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 1mj3_1_F DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSGXXLSHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.199 177.584 -0.642 0.000 1.274 31 A CA 0.000 51.708 52.037 -0.548 0.000 0.836 31 A CB 0.000 18.719 19.000 -0.468 0.000 0.831 32 N N 0.196 118.607 118.700 -0.481 0.000 2.699 32 N HA 0.572 5.312 4.740 0.000 0.000 0.232 32 N C -0.987 174.358 175.510 -0.275 0.000 1.027 32 N CA -0.386 52.467 53.050 -0.330 0.000 0.920 32 N CB -0.036 38.341 38.487 -0.184 0.000 1.148 32 N HN 0.538 nan 8.380 nan 0.000 0.509 33 F N 0.447 120.340 119.950 -0.095 0.000 2.438 33 F HA 0.282 4.809 4.527 0.000 0.000 0.356 33 F C 1.823 177.517 175.800 -0.177 0.000 1.099 33 F CA -0.418 57.511 58.000 -0.117 0.000 1.185 33 F CB 1.755 40.704 39.000 -0.084 0.000 1.115 33 F HN 0.600 nan 8.300 nan 0.000 0.526 34 Q N 2.011 121.761 119.800 -0.084 0.000 2.163 34 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 34 Q C 0.604 176.321 176.000 -0.471 0.000 0.954 34 Q CA 1.387 56.936 55.803 -0.423 0.000 0.851 34 Q CB 0.132 28.362 28.738 -0.846 0.000 0.928 34 Q HN 0.764 nan 8.270 nan 0.000 0.459 35 Y N -0.633 119.679 120.300 0.021 0.000 2.445 35 Y HA 0.300 4.850 4.550 0.000 0.000 0.247 35 Y C 0.625 176.475 175.900 -0.084 0.000 1.129 35 Y CA -0.439 57.635 58.100 -0.043 0.000 1.251 35 Y CB 0.611 39.026 38.460 -0.075 0.000 1.176 35 Y HN 0.049 nan 8.280 nan 0.000 0.522 36 I N -2.836 117.740 120.570 0.010 0.000 3.095 36 I HA 0.638 4.808 4.170 0.000 0.000 0.310 36 I C -1.267 174.861 176.117 0.019 0.000 1.196 36 I CA -1.429 59.837 61.300 -0.056 0.000 0.985 36 I CB 2.898 40.754 38.000 -0.240 0.000 1.250 36 I HN -0.275 nan 8.210 nan 0.000 0.446 37 I N 1.947 122.535 120.570 0.031 0.000 2.509 37 I HA 0.496 4.666 4.170 0.000 0.000 0.293 37 I C -0.292 175.890 176.117 0.108 0.000 1.020 37 I CA -0.417 60.938 61.300 0.092 0.000 1.088 37 I CB 2.479 40.517 38.000 0.064 0.000 1.267 37 I HN 0.795 nan 8.210 nan 0.000 0.430 38 T N 1.464 116.121 114.554 0.171 0.000 2.912 38 T HA 0.720 5.070 4.350 0.000 0.000 0.288 38 T C -0.770 174.061 174.700 0.219 0.000 1.030 38 T CA -0.740 61.491 62.100 0.218 0.000 1.020 38 T CB 2.593 71.595 68.868 0.225 0.000 1.056 38 T HN 0.703 nan 8.240 nan 0.000 0.480 39 E N 0.419 120.772 120.200 0.255 0.000 2.412 39 E HA 0.417 4.767 4.350 0.000 0.000 0.279 39 E C -1.532 175.150 176.600 0.137 0.000 0.984 39 E CA -0.888 55.614 56.400 0.170 0.000 0.788 39 E CB 2.066 31.824 29.700 0.096 0.000 1.277 39 E HN 0.624 nan 8.360 nan 0.000 0.455 40 K N 2.219 122.668 120.400 0.081 0.000 2.159 40 K HA 0.484 4.804 4.320 0.000 0.000 0.266 40 K C -0.541 176.043 176.600 -0.027 0.000 0.975 40 K CA -0.540 55.739 56.287 -0.013 0.000 0.865 40 K CB 1.488 34.000 32.500 0.020 0.000 1.087 40 K HN 0.285 nan 8.250 nan 0.000 0.446 41 K N 0.451 120.812 120.400 -0.065 0.000 2.250 41 K HA 0.581 4.901 4.320 0.000 0.000 0.261 41 K C -0.344 176.226 176.600 -0.050 0.000 1.047 41 K CA -0.760 55.501 56.287 -0.043 0.000 0.884 41 K CB 1.750 34.228 32.500 -0.037 0.000 1.476 41 K HN 0.763 nan 8.250 nan 0.000 0.445 42 G N 1.372 110.150 108.800 -0.036 0.000 2.782 42 G HA2 -0.271 3.689 3.960 0.000 0.000 0.228 42 G HA3 -0.271 3.689 3.960 0.000 0.000 0.228 42 G C -0.775 174.111 174.900 -0.023 0.000 1.372 42 G CA 0.010 45.090 45.100 -0.033 0.000 0.862 42 G HN 0.618 nan 8.290 nan 0.000 0.547 43 K N 0.847 121.237 120.400 -0.017 0.000 2.436 43 K HA 0.328 4.648 4.320 0.000 0.000 0.282 43 K C 1.046 177.641 176.600 -0.009 0.000 1.044 43 K CA 0.830 57.111 56.287 -0.009 0.000 1.028 43 K CB -0.185 32.313 32.500 -0.003 0.000 0.919 43 K HN 0.830 nan 8.250 nan 0.000 0.474 44 N N 2.526 121.223 118.700 -0.006 0.000 2.782 44 N HA -0.202 4.537 4.740 0.000 0.000 0.251 44 N C -1.035 174.469 175.510 -0.009 0.000 1.101 44 N CA 1.372 54.420 53.050 -0.004 0.000 0.764 44 N CB -1.853 36.634 38.487 0.001 0.000 1.122 44 N HN 0.699 nan 8.380 nan 0.000 0.561 45 S N -2.586 113.104 115.700 -0.016 0.000 3.641 45 S HA -0.224 4.246 4.470 0.000 0.000 0.346 45 S C 1.090 175.663 174.600 -0.046 0.000 1.074 45 S CA 0.986 59.170 58.200 -0.027 0.000 1.026 45 S CB -1.695 61.499 63.200 -0.010 0.000 0.908 45 S HN 0.853 nan 8.310 nan 0.000 0.479 46 S N -1.693 113.978 115.700 -0.049 0.000 2.593 46 S HA 0.347 4.817 4.470 0.000 0.000 0.217 46 S C 0.422 174.959 174.600 -0.106 0.000 0.966 46 S CA -0.024 58.140 58.200 -0.059 0.000 0.914 46 S CB 0.359 63.539 63.200 -0.033 0.000 0.776 46 S HN 0.368 nan 8.310 nan 0.000 0.523 47 V N 1.967 121.801 119.914 -0.134 0.000 2.409 47 V HA 0.687 4.807 4.120 0.000 0.000 0.291 47 V C 0.594 176.490 176.094 -0.330 0.000 1.020 47 V CA -0.590 61.597 62.300 -0.188 0.000 0.848 47 V CB 1.105 32.851 31.823 -0.127 0.000 0.990 47 V HN 0.414 nan 8.190 nan 0.000 0.430 48 G N 4.491 112.941 108.800 -0.584 0.000 2.333 48 G HA2 0.517 4.477 3.960 0.000 0.000 0.290 48 G HA3 0.517 4.477 3.960 0.000 0.000 0.290 48 G C -0.932 173.658 174.900 -0.516 0.000 1.150 48 G CA -0.271 44.131 45.100 -1.164 0.000 0.895 48 G HN 0.566 nan 8.290 nan 0.000 0.444 49 L N 3.753 124.856 121.223 -0.199 0.000 2.282 49 L HA 0.674 5.014 4.340 0.000 0.000 0.288 49 L C -0.459 176.527 176.870 0.193 0.000 1.033 49 L CA -0.702 54.151 54.840 0.021 0.000 0.807 49 L CB 1.125 43.195 42.059 0.019 0.000 1.209 49 L HN 0.422 nan 8.230 nan 0.000 0.423 50 I N 4.954 125.621 120.570 0.162 0.000 2.406 50 I HA 0.413 4.583 4.170 0.000 0.000 0.290 50 I C -0.595 175.554 176.117 0.053 0.000 0.999 50 I CA -0.485 60.895 61.300 0.133 0.000 1.124 50 I CB 1.737 39.803 38.000 0.111 0.000 1.289 50 I HN 0.611 nan 8.210 nan 0.000 0.441 51 Q N 6.964 126.778 119.800 0.024 0.000 2.330 51 Q HA 0.520 4.860 4.340 0.000 0.000 0.269 51 Q C -1.516 174.455 176.000 -0.049 0.000 1.022 51 Q CA -0.774 55.027 55.803 -0.004 0.000 0.796 51 Q CB 2.050 30.801 28.738 0.022 0.000 1.271 51 Q HN 0.631 nan 8.270 nan 0.000 0.450 52 L N 3.794 124.956 121.223 -0.102 0.000 2.367 52 L HA 0.267 4.607 4.340 0.000 0.000 0.275 52 L C 0.475 177.307 176.870 -0.064 0.000 1.129 52 L CA 0.106 54.868 54.840 -0.129 0.000 0.839 52 L CB 0.466 42.379 42.059 -0.243 0.000 1.133 52 L HN 0.722 nan 8.230 nan 0.000 0.453 53 N N 3.657 122.347 118.700 -0.017 0.000 2.703 53 N HA 0.166 4.906 4.740 0.000 0.000 0.283 53 N C -0.475 175.071 175.510 0.060 0.000 1.851 53 N CA -0.260 52.801 53.050 0.019 0.000 0.826 53 N CB 0.513 39.015 38.487 0.026 0.000 1.239 53 N HN 0.630 nan 8.380 nan 0.000 0.495 54 R N 1.855 122.379 120.500 0.040 0.000 2.701 54 R HA 0.294 4.634 4.340 0.000 0.000 0.281 54 R C -2.032 174.288 176.300 0.033 0.000 1.367 54 R CA -0.966 55.177 56.100 0.072 0.000 1.510 54 R CB 0.489 30.834 30.300 0.075 0.000 1.306 54 R HN 0.144 nan 8.270 nan 0.000 0.682 55 P HA -0.135 nan 4.420 nan 0.000 0.228 55 P C 0.109 177.427 177.300 0.030 0.000 1.151 55 P CA 0.899 64.015 63.100 0.028 0.000 0.770 55 P CB 0.325 32.042 31.700 0.029 0.000 0.786 56 K N -0.095 120.324 120.400 0.032 0.000 2.305 56 K HA 0.136 4.456 4.320 0.000 0.000 0.199 56 K C 1.753 178.366 176.600 0.021 0.000 1.047 56 K CA 0.743 57.047 56.287 0.028 0.000 0.976 56 K CB 0.005 32.524 32.500 0.031 0.000 0.765 56 K HN 0.012 nan 8.250 nan 0.000 0.474 57 A N 0.950 123.779 122.820 0.015 0.000 2.532 57 A HA 0.213 4.533 4.320 0.000 0.000 0.273 57 A C 0.301 177.884 177.584 -0.001 0.000 1.342 57 A CA -0.254 51.783 52.037 0.001 0.000 0.929 57 A CB -0.526 18.466 19.000 -0.014 0.000 1.051 57 A HN 0.334 nan 8.150 nan 0.000 0.521 58 L N -0.421 120.812 121.223 0.016 0.000 3.833 58 L HA -0.314 4.026 4.340 0.000 0.000 0.447 58 L C 0.118 176.991 176.870 0.005 0.000 1.213 58 L CA 0.379 55.237 54.840 0.030 0.000 0.801 58 L CB -1.875 40.211 42.059 0.044 0.000 1.676 58 L HN 0.682 nan 8.230 nan 0.000 0.883 59 N N -2.712 115.976 118.700 -0.020 0.000 2.714 59 N HA -0.190 4.550 4.740 0.000 0.000 0.250 59 N C 0.655 176.118 175.510 -0.078 0.000 1.117 59 N CA 1.331 54.342 53.050 -0.065 0.000 0.719 59 N CB -0.756 37.666 38.487 -0.107 0.000 1.081 59 N HN 0.746 nan 8.380 nan 0.000 0.557 60 A N 0.258 123.045 122.820 -0.054 0.000 2.567 60 A HA 0.200 4.520 4.320 0.000 0.000 0.240 60 A C 0.992 178.530 177.584 -0.076 0.000 1.053 60 A CA 0.193 52.203 52.037 -0.044 0.000 0.755 60 A CB 0.071 19.053 19.000 -0.031 0.000 0.978 60 A HN 0.342 nan 8.150 nan 0.000 0.507 61 L N 4.224 125.434 121.223 -0.021 0.000 2.423 61 L HA 0.124 4.464 4.340 0.000 0.000 0.249 61 L C 0.722 177.587 176.870 -0.007 0.000 1.276 61 L CA -0.729 54.070 54.840 -0.068 0.000 1.199 61 L CB -1.359 40.645 42.059 -0.091 0.000 1.407 61 L HN 0.870 nan 8.230 nan 0.000 0.410 62 C N -1.344 117.884 119.300 -0.119 0.000 2.639 62 C HA 0.192 4.652 4.460 0.000 0.000 0.360 62 C C 2.021 176.956 174.990 -0.091 0.000 1.351 62 C CA -0.844 58.118 59.018 -0.093 0.000 2.408 62 C CB 0.419 28.041 27.740 -0.198 0.000 2.517 62 C HN 0.654 nan 8.230 nan 0.000 0.696 63 N N 1.005 119.693 118.700 -0.019 0.000 2.223 63 N HA -0.044 4.696 4.740 0.000 0.000 0.185 63 N C 1.954 177.447 175.510 -0.028 0.000 1.016 63 N CA 1.862 54.924 53.050 0.019 0.000 0.863 63 N CB -0.788 37.734 38.487 0.058 0.000 0.983 63 N HN 0.987 nan 8.380 nan 0.000 0.429 64 G N 1.659 110.417 108.800 -0.070 0.000 2.440 64 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 64 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 64 G C 1.494 176.374 174.900 -0.033 0.000 1.154 64 G CA 0.762 45.865 45.100 0.004 0.000 0.767 64 G HN 0.318 nan 8.290 nan 0.000 0.552 65 L N 0.205 121.259 121.223 -0.282 0.000 2.209 65 L HA 0.224 4.564 4.340 0.000 0.000 0.207 65 L C 2.272 179.026 176.870 -0.193 0.000 1.094 65 L CA 0.948 55.663 54.840 -0.207 0.000 0.790 65 L CB -0.867 40.971 42.059 -0.368 0.000 0.932 65 L HN 0.070 nan 8.230 nan 0.000 0.447 66 I N 0.531 120.961 120.570 -0.233 0.000 2.286 66 I HA -0.223 3.947 4.170 0.000 0.000 0.248 66 I C 2.607 178.618 176.117 -0.176 0.000 1.115 66 I CA 1.200 62.327 61.300 -0.288 0.000 1.392 66 I CB -0.898 36.865 38.000 -0.396 0.000 1.065 66 I HN 0.489 nan 8.210 nan 0.000 0.418 67 E N 0.701 120.843 120.200 -0.097 0.000 2.051 67 E HA -0.222 4.128 4.350 0.000 0.000 0.192 67 E C 2.048 178.598 176.600 -0.083 0.000 0.991 67 E CA 1.233 57.596 56.400 -0.063 0.000 0.799 67 E CB 0.112 29.813 29.700 0.001 0.000 0.748 67 E HN 0.497 nan 8.360 nan 0.000 0.449 68 E N 0.320 120.468 120.200 -0.087 0.000 2.077 68 E HA -0.217 4.133 4.350 0.000 0.000 0.193 68 E C 2.211 178.569 176.600 -0.403 0.000 0.989 68 E CA 0.799 57.048 56.400 -0.250 0.000 0.800 68 E CB -0.140 29.335 29.700 -0.375 0.000 0.746 68 E HN 0.184 nan 8.360 nan 0.000 0.452 69 L N 1.925 122.966 121.223 -0.303 0.000 2.083 69 L HA -0.143 4.197 4.340 0.000 0.000 0.209 69 L C 1.563 178.328 176.870 -0.175 0.000 1.083 69 L CA 1.735 56.415 54.840 -0.267 0.000 0.752 69 L CB -0.478 41.442 42.059 -0.231 0.000 0.899 69 L HN -0.034 nan 8.230 nan 0.000 0.433 70 N N -0.407 118.208 118.700 -0.142 0.000 2.188 70 N HA -0.164 4.576 4.740 0.000 0.000 0.184 70 N C 1.844 177.303 175.510 -0.085 0.000 1.018 70 N CA 1.354 54.356 53.050 -0.080 0.000 0.858 70 N CB -0.222 38.166 38.487 -0.164 0.000 0.989 70 N HN 0.564 nan 8.380 nan 0.000 0.426 71 Q N 0.204 119.945 119.800 -0.099 0.000 2.079 71 Q HA 0.040 4.380 4.340 0.000 0.000 0.200 71 Q C 2.016 177.998 176.000 -0.031 0.000 0.974 71 Q CA 1.467 57.254 55.803 -0.027 0.000 0.840 71 Q CB -0.110 28.691 28.738 0.104 0.000 0.898 71 Q HN 0.388 nan 8.270 nan 0.000 0.430 72 A N 0.669 123.414 122.820 -0.125 0.000 1.930 72 A HA -0.141 4.178 4.320 0.000 0.000 0.217 72 A C 2.038 179.496 177.584 -0.210 0.000 1.175 72 A CA 0.960 52.862 52.037 -0.225 0.000 0.627 72 A CB -0.600 18.207 19.000 -0.323 0.000 0.815 72 A HN 0.278 nan 8.150 nan 0.000 0.443 73 L N -0.968 120.227 121.223 -0.046 0.000 2.017 73 L HA -0.191 4.149 4.340 0.000 0.000 0.208 73 L C 2.679 179.603 176.870 0.090 0.000 1.073 73 L CA 1.674 56.559 54.840 0.076 0.000 0.745 73 L CB -0.432 41.690 42.059 0.105 0.000 0.894 73 L HN 0.318 nan 8.230 nan 0.000 0.432 74 E N -0.219 120.025 120.200 0.073 0.000 2.106 74 E HA -0.140 4.210 4.350 0.000 0.000 0.192 74 E C 2.124 178.749 176.600 0.041 0.000 0.984 74 E CA 1.458 57.910 56.400 0.087 0.000 0.806 74 E CB -0.200 29.542 29.700 0.070 0.000 0.750 74 E HN 0.290 nan 8.360 nan 0.000 0.458 75 T N 0.356 114.891 114.554 -0.032 0.000 2.708 75 T HA -0.121 4.229 4.350 0.000 0.000 0.266 75 T C 1.347 176.076 174.700 0.047 0.000 1.037 75 T CA 1.242 63.303 62.100 -0.064 0.000 1.146 75 T CB -0.368 68.382 68.868 -0.196 0.000 0.865 75 T HN 0.109 nan 8.240 nan 0.000 0.435 76 F N 1.441 121.418 119.950 0.044 0.000 2.234 76 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 76 F C 2.433 178.246 175.800 0.021 0.000 1.087 76 F CA 0.505 58.523 58.000 0.029 0.000 1.340 76 F CB -0.899 38.116 39.000 0.025 0.000 1.031 76 F HN 0.187 nan 8.300 nan 0.000 0.500 77 E N 0.693 121.023 120.200 0.217 0.000 2.153 77 E HA -0.201 4.149 4.350 0.000 0.000 0.194 77 E C 1.661 178.318 176.600 0.094 0.000 0.988 77 E CA 1.587 58.060 56.400 0.122 0.000 0.811 77 E CB -0.254 29.502 29.700 0.093 0.000 0.746 77 E HN 0.434 nan 8.360 nan 0.000 0.466 78 E N -0.019 120.239 120.200 0.096 0.000 2.478 78 E HA -0.023 4.327 4.350 0.000 0.000 0.194 78 E C -0.261 176.382 176.600 0.072 0.000 1.045 78 E CA 0.159 56.599 56.400 0.067 0.000 0.868 78 E CB 0.206 29.935 29.700 0.048 0.000 0.885 78 E HN 0.154 nan 8.360 nan 0.000 0.505 79 D N 0.958 121.425 120.400 0.111 0.000 2.339 79 D HA 0.020 4.660 4.640 0.000 0.000 0.241 79 D C -1.651 174.690 176.300 0.069 0.000 1.183 79 D CA -2.410 51.654 54.000 0.105 0.000 0.859 79 D CB 1.253 42.165 40.800 0.188 0.000 1.067 79 D HN -0.080 nan 8.370 nan 0.000 0.484 80 P HA -0.047 nan 4.420 nan 0.000 0.230 80 P C 0.736 178.048 177.300 0.020 0.000 1.158 80 P CA 0.413 63.528 63.100 0.025 0.000 0.769 80 P CB 0.276 31.985 31.700 0.015 0.000 0.807 81 A N -0.441 122.394 122.820 0.025 0.000 2.123 81 A HA 0.123 4.443 4.320 0.000 0.000 0.214 81 A C 1.103 178.683 177.584 -0.008 0.000 1.152 81 A CA 0.447 52.492 52.037 0.012 0.000 0.728 81 A CB -0.389 18.621 19.000 0.017 0.000 0.814 81 A HN 0.078 nan 8.150 nan 0.000 0.464 82 V N 0.052 119.963 119.914 -0.006 0.000 2.370 82 V HA 0.488 4.608 4.120 0.000 0.000 0.279 82 V C 1.323 177.392 176.094 -0.041 0.000 1.029 82 V CA 0.347 62.612 62.300 -0.059 0.000 0.870 82 V CB 1.204 32.967 31.823 -0.099 0.000 0.984 82 V HN 0.345 nan 8.190 nan 0.000 0.451 83 G N 3.292 112.060 108.800 -0.054 0.000 3.020 83 G HA2 0.597 4.557 3.960 0.000 0.000 0.217 83 G HA3 0.597 4.557 3.960 0.000 0.000 0.217 83 G C 0.272 175.141 174.900 -0.051 0.000 1.144 83 G CA 0.717 45.794 45.100 -0.039 0.000 0.760 83 G HN 1.025 nan 8.290 nan 0.000 0.548 84 A N -0.464 122.307 122.820 -0.081 0.000 2.599 84 A HA 0.680 5.000 4.320 0.000 0.000 0.294 84 A C -1.744 175.766 177.584 -0.124 0.000 1.055 84 A CA -0.588 51.400 52.037 -0.082 0.000 0.683 84 A CB 0.813 19.769 19.000 -0.073 0.000 1.278 84 A HN 0.105 nan 8.150 nan 0.000 0.412 85 I N 0.976 121.491 120.570 -0.092 0.000 2.474 85 I HA 0.541 4.711 4.170 0.000 0.000 0.294 85 I C -0.708 175.373 176.117 -0.060 0.000 1.005 85 I CA -1.123 60.120 61.300 -0.096 0.000 1.113 85 I CB 2.107 40.105 38.000 -0.003 0.000 1.289 85 I HN 0.352 nan 8.210 nan 0.000 0.436 86 V N 6.308 126.189 119.914 -0.054 0.000 2.417 86 V HA 0.395 4.515 4.120 0.000 0.000 0.291 86 V C -0.481 175.643 176.094 0.049 0.000 1.024 86 V CA -0.633 61.660 62.300 -0.012 0.000 0.861 86 V CB 1.847 33.655 31.823 -0.024 0.000 0.985 86 V HN 0.401 nan 8.190 nan 0.000 0.436 87 L N 5.187 126.468 121.223 0.096 0.000 2.322 87 L HA 0.890 5.230 4.340 0.000 0.000 0.281 87 L C -0.225 176.807 176.870 0.270 0.000 1.014 87 L CA 0.769 55.701 54.840 0.152 0.000 0.815 87 L CB 1.949 44.109 42.059 0.169 0.000 1.247 87 L HN 0.773 nan 8.230 nan 0.000 0.421 88 T N 2.204 116.873 114.554 0.192 0.000 2.816 88 T HA 0.816 5.166 4.350 0.000 0.000 0.299 88 T C -0.262 174.467 174.700 0.048 0.000 1.230 88 T CA 0.046 62.302 62.100 0.260 0.000 1.007 88 T CB 1.307 70.286 68.868 0.186 0.000 1.289 88 T HN 0.847 nan 8.240 nan 0.000 0.508 89 G N 0.147 109.003 108.800 0.093 0.000 3.356 89 G HA2 0.714 4.674 3.960 0.000 0.000 0.178 89 G HA3 0.714 4.674 3.960 0.000 0.000 0.178 89 G C 0.385 175.301 174.900 0.026 0.000 1.175 89 G CA 0.047 45.123 45.100 -0.040 0.000 0.840 89 G HN 0.985 nan 8.290 nan 0.000 0.658 90 G N -1.452 107.364 108.800 0.027 0.000 2.568 90 G HA2 0.418 4.378 3.960 0.000 0.000 0.293 90 G HA3 0.418 4.378 3.960 0.000 0.000 0.293 90 G C 0.558 175.485 174.900 0.045 0.000 1.347 90 G CA 0.459 45.580 45.100 0.034 0.000 1.039 90 G HN 0.543 nan 8.290 nan 0.000 0.523 91 E N -0.913 119.305 120.200 0.030 0.000 2.268 91 E HA -0.096 4.254 4.350 0.000 0.000 0.195 91 E C 1.940 178.536 176.600 -0.007 0.000 0.995 91 E CA 1.190 57.600 56.400 0.018 0.000 0.836 91 E CB 0.029 29.735 29.700 0.011 0.000 0.763 91 E HN 0.489 nan 8.360 nan 0.000 0.491 92 K N -0.423 119.978 120.400 0.002 0.000 2.308 92 K HA 0.213 4.533 4.320 0.000 0.000 0.197 92 K C -0.363 176.233 176.600 -0.006 0.000 1.049 92 K CA 0.653 56.925 56.287 -0.026 0.000 0.991 92 K CB 0.660 33.171 32.500 0.017 0.000 0.836 92 K HN 0.073 nan 8.250 nan 0.000 0.500 93 A N 0.239 123.098 122.820 0.064 0.000 2.517 93 A HA 0.385 4.705 4.320 0.000 0.000 0.297 93 A C -0.608 177.051 177.584 0.124 0.000 1.050 93 A CA -0.771 51.349 52.037 0.138 0.000 0.694 93 A CB 0.607 19.721 19.000 0.190 0.000 1.277 93 A HN 0.227 nan 8.150 nan 0.000 0.400 94 F N 2.569 122.526 119.950 0.012 0.000 2.123 94 F HA 0.568 5.095 4.527 -0.000 0.000 0.289 94 F C 0.780 176.588 175.800 0.014 0.000 1.099 94 F CA 1.251 59.252 58.000 0.002 0.000 1.234 94 F CB 0.167 39.154 39.000 -0.022 0.000 1.034 94 F HN 1.032 nan 8.300 nan 0.000 0.479 95 A N -0.828 122.041 122.820 0.083 0.000 2.565 95 A HA 0.643 4.963 4.320 0.000 0.000 0.298 95 A C -0.177 177.463 177.584 0.093 0.000 1.062 95 A CA -0.149 51.884 52.037 -0.006 0.000 0.723 95 A CB 0.200 19.120 19.000 -0.133 0.000 1.282 95 A HN 0.588 nan 8.150 nan 0.000 0.400 96 A N 0.848 123.693 122.820 0.042 0.000 2.307 96 A HA 0.605 4.925 4.320 0.000 0.000 0.218 96 A C 1.216 178.812 177.584 0.020 0.000 1.228 96 A CA 1.251 53.292 52.037 0.007 0.000 0.857 96 A CB -0.618 18.345 19.000 -0.061 0.000 0.897 96 A HN 2.818 nan 8.150 nan 0.000 0.495 97 G N -2.279 106.561 108.800 0.066 0.000 2.347 97 G HA2 0.517 4.477 3.960 0.000 0.000 0.477 97 G HA3 0.517 4.477 3.960 0.000 0.000 0.477 97 G C -0.094 174.902 174.900 0.160 0.000 1.349 97 G CA -0.388 44.775 45.100 0.105 0.000 1.000 97 G HN 1.320 nan 8.290 nan 0.000 0.605 98 A N -0.281 122.676 122.820 0.228 0.000 2.455 98 A HA 0.471 4.791 4.320 0.000 0.000 0.244 98 A C 0.525 178.169 177.584 0.100 0.000 1.099 98 A CA 0.931 53.122 52.037 0.255 0.000 0.786 98 A CB 0.207 19.258 19.000 0.085 0.000 1.051 98 A HN 1.014 nan 8.150 nan 0.000 0.508 99 D N 0.508 120.959 120.400 0.085 0.000 2.347 99 D HA 0.285 4.925 4.640 0.000 0.000 0.235 99 D C 0.949 177.252 176.300 0.005 0.000 1.149 99 D CA -0.186 53.827 54.000 0.022 0.000 0.850 99 D CB 0.452 41.252 40.800 -0.001 0.000 1.061 99 D HN 0.378 nan 8.370 nan 0.000 0.487 100 I N 3.625 124.191 120.570 -0.006 0.000 2.394 100 I HA -0.267 3.903 4.170 0.000 0.000 0.251 100 I C 2.235 178.343 176.117 -0.014 0.000 1.136 100 I CA 0.826 62.117 61.300 -0.015 0.000 1.425 100 I CB 0.040 38.029 38.000 -0.019 0.000 1.079 100 I HN 0.333 nan 8.210 nan 0.000 0.425 101 K N 0.857 121.250 120.400 -0.012 0.000 2.097 101 K HA -0.179 4.141 4.320 0.000 0.000 0.206 101 K C 1.797 178.392 176.600 -0.008 0.000 1.049 101 K CA 1.335 57.617 56.287 -0.009 0.000 0.933 101 K CB -0.274 32.221 32.500 -0.008 0.000 0.717 101 K HN 0.409 nan 8.250 nan 0.000 0.442 102 E N 0.542 120.737 120.200 -0.008 0.000 2.268 102 E HA -0.053 4.297 4.350 0.000 0.000 0.195 102 E C 1.892 178.486 176.600 -0.011 0.000 0.995 102 E CA 0.797 57.194 56.400 -0.005 0.000 0.836 102 E CB 0.033 29.734 29.700 0.001 0.000 0.763 102 E HN 0.336 nan 8.360 nan 0.000 0.491 103 M N 0.134 119.724 119.600 -0.017 0.000 2.476 103 M HA -0.059 4.421 4.480 0.000 0.000 0.262 103 M C 2.274 178.561 176.300 -0.022 0.000 1.111 103 M CA 0.506 55.788 55.300 -0.029 0.000 1.127 103 M CB 0.040 32.613 32.600 -0.045 0.000 1.376 103 M HN 0.078 nan 8.290 nan 0.000 0.465 104 Q N 1.436 121.227 119.800 -0.015 0.000 2.133 104 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 104 Q C 0.739 176.735 176.000 -0.006 0.000 0.991 104 Q CA 1.536 57.333 55.803 -0.011 0.000 0.867 104 Q CB 0.078 28.811 28.738 -0.008 0.000 0.911 104 Q HN 0.501 nan 8.270 nan 0.000 0.417 105 N N 0.221 118.918 118.700 -0.005 0.000 2.235 105 N HA 0.058 4.798 4.740 0.000 0.000 0.209 105 N C -0.383 175.127 175.510 -0.000 0.000 1.122 105 N CA -0.007 53.043 53.050 -0.001 0.000 0.845 105 N CB 0.367 38.855 38.487 0.001 0.000 1.004 105 N HN 0.043 nan 8.380 nan 0.000 0.499 106 R N 1.252 121.748 120.500 -0.007 0.000 2.784 106 R HA 0.132 4.472 4.340 0.000 0.000 0.266 106 R C 1.023 177.328 176.300 0.009 0.000 1.044 106 R CA 0.337 56.431 56.100 -0.009 0.000 1.151 106 R CB -0.020 30.263 30.300 -0.027 0.000 1.037 106 R HN 0.204 nan 8.270 nan 0.000 0.478 107 T N -2.835 111.727 114.554 0.013 0.000 2.907 107 T HA 0.305 4.655 4.350 0.000 0.000 0.290 107 T C 0.886 175.634 174.700 0.079 0.000 1.066 107 T CA -0.802 61.332 62.100 0.056 0.000 1.012 107 T CB 0.807 69.711 68.868 0.060 0.000 1.184 107 T HN 0.390 nan 8.240 nan 0.000 0.522 108 F N 1.335 121.293 119.950 0.013 0.000 2.161 108 F HA -0.035 4.492 4.527 0.000 0.000 0.300 108 F C 2.329 178.168 175.800 0.065 0.000 1.089 108 F CA 1.573 59.593 58.000 0.034 0.000 1.282 108 F CB -0.426 38.591 39.000 0.028 0.000 1.010 108 F HN 0.592 nan 8.300 nan 0.000 0.485 109 Q N 0.271 120.049 119.800 -0.037 0.000 2.123 109 Q HA -0.143 4.197 4.340 0.000 0.000 0.199 109 Q C 1.870 177.797 176.000 -0.122 0.000 0.966 109 Q CA 1.543 57.273 55.803 -0.120 0.000 0.845 109 Q CB -0.425 28.328 28.738 0.024 0.000 0.907 109 Q HN 0.330 nan 8.270 nan 0.000 0.439 110 D N -0.449 119.905 120.400 -0.076 0.000 2.190 110 D HA -0.173 4.467 4.640 0.000 0.000 0.200 110 D C 1.602 177.821 176.300 -0.135 0.000 0.992 110 D CA 0.931 54.884 54.000 -0.079 0.000 0.854 110 D CB -0.266 40.502 40.800 -0.052 0.000 0.936 110 D HN 0.288 nan 8.370 nan 0.000 0.462 111 C N -0.221 118.962 119.300 -0.196 0.000 2.476 111 C HA -0.118 4.341 4.460 0.000 0.000 0.278 111 C C 2.464 177.265 174.990 -0.315 0.000 1.274 111 C CA -0.078 58.797 59.018 -0.239 0.000 1.713 111 C CB -1.022 26.564 27.740 -0.257 0.000 2.039 111 C HN 0.328 nan 8.230 nan 0.000 0.484 112 Y N 2.271 122.318 120.300 -0.422 0.000 2.070 112 Y HA -0.200 4.350 4.550 -0.000 0.000 0.279 112 Y C 2.805 178.580 175.900 -0.209 0.000 1.134 112 Y CA 2.378 60.252 58.100 -0.377 0.000 1.113 112 Y CB -0.459 37.666 38.460 -0.558 0.000 0.981 112 Y HN 0.278 nan 8.280 nan 0.000 0.487 113 S N -0.363 115.328 115.700 -0.014 0.000 2.423 113 S HA 0.026 4.496 4.470 0.000 0.000 0.231 113 S C 1.124 175.685 174.600 -0.065 0.000 1.014 113 S CA 0.582 58.775 58.200 -0.012 0.000 0.965 113 S CB -0.824 62.380 63.200 0.007 0.000 0.785 113 S HN 0.505 nan 8.310 nan 0.000 0.495 118 S N -0.593 115.027 115.700 -0.134 0.000 2.395 118 S HA 0.030 4.500 4.470 0.000 0.000 0.225 118 S C 1.308 175.804 174.600 -0.173 0.000 1.027 118 S CA 0.892 58.928 58.200 -0.275 0.000 0.965 118 S CB 0.038 62.873 63.200 -0.609 0.000 0.812 118 S HN 0.560 nan 8.310 nan 0.000 0.482 119 H N -1.408 117.774 119.070 0.187 0.000 2.524 119 H HA 0.213 4.769 4.556 0.000 0.000 0.299 119 H C 0.277 175.693 175.328 0.145 0.000 1.074 119 H CA -0.543 55.578 56.048 0.122 0.000 1.115 119 H CB -0.525 29.255 29.762 0.029 0.000 1.522 119 H HN 0.480 nan 8.280 nan 0.000 0.543 120 W N 1.881 123.217 121.300 0.060 0.000 2.595 120 W HA -0.067 4.593 4.660 0.000 0.000 0.257 120 W C 0.657 177.212 176.519 0.061 0.000 1.267 120 W CA 1.012 58.383 57.345 0.043 0.000 1.300 120 W CB 0.453 29.911 29.460 -0.004 0.000 1.120 120 W HN 0.276 nan 8.180 nan 0.000 0.618 121 D N -3.036 117.516 120.400 0.254 0.000 2.593 121 D HA -0.050 4.590 4.640 0.000 0.000 0.241 121 D C 1.519 177.893 176.300 0.123 0.000 1.257 121 D CA -0.092 54.006 54.000 0.165 0.000 0.828 121 D CB -1.485 39.399 40.800 0.139 0.000 1.049 121 D HN 0.233 nan 8.370 nan 0.000 0.490 122 H N 0.667 119.772 119.070 0.058 0.000 2.422 122 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 122 H C 1.735 177.074 175.328 0.019 0.000 1.098 122 H CA 0.969 57.037 56.048 0.034 0.000 1.315 122 H CB 0.302 30.071 29.762 0.011 0.000 1.382 122 H HN 0.283 nan 8.280 nan 0.000 0.523 123 I N 1.465 122.018 120.570 -0.028 0.000 2.423 123 I HA -0.253 3.917 4.170 0.000 0.000 0.254 123 I C 2.139 178.209 176.117 -0.078 0.000 1.151 123 I CA 1.815 63.083 61.300 -0.053 0.000 1.421 123 I CB -0.108 37.893 38.000 0.001 0.000 1.079 123 I HN 0.360 nan 8.210 nan 0.000 0.431 124 T N -2.537 111.982 114.554 -0.060 0.000 3.085 124 T HA -0.014 4.336 4.350 0.000 0.000 0.263 124 T C 1.665 176.320 174.700 -0.075 0.000 1.127 124 T CA 0.313 62.389 62.100 -0.040 0.000 1.103 124 T CB -0.311 68.555 68.868 -0.005 0.000 0.921 124 T HN 0.417 nan 8.240 nan 0.000 0.510 125 R N 0.311 120.710 120.500 -0.168 0.000 2.334 125 R HA 0.306 4.646 4.340 0.000 0.000 0.216 125 R C -0.034 176.161 176.300 -0.175 0.000 0.905 125 R CA -0.264 55.728 56.100 -0.180 0.000 1.064 125 R CB 0.168 30.327 30.300 -0.234 0.000 1.046 125 R HN 0.359 nan 8.270 nan 0.000 0.508 126 I N 2.159 122.630 120.570 -0.166 0.000 2.556 126 I HA -0.025 4.145 4.170 0.000 0.000 0.284 126 I C 1.243 177.336 176.117 -0.039 0.000 1.114 126 I CA 0.256 61.504 61.300 -0.086 0.000 1.418 126 I CB 1.064 39.032 38.000 -0.054 0.000 1.394 126 I HN -0.087 nan 8.210 nan 0.000 0.552 127 K N 4.682 125.070 120.400 -0.019 0.000 2.186 127 K HA 0.057 4.377 4.320 0.000 0.000 0.202 127 K C 0.505 177.100 176.600 -0.007 0.000 1.052 127 K CA 0.611 56.892 56.287 -0.010 0.000 0.965 127 K CB 0.053 32.551 32.500 -0.003 0.000 0.746 127 K HN 0.466 nan 8.250 nan 0.000 0.457 128 K N 1.752 122.151 120.400 -0.002 0.000 2.295 128 K HA 0.109 4.429 4.320 0.000 0.000 0.270 128 K C -2.473 174.120 176.600 -0.011 0.000 1.011 128 K CA -1.685 54.598 56.287 -0.006 0.000 0.953 128 K CB 0.105 32.606 32.500 0.002 0.000 0.956 128 K HN -0.138 nan 8.250 nan 0.000 0.477 129 P HA 0.026 nan 4.420 nan 0.000 0.271 129 P C -1.100 176.182 177.300 -0.029 0.000 1.216 129 P CA -0.228 62.856 63.100 -0.026 0.000 0.776 129 P CB 0.673 32.352 31.700 -0.036 0.000 0.881 130 V N 4.696 124.595 119.914 -0.025 0.000 2.531 130 V HA 0.403 4.523 4.120 0.000 0.000 0.301 130 V C 0.100 176.169 176.094 -0.040 0.000 1.034 130 V CA -0.445 61.843 62.300 -0.020 0.000 0.865 130 V CB 1.625 33.453 31.823 0.009 0.000 0.995 130 V HN 0.385 nan 8.190 nan 0.000 0.424 131 I N 3.760 124.291 120.570 -0.066 0.000 2.354 131 I HA 0.671 4.841 4.170 0.000 0.000 0.292 131 I C 0.547 176.632 176.117 -0.053 0.000 0.989 131 I CA -0.511 60.717 61.300 -0.120 0.000 1.188 131 I CB 1.826 39.687 38.000 -0.232 0.000 1.342 131 I HN 0.701 nan 8.210 nan 0.000 0.457 132 A N 5.418 128.213 122.820 -0.041 0.000 2.320 132 A HA 0.741 5.061 4.320 0.000 0.000 0.287 132 A C 0.103 177.676 177.584 -0.019 0.000 1.181 132 A CA -0.419 51.614 52.037 -0.007 0.000 0.831 132 A CB 0.492 19.414 19.000 -0.129 0.000 1.102 132 A HN 0.797 nan 8.150 nan 0.000 0.513 133 A N 3.242 126.107 122.820 0.074 0.000 2.341 133 A HA 0.558 4.878 4.320 0.000 0.000 0.326 133 A C -0.423 177.220 177.584 0.098 0.000 1.402 133 A CA -0.351 51.758 52.037 0.120 0.000 0.957 133 A CB 0.095 19.183 19.000 0.146 0.000 1.151 133 A HN 0.845 nan 8.150 nan 0.000 0.533 134 V N 4.699 124.609 119.914 -0.007 0.000 2.333 134 V HA 0.226 4.346 4.120 0.000 0.000 0.274 134 V C -0.164 175.937 176.094 0.012 0.000 1.028 134 V CA -0.727 61.500 62.300 -0.121 0.000 0.851 134 V CB 0.826 32.451 31.823 -0.331 0.000 1.000 134 V HN 0.835 nan 8.190 nan 0.000 0.456 135 N N 3.233 121.980 118.700 0.080 0.000 2.456 135 N HA 0.665 5.405 4.740 0.000 0.000 0.296 135 N C 0.586 176.079 175.510 -0.029 0.000 1.102 135 N CA 0.976 54.040 53.050 0.024 0.000 0.924 135 N CB 2.013 40.527 38.487 0.045 0.000 1.186 135 N HN 0.935 nan 8.380 nan 0.000 0.492 136 G N 0.913 109.641 108.800 -0.120 0.000 2.569 136 G HA2 -0.300 3.660 3.960 0.000 0.000 0.259 136 G HA3 -0.300 3.660 3.960 0.000 0.000 0.259 136 G C -0.847 173.908 174.900 -0.241 0.000 1.263 136 G CA -0.192 44.767 45.100 -0.235 0.000 0.928 136 G HN 0.484 nan 8.290 nan 0.000 0.572 137 Y N 1.138 121.402 120.300 -0.062 0.000 2.442 137 Y HA 0.456 5.006 4.550 -0.000 0.000 0.330 137 Y C 1.077 176.940 175.900 -0.061 0.000 1.129 137 Y CA 0.361 58.411 58.100 -0.082 0.000 1.365 137 Y CB 1.150 39.594 38.460 -0.026 0.000 1.233 137 Y HN 1.113 nan 8.280 nan 0.000 0.529 138 A N 6.106 128.934 122.820 0.013 0.000 2.545 138 A HA 0.721 5.041 4.320 0.000 0.000 0.300 138 A C -1.224 176.418 177.584 0.096 0.000 1.252 138 A CA -0.574 51.504 52.037 0.069 0.000 0.753 138 A CB -0.007 18.890 19.000 -0.171 0.000 1.144 138 A HN 0.732 nan 8.150 nan 0.000 0.457 139 L N 1.910 123.212 121.223 0.132 0.000 2.370 139 L HA 0.776 5.116 4.340 0.000 0.000 0.266 139 L C 1.198 178.131 176.870 0.105 0.000 1.002 139 L CA -0.213 54.685 54.840 0.097 0.000 0.818 139 L CB 1.923 43.992 42.059 0.016 0.000 1.325 139 L HN 1.080 nan 8.230 nan 0.000 0.418 140 G N 1.662 110.517 108.800 0.092 0.000 2.622 140 G HA2 -0.344 3.616 3.960 0.000 0.000 0.307 140 G HA3 -0.344 3.616 3.960 0.000 0.000 0.307 140 G C 0.902 175.885 174.900 0.138 0.000 1.226 140 G CA 0.537 45.685 45.100 0.080 0.000 0.997 140 G HN 1.030 nan 8.290 nan 0.000 0.551 141 G N 0.380 109.285 108.800 0.174 0.000 2.450 141 G HA2 0.176 4.136 3.960 0.000 0.000 0.220 141 G HA3 0.176 4.136 3.960 0.000 0.000 0.220 141 G C 1.825 176.940 174.900 0.359 0.000 1.130 141 G CA 2.020 47.339 45.100 0.366 0.000 0.760 141 G HN 1.762 nan 8.290 nan 0.000 0.557 142 G N -0.299 108.657 108.800 0.261 0.000 2.403 142 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 142 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 142 G C 1.906 177.020 174.900 0.358 0.000 1.154 142 G CA 1.207 46.481 45.100 0.289 0.000 0.784 142 G HN 0.482 nan 8.290 nan 0.000 0.538 143 C N 0.479 119.940 119.300 0.268 0.000 2.446 143 C HA 0.046 4.506 4.460 0.000 0.000 0.277 143 C C 2.751 177.878 174.990 0.230 0.000 1.275 143 C CA 1.450 60.631 59.018 0.272 0.000 1.727 143 C CB -0.808 27.077 27.740 0.242 0.000 2.010 143 C HN 0.605 nan 8.230 nan 0.000 0.486 144 E N 0.034 120.362 120.200 0.213 0.000 2.077 144 E HA -0.224 4.126 4.350 0.000 0.000 0.193 144 E C 1.951 178.670 176.600 0.198 0.000 0.989 144 E CA 1.339 57.849 56.400 0.184 0.000 0.800 144 E CB -0.332 29.488 29.700 0.200 0.000 0.746 144 E HN 0.589 nan 8.360 nan 0.000 0.452 145 L N 1.009 122.385 121.223 0.255 0.000 2.042 145 L HA -0.161 4.179 4.340 0.000 0.000 0.210 145 L C 2.171 179.187 176.870 0.244 0.000 1.076 145 L CA 2.069 57.046 54.840 0.229 0.000 0.749 145 L CB -0.605 41.577 42.059 0.204 0.000 0.893 145 L HN 0.046 nan 8.230 nan 0.000 0.432 146 A N -0.849 122.133 122.820 0.270 0.000 1.898 146 A HA -0.203 4.117 4.320 0.000 0.000 0.216 146 A C 2.265 179.876 177.584 0.046 0.000 1.181 146 A CA 1.973 54.057 52.037 0.078 0.000 0.620 146 A CB -0.552 18.393 19.000 -0.092 0.000 0.819 146 A HN 0.535 nan 8.150 nan 0.000 0.442 147 M N -1.300 118.334 119.600 0.056 0.000 2.374 147 M HA -0.018 4.462 4.480 0.000 0.000 0.264 147 M C 2.013 178.303 176.300 -0.016 0.000 1.067 147 M CA 1.084 56.382 55.300 -0.005 0.000 1.103 147 M CB -0.322 32.272 32.600 -0.011 0.000 1.402 147 M HN 0.417 nan 8.290 nan 0.000 0.444 148 M N -0.888 118.728 119.600 0.026 0.000 2.492 148 M HA -0.036 4.444 4.480 0.000 0.000 0.262 148 M C 0.833 177.140 176.300 0.013 0.000 1.090 148 M CA 0.098 55.408 55.300 0.017 0.000 1.110 148 M CB -0.200 32.430 32.600 0.050 0.000 1.407 148 M HN 0.241 nan 8.290 nan 0.000 0.470 149 C N 1.494 120.808 119.300 0.023 0.000 2.705 149 C HA -0.025 4.435 4.460 0.000 0.000 0.382 149 C C 1.784 176.768 174.990 -0.009 0.000 1.322 149 C CA -0.782 58.242 59.018 0.011 0.000 2.290 149 C CB 0.256 28.006 27.740 0.017 0.000 2.650 149 C HN 0.512 nan 8.230 nan 0.000 0.695 150 D N 0.261 120.653 120.400 -0.012 0.000 2.149 150 D HA 0.053 4.693 4.640 0.000 0.000 0.201 150 D C 0.336 176.628 176.300 -0.013 0.000 0.972 150 D CA 1.533 55.529 54.000 -0.007 0.000 0.835 150 D CB 0.158 40.953 40.800 -0.009 0.000 0.966 150 D HN 0.497 nan 8.370 nan 0.000 0.476 151 I N 0.419 120.966 120.570 -0.039 0.000 2.647 151 I HA 0.313 4.483 4.170 0.000 0.000 0.295 151 I C -0.758 175.327 176.117 -0.054 0.000 1.078 151 I CA -0.683 60.589 61.300 -0.047 0.000 1.048 151 I CB 3.002 40.935 38.000 -0.111 0.000 1.239 151 I HN -0.313 nan 8.210 nan 0.000 0.421 152 I N 5.247 125.824 120.570 0.010 0.000 2.436 152 I HA 0.356 4.526 4.170 0.000 0.000 0.289 152 I C -1.294 174.986 176.117 0.273 0.000 1.010 152 I CA -0.755 60.576 61.300 0.052 0.000 1.098 152 I CB 1.470 39.470 38.000 0.001 0.000 1.266 152 I HN 0.312 nan 8.210 nan 0.000 0.434 153 Y N 4.189 124.523 120.300 0.056 0.000 2.341 153 Y HA 0.700 5.250 4.550 -0.000 0.000 0.337 153 Y C 0.352 176.324 175.900 0.120 0.000 1.014 153 Y CA -1.595 56.574 58.100 0.116 0.000 1.111 153 Y CB 1.978 40.558 38.460 0.199 0.000 1.194 153 Y HN 0.552 nan 8.280 nan 0.000 0.462 154 A N 2.103 125.064 122.820 0.235 0.000 2.337 154 A HA 0.746 5.066 4.320 0.000 0.000 0.329 154 A C 0.357 178.026 177.584 0.143 0.000 1.146 154 A CA -0.296 51.866 52.037 0.208 0.000 0.800 154 A CB 0.619 19.791 19.000 0.286 0.000 1.220 154 A HN 0.851 nan 8.150 nan 0.000 0.472 155 G N 0.138 109.006 108.800 0.114 0.000 2.569 155 G HA2 0.360 4.320 3.960 0.000 0.000 0.249 155 G HA3 0.360 4.320 3.960 0.000 0.000 0.249 155 G C 0.470 175.396 174.900 0.043 0.000 1.216 155 G CA -0.022 45.129 45.100 0.085 0.000 0.845 155 G HN 0.888 nan 8.290 nan 0.000 0.568 156 E N -0.084 120.134 120.200 0.031 0.000 2.147 156 E HA -0.154 4.196 4.350 0.000 0.000 0.199 156 E C 1.538 178.133 176.600 -0.008 0.000 1.005 156 E CA 1.202 57.606 56.400 0.007 0.000 0.810 156 E CB 0.122 29.826 29.700 0.006 0.000 0.736 156 E HN 0.336 nan 8.360 nan 0.000 0.460 157 K N -0.362 120.022 120.400 -0.027 0.000 2.437 157 K HA 0.262 4.582 4.320 0.000 0.000 0.205 157 K C -0.179 176.359 176.600 -0.104 0.000 1.026 157 K CA -0.078 56.172 56.287 -0.062 0.000 1.153 157 K CB 1.131 33.582 32.500 -0.081 0.000 0.863 157 K HN 0.005 nan 8.250 nan 0.000 0.502 158 A N 1.439 124.212 122.820 -0.078 0.000 2.386 158 A HA 0.213 4.533 4.320 0.000 0.000 0.248 158 A C -0.208 177.276 177.584 -0.166 0.000 1.082 158 A CA 0.160 52.098 52.037 -0.165 0.000 0.789 158 A CB 0.410 19.320 19.000 -0.150 0.000 1.025 158 A HN 0.281 nan 8.150 nan 0.000 0.490 159 Q N -0.236 119.389 119.800 -0.292 0.000 2.331 159 Q HA 0.562 4.902 4.340 0.000 0.000 0.272 159 Q C -1.851 173.980 176.000 -0.282 0.000 1.062 159 Q CA -0.225 55.502 55.803 -0.126 0.000 0.806 159 Q CB 2.276 31.019 28.738 0.009 0.000 1.312 159 Q HN 0.657 nan 8.270 nan 0.000 0.431 160 F N 0.079 120.071 119.950 0.071 0.000 2.492 160 F HA 0.883 5.410 4.527 -0.000 0.000 0.327 160 F C 0.767 176.609 175.800 0.069 0.000 1.079 160 F CA -0.457 57.584 58.000 0.068 0.000 0.967 160 F CB 2.364 41.380 39.000 0.027 0.000 1.169 160 F HN 0.579 nan 8.300 nan 0.000 0.472 161 G N 1.052 109.985 108.800 0.222 0.000 2.547 161 G HA2 0.465 4.425 3.960 0.000 0.000 0.291 161 G HA3 0.465 4.425 3.960 0.000 0.000 0.291 161 G C -2.115 172.850 174.900 0.109 0.000 1.471 161 G CA -0.776 44.410 45.100 0.142 0.000 0.798 161 G HN 0.282 nan 8.290 nan 0.000 0.504 162 Q N 0.781 120.625 119.800 0.073 0.000 2.907 162 Q HA 0.279 4.619 4.340 0.000 0.000 0.262 162 Q C -2.162 173.854 176.000 0.027 0.000 0.997 162 Q CA -1.617 54.216 55.803 0.050 0.000 0.797 162 Q CB 2.490 31.254 28.738 0.043 0.000 1.228 162 Q HN 0.447 nan 8.270 nan 0.000 0.466 163 P HA 0.070 nan 4.420 nan 0.000 0.257 163 P C 0.435 177.731 177.300 -0.006 0.000 1.325 163 P CA 0.136 63.237 63.100 0.001 0.000 0.850 163 P CB 0.686 32.378 31.700 -0.014 0.000 1.324 164 E N 0.421 120.618 120.200 -0.006 0.000 2.114 164 E HA -0.208 4.142 4.350 0.000 0.000 0.199 164 E C 1.729 178.321 176.600 -0.015 0.000 1.008 164 E CA 1.125 57.516 56.400 -0.016 0.000 0.810 164 E CB -1.011 28.676 29.700 -0.021 0.000 0.739 164 E HN 0.196 nan 8.360 nan 0.000 0.456 165 I N 0.326 120.891 120.570 -0.009 0.000 2.335 165 I HA -0.218 3.952 4.170 0.000 0.000 0.251 165 I C 1.560 177.672 176.117 -0.008 0.000 1.129 165 I CA 1.199 62.494 61.300 -0.007 0.000 1.402 165 I CB 0.013 38.011 38.000 -0.003 0.000 1.069 165 I HN 0.101 nan 8.210 nan 0.000 0.424 166 L N -0.499 120.719 121.223 -0.009 0.000 2.456 166 L HA -0.113 4.227 4.340 0.000 0.000 0.224 166 L C 1.631 178.493 176.870 -0.013 0.000 1.148 166 L CA 0.712 55.545 54.840 -0.010 0.000 0.825 166 L CB -0.488 41.564 42.059 -0.012 0.000 0.937 166 L HN 0.260 nan 8.230 nan 0.000 0.450 167 L N -0.731 120.483 121.223 -0.016 0.000 2.728 167 L HA 0.326 4.666 4.340 0.000 0.000 0.238 167 L C 1.237 178.097 176.870 -0.015 0.000 1.143 167 L CA 0.140 54.969 54.840 -0.017 0.000 0.937 167 L CB 0.102 42.148 42.059 -0.022 0.000 1.225 167 L HN 0.311 nan 8.230 nan 0.000 0.507 168 G N 0.812 109.605 108.800 -0.013 0.000 2.198 168 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 168 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 168 G C 0.157 175.049 174.900 -0.012 0.000 1.042 168 G CA 0.695 45.788 45.100 -0.011 0.000 0.791 168 G HN 0.349 nan 8.290 nan 0.000 0.502 169 T N -1.018 113.526 114.554 -0.017 0.000 2.716 169 T HA 0.793 5.143 4.350 0.000 0.000 0.286 169 T C 0.096 174.783 174.700 -0.021 0.000 1.052 169 T CA -0.088 62.000 62.100 -0.020 0.000 1.024 169 T CB 1.434 70.283 68.868 -0.031 0.000 1.349 169 T HN 1.208 nan 8.240 nan 0.000 0.525 170 I N -0.813 119.741 120.570 -0.026 0.000 3.067 170 I HA 0.781 4.951 4.170 0.000 0.000 0.312 170 I C -2.848 173.247 176.117 -0.038 0.000 1.073 170 I CA -3.218 58.068 61.300 -0.023 0.000 1.016 170 I CB 1.728 39.718 38.000 -0.016 0.000 1.227 170 I HN 0.343 nan 8.210 nan 0.000 0.456 171 P HA 0.195 nan 4.420 nan 0.000 0.267 171 P C 0.237 177.500 177.300 -0.062 0.000 1.205 171 P CA 0.015 63.092 63.100 -0.039 0.000 0.765 171 P CB 0.750 32.442 31.700 -0.013 0.000 0.828 172 G N 1.797 110.531 108.800 -0.109 0.000 3.519 172 G HA2 0.391 4.351 3.960 0.000 0.000 0.269 172 G HA3 0.391 4.351 3.960 0.000 0.000 0.269 172 G C 0.415 175.231 174.900 -0.141 0.000 1.028 172 G CA 0.068 45.085 45.100 -0.138 0.000 0.809 172 G HN 0.591 nan 8.290 nan 0.000 0.521 173 A N -0.442 122.332 122.820 -0.078 0.000 2.843 173 A HA 0.603 4.923 4.320 0.000 0.000 0.248 173 A C 1.173 178.783 177.584 0.043 0.000 0.904 173 A CA 0.597 52.635 52.037 0.003 0.000 1.091 173 A CB -0.295 18.769 19.000 0.107 0.000 1.208 173 A HN 1.420 nan 8.150 nan 0.000 0.476 174 G N -1.264 107.541 108.800 0.009 0.000 2.184 174 G HA2 -0.104 3.856 3.960 0.000 0.000 0.206 174 G HA3 -0.104 3.856 3.960 0.000 0.000 0.206 174 G C 1.231 176.131 174.900 -0.001 0.000 0.995 174 G CA 0.368 45.470 45.100 0.003 0.000 0.651 174 G HN 1.496 nan 8.290 nan 0.000 0.511 175 G N 0.338 109.145 108.800 0.011 0.000 2.679 175 G HA2 0.226 4.186 3.960 0.000 0.000 0.212 175 G HA3 0.226 4.186 3.960 0.000 0.000 0.212 175 G C 1.540 176.441 174.900 0.002 0.000 1.137 175 G CA 2.255 47.364 45.100 0.015 0.000 0.787 175 G HN 1.426 nan 8.290 nan 0.000 0.534 176 T N -3.949 110.601 114.554 -0.006 0.000 3.069 176 T HA 0.222 4.572 4.350 0.000 0.000 0.252 176 T C 1.825 176.517 174.700 -0.013 0.000 1.053 176 T CA 0.190 62.286 62.100 -0.007 0.000 0.964 176 T CB 0.401 69.266 68.868 -0.005 0.000 1.005 176 T HN 0.112 nan 8.240 nan 0.000 0.532 177 Q N 1.035 120.821 119.800 -0.023 0.000 2.581 177 Q HA 0.349 4.689 4.340 0.000 0.000 0.222 177 Q C 2.370 178.328 176.000 -0.070 0.000 0.904 177 Q CA 0.446 56.229 55.803 -0.033 0.000 0.923 177 Q CB 0.098 28.818 28.738 -0.031 0.000 1.117 177 Q HN 0.434 nan 8.270 nan 0.000 0.618 178 R N 0.438 120.883 120.500 -0.092 0.000 2.119 178 R HA 0.021 4.361 4.340 0.000 0.000 0.222 178 R C 2.260 178.488 176.300 -0.120 0.000 1.088 178 R CA 0.448 56.452 56.100 -0.160 0.000 0.984 178 R CB -0.133 30.075 30.300 -0.154 0.000 0.884 178 R HN 0.056 nan 8.270 nan 0.000 0.447 179 L N 0.840 122.023 121.223 -0.067 0.000 2.005 179 L HA -0.128 4.212 4.340 0.000 0.000 0.207 179 L C 1.889 178.733 176.870 -0.043 0.000 1.072 179 L CA 1.986 56.795 54.840 -0.052 0.000 0.744 179 L CB -0.735 41.312 42.059 -0.020 0.000 0.895 179 L HN 0.045 nan 8.230 nan 0.000 0.433 180 T N -0.371 114.166 114.554 -0.029 0.000 2.720 180 T HA -0.230 4.120 4.350 0.000 0.000 0.268 180 T C 1.990 176.687 174.700 -0.006 0.000 1.037 180 T CA 1.873 63.965 62.100 -0.013 0.000 1.144 180 T CB -0.308 68.557 68.868 -0.005 0.000 0.864 180 T HN 0.338 nan 8.240 nan 0.000 0.444 181 R N 0.679 121.170 120.500 -0.015 0.000 2.148 181 R HA 0.116 4.456 4.340 0.000 0.000 0.227 181 R C 2.653 178.977 176.300 0.040 0.000 1.103 181 R CA 1.055 57.173 56.100 0.030 0.000 0.983 181 R CB -0.265 30.035 30.300 0.001 0.000 0.874 181 R HN 0.388 nan 8.270 nan 0.000 0.451 182 A N 0.389 123.195 122.820 -0.024 0.000 1.878 182 A HA -0.039 4.281 4.320 0.000 0.000 0.213 182 A C 1.993 179.566 177.584 -0.018 0.000 1.192 182 A CA 1.178 53.203 52.037 -0.020 0.000 0.619 182 A CB 0.005 18.959 19.000 -0.076 0.000 0.837 182 A HN 0.215 nan 8.150 nan 0.000 0.446 183 V N -3.839 116.058 119.914 -0.028 0.000 3.578 183 V HA 0.570 4.690 4.120 0.000 0.000 0.290 183 V C 0.847 176.934 176.094 -0.012 0.000 1.376 183 V CA 0.288 62.571 62.300 -0.027 0.000 1.083 183 V CB -0.981 30.817 31.823 -0.040 0.000 0.911 183 V HN 1.717 nan 8.190 nan 0.000 0.433 184 G N 0.884 109.683 108.800 -0.002 0.000 2.712 184 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 184 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 184 G C 0.169 175.070 174.900 0.002 0.000 1.321 184 G CA 0.183 45.285 45.100 0.003 0.000 0.813 184 G HN 0.490 nan 8.290 nan 0.000 0.599 185 K N 0.037 120.440 120.400 0.005 0.000 2.026 185 K HA -0.069 4.251 4.320 0.000 0.000 0.208 185 K C 2.842 179.444 176.600 0.003 0.000 1.048 185 K CA 2.220 58.510 56.287 0.004 0.000 0.929 185 K CB -0.382 32.121 32.500 0.006 0.000 0.713 185 K HN 0.559 nan 8.250 nan 0.000 0.439 186 S N 0.632 116.333 115.700 0.002 0.000 2.353 186 S HA -0.171 4.299 4.470 0.000 0.000 0.222 186 S C 1.879 176.481 174.600 0.003 0.000 1.035 186 S CA 1.482 59.684 58.200 0.002 0.000 1.025 186 S CB -0.333 62.868 63.200 0.002 0.000 0.902 186 S HN 0.365 nan 8.310 nan 0.000 0.440 187 L N 1.379 122.603 121.223 0.001 0.000 2.156 187 L HA 0.213 4.553 4.340 0.000 0.000 0.208 187 L C 2.368 179.241 176.870 0.004 0.000 1.095 187 L CA 1.852 56.694 54.840 0.002 0.000 0.770 187 L CB -1.041 41.016 42.059 -0.003 0.000 0.914 187 L HN 0.327 nan 8.230 nan 0.000 0.439 188 A N -0.966 121.854 122.820 0.001 0.000 1.898 188 A HA -0.155 4.165 4.320 0.000 0.000 0.216 188 A C 2.205 179.793 177.584 0.006 0.000 1.181 188 A CA 1.746 53.785 52.037 0.003 0.000 0.620 188 A CB -0.457 18.542 19.000 -0.002 0.000 0.819 188 A HN 0.414 nan 8.150 nan 0.000 0.442 189 M N -0.590 119.013 119.600 0.005 0.000 2.117 189 M HA -0.160 4.320 4.480 0.000 0.000 0.262 189 M C 2.100 178.404 176.300 0.008 0.000 1.065 189 M CA 1.939 57.243 55.300 0.006 0.000 1.114 189 M CB -1.106 31.497 32.600 0.005 0.000 1.361 189 M HN 0.720 nan 8.290 nan 0.000 0.408 190 E N 0.210 120.415 120.200 0.009 0.000 2.072 190 E HA -0.180 4.170 4.350 0.000 0.000 0.191 190 E C 2.020 178.629 176.600 0.015 0.000 0.985 190 E CA 1.196 57.603 56.400 0.011 0.000 0.801 190 E CB 0.033 29.740 29.700 0.011 0.000 0.750 190 E HN 0.441 nan 8.360 nan 0.000 0.452 191 M N -0.054 119.557 119.600 0.019 0.000 2.132 191 M HA -0.134 4.346 4.480 0.000 0.000 0.263 191 M C 2.263 178.577 176.300 0.023 0.000 1.065 191 M CA 0.984 56.300 55.300 0.027 0.000 1.122 191 M CB 0.120 32.741 32.600 0.035 0.000 1.365 191 M HN 0.057 nan 8.290 nan 0.000 0.411 192 V N 0.382 120.306 119.914 0.017 0.000 2.548 192 V HA -0.164 3.956 4.120 0.000 0.000 0.249 192 V C 2.061 178.160 176.094 0.009 0.000 1.055 192 V CA 1.314 63.622 62.300 0.013 0.000 1.065 192 V CB -0.437 31.391 31.823 0.008 0.000 0.681 192 V HN 0.462 nan 8.190 nan 0.000 0.462 193 L N 0.215 121.443 121.223 0.008 0.000 2.446 193 L HA -0.009 4.330 4.340 0.000 0.000 0.219 193 L C 2.370 179.243 176.870 0.006 0.000 1.116 193 L CA 1.531 56.374 54.840 0.005 0.000 0.844 193 L CB -0.534 41.528 42.059 0.004 0.000 0.970 193 L HN 0.561 nan 8.230 nan 0.000 0.457 194 T N -5.386 109.174 114.554 0.010 0.000 2.999 194 T HA 0.262 4.612 4.350 0.000 0.000 0.247 194 T C 1.509 176.215 174.700 0.011 0.000 1.012 194 T CA 0.609 62.715 62.100 0.010 0.000 1.048 194 T CB 0.860 69.736 68.868 0.013 0.000 1.020 194 T HN 0.291 nan 8.240 nan 0.000 0.478 195 G N 1.683 110.492 108.800 0.016 0.000 2.157 195 G HA2 -0.178 3.782 3.960 0.000 0.000 0.248 195 G HA3 -0.178 3.782 3.960 0.000 0.000 0.248 195 G C -0.423 174.492 174.900 0.026 0.000 0.979 195 G CA -0.014 45.096 45.100 0.017 0.000 0.650 195 G HN 0.592 nan 8.290 nan 0.000 0.529 196 D N 0.644 121.062 120.400 0.029 0.000 2.414 196 D HA 0.381 5.021 4.640 0.000 0.000 0.242 196 D C 1.225 177.559 176.300 0.057 0.000 1.129 196 D CA 0.116 54.139 54.000 0.038 0.000 0.885 196 D CB 0.525 41.346 40.800 0.034 0.000 1.198 196 D HN 0.411 nan 8.370 nan 0.000 0.437 197 R N 1.002 121.544 120.500 0.071 0.000 2.560 197 R HA 0.527 4.867 4.340 0.000 0.000 0.270 197 R C 0.365 176.726 176.300 0.102 0.000 1.074 197 R CA -0.530 55.631 56.100 0.102 0.000 1.140 197 R CB 0.782 31.155 30.300 0.121 0.000 1.073 197 R HN 0.499 nan 8.270 nan 0.000 0.527 198 I N -2.203 118.449 120.570 0.138 0.000 2.846 198 I HA 0.489 4.659 4.170 0.000 0.000 0.307 198 I C 0.110 176.322 176.117 0.160 0.000 1.053 198 I CA -0.982 60.393 61.300 0.124 0.000 1.050 198 I CB 2.198 40.263 38.000 0.108 0.000 1.239 198 I HN 0.589 nan 8.210 nan 0.000 0.439 199 S N 3.096 118.865 115.700 0.116 0.000 2.645 199 S HA 0.533 5.003 4.470 0.000 0.000 0.266 199 S C 1.236 175.934 174.600 0.165 0.000 1.258 199 S CA -0.127 58.138 58.200 0.108 0.000 0.990 199 S CB 1.528 64.761 63.200 0.056 0.000 0.967 199 S HN 1.008 nan 8.310 nan 0.000 0.556 200 A N 0.624 123.537 122.820 0.155 0.000 1.940 200 A HA -0.147 4.173 4.320 0.000 0.000 0.219 200 A C 2.327 179.954 177.584 0.070 0.000 1.176 200 A CA 1.690 53.836 52.037 0.181 0.000 0.631 200 A CB -1.028 18.041 19.000 0.115 0.000 0.814 200 A HN 0.894 nan 8.150 nan 0.000 0.446 201 Q N -0.708 119.112 119.800 0.034 0.000 2.083 201 Q HA -0.144 4.196 4.340 0.000 0.000 0.198 201 Q C 1.458 177.453 176.000 -0.008 0.000 0.969 201 Q CA 1.302 57.103 55.803 -0.004 0.000 0.838 201 Q CB -0.213 28.520 28.738 -0.008 0.000 0.900 201 Q HN 0.630 nan 8.270 nan 0.000 0.436 202 D N 0.850 121.256 120.400 0.010 0.000 2.104 202 D HA -0.153 4.487 4.640 0.000 0.000 0.194 202 D C 1.785 178.067 176.300 -0.030 0.000 0.994 202 D CA 1.366 55.366 54.000 -0.000 0.000 0.830 202 D CB -0.171 40.640 40.800 0.020 0.000 0.959 202 D HN 0.218 nan 8.370 nan 0.000 0.452 203 A N 1.061 123.857 122.820 -0.039 0.000 1.908 203 A HA -0.242 4.078 4.320 0.000 0.000 0.218 203 A C 2.113 179.606 177.584 -0.151 0.000 1.181 203 A CA 2.105 54.046 52.037 -0.160 0.000 0.627 203 A CB -0.506 18.291 19.000 -0.338 0.000 0.818 203 A HN 0.235 nan 8.150 nan 0.000 0.445 204 K N -0.576 119.765 120.400 -0.099 0.000 2.062 204 K HA -0.166 4.154 4.320 0.000 0.000 0.205 204 K C 2.286 178.842 176.600 -0.073 0.000 1.051 204 K CA 1.442 57.675 56.287 -0.092 0.000 0.941 204 K CB -0.243 32.204 32.500 -0.088 0.000 0.719 204 K HN 0.587 nan 8.250 nan 0.000 0.440 205 Q N -0.081 119.684 119.800 -0.059 0.000 2.124 205 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 205 Q C 1.571 177.544 176.000 -0.044 0.000 0.977 205 Q CA 1.555 57.330 55.803 -0.046 0.000 0.850 205 Q CB -0.135 28.582 28.738 -0.034 0.000 0.901 205 Q HN 0.444 nan 8.270 nan 0.000 0.429 206 A N -0.572 122.216 122.820 -0.053 0.000 2.208 206 A HA 0.272 4.592 4.320 0.000 0.000 0.209 206 A C 1.453 179.005 177.584 -0.054 0.000 1.161 206 A CA 0.873 52.881 52.037 -0.049 0.000 0.782 206 A CB -0.238 18.730 19.000 -0.053 0.000 0.816 206 A HN 0.648 nan 8.150 nan 0.000 0.477 207 G N -1.511 107.249 108.800 -0.067 0.000 2.141 207 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 207 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 207 G C 0.729 175.578 174.900 -0.084 0.000 0.982 207 G CA 0.536 45.602 45.100 -0.057 0.000 0.662 207 G HN 0.840 nan 8.290 nan 0.000 0.527 208 L N 0.477 121.613 121.223 -0.145 0.000 2.109 208 L HA 0.487 4.827 4.340 0.000 0.000 0.207 208 L C 1.574 178.299 176.870 -0.241 0.000 1.086 208 L CA 2.197 56.904 54.840 -0.221 0.000 0.760 208 L CB 0.056 41.909 42.059 -0.343 0.000 0.910 208 L HN 0.953 nan 8.230 nan 0.000 0.437 209 V N -3.551 116.231 119.914 -0.220 0.000 3.046 209 V HA 0.639 4.759 4.120 0.000 0.000 0.316 209 V C 0.599 176.662 176.094 -0.052 0.000 1.104 209 V CA 0.117 62.341 62.300 -0.128 0.000 1.006 209 V CB 1.502 33.248 31.823 -0.128 0.000 1.058 209 V HN 0.204 nan 8.190 nan 0.000 0.440 210 S N -0.322 115.394 115.700 0.027 0.000 2.578 210 S HA 0.483 4.953 4.470 0.000 0.000 0.228 210 S C 0.319 174.889 174.600 -0.050 0.000 1.022 210 S CA -0.411 57.802 58.200 0.022 0.000 0.967 210 S CB 0.013 63.263 63.200 0.082 0.000 0.914 210 S HN 0.752 nan 8.310 nan 0.000 0.515 211 K N 0.808 121.130 120.400 -0.130 0.000 2.536 211 K HA 0.577 4.897 4.320 0.000 0.000 0.269 211 K C -1.561 174.775 176.600 -0.440 0.000 0.965 211 K CA -0.385 55.637 56.287 -0.442 0.000 0.860 211 K CB 2.085 34.060 32.500 -0.874 0.000 1.423 211 K HN 0.156 nan 8.250 nan 0.000 0.438 212 I N 1.608 121.815 120.570 -0.605 0.000 2.509 212 I HA 0.511 4.681 4.170 0.000 0.000 0.293 212 I C -0.910 174.765 176.117 -0.736 0.000 1.020 212 I CA -0.808 60.234 61.300 -0.430 0.000 1.088 212 I CB 1.158 39.024 38.000 -0.224 0.000 1.267 212 I HN 0.341 nan 8.210 nan 0.000 0.430 213 F N 4.411 124.314 119.950 -0.078 0.000 2.629 213 F HA 0.528 5.055 4.527 0.000 0.000 0.316 213 F C -2.423 173.362 175.800 -0.026 0.000 1.081 213 F CA -2.402 55.561 58.000 -0.062 0.000 0.954 213 F CB 1.440 40.400 39.000 -0.067 0.000 1.337 213 F HN 0.141 nan 8.300 nan 0.000 0.474 214 P HA 0.031 nan 4.420 nan 0.000 0.266 214 P C 0.894 178.257 177.300 0.104 0.000 1.195 214 P CA 0.257 63.423 63.100 0.109 0.000 0.768 214 P CB 0.617 32.372 31.700 0.092 0.000 0.838 215 V N 3.279 123.231 119.914 0.064 0.000 2.277 215 V HA -0.289 3.831 4.120 0.000 0.000 0.253 215 V C 2.106 178.229 176.094 0.048 0.000 1.067 215 V CA 2.331 64.661 62.300 0.050 0.000 1.047 215 V CB -1.000 30.836 31.823 0.023 0.000 0.649 215 V HN 0.714 nan 8.190 nan 0.000 0.447 216 E N 0.367 120.591 120.200 0.039 0.000 2.358 216 E HA -0.116 4.234 4.350 0.000 0.000 0.195 216 E C 1.815 178.428 176.600 0.021 0.000 1.010 216 E CA 1.433 57.849 56.400 0.027 0.000 0.856 216 E CB -0.513 29.199 29.700 0.019 0.000 0.795 216 E HN 0.766 nan 8.360 nan 0.000 0.504 217 T N -1.467 113.101 114.554 0.023 0.000 3.054 217 T HA 0.144 4.494 4.350 0.000 0.000 0.255 217 T C 1.721 176.391 174.700 -0.050 0.000 1.035 217 T CA -0.068 62.019 62.100 -0.022 0.000 0.941 217 T CB -0.061 68.781 68.868 -0.044 0.000 1.026 217 T HN 0.023 nan 8.240 nan 0.000 0.533 218 L N 2.223 123.466 121.223 0.032 0.000 1.997 218 L HA -0.095 4.245 4.340 0.000 0.000 0.216 218 L C 2.411 179.315 176.870 0.055 0.000 1.074 218 L CA 1.850 56.741 54.840 0.084 0.000 0.763 218 L CB -0.919 41.228 42.059 0.148 0.000 0.890 218 L HN 0.190 nan 8.230 nan 0.000 0.434 219 V N -0.026 119.917 119.914 0.048 0.000 2.343 219 V HA -0.298 3.822 4.120 0.000 0.000 0.247 219 V C 2.592 178.686 176.094 0.001 0.000 1.051 219 V CA 1.996 64.322 62.300 0.043 0.000 1.036 219 V CB -0.861 30.988 31.823 0.044 0.000 0.654 219 V HN 0.697 nan 8.190 nan 0.000 0.451 220 E N 0.170 120.350 120.200 -0.032 0.000 2.077 220 E HA -0.260 4.090 4.350 0.000 0.000 0.193 220 E C 2.123 178.662 176.600 -0.102 0.000 0.989 220 E CA 1.481 57.846 56.400 -0.059 0.000 0.800 220 E CB -0.095 29.566 29.700 -0.064 0.000 0.746 220 E HN 0.620 nan 8.360 nan 0.000 0.452 221 E N 0.305 120.383 120.200 -0.202 0.000 2.106 221 E HA -0.161 4.189 4.350 0.000 0.000 0.192 221 E C 2.017 178.621 176.600 0.007 0.000 0.984 221 E CA 0.968 57.171 56.400 -0.328 0.000 0.806 221 E CB -0.172 28.821 29.700 -1.179 0.000 0.750 221 E HN 0.414 nan 8.360 nan 0.000 0.458 222 A N 1.312 124.194 122.820 0.104 0.000 1.898 222 A HA -0.123 4.197 4.320 0.000 0.000 0.216 222 A C 2.277 179.838 177.584 -0.038 0.000 1.181 222 A CA 0.892 52.962 52.037 0.056 0.000 0.620 222 A CB -0.594 18.419 19.000 0.021 0.000 0.819 222 A HN 0.140 nan 8.150 nan 0.000 0.442 223 I N -0.579 119.973 120.570 -0.030 0.000 2.286 223 I HA -0.306 3.864 4.170 0.000 0.000 0.248 223 I C 2.767 178.862 176.117 -0.036 0.000 1.115 223 I CA 1.345 62.619 61.300 -0.043 0.000 1.392 223 I CB -0.333 37.644 38.000 -0.039 0.000 1.065 223 I HN 0.441 nan 8.210 nan 0.000 0.418 224 Q N -0.424 119.361 119.800 -0.025 0.000 2.084 224 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 224 Q C 2.552 178.560 176.000 0.013 0.000 0.978 224 Q CA 1.929 57.726 55.803 -0.010 0.000 0.844 224 Q CB -0.340 28.388 28.738 -0.017 0.000 0.898 224 Q HN 0.657 nan 8.270 nan 0.000 0.426 225 C N 0.227 119.551 119.300 0.041 0.000 2.429 225 C HA -0.117 4.343 4.460 0.000 0.000 0.277 225 C C 2.805 177.780 174.990 -0.024 0.000 1.262 225 C CA 1.110 60.152 59.018 0.039 0.000 1.733 225 C CB -1.010 26.749 27.740 0.032 0.000 2.010 225 C HN 0.590 nan 8.230 nan 0.000 0.483 226 A N -0.344 122.439 122.820 -0.061 0.000 1.902 226 A HA -0.202 4.118 4.320 0.000 0.000 0.217 226 A C 2.163 179.718 177.584 -0.047 0.000 1.181 226 A CA 1.937 53.933 52.037 -0.068 0.000 0.623 226 A CB -0.830 18.117 19.000 -0.088 0.000 0.818 226 A HN 0.796 nan 8.150 nan 0.000 0.443 227 E N -0.257 119.922 120.200 -0.035 0.000 2.072 227 E HA -0.175 4.175 4.350 0.000 0.000 0.191 227 E C 1.994 178.590 176.600 -0.006 0.000 0.985 227 E CA 1.193 57.579 56.400 -0.024 0.000 0.801 227 E CB -0.058 29.632 29.700 -0.016 0.000 0.750 227 E HN 0.608 nan 8.360 nan 0.000 0.452 228 K N 0.270 120.672 120.400 0.003 0.000 2.063 228 K HA -0.151 4.169 4.320 0.000 0.000 0.208 228 K C 2.148 178.753 176.600 0.010 0.000 1.048 228 K CA 1.250 57.548 56.287 0.018 0.000 0.928 228 K CB -0.139 32.379 32.500 0.030 0.000 0.713 228 K HN 0.197 nan 8.250 nan 0.000 0.442 229 I N 1.008 121.573 120.570 -0.008 0.000 2.226 229 I HA -0.269 3.901 4.170 0.000 0.000 0.245 229 I C 2.480 178.582 176.117 -0.025 0.000 1.100 229 I CA 1.143 62.430 61.300 -0.023 0.000 1.374 229 I CB -0.427 37.552 38.000 -0.035 0.000 1.057 229 I HN 0.148 nan 8.210 nan 0.000 0.413 230 A N 0.683 123.490 122.820 -0.022 0.000 2.015 230 A HA -0.172 4.148 4.320 0.000 0.000 0.219 230 A C 1.926 179.514 177.584 0.006 0.000 1.163 230 A CA 1.527 53.553 52.037 -0.019 0.000 0.646 230 A CB -0.568 18.413 19.000 -0.031 0.000 0.806 230 A HN 0.402 nan 8.150 nan 0.000 0.448 231 N N 0.730 119.445 118.700 0.025 0.000 2.459 231 N HA -0.038 4.702 4.740 0.000 0.000 0.181 231 N C 0.198 175.769 175.510 0.101 0.000 1.046 231 N CA 0.343 53.435 53.050 0.070 0.000 0.904 231 N CB -0.282 38.253 38.487 0.081 0.000 0.964 231 N HN 0.451 nan 8.380 nan 0.000 0.444 232 N N -0.167 118.537 118.700 0.006 0.000 2.379 232 N HA -0.008 4.732 4.740 0.000 0.000 0.260 232 N C -0.078 175.313 175.510 -0.199 0.000 1.254 232 N CA -0.116 52.850 53.050 -0.140 0.000 0.958 232 N CB 0.381 38.769 38.487 -0.165 0.000 1.208 232 N HN -0.108 nan 8.380 nan 0.000 0.532 233 S N 0.023 115.436 115.700 -0.478 0.000 2.498 233 S HA 0.046 4.516 4.470 0.000 0.000 0.281 233 S C 1.110 175.615 174.600 -0.159 0.000 1.265 233 S CA -0.236 57.781 58.200 -0.304 0.000 1.071 233 S CB 0.111 63.046 63.200 -0.442 0.000 0.894 233 S HN 0.321 nan 8.310 nan 0.000 0.491 234 K N 4.222 124.582 120.400 -0.066 0.000 2.097 234 K HA -0.082 4.238 4.320 0.000 0.000 0.205 234 K C 1.835 178.411 176.600 -0.040 0.000 1.050 234 K CA 1.415 57.676 56.287 -0.043 0.000 0.938 234 K CB -0.256 32.235 32.500 -0.015 0.000 0.718 234 K HN 0.769 nan 8.250 nan 0.000 0.442 235 I N 1.217 121.769 120.570 -0.031 0.000 2.226 235 I HA -0.262 3.908 4.170 0.000 0.000 0.245 235 I C 1.750 177.840 176.117 -0.045 0.000 1.100 235 I CA 1.171 62.458 61.300 -0.022 0.000 1.374 235 I CB 0.091 38.096 38.000 0.009 0.000 1.057 235 I HN 0.042 nan 8.210 nan 0.000 0.413 236 I N 0.142 120.658 120.570 -0.089 0.000 2.353 236 I HA -0.167 4.003 4.170 0.000 0.000 0.248 236 I C 2.632 178.700 176.117 -0.081 0.000 1.119 236 I CA 1.108 62.350 61.300 -0.097 0.000 1.417 236 I CB -1.401 36.495 38.000 -0.172 0.000 1.078 236 I HN 0.137 nan 8.210 nan 0.000 0.421 237 V N 1.478 121.337 119.914 -0.092 0.000 2.427 237 V HA -0.214 3.906 4.120 0.000 0.000 0.248 237 V C 2.814 178.884 176.094 -0.040 0.000 1.051 237 V CA 1.720 63.979 62.300 -0.069 0.000 1.048 237 V CB -0.850 30.930 31.823 -0.071 0.000 0.666 237 V HN 0.444 nan 8.190 nan 0.000 0.456 238 A N -0.656 122.144 122.820 -0.033 0.000 1.930 238 A HA -0.218 4.102 4.320 0.000 0.000 0.217 238 A C 2.208 179.786 177.584 -0.010 0.000 1.175 238 A CA 2.050 54.077 52.037 -0.016 0.000 0.627 238 A CB -0.430 18.564 19.000 -0.010 0.000 0.815 238 A HN 0.507 nan 8.150 nan 0.000 0.443 239 M N -0.544 119.049 119.600 -0.012 0.000 2.117 239 M HA -0.122 4.358 4.480 0.000 0.000 0.262 239 M C 2.500 178.799 176.300 -0.000 0.000 1.065 239 M CA 1.454 56.752 55.300 -0.002 0.000 1.114 239 M CB -0.399 32.201 32.600 -0.000 0.000 1.361 239 M HN 0.462 nan 8.290 nan 0.000 0.408 240 A N 0.513 123.327 122.820 -0.010 0.000 1.930 240 A HA -0.171 4.149 4.320 0.000 0.000 0.217 240 A C 2.163 179.745 177.584 -0.004 0.000 1.175 240 A CA 1.780 53.812 52.037 -0.008 0.000 0.627 240 A CB -0.597 18.392 19.000 -0.019 0.000 0.815 240 A HN 0.480 nan 8.150 nan 0.000 0.443 241 K N -0.125 120.272 120.400 -0.004 0.000 2.057 241 K HA -0.187 4.133 4.320 0.000 0.000 0.206 241 K C 1.861 178.471 176.600 0.017 0.000 1.050 241 K CA 1.686 57.977 56.287 0.007 0.000 0.935 241 K CB -0.181 32.320 32.500 0.002 0.000 0.715 241 K HN 0.473 nan 8.250 nan 0.000 0.439 242 E N 0.154 120.362 120.200 0.013 0.000 2.085 242 E HA -0.182 4.168 4.350 0.000 0.000 0.194 242 E C 1.955 178.564 176.600 0.016 0.000 0.994 242 E CA 1.587 57.998 56.400 0.017 0.000 0.801 242 E CB -0.066 29.642 29.700 0.013 0.000 0.743 242 E HN 0.280 nan 8.360 nan 0.000 0.453 243 S N -0.970 114.733 115.700 0.006 0.000 2.368 243 S HA -0.104 4.366 4.470 0.000 0.000 0.224 243 S C 1.948 176.536 174.600 -0.020 0.000 1.029 243 S CA 1.003 59.198 58.200 -0.008 0.000 0.988 243 S CB -0.094 63.100 63.200 -0.010 0.000 0.838 243 S HN 0.137 nan 8.310 nan 0.000 0.462 244 V N 2.885 122.794 119.914 -0.007 0.000 2.358 244 V HA -0.124 3.996 4.120 0.000 0.000 0.246 244 V C 2.369 178.479 176.094 0.026 0.000 1.047 244 V CA 1.738 64.033 62.300 -0.009 0.000 1.035 244 V CB -0.824 31.012 31.823 0.022 0.000 0.658 244 V HN 0.483 nan 8.190 nan 0.000 0.452 245 N N 0.640 119.389 118.700 0.081 0.000 2.166 245 N HA -0.127 4.613 4.740 0.000 0.000 0.186 245 N C 1.866 177.457 175.510 0.134 0.000 1.019 245 N CA 1.572 54.722 53.050 0.167 0.000 0.856 245 N CB -0.420 38.138 38.487 0.118 0.000 0.993 245 N HN 0.495 nan 8.380 nan 0.000 0.426 246 A N 0.873 123.714 122.820 0.035 0.000 2.076 246 A HA -0.021 4.299 4.320 0.000 0.000 0.220 246 A C 2.223 179.761 177.584 -0.078 0.000 1.160 246 A CA 1.594 53.630 52.037 -0.001 0.000 0.653 246 A CB -0.587 18.404 19.000 -0.016 0.000 0.801 246 A HN 0.308 nan 8.150 nan 0.000 0.455 247 A N -1.518 121.175 122.820 -0.211 0.000 2.178 247 A HA 0.094 4.414 4.320 0.000 0.000 0.218 247 A C 1.302 178.552 177.584 -0.556 0.000 1.157 247 A CA 1.047 52.831 52.037 -0.422 0.000 0.689 247 A CB -0.642 18.019 19.000 -0.564 0.000 0.787 247 A HN 0.506 nan 8.150 nan 0.000 0.465 248 F N -0.806 119.141 119.950 -0.006 0.000 2.653 248 F HA 0.250 4.777 4.527 0.000 0.000 0.304 248 F C 1.216 177.015 175.800 -0.001 0.000 1.092 248 F CA 0.036 58.034 58.000 -0.004 0.000 1.279 248 F CB 0.615 39.613 39.000 -0.003 0.000 1.044 248 F HN 0.117 nan 8.300 nan 0.000 0.564 249 E N -0.137 120.120 120.200 0.094 0.000 2.601 249 E HA 0.329 4.679 4.350 0.000 0.000 0.219 249 E C 0.268 176.886 176.600 0.030 0.000 0.964 249 E CA 0.438 56.881 56.400 0.071 0.000 1.050 249 E CB 0.975 30.715 29.700 0.067 0.000 1.068 249 E HN 0.324 nan 8.360 nan 0.000 0.496 250 M N -0.219 119.384 119.600 0.004 0.000 2.644 250 M HA 0.199 4.679 4.480 0.000 0.000 0.273 250 M C -0.334 175.952 176.300 -0.022 0.000 1.253 250 M CA -0.703 54.592 55.300 -0.009 0.000 0.852 250 M CB 2.224 34.811 32.600 -0.021 0.000 1.708 250 M HN -0.148 nan 8.290 nan 0.000 0.471 251 T N -0.831 113.712 114.554 -0.019 0.000 2.813 251 T HA 0.226 4.576 4.350 0.000 0.000 0.297 251 T C 0.786 175.461 174.700 -0.041 0.000 1.036 251 T CA -0.659 61.425 62.100 -0.026 0.000 1.044 251 T CB 0.779 69.636 68.868 -0.018 0.000 0.993 251 T HN 0.624 nan 8.240 nan 0.000 0.535 252 L N 1.519 122.714 121.223 -0.047 0.000 2.012 252 L HA -0.040 4.300 4.340 0.000 0.000 0.210 252 L C 2.641 179.481 176.870 -0.049 0.000 1.073 252 L CA 2.237 57.042 54.840 -0.058 0.000 0.748 252 L CB -1.640 40.385 42.059 -0.056 0.000 0.891 252 L HN 0.967 nan 8.230 nan 0.000 0.431 253 T N -0.259 114.273 114.554 -0.037 0.000 2.653 253 T HA -0.194 4.156 4.350 0.000 0.000 0.268 253 T C 1.734 176.416 174.700 -0.031 0.000 1.035 253 T CA 1.841 63.922 62.100 -0.031 0.000 1.154 253 T CB -0.235 68.620 68.868 -0.021 0.000 0.862 253 T HN 0.405 nan 8.240 nan 0.000 0.441 254 E N 0.354 120.537 120.200 -0.027 0.000 2.158 254 E HA 0.047 4.397 4.350 0.000 0.000 0.191 254 E C 2.565 179.146 176.600 -0.032 0.000 0.982 254 E CA 0.822 57.209 56.400 -0.023 0.000 0.823 254 E CB -0.755 28.937 29.700 -0.014 0.000 0.766 254 E HN 0.568 nan 8.360 nan 0.000 0.468 255 G N 1.956 110.730 108.800 -0.044 0.000 2.422 255 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 255 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 255 G C 1.518 176.382 174.900 -0.061 0.000 1.146 255 G CA 0.573 45.640 45.100 -0.056 0.000 0.769 255 G HN 0.187 nan 8.290 nan 0.000 0.547 256 N N 0.786 119.447 118.700 -0.064 0.000 2.166 256 N HA -0.059 4.681 4.740 0.000 0.000 0.186 256 N C 2.141 177.608 175.510 -0.072 0.000 1.019 256 N CA 0.971 53.977 53.050 -0.073 0.000 0.856 256 N CB -0.224 38.220 38.487 -0.072 0.000 0.993 256 N HN 0.390 nan 8.380 nan 0.000 0.426 257 K N 0.355 120.723 120.400 -0.053 0.000 2.062 257 K HA -0.047 4.273 4.320 0.000 0.000 0.205 257 K C 1.965 178.538 176.600 -0.045 0.000 1.051 257 K CA 0.468 56.727 56.287 -0.046 0.000 0.941 257 K CB -0.231 32.256 32.500 -0.021 0.000 0.719 257 K HN 0.033 nan 8.250 nan 0.000 0.440 258 L N 2.072 123.276 121.223 -0.032 0.000 2.017 258 L HA -0.200 4.140 4.340 0.000 0.000 0.208 258 L C 2.342 179.194 176.870 -0.030 0.000 1.073 258 L CA 1.854 56.682 54.840 -0.021 0.000 0.745 258 L CB -0.484 41.567 42.059 -0.014 0.000 0.894 258 L HN 0.210 nan 8.230 nan 0.000 0.432 259 E N -0.305 119.868 120.200 -0.044 0.000 2.070 259 E HA -0.363 3.987 4.350 0.000 0.000 0.197 259 E C 2.229 178.801 176.600 -0.048 0.000 1.004 259 E CA 1.742 58.117 56.400 -0.042 0.000 0.805 259 E CB -0.145 29.515 29.700 -0.067 0.000 0.744 259 E HN 0.420 nan 8.360 nan 0.000 0.451 260 K N 0.954 121.282 120.400 -0.120 0.000 2.074 260 K HA -0.195 4.125 4.320 0.000 0.000 0.209 260 K C 1.992 178.374 176.600 -0.363 0.000 1.048 260 K CA 1.951 58.090 56.287 -0.248 0.000 0.926 260 K CB -0.033 32.286 32.500 -0.302 0.000 0.713 260 K HN 0.037 nan 8.250 nan 0.000 0.444 261 K N -0.107 120.187 120.400 -0.177 0.000 2.026 261 K HA -0.076 4.244 4.320 0.000 0.000 0.208 261 K C 2.065 178.692 176.600 0.044 0.000 1.048 261 K CA 1.640 57.904 56.287 -0.038 0.000 0.929 261 K CB -0.186 32.335 32.500 0.036 0.000 0.713 261 K HN 0.094 nan 8.250 nan 0.000 0.439 262 L N -0.123 121.125 121.223 0.041 0.000 2.046 262 L HA -0.174 4.166 4.340 0.000 0.000 0.208 262 L C 2.313 179.251 176.870 0.113 0.000 1.077 262 L CA 0.965 55.845 54.840 0.066 0.000 0.747 262 L CB -0.385 41.703 42.059 0.047 0.000 0.896 262 L HN 0.157 nan 8.230 nan 0.000 0.432 263 F N -0.016 119.917 119.950 -0.028 0.000 2.126 263 F HA -0.310 4.217 4.527 0.000 0.000 0.299 263 F C 2.360 178.324 175.800 0.274 0.000 1.096 263 F CA 1.544 59.572 58.000 0.046 0.000 1.255 263 F CB -0.456 38.521 39.000 -0.039 0.000 0.997 263 F HN -0.012 nan 8.300 nan 0.000 0.479 264 Y N 0.433 120.762 120.300 0.048 0.000 2.128 264 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 264 Y C 2.996 178.921 175.900 0.042 0.000 1.154 264 Y CA 1.195 59.281 58.100 -0.024 0.000 1.149 264 Y CB -1.623 36.845 38.460 0.012 0.000 0.976 264 Y HN 0.062 nan 8.280 nan 0.000 0.505 265 S N -0.524 115.294 115.700 0.196 0.000 2.402 265 S HA -0.224 4.246 4.470 0.000 0.000 0.233 265 S C 2.202 176.835 174.600 0.055 0.000 1.030 265 S CA 1.875 60.141 58.200 0.110 0.000 1.003 265 S CB -0.706 62.539 63.200 0.075 0.000 0.813 265 S HN 0.771 nan 8.310 nan 0.000 0.477 266 T N -0.472 114.079 114.554 -0.005 0.000 2.803 266 T HA -0.077 4.273 4.350 0.000 0.000 0.269 266 T C 1.333 175.926 174.700 -0.179 0.000 1.052 266 T CA 1.022 63.043 62.100 -0.131 0.000 1.136 266 T CB -0.730 67.995 68.868 -0.240 0.000 0.864 266 T HN 0.350 nan 8.240 nan 0.000 0.467 267 F N 1.877 121.742 119.950 -0.142 0.000 2.641 267 F HA 0.396 4.923 4.527 -0.000 0.000 0.298 267 F C 2.541 178.295 175.800 -0.076 0.000 1.146 267 F CA 0.126 58.054 58.000 -0.120 0.000 1.464 267 F CB -0.496 38.412 39.000 -0.153 0.000 1.101 267 F HN 0.291 nan 8.300 nan 0.000 0.585 268 A N -0.479 122.384 122.820 0.071 0.000 2.235 268 A HA 0.048 4.368 4.320 0.000 0.000 0.208 268 A C 1.207 178.783 177.584 -0.013 0.000 1.172 268 A CA 0.822 52.877 52.037 0.030 0.000 0.786 268 A CB -1.068 17.952 19.000 0.033 0.000 0.804 268 A HN 0.250 nan 8.150 nan 0.000 0.479 269 T N -3.955 110.572 114.554 -0.045 0.000 2.925 269 T HA 0.389 4.739 4.350 0.000 0.000 0.285 269 T C 0.114 174.752 174.700 -0.103 0.000 1.021 269 T CA -0.434 61.620 62.100 -0.077 0.000 1.042 269 T CB 1.390 70.221 68.868 -0.061 0.000 1.037 269 T HN 0.091 nan 8.240 nan 0.000 0.481 270 D N 0.956 121.252 120.400 -0.174 0.000 2.178 270 D HA -0.091 4.549 4.640 0.000 0.000 0.201 270 D C 1.321 177.602 176.300 -0.032 0.000 0.980 270 D CA 1.060 54.979 54.000 -0.136 0.000 0.842 270 D CB -0.041 40.613 40.800 -0.244 0.000 0.948 270 D HN 0.600 nan 8.370 nan 0.000 0.472 271 D N 0.117 120.521 120.400 0.006 0.000 2.183 271 D HA -0.097 4.543 4.640 0.000 0.000 0.203 271 D C 2.029 178.406 176.300 0.128 0.000 0.969 271 D CA 0.364 54.459 54.000 0.158 0.000 0.842 271 D CB 0.018 40.904 40.800 0.145 0.000 0.957 271 D HN 0.055 nan 8.370 nan 0.000 0.484 272 R N 1.166 121.646 120.500 -0.033 0.000 2.092 272 R HA -0.054 4.286 4.340 0.000 0.000 0.231 272 R C 2.103 178.349 176.300 -0.090 0.000 1.119 272 R CA 0.901 56.924 56.100 -0.129 0.000 0.970 272 R CB -0.181 29.914 30.300 -0.341 0.000 0.864 272 R HN 0.139 nan 8.270 nan 0.000 0.440 273 R N 0.377 120.844 120.500 -0.055 0.000 2.092 273 R HA -0.155 4.185 4.340 0.000 0.000 0.231 273 R C 2.035 178.342 176.300 0.013 0.000 1.119 273 R CA 1.840 57.932 56.100 -0.014 0.000 0.970 273 R CB -0.158 30.137 30.300 -0.007 0.000 0.864 273 R HN 0.126 nan 8.270 nan 0.000 0.440 274 E N -0.158 120.056 120.200 0.023 0.000 2.047 274 E HA -0.074 4.276 4.350 0.000 0.000 0.191 274 E C 1.802 178.406 176.600 0.007 0.000 0.987 274 E CA 1.826 58.227 56.400 0.001 0.000 0.799 274 E CB -0.641 29.048 29.700 -0.019 0.000 0.752 274 E HN 0.422 nan 8.360 nan 0.000 0.449 275 G N 0.298 109.167 108.800 0.116 0.000 2.442 275 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 275 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 275 G C 1.620 176.596 174.900 0.126 0.000 1.141 275 G CA 1.213 46.427 45.100 0.191 0.000 0.763 275 G HN 0.284 nan 8.290 nan 0.000 0.554 276 M N 0.387 120.041 119.600 0.090 0.000 2.394 276 M HA 0.081 4.561 4.480 0.000 0.000 0.266 276 M C 2.785 179.165 176.300 0.133 0.000 1.098 276 M CA 0.565 55.929 55.300 0.107 0.000 1.149 276 M CB 0.139 32.775 32.600 0.061 0.000 1.369 276 M HN 0.130 nan 8.290 nan 0.000 0.450 277 S N 1.317 117.066 115.700 0.081 0.000 2.382 277 S HA -0.076 4.394 4.470 0.000 0.000 0.228 277 S C 2.143 176.778 174.600 0.058 0.000 1.027 277 S CA 1.306 59.545 58.200 0.066 0.000 0.991 277 S CB -0.340 62.878 63.200 0.029 0.000 0.823 277 S HN 0.532 nan 8.310 nan 0.000 0.469 278 A N 1.229 124.074 122.820 0.041 0.000 1.883 278 A HA -0.145 4.175 4.320 0.000 0.000 0.217 278 A C 1.894 179.508 177.584 0.050 0.000 1.186 278 A CA 1.686 53.732 52.037 0.015 0.000 0.624 278 A CB -0.984 17.995 19.000 -0.035 0.000 0.822 278 A HN 0.510 nan 8.150 nan 0.000 0.444 279 F N 0.652 120.601 119.950 -0.002 0.000 2.095 279 F HA -0.178 4.349 4.527 0.000 0.000 0.298 279 F C 2.254 178.061 175.800 0.011 0.000 1.104 279 F CA 2.120 60.127 58.000 0.011 0.000 1.232 279 F CB -0.298 38.719 39.000 0.029 0.000 0.987 279 F HN 0.033 nan 8.300 nan 0.000 0.475 280 V N 0.246 120.255 119.914 0.159 0.000 2.343 280 V HA -0.279 3.841 4.120 0.000 0.000 0.247 280 V C 1.925 177.993 176.094 -0.043 0.000 1.051 280 V CA 2.285 64.632 62.300 0.078 0.000 1.036 280 V CB -0.641 31.256 31.823 0.123 0.000 0.654 280 V HN 0.332 nan 8.190 nan 0.000 0.451 281 E N -0.268 119.912 120.200 -0.032 0.000 2.502 281 E HA 0.024 4.374 4.350 0.000 0.000 0.194 281 E C 0.046 176.598 176.600 -0.080 0.000 1.062 281 E CA -0.171 56.202 56.400 -0.046 0.000 0.867 281 E CB 0.083 29.769 29.700 -0.023 0.000 0.888 281 E HN 0.453 nan 8.360 nan 0.000 0.510 282 K N 0.714 121.032 120.400 -0.137 0.000 3.244 282 K HA -0.231 4.089 4.320 0.000 0.000 0.270 282 K C -0.253 176.288 176.600 -0.098 0.000 1.016 282 K CA 0.752 56.946 56.287 -0.155 0.000 0.754 282 K CB -1.762 30.655 32.500 -0.138 0.000 1.326 282 K HN 0.360 nan 8.250 nan 0.000 0.465 283 R N -1.209 119.242 120.500 -0.081 0.000 2.795 283 R HA 0.454 4.794 4.340 0.000 0.000 0.268 283 R C -1.077 175.187 176.300 -0.059 0.000 1.041 283 R CA -1.322 54.741 56.100 -0.061 0.000 0.927 283 R CB 1.227 31.494 30.300 -0.055 0.000 1.235 283 R HN 0.025 nan 8.270 nan 0.000 0.463 284 K N 1.024 121.387 120.400 -0.063 0.000 2.297 284 K HA 0.342 4.662 4.320 0.000 0.000 0.286 284 K C -0.391 176.128 176.600 -0.136 0.000 1.053 284 K CA -0.132 56.109 56.287 -0.077 0.000 0.940 284 K CB 1.126 33.588 32.500 -0.063 0.000 1.019 284 K HN 0.645 nan 8.250 nan 0.000 0.475 285 A N 4.508 127.206 122.820 -0.204 0.000 2.462 285 A HA 0.093 4.413 4.320 0.000 0.000 0.243 285 A C -0.379 176.900 177.584 -0.509 0.000 1.076 285 A CA -0.114 51.674 52.037 -0.413 0.000 0.773 285 A CB 0.157 18.744 19.000 -0.689 0.000 1.010 285 A HN 0.900 nan 8.150 nan 0.000 0.493 286 N N 1.752 120.173 118.700 -0.465 0.000 2.626 286 N HA 0.341 5.081 4.740 0.000 0.000 0.242 286 N C -1.593 173.744 175.510 -0.288 0.000 1.005 286 N CA -0.082 52.770 53.050 -0.331 0.000 0.905 286 N CB 0.738 39.133 38.487 -0.154 0.000 1.128 286 N HN 0.487 nan 8.380 nan 0.000 0.512 287 F N 1.286 121.244 119.950 0.014 0.000 2.399 287 F HA 0.255 4.782 4.527 0.000 0.000 0.342 287 F C 1.791 177.610 175.800 0.032 0.000 1.106 287 F CA -0.278 57.732 58.000 0.017 0.000 1.196 287 F CB 1.073 40.081 39.000 0.013 0.000 1.163 287 F HN 0.182 nan 8.300 nan 0.000 0.547 288 K N 0.537 121.095 120.400 0.263 0.000 2.402 288 K HA 0.078 4.398 4.320 0.000 0.000 0.204 288 K C -0.724 175.995 176.600 0.198 0.000 1.056 288 K CA 0.012 56.419 56.287 0.199 0.000 1.069 288 K CB 0.319 32.940 32.500 0.203 0.000 0.888 288 K HN 0.586 nan 8.250 nan 0.000 0.546 289 D N 1.948 122.456 120.400 0.181 0.000 2.835 289 D HA -0.164 4.476 4.640 0.000 0.000 0.230 289 D C -0.364 176.064 176.300 0.213 0.000 1.130 289 D CA 1.456 55.529 54.000 0.122 0.000 0.738 289 D CB -1.323 39.515 40.800 0.063 0.000 1.090 289 D HN 0.624 nan 8.370 nan 0.000 0.433 290 H N 0.000 119.090 119.070 0.034 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.061 56.048 0.021 0.000 1.023 290 H CB 0.000 29.773 29.762 0.018 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496