0.000 0.868 146 T HN 0.283 nan 8.240 nan 0.000 0.435 147 Y N 2.386 122.218 120.300 -0.781 0.000 2.114 147 Y HA -0.202 4.358 4.550 0.016 0.000 0.282 147 Y C 2.252 178.121 175.900 -0.051 0.000 1.165 147 Y CA 0.727 58.433 58.100 -0.656 0.000 1.148 147 Y CB -0.945 37.422 38.460 -0.155 0.000 0.972 147 Y HN -0.024 nan 8.280 nan 0.000 0.504 148 V N 0.690 120.523 119.914 -0.134 0.000 2.255 148 V HA -0.376 3.754 4.120 0.017 0.000 0.247 148 V C 2.750 178.695 176.094 -0.247 0.000 1.051 148 V CA 2.186 64.325 62.300 -0.268 0.000 1.018 148 V CB -1.691 30.017 31.823 -0.192 0.000 0.641 148 V HN 0.600 nan 8.190 nan 0.000 0.445 149 A N -1.147 121.640 122.820 -0.056 0.000 1.902 149 A HA -0.274 4.056 4.320 0.017 0.000 0.217 149 A C 1.920 179.439 177.584 -0.108 0.000 1.181 149 A CA 1.945 53.951 52.037 -0.052 0.000 0.623 149 A CB -0.874 18.152 19.000 0.044 0.000 0.818 149 A HN 0.741 nan 8.150 nan 0.000 0.443 150 W N 1.011 122.177 121.300 -0.224 0.000 2.329 150 W HA -0.186 4.484 4.660 0.016 0.000 0.324 150 W C 2.091 178.535 176.519 -0.125 0.000 1.222 150 W CA 2.175 59.461 57.345 -0.099 0.000 1.270 150 W CB -0.278 29.203 29.460 0.035 0.000 1.167 150 W HN 0.108 nan 8.180 nan 0.000 0.467 151 K N 0.457 120.671 120.400 -0.310 0.000 2.020 151 K HA -0.213 4.116 4.320 0.017 0.000 0.212 151 K C 2.050 178.391 176.600 -0.432 0.000 1.050 151 K CA 2.449 58.445 56.287 -0.485 0.000 0.929 151 K CB -1.172 31.128 32.500 -0.334 0.000 0.714 151 K HN 0.375 nan 8.250 nan 0.000 0.443 152 I N 0.821 121.112 120.570 -0.464 0.000 2.233 152 I HA -0.258 3.922 4.170 0.017 0.000 0.243 152 I C 2.440 178.363 176.117 -0.323 0.000 1.093 152 I CA 1.290 62.354 61.300 -0.394 0.000 1.380 152 I CB -0.509 37.223 38.000 -0.446 0.000 1.067 152 I HN 0.165 nan 8.210 nan 0.000 0.413 153 S N 0.936 116.413 115.700 -0.370 0.000 2.370 153 S HA -0.138 4.342 4.470 0.017 0.000 0.226 153 S C 1.915 176.367 174.600 -0.248 0.000 1.033 153 S CA 1.136 59.063 58.200 -0.455 0.000 1.011 153 S CB -0.810 61.874 63.200 -0.859 0.000 0.852 153 S HN 0.664 nan 8.310 nan 0.000 0.457 154 G N 0.372 109.054 108.800 -0.197 0.000 2.157 154 G HA2 -0.244 3.726 3.960 0.017 0.000 0.248 154 G HA3 -0.244 3.726 3.960 0.017 0.000 0.248 154 G C 0.090 175.086 174.900 0.159 0.000 0.979 154 G CA 0.130 45.180 45.100 -0.083 0.000 0.650 154 G HN 0.562 nan 8.290 nan 0.000 0.529 155 F N 1.127 121.062 119.950 -0.025 0.000 2.435 155 F HA 0.387 4.923 4.527 0.015 0.000 0.316 155 F C -1.180 174.760 175.800 0.232 0.000 1.220 155 F CA -2.071 55.986 58.000 0.096 0.000 1.241 155 F CB 0.662 39.739 39.000 0.130 0.000 1.234 155 F HN -0.065 nan 8.300 nan 0.000 0.569 156 P HA 0.034 nan 4.420 nan 0.000 0.275 156 P C -0.103 177.442 177.300 0.408 0.000 1.227 156 P CA -0.398 62.897 63.100 0.325 0.000 0.781 156 P CB 0.650 32.436 31.700 0.143 0.000 0.906 157 K N 3.615 124.236 120.400 0.368 0.000 2.442 157 K HA -0.229 4.101 4.320 0.017 0.000 0.200 157 K C 0.907 177.580 176.600 0.122 0.000 1.045 157 K CA 1.633 58.013 56.287 0.155 0.000 0.937 157 K CB -0.339 32.137 32.500 -0.041 0.000 0.757 157 K HN 0.425 nan 8.250 nan 0.000 0.474 158 N N 0.809 119.591 118.700 0.137 0.000 2.333 158 N HA -0.133 4.617 4.740 0.017 0.000 0.178 158 N C 1.098 176.695 175.510 0.144 0.000 1.018 158 N CA 0.600 53.712 53.050 0.103 0.000 0.882 158 N CB -0.229 38.299 38.487 0.068 0.000 0.984 158 N HN 0.253 nan 8.380 nan 0.000 0.434 159 R N 0.708 121.329 120.500 0.201 0.000 2.334 159 R HA 0.235 4.585 4.340 0.017 0.000 0.220 159 R C -0.252 176.250 176.300 0.336 0.000 0.917 159 R CA 0.025 56.267 56.100 0.237 0.000 1.073 159 R CB 0.608 31.009 30.300 0.169 0.000 1.056 159 R HN 0.060 nan 8.270 nan 0.000 0.506 160 V N 2.231 122.342 119.914 0.329 0.000 2.304 160 V HA 0.373 4.503 4.120 0.017 0.000 0.278 160 V C -0.323 175.939 176.094 0.280 0.000 1.018 160 V CA -0.682 61.802 62.300 0.306 0.000 0.814 160 V CB 1.212 33.258 31.823 0.371 0.000 1.021 160 V HN 0.028 nan 8.190 nan 0.000 0.440 161 I N 3.234 123.930 120.570 0.209 0.000 2.530 161 I HA 0.771 4.951 4.170 0.017 0.000 0.297 161 I C 0.783 176.994 176.117 0.156 0.000 1.011 161 I CA -0.162 61.247 61.300 0.180 0.000 1.107 161 I CB 2.117 40.189 38.000 0.119 0.000 1.285 161 I HN 0.637 nan 8.210 nan 0.000 0.436 162 G N 1.792 110.693 108.800 0.168 0.000 2.379 162 G HA2 0.393 4.363 3.960 0.017 0.000 0.327 162 G HA3 0.393 4.363 3.960 0.017 0.000 0.327 162 G C 0.786 175.733 174.900 0.078 0.000 1.145 162 G CA -0.040 45.137 45.100 0.129 0.000 0.905 162 G HN 0.727 nan 8.290 nan 0.000 0.466 163 S N 1.870 117.589 115.700 0.031 0.000 2.402 163 S HA 0.019 4.499 4.470 0.017 0.000 0.233 163 S C 2.074 176.652 174.600 -0.036 0.000 1.030 163 S CA 1.400 59.586 58.200 -0.023 0.000 1.003 163 S CB -0.863 62.302 63.200 -0.058 0.000 0.813 163 S HN 2.344 nan 8.310 nan 0.000 0.477 164 G N 0.739 109.528 108.800 -0.019 0.000 2.652 164 G HA2 -0.366 3.604 3.960 0.017 0.000 0.318 164 G HA3 -0.366 3.604 3.960 0.017 0.000 0.318 164 G C 0.658 175.556 174.900 -0.004 0.000 1.295 164 G CA 0.384 45.503 45.100 0.031 0.000 0.999 164 G HN 0.985 nan 8.290 nan 0.000 0.548 165 C N 1.016 120.365 119.300 0.083 0.000 2.480 165 C HA 0.289 4.759 4.460 0.017 0.000 0.317 165 C C 2.237 177.262 174.990 0.058 0.000 1.300 165 C CA 0.370 59.444 59.018 0.094 0.000 1.706 165 C CB -1.912 25.898 27.740 0.116 0.000 1.840 165 C HN 0.683 nan 8.230 nan 0.000 0.596 166 N N 1.466 120.186 118.700 0.033 0.000 2.058 166 N HA -0.125 4.625 4.740 0.017 0.000 0.191 166 N C 1.629 177.144 175.510 0.009 0.000 1.037 166 N CA 1.291 54.363 53.050 0.036 0.000 0.848 166 N CB -0.194 38.313 38.487 0.034 0.000 1.021 166 N HN 0.369 nan 8.380 nan 0.000 0.422 167 L N 0.983 122.191 121.223 -0.025 0.000 1.989 167 L HA -0.179 4.171 4.340 0.017 0.000 0.211 167 L C 1.200 178.094 176.870 0.040 0.000 1.071 167 L CA 1.987 56.822 54.840 -0.008 0.000 0.749 167 L CB -0.978 41.049 42.059 -0.053 0.000 0.890 167 L HN 0.244 nan 8.230 nan 0.000 0.431 168 D N -1.077 119.368 120.400 0.076 0.000 2.106 168 D HA -0.198 4.452 4.640 0.017 0.000 0.191 168 D C 2.212 178.551 176.300 0.064 0.000 0.997 168 D CA 1.781 55.837 54.000 0.094 0.000 0.834 168 D CB -0.484 40.383 40.800 0.112 0.000 0.956 168 D HN 0.279 nan 8.370 nan 0.000 0.448 169 S N -0.171 115.544 115.700 0.026 0.000 2.419 169 S HA -0.078 4.402 4.470 0.017 0.000 0.233 169 S C 2.026 176.647 174.600 0.035 0.000 1.016 169 S CA 0.855 59.058 58.200 0.004 0.000 0.974 169 S CB -0.278 62.828 63.200 -0.156 0.000 0.786 169 S HN 0.396 nan 8.310 nan 0.000 0.492 170 A N 2.019 124.856 122.820 0.029 0.000 1.930 170 A HA -0.067 4.263 4.320 0.017 0.000 0.217 170 A C 2.129 179.777 177.584 0.107 0.000 1.175 170 A CA 1.027 53.089 52.037 0.041 0.000 0.627 170 A CB -0.355 18.661 19.000 0.026 0.000 0.815 170 A HN 0.450 nan 8.150 nan 0.000 0.443 171 R N -1.649 118.925 120.500 0.124 0.000 2.092 171 R HA -0.010 4.340 4.340 0.017 0.000 0.231 171 R C 2.040 178.514 176.300 0.291 0.000 1.119 171 R CA 1.360 57.568 56.100 0.179 0.000 0.970 171 R CB -0.550 29.829 30.300 0.131 0.000 0.864 171 R HN 0.622 nan 8.270 nan 0.000 0.440 172 F N 1.860 121.853 119.950 0.071 0.000 2.095 172 F HA -0.262 4.275 4.527 0.016 0.000 0.298 172 F C 2.425 178.259 175.800 0.056 0.000 1.104 172 F CA 1.337 59.376 58.000 0.064 0.000 1.232 172 F CB 0.102 39.106 39.000 0.008 0.000 0.987 172 F HN -0.092 nan 8.300 nan 0.000 0.475 173 R N -0.916 119.626 120.500 0.069 0.000 2.070 173 R HA -0.230 4.120 4.340 0.017 0.000 0.233 173 R C 2.109 178.374 176.300 -0.059 0.000 1.137 173 R CA 1.975 58.020 56.100 -0.093 0.000 0.945 173 R CB -1.082 29.163 30.300 -0.091 0.000 0.845 173 R HN 0.439 nan 8.270 nan 0.000 0.430 174 Y N 1.775 122.034 120.300 -0.068 0.000 2.040 174 Y HA -0.282 4.277 4.550 0.015 0.000 0.275 174 Y C 1.905 177.778 175.900 -0.045 0.000 1.171 174 Y CA 1.802 59.859 58.100 -0.071 0.000 1.123 174 Y CB -0.436 37.998 38.460 -0.043 0.000 0.963 174 Y HN -0.036 nan 8.280 nan 0.000 0.493 175 L N -0.307 120.857 121.223 -0.099 0.000 2.083 175 L HA -0.242 4.108 4.340 0.017 0.000 0.209 175 L C 2.759 179.533 176.870 -0.159 0.000 1.083 175 L CA 1.723 56.475 54.840 -0.146 0.000 0.752 175 L CB -0.547 41.576 42.059 0.106 0.000 0.899 175 L HN 0.421 nan 8.230 nan 0.000 0.433 176 M N -0.032 119.501 119.600 -0.111 0.000 2.086 176 M HA -0.126 4.364 4.480 0.017 0.000 0.261 176 M C 2.206 178.471 176.300 -0.058 0.000 1.067 176 M CA 2.146 57.434 55.300 -0.019 0.000 1.116 176 M CB -0.461 32.039 32.600 -0.166 0.000 1.348 176 M HN 0.249 nan 8.290 nan 0.000 0.407 177 G N 0.123 108.823 108.800 -0.167 0.000 2.476 177 G HA2 -0.235 3.735 3.960 0.017 0.000 0.218 177 G HA3 -0.235 3.735 3.960 0.017 0.000 0.218 177 G C 1.354 176.129 174.900 -0.210 0.000 1.164 177 G CA 0.970 45.958 45.100 -0.186 0.000 0.768 177 G HN 0.504 nan 8.290 nan 0.000 0.560 178 E N 0.162 120.160 120.200 -0.336 0.000 2.208 178 E HA -0.026 4.333 4.350 0.017 0.000 0.193 178 E C 2.773 179.270 176.600 -0.171 0.000 0.988 178 E CA 0.276 56.505 56.400 -0.285 0.000 0.828 178 E CB -0.029 29.426 29.700 -0.409 0.000 0.763 178 E HN 0.326 nan 8.360 nan 0.000 0.478 179 R N 0.016 120.428 120.500 -0.146 0.000 2.075 179 R HA 0.004 4.354 4.340 0.017 0.000 0.226 179 R C 2.132 178.432 176.300 0.000 0.000 1.114 179 R CA 0.448 56.480 56.100 -0.114 0.000 0.972 179 R CB -0.376 29.797 30.300 -0.212 0.000 0.869 179 R HN 0.113 nan 8.270 nan 0.000 0.437 180 L N -0.240 121.012 121.223 0.049 0.000 2.341 180 L HA 0.169 4.519 4.340 0.017 0.000 0.214 180 L C 1.165 178.038 176.870 0.004 0.000 1.115 180 L CA 1.415 56.286 54.840 0.052 0.000 0.820 180 L CB -0.686 41.409 42.059 0.060 0.000 0.944 180 L HN 0.542 nan 8.230 nan 0.000 0.452 181 G N -0.567 108.217 108.800 -0.027 0.000 2.137 181 G HA2 -0.207 3.763 3.960 0.017 0.000 0.237 181 G HA3 -0.207 3.763 3.960 0.017 0.000 0.237 181 G C 0.098 174.991 174.900 -0.012 0.000 1.002 181 G CA 0.254 45.339 45.100 -0.026 0.000 0.702 181 G HN 0.169 nan 8.290 nan 0.000 0.515 182 V N 0.655 120.557 119.914 -0.019 0.000 2.513 182 V HA 0.498 4.628 4.120 0.017 0.000 0.299 182 V C 0.949 177.043 176.094 0.000 0.000 1.035 182 V CA -1.508 60.793 62.300 0.002 0.000 0.889 182 V CB 1.746 33.567 31.823 -0.004 0.000 0.988 182 V HN 0.414 nan 8.190 nan 0.000 0.440 183 H N 6.425 125.473 119.070 -0.036 0.000 3.038 183 H HA 0.025 4.592 4.556 0.018 0.000 0.338 183 H C -1.618 173.677 175.328 -0.055 0.000 1.041 183 H CA -0.701 55.330 56.048 -0.029 0.000 1.394 183 H CB 1.807 31.561 29.762 -0.012 0.000 1.357 183 H HN 0.394 nan 8.280 nan 0.000 0.600 184 P HA -0.195 nan 4.420 nan 0.000 0.216 184 P C 1.870 179.118 177.300 -0.088 0.000 1.150 184 P CA 0.532 63.530 63.100 -0.170 0.000 0.843 184 P CB 0.224 31.831 31.700 -0.155 0.000 0.787 185 L N -0.250 121.042 121.223 0.116 0.000 2.129 185 L HA -0.147 4.203 4.340 0.017 0.000 0.212 185 L C 1.953 178.777 176.870 -0.076 0.000 1.087 185 L CA 1.924 56.823 54.840 0.098 0.000 0.757 185 L CB -1.499 40.703 42.059 0.239 0.000 0.896 185 L HN -0.082 nan 8.230 nan 0.000 0.434 186 S N -2.286 113.374 115.700 -0.067 0.000 2.575 186 S HA 0.088 4.568 4.470 0.017 0.000 0.215 186 S C 0.552 174.959 174.600 -0.323 0.000 0.966 186 S CA -0.220 57.907 58.200 -0.121 0.000 0.911 186 S CB -0.265 62.943 63.200 0.013 0.000 0.780 186 S HN 0.371 nan 8.310 nan 0.000 0.514 187 C N 3.158 122.209 119.300 -0.414 0.000 2.322 187 C HA 0.541 5.011 4.460 0.017 0.000 0.324 187 C C -0.023 174.661 174.990 -0.510 0.000 1.284 187 C CA -1.250 57.573 59.018 -0.324 0.000 1.606 187 C CB -0.083 27.532 27.740 -0.208 0.000 2.251 187 C HN 0.451 nan 8.230 nan 0.000 0.502 188 H N 1.146 120.196 119.070 -0.032 0.000 2.459 188 H HA 0.689 5.254 4.556 0.015 0.000 0.332 188 H C 0.169 175.489 175.328 -0.015 0.000 1.094 188 H CA 0.036 56.080 56.048 -0.006 0.000 1.224 188 H CB 2.061 31.886 29.762 0.106 0.000 1.449 188 H HN 1.004 nan 8.280 nan 0.000 0.484 189 G N 2.284 111.073 108.800 -0.017 0.000 2.715 189 G HA2 0.273 4.243 3.960 0.017 0.000 0.297 189 G HA3 0.273 4.243 3.960 0.017 0.000 0.297 189 G C -2.022 172.866 174.900 -0.019 0.000 1.386 189 G CA -0.803 44.352 45.100 0.093 0.000 1.157 189 G HN 0.345 nan 8.290 nan 0.000 0.585 190 W N 2.134 123.567 121.300 0.222 0.000 2.478 190 W HA 0.674 5.344 4.660 0.017 0.000 0.318 190 W C -0.365 176.115 176.519 -0.064 0.000 1.062 190 W CA -1.036 56.362 57.345 0.089 0.000 1.210 190 W CB 1.711 31.188 29.460 0.028 0.000 1.325 190 W HN 0.152 nan 8.180 nan 0.000 0.496 191 I N 5.322 125.892 120.570 -0.000 0.000 2.359 191 I HA 0.245 4.425 4.170 0.017 0.000 0.284 191 I C -0.233 175.887 176.117 0.006 0.000 1.018 191 I CA -1.192 60.023 61.300 -0.142 0.000 1.173 191 I CB 0.181 38.058 38.000 -0.204 0.000 1.326 191 I HN 0.220 nan 8.210 nan 0.000 0.462 192 L N 4.514 125.723 121.223 -0.023 0.000 2.397 192 L HA 0.924 5.274 4.340 0.017 0.000 0.266 192 L C 1.010 177.869 176.870 -0.018 0.000 1.040 192 L CA 0.582 55.424 54.840 0.003 0.000 0.800 192 L CB 1.266 43.301 42.059 -0.040 0.000 1.324 192 L HN 0.831 nan 8.230 nan 0.000 0.469 193 G N 0.121 108.913 108.800 -0.014 0.000 2.498 193 G HA2 -0.224 3.746 3.960 0.017 0.000 0.251 193 G HA3 -0.224 3.746 3.960 0.017 0.000 0.251 193 G C -0.148 174.782 174.900 0.051 0.000 1.170 193 G CA 0.026 45.127 45.100 0.001 0.000 0.944 193 G HN 0.724 nan 8.290 nan 0.000 0.567 194 E N 0.705 120.937 120.200 0.054 0.000 2.360 194 E HA 0.270 4.629 4.350 0.017 0.000 0.269 194 E C -0.081 176.565 176.600 0.077 0.000 1.022 194 E CA -0.319 56.124 56.400 0.071 0.000 0.887 194 E CB 0.380 30.108 29.700 0.046 0.000 0.990 194 E HN 0.596 nan 8.360 nan 0.000 0.426 195 H N 3.498 122.592 119.070 0.040 0.000 3.045 195 H HA 0.367 4.934 4.556 0.018 0.000 0.254 195 H C -0.230 175.108 175.328 0.016 0.000 1.747 195 H CA 0.773 56.837 56.048 0.026 0.000 1.444 195 H CB -0.439 29.339 29.762 0.027 0.000 1.778 195 H HN 0.601 nan 8.280 nan 0.000 0.544 196 G N 2.223 110.862 108.800 -0.269 0.000 2.364 196 G HA2 -0.058 3.912 3.960 0.017 0.000 0.286 196 G HA3 -0.058 3.912 3.960 0.017 0.000 0.286 196 G C -0.111 174.751 174.900 -0.063 0.000 1.241 196 G CA -0.233 44.741 45.100 -0.210 0.000 0.887 196 G HN 0.295 nan 8.290 nan 0.000 0.484 197 D N 0.415 120.819 120.400 0.007 0.000 2.178 197 D HA -0.070 4.580 4.640 0.017 0.000 0.201 197 D C 2.516 178.857 176.300 0.069 0.000 0.980 197 D CA 1.911 55.945 54.000 0.057 0.000 0.842 197 D CB -0.046 40.799 40.800 0.076 0.000 0.948 197 D HN 0.414 nan 8.370 nan 0.000 0.472 198 S N -0.061 115.676 115.700 0.060 0.000 2.634 198 S HA 0.070 4.550 4.470 0.017 0.000 0.221 198 S C 0.705 175.359 174.600 0.089 0.000 0.952 198 S CA -0.498 57.748 58.200 0.076 0.000 0.930 198 S CB -0.380 62.849 63.200 0.049 0.000 0.780 198 S HN 0.107 nan 8.310 nan 0.000 0.498 199 S N 1.206 116.970 115.700 0.108 0.000 2.568 199 S HA 0.392 4.872 4.470 0.017 0.000 0.282 199 S C 0.005 174.619 174.600 0.023 0.000 1.338 199 S CA -0.664 57.589 58.200 0.088 0.000 1.045 199 S CB 0.610 63.877 63.200 0.112 0.000 0.873 199 S HN 0.313 nan 8.310 nan 0.000 0.516 200 V N 3.986 123.825 119.914 -0.125 0.000 2.370 200 V HA 0.468 4.598 4.120 0.017 0.000 0.279 200 V C -2.189 173.601 176.094 -0.506 0.000 1.029 200 V CA -2.055 60.071 62.300 -0.291 0.000 0.870 200 V CB 0.842 32.567 31.823 -0.163 0.000 0.984 200 V HN 0.839 nan 8.190 nan 0.000 0.451 201 P HA 0.240 nan 4.420 nan 0.000 0.286 201 P C -0.435 176.389 177.300 -0.794 0.000 1.269 201 P CA -0.256 62.215 63.100 -1.048 0.000 0.787 201 P CB 1.557 32.297 31.700 -1.601 0.000 0.920 202 V N 5.335 124.992 119.914 -0.428 0.000 2.174 202 V HA 0.076 4.206 4.120 0.017 0.000 0.259 202 V C 1.104 177.186 176.094 -0.020 0.000 1.261 202 V CA -0.147 62.055 62.300 -0.163 0.000 1.137 202 V CB -1.041 30.780 31.823 -0.003 0.000 1.290 202 V HN 0.638 nan 8.190 nan 0.000 0.486 203 W N 1.854 123.212 121.300 0.096 0.000 2.321 203 W HA -0.273 4.397 4.660 0.017 0.000 0.306 203 W C 2.668 179.230 176.519 0.071 0.000 1.217 203 W CA 1.410 58.819 57.345 0.108 0.000 1.257 203 W CB -0.350 29.148 29.460 0.064 0.000 1.145 203 W HN 0.664 nan 8.180 nan 0.000 0.509 204 S N -0.341 115.524 115.700 0.274 0.000 2.469 204 S HA -0.038 4.442 4.470 0.017 0.000 0.238 204 S C 1.685 176.362 174.600 0.129 0.000 0.998 204 S CA 1.219 59.515 58.200 0.159 0.000 0.957 204 S CB -0.620 62.645 63.200 0.107 0.000 0.764 204 S HN 0.241 nan 8.310 nan 0.000 0.514 205 G N 0.176 109.070 108.800 0.156 0.000 3.192 205 G HA2 0.407 4.377 3.960 0.017 0.000 0.239 205 G HA3 0.407 4.377 3.960 0.017 0.000 0.239 205 G C -0.024 174.999 174.900 0.205 0.000 1.084 205 G CA -0.200 44.992 45.100 0.153 0.000 0.784 205 G HN 0.385 nan 8.290 nan 0.000 0.540 206 V N 2.912 122.951 119.914 0.208 0.000 2.521 206 V HA 0.301 4.431 4.120 0.017 0.000 0.286 206 V C -0.007 176.142 176.094 0.093 0.000 1.034 206 V CA -0.258 62.139 62.300 0.162 0.000 1.045 206 V CB 0.480 32.399 31.823 0.160 0.000 0.974 206 V HN 0.642 nan 8.190 nan 0.000 0.480 207 N N 3.339 122.097 118.700 0.095 0.000 2.710 207 N HA 0.343 5.093 4.740 0.017 0.000 0.257 207 N C -0.883 174.693 175.510 0.109 0.000 1.327 207 N CA -0.677 52.422 53.050 0.081 0.000 0.861 207 N CB 2.304 40.857 38.487 0.110 0.000 1.532 207 N HN 0.130 nan 8.380 nan 0.000 0.499 208 V N -0.160 119.795 119.914 0.069 0.000 3.548 208 V HA 0.113 4.243 4.120 0.017 0.000 0.279 208 V C 1.213 177.361 176.094 0.090 0.000 1.446 208 V CA 0.299 62.649 62.300 0.082 0.000 1.023 208 V CB 0.417 32.252 31.823 0.020 0.000 0.820 208 V HN 0.792 nan 8.190 nan 0.000 0.438 209 S N -0.096 115.612 115.700 0.014 0.000 2.632 209 S HA 0.252 4.732 4.470 0.017 0.000 0.267 209 S C 1.391 175.986 174.600 -0.008 0.000 1.193 209 S CA 0.382 58.593 58.200 0.018 0.000 1.003 209 S CB 0.828 64.042 63.200 0.023 0.000 1.073 209 S HN 0.332 nan 8.310 nan 0.000 0.553 210 K N -0.037 120.351 120.400 -0.021 0.000 3.852 210 K HA -0.337 3.993 4.320 0.017 0.000 0.236 210 K C 1.275 177.869 176.600 -0.010 0.000 0.834 210 K CA 2.205 58.489 56.287 -0.005 0.000 0.871 210 K CB -1.209 31.314 32.500 0.039 0.000 1.796 210 K HN 0.661 nan 8.250 nan 0.000 0.587 211 N N 0.310 119.007 118.700 -0.005 0.000 2.309 211 N HA -0.096 4.654 4.740 0.017 0.000 0.182 211 N C 1.678 177.180 175.510 -0.013 0.000 1.018 211 N CA 1.143 54.187 53.050 -0.010 0.000 0.876 211 N CB -0.111 38.373 38.487 -0.004 0.000 0.972 211 N HN 0.372 nan 8.380 nan 0.000 0.434 212 L N -1.124 120.094 121.223 -0.008 0.000 2.270 212 L HA 0.021 4.371 4.340 0.017 0.000 0.210 212 L C 0.224 177.115 176.870 0.034 0.000 1.104 212 L CA 0.618 55.461 54.840 0.004 0.000 0.804 212 L CB -0.041 42.016 42.059 -0.004 0.000 0.937 212 L HN 0.193 nan 8.230 nan 0.000 0.450 213 H N -0.365 118.644 119.070 -0.102 0.000 2.651 213 H HA 0.209 4.775 4.556 0.017 0.000 0.252 213 H C -2.125 173.131 175.328 -0.121 0.000 1.365 213 H CA -1.453 54.523 56.048 -0.120 0.000 1.539 213 H CB 1.173 30.827 29.762 -0.180 0.000 1.621 213 H HN -0.179 nan 8.280 nan 0.000 0.526 214 P HA -0.096 nan 4.420 nan 0.000 0.223 214 P C 0.646 177.842 177.300 -0.173 0.000 1.151 214 P CA 0.849 63.865 63.100 -0.140 0.000 0.787 214 P CB 0.472 32.108 31.700 -0.107 0.000 0.788 215 E N -0.712 119.307 120.200 -0.302 0.000 2.427 215 E HA 0.008 4.368 4.350 0.017 0.000 0.196 215 E C 0.655 177.171 176.600 -0.140 0.000 1.028 215 E CA -0.100 56.153 56.400 -0.245 0.000 0.864 215 E CB -0.745 28.768 29.700 -0.311 0.000 0.813 215 E HN 0.178 nan 8.360 nan 0.000 0.514 216 L N 0.862 122.048 121.223 -0.063 0.000 2.559 216 L HA 0.274 4.624 4.340 0.017 0.000 0.274 216 L C 0.630 177.184 176.870 -0.527 0.000 1.205 216 L CA 1.268 56.008 54.840 -0.166 0.000 0.907 216 L CB -0.264 41.691 42.059 -0.173 0.000 1.153 216 L HN 0.274 nan 8.230 nan 0.000 0.490 217 G N 2.444 110.719 108.800 -0.875 0.000 2.498 217 G HA2 -0.194 3.776 3.960 0.017 0.000 0.651 217 G HA3 -0.194 3.776 3.960 0.017 0.000 0.651 217 G C -0.090 174.580 174.900 -0.382 0.000 1.284 217 G CA -0.539 43.799 45.100 -1.269 0.000 0.950 217 G HN 0.711 nan 8.290 nan 0.000 0.511 218 T N 2.318 116.802 114.554 -0.117 0.000 2.559 218 T HA 0.272 4.632 4.350 0.017 0.000 0.211 218 T C 0.666 175.398 174.700 0.054 0.000 1.129 218 T CA 2.214 64.360 62.100 0.077 0.000 3.729 218 T CB -1.124 67.801 68.868 0.095 0.000 0.699 218 T HN 0.993 nan 8.240 nan 0.000 0.253 219 D N 0.346 120.779 120.400 0.055 0.000 4.515 219 D HA 0.630 5.280 4.640 0.017 0.000 0.237 219 D C 0.763 177.108 176.300 0.075 0.000 1.726 219 D CA 0.054 54.087 54.000 0.054 0.000 1.128 219 D CB -0.024 40.785 40.800 0.015 0.000 1.677 219 D HN 0.255 nan 8.370 nan 0.000 0.603 220 A N -0.736 122.128 122.820 0.074 0.000 1.594 220 A HA 0.245 4.575 4.320 0.017 0.000 0.200 220 A C -0.272 177.395 177.584 0.139 0.000 1.674 220 A CA 0.077 52.174 52.037 0.099 0.000 1.272 220 A CB -0.314 18.728 19.000 0.069 0.000 1.157 220 A HN 0.342 nan 8.150 nan 0.000 0.486 221 D N 0.621 121.066 120.400 0.074 0.000 2.313 221 D HA 0.535 5.185 4.640 0.017 0.000 0.247 221 D C -0.136 176.142 176.300 -0.037 0.000 1.094 221 D CA 0.486 54.511 54.000 0.042 0.000 0.925 221 D CB 1.593 42.396 40.800 0.005 0.000 1.188 221 D HN 0.393 nan 8.370 nan 0.000 0.430 222 K N -0.170 120.121 120.400 -0.181 0.000 5.904 222 K HA -0.076 4.254 4.320 0.017 0.000 0.801 222 K C -0.688 175.660 176.600 -0.420 0.000 0.884 222 K CA -0.416 55.740 56.287 -0.219 0.000 1.101 222 K CB -0.198 32.258 32.500 -0.073 0.000 2.131 222 K HN 0.349 nan 8.250 nan 0.000 1.083 223 E N 1.210 121.279 120.200 -0.219 0.000 2.499 223 E HA 0.160 4.520 4.350 0.017 0.000 0.199 223 E C -0.966 175.483 176.600 -0.251 0.000 1.016 223 E CA -0.234 56.067 56.400 -0.165 0.000 0.933 223 E CB 0.156 29.861 29.700 0.008 0.000 1.050 223 E HN 0.438 nan 8.360 nan 0.000 0.462 224 H N -0.547 118.516 119.070 -0.012 0.000 2.385 224 H HA -0.176 4.390 4.556 0.016 0.000 0.319 224 H C -0.201 175.086 175.328 -0.069 0.000 0.985 224 H CA 0.769 56.808 56.048 -0.016 0.000 1.067 224 H CB -1.725 28.022 29.762 -0.026 0.000 1.610 224 H HN 0.504 nan 8.280 nan 0.000 0.361 225 W N 1.247 122.542 121.300 -0.007 0.000 2.402 225 W HA -0.066 4.603 4.660 0.015 0.000 0.286 225 W C 2.446 179.022 176.519 0.095 0.000 1.221 225 W CA 0.994 58.324 57.345 -0.025 0.000 1.257 225 W CB 0.045 29.388 29.460 -0.194 0.000 1.120 225 W HN 0.283 nan 8.180 nan 0.000 0.551 226 K N 0.402 120.938 120.400 0.227 0.000 2.113 226 K HA -0.229 4.101 4.320 0.017 0.000 0.208 226 K C 2.024 178.834 176.600 0.351 0.000 1.047 226 K CA 1.617 58.084 56.287 0.299 0.000 0.928 226 K CB -0.380 32.246 32.500 0.210 0.000 0.716 226 K HN 0.157 nan 8.250 nan 0.000 0.446 227 A N 0.488 123.448 122.820 0.235 0.000 2.067 227 A HA -0.078 4.252 4.320 0.017 0.000 0.219 227 A C 2.159 179.854 177.584 0.185 0.000 1.158 227 A CA 1.137 53.267 52.037 0.155 0.000 0.661 227 A CB -0.280 18.764 19.000 0.073 0.000 0.801 227 A HN 0.136 nan 8.150 nan 0.000 0.452 228 V N -0.545 119.537 119.914 0.279 0.000 2.358 228 V HA -0.268 3.862 4.120 0.017 0.000 0.246 228 V C 2.460 178.810 176.094 0.427 0.000 1.047 228 V CA 2.386 64.894 62.300 0.348 0.000 1.035 228 V CB -1.035 31.070 31.823 0.469 0.000 0.658 228 V HN 0.857 nan 8.190 nan 0.000 0.452 229 H N 0.599 119.931 119.070 0.437 0.000 2.321 229 H HA -0.113 4.452 4.556 0.016 0.000 0.300 229 H C 2.279 177.687 175.328 0.133 0.000 1.087 229 H CA 1.868 58.030 56.048 0.189 0.000 1.319 229 H CB -0.080 29.769 29.762 0.145 0.000 1.379 229 H HN 0.141 nan 8.280 nan 0.000 0.501 230 K N 0.433 120.818 120.400 -0.024 0.000 2.002 230 K HA -0.155 4.175 4.320 0.017 0.000 0.209 230 K C 2.126 178.702 176.600 -0.041 0.000 1.048 230 K CA 1.790 58.027 56.287 -0.083 0.000 0.930 230 K CB -0.184 32.332 32.500 0.027 0.000 0.714 230 K HN 0.759 nan 8.250 nan 0.000 0.438 231 E N 0.587 120.810 120.200 0.037 0.000 2.153 231 E HA -0.128 4.232 4.350 0.017 0.000 0.194 231 E C 2.055 178.677 176.600 0.037 0.000 0.988 231 E CA 1.011 57.440 56.400 0.048 0.000 0.811 231 E CB -0.468 29.275 29.700 0.072 0.000 0.746 231 E HN -0.048 nan 8.360 nan 0.000 0.466 232 V N 1.928 121.858 119.914 0.026 0.000 2.255 232 V HA -0.278 3.852 4.120 0.017 0.000 0.247 232 V C 2.590 178.650 176.094 -0.056 0.000 1.051 232 V CA 1.783 64.089 62.300 0.010 0.000 1.018 232 V CB -0.405 31.430 31.823 0.021 0.000 0.641 232 V HN 0.181 nan 8.190 nan 0.000 0.445 233 V N 0.356 120.173 119.914 -0.162 0.000 2.287 233 V HA -0.271 3.859 4.120 0.017 0.000 0.248 233 V C 2.032 178.172 176.094 0.078 0.000 1.053 233 V CA 2.301 64.543 62.300 -0.097 0.000 1.027 233 V CB -0.718 31.006 31.823 -0.164 0.000 0.646 233 V HN 0.595 nan 8.190 nan 0.000 0.447 234 D N -0.061 120.404 120.400 0.108 0.000 2.355 234 D HA -0.038 4.612 4.640 0.017 0.000 0.218 234 D C 2.312 178.715 176.300 0.171 0.000 1.004 234 D CA 1.132 55.285 54.000 0.256 0.000 0.880 234 D CB -0.040 40.839 40.800 0.132 0.000 0.911 234 D HN 0.616 nan 8.370 nan 0.000 0.528 235 S N 1.189 116.924 115.700 0.059 0.000 2.359 235 S HA -0.209 4.271 4.470 0.017 0.000 0.224 235 S C 2.262 176.845 174.600 -0.028 0.000 1.035 235 S CA 1.264 59.478 58.200 0.024 0.000 1.018 235 S CB -0.478 62.739 63.200 0.027 0.000 0.876 235 S HN 0.219 nan 8.310 nan 0.000 0.448 236 A N 1.276 124.018 122.820 -0.130 0.000 1.892 236 A HA -0.067 4.263 4.320 0.017 0.000 0.218 236 A C 2.077 179.534 177.584 -0.212 0.000 1.188 236 A CA 1.754 53.652 52.037 -0.232 0.000 0.631 236 A CB -1.426 17.309 19.000 -0.441 0.000 0.822 236 A HN 0.702 nan 8.150 nan 0.000 0.447 237 Y N 0.381 120.670 120.300 -0.017 0.000 2.165 237 Y HA -0.203 4.358 4.550 0.018 0.000 0.286 237 Y C 2.659 178.549 175.900 -0.017 0.000 1.155 237 Y CA 1.383 59.473 58.100 -0.017 0.000 1.164 237 Y CB -0.186 38.262 38.460 -0.021 0.000 0.978 237 Y HN 0.354 nan 8.280 nan 0.000 0.513 238 E N -0.191 120.098 120.200 0.149 0.000 2.106 238 E HA -0.129 4.230 4.350 0.017 0.000 0.192 238 E C 2.319 178.933 176.600 0.024 0.000 0.984 238 E CA 1.436 57.880 56.400 0.074 0.000 0.806 238 E CB -0.360 29.374 29.700 0.057 0.000 0.750 238 E HN 0.359 nan 8.360 nan 0.000 0.458 239 V N 1.655 121.566 119.914 -0.005 0.000 2.453 239 V HA -0.183 3.947 4.120 0.017 0.000 0.247 239 V C 2.380 178.433 176.094 -0.068 0.000 1.048 239 V CA 1.074 63.345 62.300 -0.048 0.000 1.049 239 V CB -0.431 31.350 31.823 -0.071 0.000 0.672 239 V HN 0.162 nan 8.190 nan 0.000 0.457 240 I N 0.343 120.890 120.570 -0.038 0.000 2.226 240 I HA -0.293 3.887 4.170 0.017 0.000 0.245 240 I C 2.593 178.712 176.117 0.003 0.000 1.100 240 I CA 2.002 63.291 61.300 -0.019 0.000 1.374 240 I CB -0.373 37.639 38.000 0.020 0.000 1.057 240 I HN 0.284 nan 8.210 nan 0.000 0.413 241 K N 0.712 121.128 120.400 0.026 0.000 2.057 241 K HA -0.214 4.116 4.320 0.017 0.000 0.207 241 K C 2.094 178.696 176.600 0.004 0.000 1.049 241 K CA 1.495 57.798 56.287 0.027 0.000 0.931 241 K CB 0.035 32.559 32.500 0.039 0.000 0.714 241 K HN 0.081 nan 8.250 nan 0.000 0.440 242 L N 1.320 122.535 121.223 -0.013 0.000 2.102 242 L HA -0.052 4.298 4.340 0.017 0.000 0.202 242 L C 2.030 178.871 176.870 -0.048 0.000 1.076 242 L CA 1.846 56.672 54.840 -0.024 0.000 0.761 242 L CB -0.338 41.706 42.059 -0.024 0.000 0.921 242 L HN 0.300 nan 8.230 nan 0.000 0.444 243 K N -2.608 117.728 120.400 -0.105 0.000 2.373 243 K HA 0.398 4.728 4.320 0.017 0.000 0.200 243 K C 1.152 177.652 176.600 -0.166 0.000 1.054 243 K CA 0.770 56.959 56.287 -0.163 0.000 1.065 243 K CB 0.783 33.103 32.500 -0.301 0.000 0.886 243 K HN 0.160 nan 8.250 nan 0.000 0.546 244 G N 0.935 109.679 108.800 -0.094 0.000 2.259 244 G HA2 -0.255 3.715 3.960 0.017 0.000 0.217 244 G HA3 -0.255 3.715 3.960 0.017 0.000 0.217 244 G C -0.145 174.855 174.900 0.166 0.000 1.001 244 G CA 0.281 45.417 45.100 0.059 0.000 0.627 244 G HN 0.560 nan 8.290 nan 0.000 0.501 245 Y N -1.584 118.695 120.300 -0.035 0.000 2.814 245 Y HA 0.638 5.197 4.550 0.015 0.000 0.348 245 Y C -0.460 175.394 175.900 -0.077 0.000 1.245 245 Y CA -0.456 57.609 58.100 -0.057 0.000 1.086 245 Y CB 0.469 38.885 38.460 -0.073 0.000 1.373 245 Y HN 0.864 nan 8.280 nan 0.000 0.451 246 T N -0.919 113.653 114.554 0.030 0.000 2.856 246 T HA 0.652 5.012 4.350 0.017 0.000 0.283 246 T C 0.039 174.750 174.700 0.018 0.000 1.008 246 T CA 0.097 62.158 62.100 -0.064 0.000 0.997 246 T CB 1.593 70.431 68.868 -0.050 0.000 0.992 246 T HN 1.573 nan 8.240 nan 0.000 0.454 247 S N 0.974 116.601 115.700 -0.122 0.000 2.874 247 S HA 0.108 4.588 4.470 0.017 0.000 0.271 247 S C 1.099 175.594 174.600 -0.175 0.000 1.061 247 S CA -0.583 57.492 58.200 -0.208 0.000 1.029 247 S CB -0.700 62.278 63.200 -0.371 0.000 0.925 247 S HN 0.782 nan 8.310 nan 0.000 0.459 248 W N 2.779 124.094 121.300 0.025 0.000 2.408 248 W HA 0.352 5.023 4.660 0.018 0.000 0.311 248 W C 2.994 179.506 176.519 -0.012 0.000 1.190 248 W CA 0.677 58.024 57.345 0.002 0.000 1.321 248 W CB -0.376 29.076 29.460 -0.014 0.000 1.143 248 W HN 0.474 nan 8.180 nan 0.000 0.501 249 A N 0.351 123.272 122.820 0.168 0.000 1.902 249 A HA -0.198 4.132 4.320 0.017 0.000 0.217 249 A C 1.890 179.506 177.584 0.052 0.000 1.181 249 A CA 1.748 53.833 52.037 0.080 0.000 0.623 249 A CB -0.904 18.115 19.000 0.032 0.000 0.818 249 A HN 0.287 nan 8.150 nan 0.000 0.443 250 I N 0.204 120.791 120.570 0.028 0.000 2.315 250 I HA -0.074 4.106 4.170 0.017 0.000 0.248 250 I C 2.245 178.374 176.117 0.021 0.000 1.117 250 I CA 1.530 62.832 61.300 0.002 0.000 1.404 250 I CB -0.700 37.287 38.000 -0.022 0.000 1.071 250 I HN 0.200 nan 8.210 nan 0.000 0.419 251 G N 0.635 109.465 108.800 0.049 0.000 2.440 251 G HA2 -0.225 3.745 3.960 0.017 0.000 0.218 251 G HA3 -0.225 3.745 3.960 0.017 0.000 0.218 251 G C 1.672 176.618 174.900 0.076 0.000 1.154 251 G CA 1.197 46.337 45.100 0.068 0.000 0.767 251 G HN 0.463 nan 8.290 nan 0.000 0.552 252 L N 0.605 121.883 121.223 0.091 0.000 2.027 252 L HA -0.065 4.285 4.340 0.017 0.000 0.206 252 L C 3.146 180.048 176.870 0.053 0.000 1.074 252 L CA 1.458 56.344 54.840 0.076 0.000 0.745 252 L CB -0.490 41.615 42.059 0.078 0.000 0.898 252 L HN 0.385 nan 8.230 nan 0.000 0.433 253 S N -0.404 115.319 115.700 0.040 0.000 2.383 253 S HA -0.128 4.352 4.470 0.017 0.000 0.227 253 S C 1.967 176.571 174.600 0.008 0.000 1.026 253 S CA 1.211 59.425 58.200 0.024 0.000 0.981 253 S CB -0.184 63.020 63.200 0.007 0.000 0.818 253 S HN 0.168 nan 8.310 nan 0.000 0.472 254 V N 2.274 122.190 119.914 0.005 0.000 2.407 254 V HA -0.081 4.049 4.120 0.017 0.000 0.248 254 V C 2.981 179.078 176.094 0.006 0.000 1.055 254 V CA 1.617 63.915 62.300 -0.004 0.000 1.049 254 V CB -1.426 30.398 31.823 0.002 0.000 0.662 254 V HN 0.635 nan 8.190 nan 0.000 0.455 255 A N 0.128 122.964 122.820 0.026 0.000 1.972 255 A HA -0.288 4.042 4.320 0.017 0.000 0.219 255 A C 2.028 179.635 177.584 0.038 0.000 1.169 255 A CA 2.069 54.127 52.037 0.035 0.000 0.635 255 A CB -0.595 18.434 19.000 0.048 0.000 0.810 255 A HN 0.602 nan 8.150 nan 0.000 0.446 256 D N 0.039 120.465 120.400 0.043 0.000 2.084 256 D HA -0.127 4.523 4.640 0.017 0.000 0.194 256 D C 1.834 178.153 176.300 0.033 0.000 0.990 256 D CA 1.514 55.561 54.000 0.078 0.000 0.826 256 D CB -0.257 40.612 40.800 0.114 0.000 0.971 256 D HN 0.405 nan 8.370 nan 0.000 0.453 257 L N 0.077 121.244 121.223 -0.093 0.000 2.027 257 L HA -0.033 4.317 4.340 0.017 0.000 0.206 257 L C 2.694 179.519 176.870 -0.075 0.000 1.074 257 L CA 1.124 55.822 54.840 -0.236 0.000 0.745 257 L CB -0.587 41.336 42.059 -0.227 0.000 0.898 257 L HN 0.055 nan 8.230 nan 0.000 0.433 258 A N -0.350 122.456 122.820 -0.023 0.000 1.940 258 A HA -0.263 4.067 4.320 0.017 0.000 0.219 258 A C 2.274 179.877 177.584 0.031 0.000 1.176 258 A CA 1.878 53.921 52.037 0.010 0.000 0.631 258 A CB -0.519 18.492 19.000 0.017 0.000 0.814 258 A HN 0.461 nan 8.150 nan 0.000 0.446 259 E N -0.107 120.119 120.200 0.044 0.000 2.110 259 E HA -0.127 4.233 4.350 0.017 0.000 0.193 259 E C 2.065 178.712 176.600 0.079 0.000 0.988 259 E CA 1.252 57.690 56.400 0.062 0.000 0.804 259 E CB -0.019 29.725 29.700 0.073 0.000 0.745 259 E HN 0.621 nan 8.360 nan 0.000 0.458 260 S N 0.328 116.091 115.700 0.105 0.000 2.406 260 S HA -0.079 4.401 4.470 0.017 0.000 0.228 260 S C 1.889 176.546 174.600 0.094 0.000 1.020 260 S CA 0.595 58.881 58.200 0.143 0.000 0.965 260 S CB -0.067 63.301 63.200 0.279 0.000 0.798 260 S HN 0.237 nan 8.310 nan 0.000 0.488 261 I N 1.376 121.983 120.570 0.062 0.000 2.193 261 I HA -0.140 4.040 4.170 0.017 0.000 0.240 261 I C 2.350 178.498 176.117 0.052 0.000 1.084 261 I CA 0.962 62.294 61.300 0.053 0.000 1.365 261 I CB -0.272 37.753 38.000 0.042 0.000 1.064 261 I HN 0.235 nan 8.210 nan 0.000 0.410 262 M N 0.110 119.740 119.600 0.049 0.000 2.213 262 M HA -0.181 4.309 4.480 0.017 0.000 0.263 262 M C 1.985 178.314 176.300 0.048 0.000 1.062 262 M CA 1.791 57.119 55.300 0.047 0.000 1.105 262 M CB -1.007 31.620 32.600 0.044 0.000 1.385 262 M HN 0.132 nan 8.290 nan 0.000 0.417 263 K N -0.528 119.903 120.400 0.051 0.000 2.353 263 K HA 0.050 4.380 4.320 0.017 0.000 0.195 263 K C 0.319 176.949 176.600 0.049 0.000 1.031 263 K CA -0.080 56.236 56.287 0.048 0.000 1.079 263 K CB 0.244 32.774 32.500 0.050 0.000 0.857 263 K HN 0.206 nan 8.250 nan 0.000 0.535 264 N N 1.005 119.738 118.700 0.054 0.000 2.740 264 N HA -0.189 4.561 4.740 0.017 0.000 0.248 264 N C 0.031 175.575 175.510 0.056 0.000 1.062 264 N CA 0.306 53.388 53.050 0.053 0.000 0.704 264 N CB -1.368 37.145 38.487 0.043 0.000 0.968 264 N HN 0.207 nan 8.380 nan 0.000 0.547 265 L N -0.237 121.027 121.223 0.068 0.000 2.362 265 L HA 0.018 4.368 4.340 0.017 0.000 0.219 265 L C 1.111 178.019 176.870 0.062 0.000 1.134 265 L CA 0.842 55.720 54.840 0.063 0.000 0.807 265 L CB -0.293 41.812 42.059 0.076 0.000 0.927 265 L HN 0.326 nan 8.230 nan 0.000 0.447 266 R N 0.539 121.083 120.500 0.075 0.000 3.267 266 R HA -0.140 4.210 4.340 0.017 0.000 0.254 266 R C -0.091 176.246 176.300 0.063 0.000 0.993 266 R CA 0.300 56.441 56.100 0.069 0.000 0.670 266 R CB -1.673 28.654 30.300 0.045 0.000 1.125 266 R HN 0.393 nan 8.270 nan 0.000 0.434 267 R N 0.231 120.783 120.500 0.087 0.000 2.528 267 R HA 0.411 4.761 4.340 0.017 0.000 0.271 267 R C 0.299 176.589 176.300 -0.017 0.000 1.056 267 R CA -0.641 55.462 56.100 0.005 0.000 1.117 267 R CB 1.241 31.505 30.300 -0.060 0.000 1.085 267 R HN -0.064 nan 8.270 nan 0.000 0.530 268 V N 3.646 123.529 119.914 -0.051 0.000 2.465 268 V HA 0.221 4.351 4.120 0.017 0.000 0.279 268 V C -0.013 176.134 176.094 0.088 0.000 1.045 268 V CA -0.080 62.254 62.300 0.056 0.000 0.938 268 V CB 1.018 32.873 31.823 0.054 0.000 0.986 268 V HN 0.634 nan 8.190 nan 0.000 0.467 269 H N 5.004 124.244 119.070 0.284 0.000 2.771 269 H HA 0.333 4.896 4.556 0.013 0.000 0.361 269 H C -2.671 172.880 175.328 0.371 0.000 1.108 269 H CA -1.835 54.408 56.048 0.324 0.000 1.201 269 H CB 2.716 32.583 29.762 0.174 0.000 1.681 269 H HN 0.352 nan 8.280 nan 0.000 0.534 270 P HA 0.114 nan 4.420 nan 0.000 0.267 270 P C -0.221 177.225 177.300 0.243 0.000 1.328 270 P CA 0.270 63.626 63.100 0.426 0.000 0.990 270 P CB -0.326 31.621 31.700 0.412 0.000 1.168 271 I N -1.049 119.634 120.570 0.188 0.000 3.042 271 I HA 0.542 4.722 4.170 0.017 0.000 0.310 271 I C -0.431 175.759 176.117 0.122 0.000 1.117 271 I CA -1.327 60.052 61.300 0.131 0.000 1.003 271 I CB 2.250 40.312 38.000 0.104 0.000 1.228 271 I HN -0.145 nan 8.210 nan 0.000 0.443 272 S N 1.889 117.671 115.700 0.138 0.000 2.481 272 S HA 0.447 4.927 4.470 0.017 0.000 0.276 272 S C -0.080 174.644 174.600 0.206 0.000 1.247 272 S CA -0.209 58.103 58.200 0.187 0.000 1.053 272 S CB 0.532 63.907 63.200 0.292 0.000 0.925 272 S HN 0.760 nan 8.310 nan 0.000 0.491 273 T N 2.601 117.180 114.554 0.042 0.000 2.816 273 T HA 0.414 4.774 4.350 0.017 0.000 0.299 273 T C -0.846 173.345 174.700 -0.849 0.000 1.230 273 T CA -0.749 61.201 62.100 -0.250 0.000 1.007 273 T CB 0.941 69.724 68.868 -0.142 0.000 1.289 273 T HN 0.520 nan 8.240 nan 0.000 0.508 274 M N 3.383 122.198 119.600 -1.308 0.000 2.227 274 M HA 0.284 4.774 4.480 0.017 0.000 0.349 274 M C 0.607 176.564 176.300 -0.572 0.000 1.443 274 M CA 0.086 54.596 55.300 -1.317 0.000 1.110 274 M CB 0.130 31.935 32.600 -1.325 0.000 1.773 274 M HN 0.620 nan 8.290 nan 0.000 0.463 275 I N 1.484 121.814 120.570 -0.400 0.000 3.889 275 I HA 0.283 4.463 4.170 0.017 0.000 0.332 275 I C 0.472 176.496 176.117 -0.155 0.000 1.493 275 I CA -0.486 60.697 61.300 -0.195 0.000 1.158 275 I CB -0.141 37.822 38.000 -0.061 0.000 1.117 275 I HN 0.474 nan 8.210 nan 0.000 0.411 276 K N 2.634 122.921 120.400 -0.189 0.000 2.416 276 K HA 0.287 4.617 4.320 0.017 0.000 0.283 276 K C 0.996 177.530 176.600 -0.111 0.000 1.037 276 K CA 1.025 57.228 56.287 -0.141 0.000 0.995 276 K CB 0.413 32.834 32.500 -0.132 0.000 0.938 276 K HN 0.605 nan 8.250 nan 0.000 0.475 277 G N 3.328 112.070 108.800 -0.096 0.000 2.134 277 G HA2 -0.205 3.765 3.960 0.017 0.000 0.209 277 G HA3 -0.205 3.765 3.960 0.017 0.000 0.209 277 G C 0.061 174.894 174.900 -0.112 0.000 0.993 277 G CA 0.158 45.204 45.100 -0.090 0.000 0.669 277 G HN 0.589 nan 8.290 nan 0.000 0.519 278 L N -1.996 119.159 121.223 -0.114 0.000 3.031 278 L HA 0.479 4.829 4.340 0.017 0.000 0.167 278 L C 1.220 177.949 176.870 -0.234 0.000 1.203 278 L CA 0.304 55.022 54.840 -0.204 0.000 0.857 278 L CB 0.133 42.090 42.059 -0.171 0.000 1.368 278 L HN 0.078 nan 8.230 nan 0.000 0.534 279 Y N 1.086 121.345 120.300 -0.069 0.000 2.955 279 Y HA 0.437 4.997 4.550 0.016 0.000 0.386 279 Y C 1.215 177.085 175.900 -0.049 0.000 1.069 279 Y CA -0.164 57.904 58.100 -0.052 0.000 1.764 279 Y CB -0.329 38.105 38.460 -0.044 0.000 1.646 279 Y HN 0.310 nan 8.280 nan 0.000 0.486 280 G N 1.361 110.163 108.800 0.003 0.000 2.273 280 G HA2 -0.277 3.693 3.960 0.017 0.000 0.280 280 G HA3 -0.277 3.693 3.960 0.017 0.000 0.280 280 G C -0.186 174.710 174.900 -0.006 0.000 1.047 280 G CA 0.120 45.215 45.100 -0.008 0.000 0.869 280 G HN 0.398 nan 8.290 nan 0.000 0.502 281 I N -0.501 120.060 120.570 -0.015 0.000 2.355 281 I HA 0.532 4.712 4.170 0.017 0.000 0.288 281 I C 0.603 176.659 176.117 -0.103 0.000 0.999 281 I CA -1.103 60.167 61.300 -0.051 0.000 1.163 281 I CB 0.980 38.971 38.000 -0.015 0.000 1.316 281 I HN 0.141 nan 8.210 nan 0.000 0.454 282 K N 4.638 124.953 120.400 -0.142 0.000 2.387 282 K HA 0.217 4.547 4.320 0.017 0.000 0.198 282 K C -0.239 176.210 176.600 -0.253 0.000 1.022 282 K CA 0.016 56.207 56.287 -0.160 0.000 1.128 282 K CB 0.510 32.929 32.500 -0.135 0.000 0.853 282 K HN 0.538 nan 8.250 nan 0.000 0.523 283 E N -0.011 119.966 120.200 -0.372 0.000 2.334 283 E HA 0.231 4.591 4.350 0.017 0.000 0.256 283 E C -0.509 175.831 176.600 -0.434 0.000 0.958 283 E CA -0.712 55.323 56.400 -0.608 0.000 0.821 283 E CB 0.602 29.463 29.700 -1.399 0.000 1.269 283 E HN -0.019 nan 8.360 nan 0.000 0.413 284 N N 0.222 118.637 118.700 -0.475 0.000 2.542 284 N HA 0.063 4.813 4.740 0.017 0.000 0.234 284 N C -0.727 174.733 175.510 -0.082 0.000 1.257 284 N CA -0.133 52.853 53.050 -0.106 0.000 0.883 284 N CB 0.126 38.755 38.487 0.236 0.000 1.197 284 N HN 0.057 nan 8.380 nan 0.000 0.488 285 V N 1.068 120.900 119.914 -0.136 0.000 2.775 285 V HA 0.150 4.280 4.120 0.017 0.000 0.299 285 V C 0.026 176.157 176.094 0.063 0.000 1.062 285 V CA 0.098 62.405 62.300 0.011 0.000 1.063 285 V CB 0.656 32.468 31.823 -0.018 0.000 0.994 285 V HN 0.116 nan 8.190 nan 0.000 0.483 286 F N 5.430 125.356 119.950 -0.040 0.000 2.427 286 F HA 0.679 5.215 4.527 0.015 0.000 0.348 286 F C -0.175 175.637 175.800 0.019 0.000 1.125 286 F CA -0.672 57.327 58.000 -0.003 0.000 0.989 286 F CB 1.505 40.541 39.000 0.060 0.000 1.165 286 F HN 0.380 nan 8.300 nan 0.000 0.442 287 L N -0.019 121.266 121.223 0.104 0.000 2.510 287 L HA 0.674 5.024 4.340 0.017 0.000 0.252 287 L C -0.624 176.289 176.870 0.071 0.000 1.091 287 L CA -1.178 53.720 54.840 0.096 0.000 0.888 287 L CB 1.052 43.148 42.059 0.061 0.000 1.507 287 L HN 0.127 nan 8.230 nan 0.000 0.407 288 S N -0.070 115.675 115.700 0.076 0.000 2.523 288 S HA 0.774 5.254 4.470 0.017 0.000 0.275 288 S C -0.333 174.301 174.600 0.056 0.000 1.281 288 S CA -0.323 57.929 58.200 0.086 0.000 1.050 288 S CB 0.864 64.133 63.200 0.115 0.000 0.937 288 S HN 0.532 nan 8.310 nan 0.000 0.492 289 V N 5.104 125.061 119.914 0.072 0.000 3.130 289 V HA 0.485 4.615 4.120 0.017 0.000 0.310 289 V C -2.550 173.596 176.094 0.086 0.000 1.158 289 V CA -2.349 59.983 62.300 0.053 0.000 1.029 289 V CB 2.610 34.458 31.823 0.041 0.000 1.057 289 V HN 0.557 nan 8.190 nan 0.000 0.436 290 P HA 0.346 nan 4.420 nan 0.000 0.276 290 P C -1.346 175.957 177.300 0.004 0.000 1.253 290 P CA -0.067 63.001 63.100 -0.053 0.000 0.766 290 P CB 0.158 31.555 31.700 -0.506 0.000 0.845 291 C N 4.185 123.539 119.300 0.089 0.000 2.698 291 C HA 0.606 5.076 4.460 0.017 0.000 0.309 291 C C 0.054 175.112 174.990 0.113 0.000 1.186 291 C CA -0.762 58.301 59.018 0.075 0.000 1.474 291 C CB 0.875 28.660 27.740 0.076 0.000 2.020 291 C HN 0.577 nan 8.230 nan 0.000 0.474 292 I N 1.906 122.519 120.570 0.073 0.000 2.325 292 I HA 0.673 4.853 4.170 0.017 0.000 0.291 292 I C -0.675 175.505 176.117 0.105 0.000 1.019 292 I CA 0.022 61.371 61.300 0.081 0.000 1.302 292 I CB 0.444 38.467 38.000 0.038 0.000 1.401 292 I HN 0.571 nan 8.210 nan 0.000 0.485 293 L N 8.113 129.431 121.223 0.158 0.000 2.313 293 L HA 1.002 5.352 4.340 0.017 0.000 0.283 293 L C 0.080 177.021 176.870 0.119 0.000 1.013 293 L CA 0.346 55.273 54.840 0.146 0.000 0.816 293 L CB 0.881 43.061 42.059 0.200 0.000 1.236 293 L HN 0.897 nan 8.230 nan 0.000 0.419 294 G N 3.073 111.924 108.800 0.084 0.000 3.058 294 G HA2 0.236 4.206 3.960 0.017 0.000 0.282 294 G HA3 0.236 4.206 3.960 0.017 0.000 0.282 294 G C -0.229 174.705 174.900 0.057 0.000 1.248 294 G CA 0.261 45.402 45.100 0.069 0.000 0.822 294 G HN 0.670 nan 8.290 nan 0.000 0.579 295 Q N -0.871 118.958 119.800 0.047 0.000 2.369 295 Q HA 0.036 4.386 4.340 0.017 0.000 0.206 295 Q C 0.969 176.989 176.000 0.034 0.000 0.963 295 Q CA 1.641 57.468 55.803 0.040 0.000 0.894 295 Q CB -0.167 28.592 28.738 0.036 0.000 0.965 295 Q HN 0.492 nan 8.270 nan 0.000 0.475 296 N N 0.174 118.894 118.700 0.034 0.000 2.236 296 N HA 0.256 5.006 4.740 0.017 0.000 0.196 296 N C 0.233 175.768 175.510 0.042 0.000 1.114 296 N CA 0.281 53.348 53.050 0.027 0.000 0.859 296 N CB 1.310 39.808 38.487 0.019 0.000 0.982 296 N HN 0.459 nan 8.380 nan 0.000 0.493 297 G N 1.307 110.140 108.800 0.054 0.000 2.475 297 G HA2 -0.247 3.723 3.960 0.017 0.000 0.223 297 G HA3 -0.247 3.723 3.960 0.017 0.000 0.223 297 G C -0.608 174.332 174.900 0.067 0.000 1.201 297 G CA -0.794 44.347 45.100 0.068 0.000 0.962 297 G HN 0.102 nan 8.290 nan 0.000 0.586 298 I N 2.752 123.363 120.570 0.069 0.000 2.347 298 I HA 0.400 4.580 4.170 0.017 0.000 0.294 298 I C 1.271 177.412 176.117 0.041 0.000 1.090 298 I CA 0.525 61.859 61.300 0.058 0.000 1.314 298 I CB 0.821 38.852 38.000 0.051 0.000 1.423 298 I HN 0.760 nan 8.210 nan 0.000 0.503 302 V N 1.082 120.980 119.914 -0.027 0.000 2.483 302 V HA 0.561 4.691 4.120 0.017 0.000 0.295 302 V C -0.156 175.911 176.094 -0.045 0.000 1.035 302 V CA -0.784 61.499 62.300 -0.028 0.000 0.896 302 V CB 1.736 33.538 31.823 -0.035 0.000 0.986 302 V HN 0.415 nan 8.190 nan 0.000 0.447 303 V N 4.427 124.306 119.914 -0.058 0.000 2.383 303 V HA 0.279 4.408 4.120 0.017 0.000 0.275 303 V C 0.397 176.450 176.094 -0.068 0.000 1.036 303 V CA -0.823 61.423 62.300 -0.089 0.000 0.889 303 V CB 1.202 32.936 31.823 -0.149 0.000 0.985 303 V HN 0.824 nan 8.190 nan 0.000 0.459 304 K N 4.130 124.481 120.400 -0.080 0.000 2.083 304 K HA 0.250 4.580 4.320 0.017 0.000 0.246 304 K C -0.281 176.302 176.600 -0.029 0.000 1.160 304 K CA -0.170 56.066 56.287 -0.086 0.000 1.060 304 K CB 0.385 32.792 32.500 -0.154 0.000 1.417 304 K HN 0.504 nan 8.250 nan 0.000 0.329 305 V N 2.794 122.742 119.914 0.057 0.000 2.720 305 V HA -0.092 4.038 4.120 0.017 0.000 0.307 305 V C 0.839 176.977 176.094 0.074 0.000 1.071 305 V CA 0.223 62.534 62.300 0.018 0.000 1.199 305 V CB 0.469 32.291 31.823 -0.002 0.000 0.900 305 V HN 0.741 nan 8.190 nan 0.000 0.494 306 T N 5.506 120.070 114.554 0.016 0.000 2.737 306 T HA 0.579 4.939 4.350 0.017 0.000 0.296 306 T C -0.578 174.149 174.700 0.045 0.000 0.922 306 T CA -0.551 61.566 62.100 0.030 0.000 1.079 306 T CB 0.288 69.158 68.868 0.003 0.000 0.892 306 T HN 0.377 nan 8.240 nan 0.000 0.514 307 L N 3.661 124.930 121.223 0.077 0.000 2.334 307 L HA 0.539 4.889 4.340 0.017 0.000 0.276 307 L C 1.236 178.133 176.870 0.046 0.000 1.014 307 L CA -1.092 53.780 54.840 0.054 0.000 0.815 307 L CB 2.308 44.405 42.059 0.065 0.000 1.268 307 L HN 0.930 nan 8.230 nan 0.000 0.428 308 T N -1.080 113.495 114.554 0.035 0.000 2.754 308 T HA 0.272 4.632 4.350 0.017 0.000 0.286 308 T C -2.033 172.686 174.700 0.033 0.000 0.997 308 T CA -1.392 60.729 62.100 0.035 0.000 0.982 308 T CB 1.352 70.244 68.868 0.039 0.000 1.027 308 T HN 0.329 nan 8.240 nan 0.000 0.529 309 P HA -0.034 nan 4.420 nan 0.000 0.215 309 P C 1.512 178.839 177.300 0.044 0.000 1.157 309 P CA 1.253 64.378 63.100 0.042 0.000 0.859 309 P CB -0.075 31.648 31.700 0.040 0.000 0.786 310 E N 0.955 121.175 120.200 0.033 0.000 2.048 310 E HA -0.283 4.077 4.350 0.017 0.000 0.202 310 E C 1.842 178.410 176.600 -0.054 0.000 1.021 310 E CA 1.508 57.914 56.400 0.010 0.000 0.825 310 E CB -1.314 28.376 29.700 -0.018 0.000 0.756 310 E HN 0.233 nan 8.360 nan 0.000 0.454 311 E N 0.827 120.987 120.200 -0.066 0.000 2.049 311 E HA -0.277 4.083 4.350 0.017 0.000 0.198 311 E C 2.270 178.842 176.600 -0.045 0.000 1.007 311 E CA 1.608 57.955 56.400 -0.088 0.000 0.809 311 E CB -0.177 29.490 29.700 -0.055 0.000 0.749 311 E HN 0.447 nan 8.360 nan 0.000 0.450 312 E N 0.319 120.517 120.200 -0.004 0.000 2.153 312 E HA -0.211 4.148 4.350 0.017 0.000 0.194 312 E C 1.931 178.558 176.600 0.044 0.000 0.988 312 E CA 1.028 57.438 56.400 0.016 0.000 0.811 312 E CB -0.037 29.702 29.700 0.065 0.000 0.746 312 E HN 0.245 nan 8.360 nan 0.000 0.466 313 A N 0.236 123.110 122.820 0.090 0.000 1.970 313 A HA -0.116 4.213 4.320 0.017 0.000 0.216 313 A C 1.581 179.286 177.584 0.202 0.000 1.170 313 A CA 1.232 53.352 52.037 0.138 0.000 0.645 313 A CB -0.559 18.541 19.000 0.167 0.000 0.816 313 A HN 0.290 nan 8.150 nan 0.000 0.447 314 H N -1.222 117.842 119.070 -0.010 0.000 2.535 314 H HA 0.137 4.703 4.556 0.016 0.000 0.273 314 H C 1.691 176.995 175.328 -0.039 0.000 0.983 314 H CA 0.861 56.901 56.048 -0.015 0.000 1.238 314 H CB -0.155 29.599 29.762 -0.012 0.000 1.412 314 H HN 0.415 nan 8.280 nan 0.000 0.562 315 L N 0.048 121.299 121.223 0.046 0.000 2.095 315 L HA -0.044 4.306 4.340 0.017 0.000 0.204 315 L C 2.208 179.065 176.870 -0.022 0.000 1.080 315 L CA 1.387 56.200 54.840 -0.045 0.000 0.759 315 L CB -0.089 41.864 42.059 -0.177 0.000 0.914 315 L HN -0.074 nan 8.230 nan 0.000 0.439 316 K N 0.185 120.587 120.400 0.003 0.000 2.057 316 K HA -0.238 4.092 4.320 0.017 0.000 0.207 316 K C 2.178 178.789 176.600 0.019 0.000 1.049 316 K CA 1.471 57.767 56.287 0.015 0.000 0.931 316 K CB -0.217 32.299 32.500 0.027 0.000 0.714 316 K HN 0.312 nan 8.250 nan 0.000 0.440 317 K N 0.442 120.853 120.400 0.019 0.000 2.009 317 K HA -0.137 4.193 4.320 0.017 0.000 0.210 317 K C 2.221 178.832 176.600 0.018 0.000 1.049 317 K CA 1.719 58.008 56.287 0.005 0.000 0.929 317 K CB -0.265 32.212 32.500 -0.040 0.000 0.714 317 K HN 0.003 nan 8.250 nan 0.000 0.440 318 S N -0.022 115.692 115.700 0.024 0.000 2.370 318 S HA -0.149 4.331 4.470 0.017 0.000 0.226 318 S C 1.921 176.544 174.600 0.038 0.000 1.033 318 S CA 1.449 59.667 58.200 0.030 0.000 1.011 318 S CB -0.293 62.922 63.200 0.025 0.000 0.852 318 S HN 0.483 nan 8.310 nan 0.000 0.457 319 A N 0.410 123.249 122.820 0.032 0.000 2.119 319 A HA 0.003 4.333 4.320 0.017 0.000 0.217 319 A C 1.819 179.453 177.584 0.083 0.000 1.153 319 A CA 1.455 53.518 52.037 0.044 0.000 0.692 319 A CB -0.382 18.625 19.000 0.012 0.000 0.799 319 A HN 0.538 nan 8.150 nan 0.000 0.458 320 D N -0.971 119.476 120.400 0.078 0.000 2.202 320 D HA -0.028 4.622 4.640 0.017 0.000 0.214 320 D C 2.008 178.372 176.300 0.107 0.000 0.967 320 D CA 1.614 55.680 54.000 0.111 0.000 0.871 320 D CB -0.696 40.152 40.800 0.080 0.000 1.020 320 D HN 0.272 nan 8.370 nan 0.000 0.474 321 T N 1.895 116.489 114.554 0.067 0.000 2.594 321 T HA -0.219 4.141 4.350 0.017 0.000 0.266 321 T C 1.905 176.640 174.700 0.058 0.000 1.070 321 T CA 1.085 63.214 62.100 0.049 0.000 1.166 321 T CB -0.431 68.458 68.868 0.036 0.000 0.862 321 T HN -0.005 nan 8.240 nan 0.000 0.436 322 L N -0.949 120.322 121.223 0.079 0.000 2.017 322 L HA 0.051 4.400 4.340 0.017 0.000 0.208 322 L C 1.980 178.927 176.870 0.128 0.000 1.073 322 L CA 1.474 56.368 54.840 0.090 0.000 0.745 322 L CB -0.829 41.288 42.059 0.096 0.000 0.894 322 L HN 0.461 nan 8.230 nan 0.000 0.432 323 W N -0.197 121.083 121.300 -0.034 0.000 2.937 323 W HA 0.078 4.748 4.660 0.016 0.000 0.245 323 W C 2.117 178.618 176.519 -0.030 0.000 1.306 323 W CA 0.855 58.168 57.345 -0.053 0.000 1.470 323 W CB -0.288 29.137 29.460 -0.057 0.000 1.132 323 W HN 0.167 nan 8.180 nan 0.000 0.675 324 G N 0.186 108.980 108.800 -0.010 0.000 2.448 324 G HA2 -0.201 3.769 3.960 0.017 0.000 0.218 324 G HA3 -0.201 3.769 3.960 0.017 0.000 0.218 324 G C 1.373 176.179 174.900 -0.157 0.000 1.135 324 G CA 1.141 46.187 45.100 -0.090 0.000 0.784 324 G HN 0.297 nan 8.290 nan 0.000 0.543 325 I N -0.164 120.334 120.570 -0.120 0.000 2.270 325 I HA -0.067 4.113 4.170 0.017 0.000 0.239 325 I C 2.927 178.946 176.117 -0.163 0.000 1.080 325 I CA 0.742 61.979 61.300 -0.105 0.000 1.383 325 I CB -0.316 37.662 38.000 -0.036 0.000 1.097 325 I HN 0.101 nan 8.210 nan 0.000 0.420 326 Q N 1.287 120.972 119.800 -0.191 0.000 2.112 326 Q HA -0.295 4.055 4.340 0.017 0.000 0.206 326 Q C 2.118 177.912 176.000 -0.343 0.000 0.987 326 Q CA 2.215 57.907 55.803 -0.184 0.000 0.858 326 Q CB -0.358 28.232 28.738 -0.248 0.000 0.905 326 Q HN 0.551 nan 8.270 nan 0.000 0.420 327 K N 0.461 120.423 120.400 -0.731 0.000 2.148 327 K HA -0.160 4.170 4.320 0.017 0.000 0.204 327 K C 1.872 178.241 176.600 -0.386 0.000 1.050 327 K CA 1.405 57.237 56.287 -0.758 0.000 0.942 327 K CB -0.081 31.647 32.500 -1.287 0.000 0.724 327 K HN 0.032 nan 8.250 nan 0.000 0.446 328 E N 0.879 120.906 120.200 -0.289 0.000 2.347 328 E HA -0.109 4.251 4.350 0.017 0.000 0.196 328 E C 1.573 178.084 176.600 -0.148 0.000 1.008 328 E CA 0.433 56.724 56.400 -0.181 0.000 0.852 328 E CB 0.151 29.773 29.700 -0.130 0.000 0.783 328 E HN 0.276 nan 8.360 nan 0.000 0.505 329 L N 1.085 122.215 121.223 -0.155 0.000 2.022 329 L HA -0.037 4.313 4.340 0.017 0.000 0.204 329 L C 1.472 178.158 176.870 -0.307 0.000 1.076 329 L CA 1.185 55.936 54.840 -0.149 0.000 0.749 329 L CB -1.097 40.923 42.059 -0.066 0.000 0.903 329 L HN 0.134 nan 8.230 nan 0.000 0.439 330 Q N 1.349 120.808 119.800 -0.569 0.000 2.275 330 Q HA -0.247 4.103 4.340 0.017 0.000 0.358 330 Q C -0.063 175.483 176.000 -0.756 0.000 1.225 330 Q CA 0.202 55.479 55.803 -0.877 0.000 1.106 330 Q CB -1.577 26.920 28.738 -0.401 0.000 1.359 330 Q HN 0.379 nan 8.270 nan 0.000 0.413 331 F N 0.000 119.939 119.950 -0.018 0.000 2.286 331 F HA 0.000 4.537 4.527 0.017 0.000 0.279 331 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 331 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574