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 2hw5_1_C DATA FIRST_RESID 31 DATA SEQUENCE ANFEYIIAEK RGKNNTVGLI QLNRPKALNA LCDGLIDELN QALKIFEEDP DATA SEQUENCE AVGAIVLTGG DKAFAAGADI KEMQNLSFQD CYSSKFLKHW DHLTQVKKPV DATA SEQUENCE IAAVNGYAFG GGCELAMMCD IIYAGEKAQF AQPEILIGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KICPVETLVE EAIQCAEKIA DATA SEQUENCE SNSKIVVAMA KESVNAAFEM TLTEGSKLEK KLFYSTFATD DRKEGMTAFV DATA SEQUENCE EKRKANFKDQ 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 0.000 177.181 177.584 -0.671 0.000 1.274 31 A CA 0.000 51.727 52.037 -0.517 0.000 0.836 31 A CB 0.000 18.688 19.000 -0.520 0.000 0.831 32 N N 1.053 119.432 118.700 -0.537 0.000 2.918 32 N HA 0.440 5.180 4.740 0.000 0.000 0.247 32 N C -1.349 173.966 175.510 -0.324 0.000 1.117 32 N CA 0.103 52.951 53.050 -0.337 0.000 1.005 32 N CB -0.440 37.934 38.487 -0.188 0.000 1.297 32 N HN 0.361 nan 8.380 nan 0.000 0.513 33 F N 0.768 120.694 119.950 -0.040 0.000 2.382 33 F HA 0.159 4.686 4.527 0.000 0.000 0.331 33 F C 1.938 177.701 175.800 -0.063 0.000 1.121 33 F CA -0.484 57.496 58.000 -0.034 0.000 1.183 33 F CB 0.947 39.933 39.000 -0.023 0.000 1.207 33 F HN 0.418 nan 8.300 nan 0.000 0.555 34 E N -0.417 119.846 120.200 0.105 0.000 2.434 34 E HA 0.017 4.367 4.350 0.000 0.000 0.207 34 E C 0.598 177.066 176.600 -0.220 0.000 0.929 34 E CA 0.410 56.735 56.400 -0.125 0.000 1.001 34 E CB -0.151 29.375 29.700 -0.290 0.000 1.016 34 E HN 0.639 nan 8.360 nan 0.000 0.502 35 Y N 1.626 121.944 120.300 0.031 0.000 2.478 35 Y HA 0.360 4.910 4.550 0.000 0.000 0.261 35 Y C 0.994 176.852 175.900 -0.071 0.000 1.127 35 Y CA -0.361 57.721 58.100 -0.031 0.000 1.288 35 Y CB 0.540 38.965 38.460 -0.058 0.000 1.084 35 Y HN 0.132 nan 8.280 nan 0.000 0.530 36 I N -2.925 117.684 120.570 0.064 0.000 3.095 36 I HA 0.596 4.767 4.170 0.000 0.000 0.310 36 I C -1.332 174.795 176.117 0.017 0.000 1.196 36 I CA -1.490 59.787 61.300 -0.038 0.000 0.985 36 I CB 2.598 40.477 38.000 -0.200 0.000 1.250 36 I HN -0.301 nan 8.210 nan 0.000 0.446 37 I N 2.692 123.264 120.570 0.003 0.000 2.474 37 I HA 0.775 4.946 4.170 0.000 0.000 0.294 37 I C -0.224 175.923 176.117 0.051 0.000 1.005 37 I CA -0.563 60.773 61.300 0.059 0.000 1.113 37 I CB 1.993 40.022 38.000 0.048 0.000 1.289 37 I HN 0.780 nan 8.210 nan 0.000 0.436 38 A N 4.203 127.094 122.820 0.119 0.000 2.411 38 A HA 0.872 5.192 4.320 0.000 0.000 0.285 38 A C -0.523 177.206 177.584 0.242 0.000 1.129 38 A CA -0.309 51.822 52.037 0.157 0.000 0.736 38 A CB 1.018 20.029 19.000 0.017 0.000 1.186 38 A HN 0.779 nan 8.150 nan 0.000 0.445 39 E N 1.648 122.013 120.200 0.275 0.000 2.393 39 E HA 0.695 5.045 4.350 0.000 0.000 0.273 39 E C -1.019 175.688 176.600 0.179 0.000 0.918 39 E CA -0.958 55.566 56.400 0.207 0.000 0.773 39 E CB 1.166 30.933 29.700 0.112 0.000 1.275 39 E HN 0.704 nan 8.360 nan 0.000 0.451 40 K N 1.406 121.870 120.400 0.106 0.000 2.205 40 K HA 0.591 4.912 4.320 0.000 0.000 0.279 40 K C -0.249 176.336 176.600 -0.026 0.000 1.027 40 K CA -0.590 55.686 56.287 -0.019 0.000 0.932 40 K CB 0.972 33.472 32.500 0.000 0.000 1.032 40 K HN 0.387 nan 8.250 nan 0.000 0.466 41 R N 0.523 120.981 120.500 -0.069 0.000 2.922 41 R HA 0.584 4.925 4.340 0.000 0.000 0.256 41 R C -0.355 175.913 176.300 -0.053 0.000 1.138 41 R CA -0.681 55.393 56.100 -0.044 0.000 0.995 41 R CB 1.442 31.720 30.300 -0.036 0.000 1.226 41 R HN 0.845 nan 8.270 nan 0.000 0.481 42 G N 0.562 109.341 108.800 -0.034 0.000 2.787 42 G HA2 -0.270 3.690 3.960 0.000 0.000 0.685 42 G HA3 -0.270 3.690 3.960 0.000 0.000 0.685 42 G C -0.522 174.366 174.900 -0.021 0.000 1.437 42 G CA -0.046 45.036 45.100 -0.029 0.000 0.872 42 G HN 0.502 nan 8.290 nan 0.000 0.566 43 K N 1.052 121.444 120.400 -0.013 0.000 2.530 43 K HA 0.080 4.400 4.320 0.000 0.000 0.280 43 K C 1.442 178.037 176.600 -0.009 0.000 1.004 43 K CA 1.232 57.514 56.287 -0.007 0.000 1.071 43 K CB -0.338 32.161 32.500 -0.002 0.000 0.876 43 K HN 1.970 nan 8.250 nan 0.000 0.487 44 N N 2.464 121.161 118.700 -0.005 0.000 2.708 44 N HA -0.225 4.516 4.740 0.000 0.000 0.249 44 N C -0.558 174.945 175.510 -0.012 0.000 1.097 44 N CA 1.370 54.417 53.050 -0.004 0.000 0.710 44 N CB -1.702 36.785 38.487 -0.000 0.000 1.032 44 N HN 0.814 nan 8.380 nan 0.000 0.551 45 N N -1.834 116.855 118.700 -0.018 0.000 2.699 45 N HA -0.215 4.525 4.740 0.000 0.000 0.256 45 N C 0.653 176.130 175.510 -0.055 0.000 0.993 45 N CA 1.502 54.533 53.050 -0.032 0.000 0.759 45 N CB -1.276 37.204 38.487 -0.012 0.000 0.906 45 N HN 0.708 nan 8.380 nan 0.000 0.541 46 T N -4.810 109.707 114.554 -0.061 0.000 3.086 46 T HA 0.299 4.650 4.350 0.000 0.000 0.250 46 T C 0.618 175.247 174.700 -0.119 0.000 1.074 46 T CA -0.067 61.991 62.100 -0.071 0.000 0.988 46 T CB 0.759 69.602 68.868 -0.042 0.000 0.988 46 T HN 0.001 nan 8.240 nan 0.000 0.530 47 V N 1.346 121.168 119.914 -0.152 0.000 2.540 47 V HA 0.741 4.861 4.120 0.000 0.000 0.302 47 V C 0.546 176.426 176.094 -0.357 0.000 1.035 47 V CA -1.041 61.133 62.300 -0.210 0.000 0.873 47 V CB 1.589 33.328 31.823 -0.141 0.000 0.992 47 V HN 0.480 nan 8.190 nan 0.000 0.428 48 G N 3.890 112.333 108.800 -0.596 0.000 2.325 48 G HA2 0.552 4.512 3.960 0.000 0.000 0.298 48 G HA3 0.552 4.512 3.960 0.000 0.000 0.298 48 G C -1.097 173.544 174.900 -0.432 0.000 1.134 48 G CA -0.277 44.116 45.100 -1.179 0.000 0.876 48 G HN 0.540 nan 8.290 nan 0.000 0.452 49 L N 3.595 124.745 121.223 -0.122 0.000 2.296 49 L HA 0.667 5.007 4.340 0.000 0.000 0.286 49 L C -0.526 176.467 176.870 0.206 0.000 1.023 49 L CA -0.764 54.108 54.840 0.054 0.000 0.812 49 L CB 1.267 43.343 42.059 0.029 0.000 1.223 49 L HN 0.427 nan 8.230 nan 0.000 0.421 50 I N 4.922 125.582 120.570 0.150 0.000 2.389 50 I HA 0.379 4.550 4.170 0.000 0.000 0.288 50 I C -0.640 175.484 176.117 0.011 0.000 0.999 50 I CA -0.493 60.855 61.300 0.081 0.000 1.129 50 I CB 1.769 39.796 38.000 0.044 0.000 1.288 50 I HN 0.623 nan 8.210 nan 0.000 0.444 51 Q N 7.363 127.155 119.800 -0.014 0.000 2.348 51 Q HA 0.508 4.848 4.340 0.000 0.000 0.265 51 Q C -1.423 174.528 176.000 -0.081 0.000 0.998 51 Q CA -0.745 55.038 55.803 -0.035 0.000 0.831 51 Q CB 1.587 30.323 28.738 -0.004 0.000 1.251 51 Q HN 0.628 nan 8.270 nan 0.000 0.456 52 L N 3.794 124.932 121.223 -0.141 0.000 2.410 52 L HA 0.213 4.553 4.340 0.000 0.000 0.273 52 L C 0.224 177.038 176.870 -0.094 0.000 1.144 52 L CA -0.115 54.629 54.840 -0.161 0.000 0.863 52 L CB 0.240 42.134 42.059 -0.276 0.000 1.140 52 L HN 0.641 nan 8.230 nan 0.000 0.463 53 N N 3.252 121.926 118.700 -0.045 0.000 2.723 53 N HA 0.168 4.908 4.740 0.000 0.000 0.290 53 N C -0.544 174.973 175.510 0.012 0.000 1.882 53 N CA -0.263 52.777 53.050 -0.017 0.000 0.851 53 N CB 0.374 38.855 38.487 -0.009 0.000 1.234 53 N HN 0.464 nan 8.380 nan 0.000 0.491 54 R N 1.632 122.141 120.500 0.016 0.000 2.835 54 R HA 0.302 4.642 4.340 0.000 0.000 0.290 54 R C -1.843 174.468 176.300 0.019 0.000 1.410 54 R CA -1.440 54.691 56.100 0.052 0.000 1.590 54 R CB 0.705 31.079 30.300 0.125 0.000 1.288 54 R HN 0.241 nan 8.270 nan 0.000 0.637 55 P HA -0.124 nan 4.420 nan 0.000 0.219 55 P C 1.154 178.459 177.300 0.008 0.000 1.150 55 P CA 1.234 64.333 63.100 -0.001 0.000 0.814 55 P CB 0.292 31.988 31.700 -0.006 0.000 0.787 56 K N 0.414 120.821 120.400 0.012 0.000 2.280 56 K HA 0.101 4.421 4.320 0.000 0.000 0.202 56 K C 1.950 178.563 176.600 0.022 0.000 1.047 56 K CA 1.605 57.901 56.287 0.016 0.000 0.942 56 K CB -1.292 31.216 32.500 0.014 0.000 0.739 56 K HN 0.327 nan 8.250 nan 0.000 0.457 57 A N -0.346 122.490 122.820 0.026 0.000 2.594 57 A HA 0.553 4.873 4.320 0.000 0.000 0.287 57 A C 0.689 178.284 177.584 0.017 0.000 1.227 57 A CA -0.069 51.984 52.037 0.027 0.000 0.952 57 A CB -0.335 18.689 19.000 0.040 0.000 1.161 57 A HN 0.549 nan 8.150 nan 0.000 0.524 58 L N -0.259 120.972 121.223 0.014 0.000 3.660 58 L HA -0.289 4.051 4.340 0.000 0.000 0.440 58 L C -0.099 176.761 176.870 -0.015 0.000 1.262 58 L CA 0.319 55.166 54.840 0.011 0.000 0.837 58 L CB -1.930 40.145 42.059 0.026 0.000 1.689 58 L HN 0.645 nan 8.230 nan 0.000 0.890 59 N N -2.231 116.452 118.700 -0.029 0.000 2.710 59 N HA -0.192 4.548 4.740 0.000 0.000 0.249 59 N C 0.582 176.046 175.510 -0.077 0.000 1.059 59 N CA 1.336 54.343 53.050 -0.072 0.000 0.720 59 N CB -0.676 37.726 38.487 -0.142 0.000 0.983 59 N HN 0.726 nan 8.380 nan 0.000 0.544 60 A N 0.051 122.854 122.820 -0.029 0.000 2.520 60 A HA 0.291 4.611 4.320 0.000 0.000 0.245 60 A C 0.942 178.499 177.584 -0.045 0.000 1.072 60 A CA -0.088 51.945 52.037 -0.007 0.000 0.761 60 A CB 0.171 19.190 19.000 0.031 0.000 1.004 60 A HN 0.365 nan 8.150 nan 0.000 0.499 61 L N 4.217 125.415 121.223 -0.041 0.000 2.391 61 L HA 0.114 4.454 4.340 0.000 0.000 0.249 61 L C 0.685 177.533 176.870 -0.038 0.000 1.308 61 L CA -0.658 54.089 54.840 -0.155 0.000 1.209 61 L CB -1.216 40.615 42.059 -0.381 0.000 1.401 61 L HN 0.874 nan 8.230 nan 0.000 0.416 62 C N -1.822 117.422 119.300 -0.093 0.000 2.649 62 C HA 0.180 4.641 4.460 0.000 0.000 0.377 62 C C 1.766 176.685 174.990 -0.119 0.000 1.321 62 C CA -0.800 58.182 59.018 -0.059 0.000 2.368 62 C CB 0.961 28.629 27.740 -0.120 0.000 2.597 62 C HN 0.653 nan 8.230 nan 0.000 0.678 63 D N 1.442 121.830 120.400 -0.020 0.000 2.133 63 D HA -0.046 4.594 4.640 0.000 0.000 0.195 63 D C 2.287 178.487 176.300 -0.166 0.000 0.997 63 D CA 2.252 56.239 54.000 -0.021 0.000 0.840 63 D CB -0.864 39.961 40.800 0.042 0.000 0.947 63 D HN 0.938 nan 8.370 nan 0.000 0.452 64 G N 1.003 109.646 108.800 -0.262 0.000 2.446 64 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 64 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 64 G C 1.584 176.166 174.900 -0.531 0.000 1.168 64 G CA 0.802 45.683 45.100 -0.365 0.000 0.771 64 G HN 0.250 nan 8.290 nan 0.000 0.551 65 L N 0.829 121.583 121.223 -0.782 0.000 2.027 65 L HA 0.067 4.407 4.340 0.000 0.000 0.206 65 L C 2.552 179.213 176.870 -0.349 0.000 1.074 65 L CA 1.244 55.743 54.840 -0.567 0.000 0.745 65 L CB -0.501 41.258 42.059 -0.500 0.000 0.898 65 L HN 0.118 nan 8.230 nan 0.000 0.433 66 I N -0.121 120.241 120.570 -0.347 0.000 2.361 66 I HA -0.271 3.899 4.170 0.000 0.000 0.251 66 I C 2.326 178.312 176.117 -0.219 0.000 1.133 66 I CA 1.408 62.513 61.300 -0.326 0.000 1.413 66 I CB -1.286 36.494 38.000 -0.366 0.000 1.073 66 I HN 0.463 nan 8.210 nan 0.000 0.424 67 D N 0.881 121.163 120.400 -0.197 0.000 2.144 67 D HA -0.185 4.455 4.640 0.000 0.000 0.200 67 D C 1.890 178.121 176.300 -0.116 0.000 0.978 67 D CA 1.089 54.996 54.000 -0.154 0.000 0.833 67 D CB 0.340 41.060 40.800 -0.134 0.000 0.961 67 D HN 0.456 nan 8.370 nan 0.000 0.470 68 E N 0.094 120.221 120.200 -0.122 0.000 2.107 68 E HA -0.140 4.211 4.350 0.000 0.000 0.191 68 E C 2.186 178.574 176.600 -0.353 0.000 0.982 68 E CA 0.109 56.404 56.400 -0.175 0.000 0.809 68 E CB -0.015 29.617 29.700 -0.113 0.000 0.756 68 E HN 0.168 nan 8.360 nan 0.000 0.459 69 L N 2.032 123.084 121.223 -0.286 0.000 2.042 69 L HA -0.198 4.142 4.340 0.000 0.000 0.210 69 L C 1.575 178.346 176.870 -0.166 0.000 1.076 69 L CA 1.764 56.448 54.840 -0.260 0.000 0.749 69 L CB -0.442 41.475 42.059 -0.238 0.000 0.893 69 L HN 0.005 nan 8.230 nan 0.000 0.432 70 N N -0.579 118.059 118.700 -0.104 0.000 2.216 70 N HA -0.156 4.584 4.740 0.000 0.000 0.183 70 N C 1.818 177.296 175.510 -0.053 0.000 1.017 70 N CA 1.304 54.355 53.050 0.002 0.000 0.861 70 N CB -0.253 38.193 38.487 -0.069 0.000 0.986 70 N HN 0.557 nan 8.380 nan 0.000 0.428 71 Q N 0.511 120.257 119.800 -0.090 0.000 2.061 71 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 71 Q C 2.055 178.016 176.000 -0.066 0.000 0.984 71 Q CA 1.768 57.554 55.803 -0.029 0.000 0.846 71 Q CB -0.170 28.634 28.738 0.110 0.000 0.902 71 Q HN 0.401 nan 8.270 nan 0.000 0.421 72 A N 0.645 123.326 122.820 -0.232 0.000 1.898 72 A HA -0.139 4.181 4.320 0.000 0.000 0.216 72 A C 2.061 179.443 177.584 -0.337 0.000 1.181 72 A CA 1.000 52.800 52.037 -0.395 0.000 0.620 72 A CB -0.637 18.013 19.000 -0.584 0.000 0.819 72 A HN 0.289 nan 8.150 nan 0.000 0.442 73 L N -0.448 120.711 121.223 -0.107 0.000 2.079 73 L HA -0.209 4.131 4.340 0.000 0.000 0.210 73 L C 2.810 179.746 176.870 0.110 0.000 1.081 73 L CA 1.815 56.686 54.840 0.053 0.000 0.752 73 L CB -0.529 41.592 42.059 0.105 0.000 0.896 73 L HN 0.438 nan 8.230 nan 0.000 0.433 74 K N 1.153 121.624 120.400 0.118 0.000 2.002 74 K HA -0.139 4.181 4.320 0.000 0.000 0.209 74 K C 1.958 178.599 176.600 0.068 0.000 1.048 74 K CA 1.612 57.971 56.287 0.121 0.000 0.930 74 K CB -0.616 31.920 32.500 0.061 0.000 0.714 74 K HN 0.585 nan 8.250 nan 0.000 0.438 75 I N -2.843 117.725 120.570 -0.004 0.000 2.394 75 I HA -0.056 4.115 4.170 0.000 0.000 0.251 75 I C 2.058 178.244 176.117 0.115 0.000 1.136 75 I CA 1.699 63.004 61.300 0.008 0.000 1.425 75 I CB -0.717 37.258 38.000 -0.040 0.000 1.079 75 I HN 0.060 nan 8.210 nan 0.000 0.425 76 F N 2.097 122.077 119.950 0.049 0.000 2.206 76 F HA -0.073 4.455 4.527 0.000 0.000 0.298 76 F C 2.649 178.464 175.800 0.025 0.000 1.090 76 F CA 1.545 59.564 58.000 0.031 0.000 1.323 76 F CB -1.038 37.972 39.000 0.018 0.000 1.028 76 F HN 0.186 nan 8.300 nan 0.000 0.492 77 E N 0.691 121.021 120.200 0.218 0.000 2.077 77 E HA -0.172 4.179 4.350 0.000 0.000 0.193 77 E C 2.063 178.724 176.600 0.102 0.000 0.989 77 E CA 1.562 58.038 56.400 0.126 0.000 0.800 77 E CB -0.148 29.613 29.700 0.102 0.000 0.746 77 E HN 0.142 nan 8.360 nan 0.000 0.452 78 E N 0.260 120.523 120.200 0.105 0.000 2.482 78 E HA -0.053 4.297 4.350 0.000 0.000 0.196 78 E C -0.173 176.477 176.600 0.083 0.000 1.047 78 E CA 0.674 57.123 56.400 0.081 0.000 0.869 78 E CB -0.229 29.512 29.700 0.069 0.000 0.836 78 E HN 0.314 nan 8.360 nan 0.000 0.520 79 D N 0.305 120.773 120.400 0.113 0.000 2.347 79 D HA 0.093 4.734 4.640 0.000 0.000 0.235 79 D C -1.714 174.627 176.300 0.069 0.000 1.149 79 D CA -2.411 51.652 54.000 0.105 0.000 0.850 79 D CB 1.706 42.604 40.800 0.164 0.000 1.061 79 D HN 0.044 nan 8.370 nan 0.000 0.487 80 P HA -0.031 nan 4.420 nan 0.000 0.229 80 P C 0.882 178.197 177.300 0.025 0.000 1.160 80 P CA 0.370 63.491 63.100 0.034 0.000 0.777 80 P CB 0.354 32.073 31.700 0.032 0.000 0.814 81 A N 0.041 122.877 122.820 0.026 0.000 1.970 81 A HA 0.046 4.367 4.320 0.000 0.000 0.216 81 A C 1.284 178.861 177.584 -0.011 0.000 1.170 81 A CA 0.641 52.685 52.037 0.012 0.000 0.645 81 A CB -0.925 18.085 19.000 0.015 0.000 0.816 81 A HN 0.075 nan 8.150 nan 0.000 0.447 82 V N 0.122 120.026 119.914 -0.018 0.000 2.488 82 V HA 0.416 4.536 4.120 0.000 0.000 0.277 82 V C 1.518 177.580 176.094 -0.053 0.000 1.046 82 V CA 0.560 62.817 62.300 -0.072 0.000 0.986 82 V CB 1.133 32.886 31.823 -0.117 0.000 0.989 82 V HN 0.394 nan 8.190 nan 0.000 0.475 83 G N 3.108 111.866 108.800 -0.070 0.000 2.784 83 G HA2 0.565 4.526 3.960 0.000 0.000 0.208 83 G HA3 0.565 4.526 3.960 0.000 0.000 0.208 83 G C 0.285 175.145 174.900 -0.066 0.000 1.120 83 G CA 0.753 45.820 45.100 -0.055 0.000 0.774 83 G HN 0.989 nan 8.290 nan 0.000 0.528 84 A N -0.451 122.311 122.820 -0.097 0.000 2.606 84 A HA 0.762 5.082 4.320 0.000 0.000 0.293 84 A C -1.715 175.787 177.584 -0.136 0.000 1.082 84 A CA -0.554 51.425 52.037 -0.096 0.000 0.685 84 A CB 1.217 20.162 19.000 -0.091 0.000 1.284 84 A HN 0.113 nan 8.150 nan 0.000 0.408 85 I N 1.094 121.606 120.570 -0.096 0.000 2.498 85 I HA 0.487 4.657 4.170 0.000 0.000 0.290 85 I C -0.984 175.101 176.117 -0.054 0.000 1.032 85 I CA -1.006 60.245 61.300 -0.083 0.000 1.073 85 I CB 2.128 40.138 38.000 0.016 0.000 1.251 85 I HN 0.328 nan 8.210 nan 0.000 0.426 86 V N 6.556 126.441 119.914 -0.048 0.000 2.417 86 V HA 0.426 4.546 4.120 0.000 0.000 0.291 86 V C -0.599 175.519 176.094 0.039 0.000 1.024 86 V CA -0.636 61.650 62.300 -0.023 0.000 0.861 86 V CB 2.058 33.852 31.823 -0.048 0.000 0.985 86 V HN 0.419 nan 8.190 nan 0.000 0.436 87 L N 5.246 126.517 121.223 0.080 0.000 2.349 87 L HA 0.871 5.212 4.340 0.000 0.000 0.278 87 L C -0.295 176.732 176.870 0.262 0.000 0.996 87 L CA 0.682 55.598 54.840 0.128 0.000 0.825 87 L CB 1.887 44.028 42.059 0.137 0.000 1.243 87 L HN 0.759 nan 8.230 nan 0.000 0.412 88 T N 2.263 116.924 114.554 0.178 0.000 2.812 88 T HA 0.872 5.222 4.350 0.000 0.000 0.294 88 T C -0.208 174.490 174.700 -0.003 0.000 1.159 88 T CA 0.053 62.314 62.100 0.268 0.000 1.008 88 T CB 1.410 70.377 68.868 0.164 0.000 1.289 88 T HN 0.823 nan 8.240 nan 0.000 0.514 89 G N -0.013 108.817 108.800 0.050 0.000 3.286 89 G HA2 0.691 4.652 3.960 0.000 0.000 0.166 89 G HA3 0.691 4.652 3.960 0.000 0.000 0.166 89 G C 0.383 175.277 174.900 -0.010 0.000 1.155 89 G CA -0.048 44.994 45.100 -0.097 0.000 0.871 89 G HN 0.977 nan 8.290 nan 0.000 0.637 90 G N -1.099 107.689 108.800 -0.021 0.000 2.543 90 G HA2 0.402 4.362 3.960 0.000 0.000 0.290 90 G HA3 0.402 4.362 3.960 0.000 0.000 0.290 90 G C 0.077 174.972 174.900 -0.008 0.000 1.310 90 G CA 0.023 45.114 45.100 -0.014 0.000 1.025 90 G HN 0.273 nan 8.290 nan 0.000 0.502 91 D N -0.980 119.405 120.400 -0.025 0.000 2.183 91 D HA -0.049 4.591 4.640 0.000 0.000 0.203 91 D C 2.005 178.248 176.300 -0.094 0.000 0.969 91 D CA 0.860 54.834 54.000 -0.043 0.000 0.842 91 D CB 0.212 40.990 40.800 -0.037 0.000 0.957 91 D HN 0.466 nan 8.370 nan 0.000 0.484 92 K N -0.276 120.060 120.400 -0.108 0.000 2.243 92 K HA 0.179 4.499 4.320 0.000 0.000 0.201 92 K C -0.199 176.241 176.600 -0.267 0.000 1.051 92 K CA 0.384 56.553 56.287 -0.196 0.000 0.970 92 K CB 0.459 32.883 32.500 -0.127 0.000 0.755 92 K HN 0.023 nan 8.250 nan 0.000 0.465 93 A N -0.102 122.647 122.820 -0.118 0.000 2.488 93 A HA 0.308 4.629 4.320 0.000 0.000 0.295 93 A C -0.499 177.098 177.584 0.023 0.000 1.045 93 A CA -0.755 51.253 52.037 -0.048 0.000 0.703 93 A CB 0.429 19.447 19.000 0.029 0.000 1.271 93 A HN 0.194 nan 8.150 nan 0.000 0.400 94 F N 2.702 122.591 119.950 -0.102 0.000 2.074 94 F HA 0.486 5.013 4.527 0.000 0.000 0.293 94 F C 0.903 176.669 175.800 -0.055 0.000 1.116 94 F CA 1.564 59.519 58.000 -0.075 0.000 1.212 94 F CB 0.184 39.133 39.000 -0.085 0.000 0.998 94 F HN 1.047 nan 8.300 nan 0.000 0.471 95 A N -1.082 121.751 122.820 0.023 0.000 2.547 95 A HA 0.631 4.952 4.320 0.000 0.000 0.298 95 A C -0.085 177.526 177.584 0.045 0.000 1.062 95 A CA -0.140 51.859 52.037 -0.063 0.000 0.748 95 A CB 0.119 19.008 19.000 -0.185 0.000 1.288 95 A HN 0.549 nan 8.150 nan 0.000 0.396 96 A N 0.957 123.784 122.820 0.012 0.000 2.251 96 A HA 0.601 4.921 4.320 0.000 0.000 0.209 96 A C 1.282 178.928 177.584 0.104 0.000 1.187 96 A CA 1.498 53.532 52.037 -0.004 0.000 0.823 96 A CB -0.497 18.460 19.000 -0.072 0.000 0.846 96 A HN 2.800 nan 8.150 nan 0.000 0.486 97 G N -2.195 106.681 108.800 0.126 0.000 2.357 97 G HA2 0.515 4.475 3.960 0.000 0.000 0.289 97 G HA3 0.515 4.475 3.960 0.000 0.000 0.289 97 G C -0.326 174.703 174.900 0.214 0.000 1.302 97 G CA -0.298 44.917 45.100 0.192 0.000 0.936 97 G HN 1.209 nan 8.290 nan 0.000 0.513 98 A N -0.289 122.714 122.820 0.305 0.000 2.371 98 A HA 0.554 4.875 4.320 0.000 0.000 0.257 98 A C 0.383 178.104 177.584 0.229 0.000 1.089 98 A CA 0.381 52.643 52.037 0.376 0.000 0.794 98 A CB 0.472 19.690 19.000 0.364 0.000 1.029 98 A HN 0.783 nan 8.150 nan 0.000 0.488 99 D N 1.830 122.358 120.400 0.212 0.000 2.363 99 D HA 0.075 4.716 4.640 0.000 0.000 0.263 99 D C 0.941 177.323 176.300 0.136 0.000 1.258 99 D CA 0.167 54.250 54.000 0.138 0.000 0.907 99 D CB 0.323 41.187 40.800 0.106 0.000 1.107 99 D HN 0.432 nan 8.370 nan 0.000 0.495 100 I N 3.859 124.491 120.570 0.103 0.000 2.394 100 I HA -0.247 3.924 4.170 0.000 0.000 0.251 100 I C 2.297 178.448 176.117 0.057 0.000 1.136 100 I CA 0.792 62.141 61.300 0.082 0.000 1.425 100 I CB 0.071 38.112 38.000 0.067 0.000 1.079 100 I HN 0.317 nan 8.210 nan 0.000 0.425 101 K N 0.735 121.166 120.400 0.051 0.000 2.057 101 K HA -0.177 4.144 4.320 0.000 0.000 0.207 101 K C 1.945 178.561 176.600 0.027 0.000 1.049 101 K CA 1.347 57.655 56.287 0.035 0.000 0.931 101 K CB -0.153 32.368 32.500 0.034 0.000 0.714 101 K HN 0.349 nan 8.250 nan 0.000 0.440 102 E N 0.475 120.701 120.200 0.042 0.000 2.153 102 E HA -0.128 4.222 4.350 0.000 0.000 0.194 102 E C 1.928 178.511 176.600 -0.028 0.000 0.988 102 E CA 1.026 57.441 56.400 0.026 0.000 0.811 102 E CB -0.019 29.724 29.700 0.072 0.000 0.746 102 E HN 0.331 nan 8.360 nan 0.000 0.466 103 M N 0.425 120.023 119.600 -0.004 0.000 2.419 103 M HA -0.108 4.372 4.480 0.000 0.000 0.264 103 M C 2.358 178.619 176.300 -0.066 0.000 1.082 103 M CA 0.778 56.035 55.300 -0.073 0.000 1.119 103 M CB -0.058 32.564 32.600 0.037 0.000 1.398 103 M HN 0.105 nan 8.290 nan 0.000 0.453 104 Q N 1.282 121.067 119.800 -0.026 0.000 2.061 104 Q HA -0.183 4.158 4.340 0.000 0.000 0.204 104 Q C 0.872 176.855 176.000 -0.027 0.000 0.984 104 Q CA 1.421 57.215 55.803 -0.015 0.000 0.846 104 Q CB 0.113 28.850 28.738 -0.001 0.000 0.902 104 Q HN 0.491 nan 8.270 nan 0.000 0.421 105 N N 0.153 118.830 118.700 -0.039 0.000 2.268 105 N HA 0.148 4.889 4.740 0.000 0.000 0.204 105 N C -0.417 175.060 175.510 -0.055 0.000 1.124 105 N CA 0.098 53.126 53.050 -0.036 0.000 0.838 105 N CB 0.341 38.812 38.487 -0.027 0.000 0.994 105 N HN 0.222 nan 8.380 nan 0.000 0.489 106 L N 1.266 122.434 121.223 -0.091 0.000 2.426 106 L HA 0.097 4.438 4.340 0.000 0.000 0.271 106 L C 1.204 178.039 176.870 -0.058 0.000 1.169 106 L CA -0.150 54.617 54.840 -0.120 0.000 0.836 106 L CB 0.612 42.526 42.059 -0.243 0.000 1.112 106 L HN 0.094 nan 8.230 nan 0.000 0.465 107 S N 1.844 117.523 115.700 -0.036 0.000 2.730 107 S HA 0.232 4.702 4.470 0.000 0.000 0.284 107 S C 0.725 175.363 174.600 0.063 0.000 1.153 107 S CA -0.617 57.600 58.200 0.027 0.000 0.995 107 S CB 0.920 64.141 63.200 0.034 0.000 1.058 107 S HN 0.533 nan 8.310 nan 0.000 0.552 108 F N 1.635 121.581 119.950 -0.007 0.000 2.134 108 F HA -0.040 4.487 4.527 0.000 0.000 0.299 108 F C 2.347 178.174 175.800 0.045 0.000 1.097 108 F CA 1.870 59.881 58.000 0.017 0.000 1.264 108 F CB -0.869 38.132 39.000 0.002 0.000 1.001 108 F HN 0.634 nan 8.300 nan 0.000 0.479 109 Q N 0.483 120.195 119.800 -0.147 0.000 2.119 109 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 109 Q C 1.904 177.821 176.000 -0.138 0.000 0.972 109 Q CA 1.720 57.398 55.803 -0.208 0.000 0.847 109 Q CB -0.445 28.265 28.738 -0.047 0.000 0.903 109 Q HN 0.405 nan 8.270 nan 0.000 0.433 110 D N -0.272 120.073 120.400 -0.091 0.000 2.078 110 D HA -0.157 4.484 4.640 0.000 0.000 0.193 110 D C 1.899 178.144 176.300 -0.092 0.000 0.990 110 D CA 1.133 55.083 54.000 -0.083 0.000 0.827 110 D CB -0.584 40.160 40.800 -0.093 0.000 0.975 110 D HN 0.246 nan 8.370 nan 0.000 0.451 111 C N 0.414 119.651 119.300 -0.105 0.000 2.367 111 C HA -0.228 4.232 4.460 0.000 0.000 0.276 111 C C 2.608 177.576 174.990 -0.037 0.000 1.195 111 C CA 0.591 59.586 59.018 -0.038 0.000 1.756 111 C CB -1.265 26.483 27.740 0.013 0.000 2.046 111 C HN 0.385 nan 8.230 nan 0.000 0.453 112 Y N 1.503 121.642 120.300 -0.269 0.000 2.181 112 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 112 Y C 2.632 178.436 175.900 -0.160 0.000 1.146 112 Y CA 2.147 60.086 58.100 -0.269 0.000 1.164 112 Y CB -0.243 37.907 38.460 -0.517 0.000 0.982 112 Y HN 0.290 nan 8.280 nan 0.000 0.515 113 S N -1.579 114.097 115.700 -0.040 0.000 2.425 113 S HA -0.121 4.350 4.470 0.000 0.000 0.225 113 S C 1.951 176.508 174.600 -0.072 0.000 1.024 113 S CA 0.986 59.163 58.200 -0.039 0.000 0.951 113 S CB -0.307 62.898 63.200 0.008 0.000 0.796 113 S HN 0.419 nan 8.310 nan 0.000 0.498 114 S N 0.923 116.594 115.700 -0.048 0.000 2.607 114 S HA 0.043 4.514 4.470 0.000 0.000 0.224 114 S C 0.163 174.749 174.600 -0.022 0.000 0.969 114 S CA 0.110 58.305 58.200 -0.009 0.000 0.927 114 S CB -0.564 62.655 63.200 0.032 0.000 0.772 114 S HN 0.440 nan 8.310 nan 0.000 0.533 115 K N 0.679 121.016 120.400 -0.106 0.000 3.156 115 K HA -0.209 4.112 4.320 0.000 0.000 0.266 115 K C -0.234 176.328 176.600 -0.063 0.000 0.966 115 K CA 0.353 56.547 56.287 -0.155 0.000 0.719 115 K CB -2.365 30.019 32.500 -0.195 0.000 1.333 115 K HN 0.454 nan 8.250 nan 0.000 0.468 116 F N 1.188 121.050 119.950 -0.146 0.000 2.629 116 F HA -0.047 4.481 4.527 0.000 0.000 0.369 116 F C 1.573 177.265 175.800 -0.179 0.000 1.125 116 F CA 1.138 59.069 58.000 -0.114 0.000 1.330 116 F CB 0.248 39.191 39.000 -0.095 0.000 1.071 116 F HN 0.322 nan 8.300 nan 0.000 0.595 117 L N 1.638 122.326 121.223 -0.893 0.000 5.174 117 L HA -0.397 3.943 4.340 0.000 0.000 0.420 117 L C 1.800 178.400 176.870 -0.451 0.000 0.973 117 L CA 1.279 55.510 54.840 -1.016 0.000 1.381 117 L CB -1.349 39.949 42.059 -1.269 0.000 1.819 117 L HN 0.670 nan 8.230 nan 0.000 0.645 118 K N 0.660 120.894 120.400 -0.277 0.000 2.147 118 K HA -0.125 4.196 4.320 0.000 0.000 0.205 118 K C 1.601 178.143 176.600 -0.096 0.000 1.049 118 K CA 2.269 58.434 56.287 -0.204 0.000 0.936 118 K CB -0.171 32.169 32.500 -0.268 0.000 0.722 118 K HN 0.590 nan 8.250 nan 0.000 0.446 119 H N -2.037 117.084 119.070 0.084 0.000 2.491 119 H HA -0.071 4.485 4.556 0.000 0.000 0.290 119 H C 0.931 176.397 175.328 0.231 0.000 1.050 119 H CA 1.369 57.499 56.048 0.137 0.000 1.309 119 H CB -0.023 29.808 29.762 0.116 0.000 1.392 119 H HN 0.263 nan 8.280 nan 0.000 0.554 120 W N 1.132 122.448 121.300 0.028 0.000 2.392 120 W HA -0.117 4.543 4.660 0.000 0.000 0.279 120 W C 1.492 178.022 176.519 0.017 0.000 1.225 120 W CA 0.556 57.901 57.345 0.001 0.000 1.233 120 W CB -0.298 29.127 29.460 -0.059 0.000 1.122 120 W HN 0.232 nan 8.180 nan 0.000 0.561 121 D N -1.867 118.673 120.400 0.234 0.000 2.348 121 D HA -0.156 4.484 4.640 0.000 0.000 0.216 121 D C 1.885 178.260 176.300 0.124 0.000 0.970 121 D CA 0.868 54.948 54.000 0.133 0.000 0.889 121 D CB -0.454 40.384 40.800 0.064 0.000 0.912 121 D HN 0.386 nan 8.370 nan 0.000 0.524 122 H N 0.722 119.834 119.070 0.070 0.000 2.426 122 H HA -0.155 4.401 4.556 0.000 0.000 0.298 122 H C 2.109 177.458 175.328 0.035 0.000 1.107 122 H CA 0.665 56.741 56.048 0.048 0.000 1.298 122 H CB 0.106 29.898 29.762 0.050 0.000 1.377 122 H HN 0.099 nan 8.280 nan 0.000 0.519 123 L N 1.644 122.819 121.223 -0.081 0.000 2.131 123 L HA -0.136 4.204 4.340 0.000 0.000 0.210 123 L C 2.609 179.422 176.870 -0.095 0.000 1.092 123 L CA 2.252 57.023 54.840 -0.116 0.000 0.759 123 L CB -0.924 41.123 42.059 -0.021 0.000 0.903 123 L HN 0.440 nan 8.230 nan 0.000 0.435 124 T N -4.218 110.309 114.554 -0.046 0.000 3.118 124 T HA -0.091 4.259 4.350 0.000 0.000 0.260 124 T C 1.505 176.179 174.700 -0.043 0.000 1.139 124 T CA 0.935 63.018 62.100 -0.028 0.000 1.085 124 T CB -0.223 68.645 68.868 -0.000 0.000 0.934 124 T HN 0.493 nan 8.240 nan 0.000 0.518 125 Q N 0.898 120.642 119.800 -0.093 0.000 2.219 125 Q HA 0.305 4.646 4.340 0.000 0.000 0.209 125 Q C 0.361 176.299 176.000 -0.103 0.000 0.854 125 Q CA -0.350 55.410 55.803 -0.073 0.000 0.960 125 Q CB 1.194 29.917 28.738 -0.025 0.000 1.116 125 Q HN 0.649 nan 8.270 nan 0.000 0.500 126 V N -1.668 118.159 119.914 -0.145 0.000 2.488 126 V HA 0.145 4.265 4.120 0.000 0.000 0.277 126 V C 0.965 177.034 176.094 -0.043 0.000 1.046 126 V CA -0.440 61.798 62.300 -0.105 0.000 0.986 126 V CB 1.598 33.349 31.823 -0.120 0.000 0.989 126 V HN -0.099 nan 8.190 nan 0.000 0.475 127 K N 3.151 123.540 120.400 -0.019 0.000 2.057 127 K HA -0.021 4.300 4.320 0.000 0.000 0.207 127 K C 0.961 177.555 176.600 -0.011 0.000 1.049 127 K CA 1.577 57.859 56.287 -0.008 0.000 0.931 127 K CB -0.561 31.940 32.500 0.002 0.000 0.714 127 K HN 0.904 nan 8.250 nan 0.000 0.440 128 K N 1.059 121.453 120.400 -0.009 0.000 2.202 128 K HA 0.182 4.502 4.320 0.000 0.000 0.264 128 K C -2.663 173.925 176.600 -0.019 0.000 1.010 128 K CA -1.981 54.297 56.287 -0.015 0.000 0.940 128 K CB 0.385 32.880 32.500 -0.008 0.000 0.983 128 K HN 0.014 nan 8.250 nan 0.000 0.475 129 P HA 0.049 nan 4.420 nan 0.000 0.271 129 P C -1.061 176.220 177.300 -0.032 0.000 1.216 129 P CA -0.283 62.800 63.100 -0.029 0.000 0.771 129 P CB 0.697 32.375 31.700 -0.038 0.000 0.864 130 V N 5.001 124.901 119.914 -0.024 0.000 2.448 130 V HA 0.406 4.526 4.120 0.000 0.000 0.295 130 V C 0.221 176.299 176.094 -0.027 0.000 1.025 130 V CA -0.504 61.785 62.300 -0.018 0.000 0.859 130 V CB 1.571 33.395 31.823 0.002 0.000 0.988 130 V HN 0.400 nan 8.190 nan 0.000 0.431 131 I N 3.881 124.422 120.570 -0.049 0.000 2.339 131 I HA 0.614 4.785 4.170 0.000 0.000 0.290 131 I C 0.592 176.691 176.117 -0.030 0.000 0.994 131 I CA -0.548 60.702 61.300 -0.085 0.000 1.191 131 I CB 1.795 39.672 38.000 -0.205 0.000 1.343 131 I HN 0.700 nan 8.210 nan 0.000 0.458 132 A N 5.334 128.151 122.820 -0.005 0.000 2.363 132 A HA 0.699 5.020 4.320 0.000 0.000 0.270 132 A C 0.167 177.737 177.584 -0.023 0.000 1.121 132 A CA -0.336 51.709 52.037 0.013 0.000 0.800 132 A CB 0.505 19.458 19.000 -0.078 0.000 1.052 132 A HN 0.837 nan 8.150 nan 0.000 0.493 133 A N 3.071 125.911 122.820 0.033 0.000 2.399 133 A HA 0.553 4.873 4.320 0.000 0.000 0.327 133 A C -0.534 177.053 177.584 0.005 0.000 1.367 133 A CA -0.381 51.686 52.037 0.051 0.000 0.842 133 A CB 0.260 19.311 19.000 0.085 0.000 1.142 133 A HN 0.872 nan 8.150 nan 0.000 0.495 134 V N 4.124 123.955 119.914 -0.137 0.000 2.353 134 V HA 0.208 4.329 4.120 0.000 0.000 0.264 134 V C -0.100 175.946 176.094 -0.080 0.000 1.049 134 V CA -0.628 61.510 62.300 -0.270 0.000 0.896 134 V CB 0.421 31.995 31.823 -0.414 0.000 1.025 134 V HN 0.789 nan 8.190 nan 0.000 0.475 135 N N 3.396 122.092 118.700 -0.006 0.000 2.443 135 N HA 0.654 5.394 4.740 0.000 0.000 0.295 135 N C 0.592 176.047 175.510 -0.092 0.000 1.076 135 N CA 0.990 54.017 53.050 -0.037 0.000 0.919 135 N CB 2.073 40.555 38.487 -0.009 0.000 1.176 135 N HN 0.902 nan 8.380 nan 0.000 0.487 136 G N 1.125 109.821 108.800 -0.173 0.000 2.539 136 G HA2 -0.298 3.663 3.960 0.000 0.000 0.256 136 G HA3 -0.298 3.663 3.960 0.000 0.000 0.256 136 G C -0.887 173.818 174.900 -0.325 0.000 1.233 136 G CA -0.217 44.691 45.100 -0.320 0.000 0.936 136 G HN 0.488 nan 8.290 nan 0.000 0.571 137 Y N 0.971 121.111 120.300 -0.266 0.000 2.442 137 Y HA 0.456 5.007 4.550 0.000 0.000 0.330 137 Y C 1.088 176.815 175.900 -0.289 0.000 1.129 137 Y CA 0.064 57.871 58.100 -0.488 0.000 1.365 137 Y CB 0.990 38.925 38.460 -0.875 0.000 1.233 137 Y HN 1.118 nan 8.280 nan 0.000 0.529 138 A N 5.248 128.043 122.820 -0.041 0.000 2.842 138 A HA 0.620 4.941 4.320 0.000 0.000 0.339 138 A C -1.440 176.402 177.584 0.431 0.000 1.177 138 A CA -0.447 51.654 52.037 0.107 0.000 0.797 138 A CB -0.392 18.483 19.000 -0.208 0.000 1.094 138 A HN 0.429 nan 8.150 nan 0.000 0.474 139 F N 0.995 121.004 119.950 0.099 0.000 2.469 139 F HA 0.677 5.204 4.527 0.000 0.000 0.332 139 F C 1.257 177.121 175.800 0.106 0.000 1.103 139 F CA -0.179 57.869 58.000 0.080 0.000 0.979 139 F CB 1.415 40.423 39.000 0.013 0.000 1.137 139 F HN 0.910 nan 8.300 nan 0.000 0.463 140 G N 2.440 111.392 108.800 0.254 0.000 2.634 140 G HA2 -0.340 3.620 3.960 0.000 0.000 0.318 140 G HA3 -0.340 3.620 3.960 0.000 0.000 0.318 140 G C 1.367 176.407 174.900 0.233 0.000 1.207 140 G CA 0.505 45.718 45.100 0.189 0.000 0.987 140 G HN 1.198 nan 8.290 nan 0.000 0.547 141 G N 0.509 109.478 108.800 0.281 0.000 2.450 141 G HA2 0.175 4.135 3.960 0.000 0.000 0.220 141 G HA3 0.175 4.135 3.960 0.000 0.000 0.220 141 G C 1.856 176.983 174.900 0.379 0.000 1.130 141 G CA 2.066 47.440 45.100 0.458 0.000 0.760 141 G HN 1.753 nan 8.290 nan 0.000 0.557 142 G N -0.182 108.789 108.800 0.284 0.000 2.408 142 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 142 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 142 G C 1.945 177.065 174.900 0.366 0.000 1.150 142 G CA 1.285 46.557 45.100 0.286 0.000 0.776 142 G HN 0.497 nan 8.290 nan 0.000 0.542 143 C N 0.592 120.084 119.300 0.321 0.000 2.446 143 C HA 0.037 4.498 4.460 0.000 0.000 0.277 143 C C 2.772 177.915 174.990 0.256 0.000 1.275 143 C CA 1.498 60.703 59.018 0.311 0.000 1.727 143 C CB -0.873 27.051 27.740 0.306 0.000 2.010 143 C HN 0.607 nan 8.230 nan 0.000 0.486 144 E N 0.063 120.409 120.200 0.243 0.000 2.077 144 E HA -0.223 4.127 4.350 0.000 0.000 0.193 144 E C 1.961 178.695 176.600 0.223 0.000 0.989 144 E CA 1.273 57.800 56.400 0.210 0.000 0.800 144 E CB -0.353 29.484 29.700 0.228 0.000 0.746 144 E HN 0.570 nan 8.360 nan 0.000 0.452 145 L N 1.177 122.561 121.223 0.267 0.000 2.017 145 L HA -0.134 4.206 4.340 0.000 0.000 0.208 145 L C 2.241 179.248 176.870 0.229 0.000 1.073 145 L CA 2.011 56.978 54.840 0.213 0.000 0.745 145 L CB -0.754 41.385 42.059 0.133 0.000 0.894 145 L HN 0.039 nan 8.230 nan 0.000 0.432 146 A N -0.710 122.281 122.820 0.285 0.000 1.883 146 A HA -0.275 4.045 4.320 0.000 0.000 0.217 146 A C 2.311 179.951 177.584 0.095 0.000 1.186 146 A CA 2.335 54.458 52.037 0.143 0.000 0.624 146 A CB -0.632 18.382 19.000 0.023 0.000 0.822 146 A HN 0.532 nan 8.150 nan 0.000 0.444 147 M N -1.430 118.230 119.600 0.099 0.000 2.279 147 M HA -0.095 4.385 4.480 0.000 0.000 0.264 147 M C 2.249 178.559 176.300 0.016 0.000 1.062 147 M CA 1.317 56.640 55.300 0.038 0.000 1.099 147 M CB -0.337 32.279 32.600 0.027 0.000 1.394 147 M HN 0.437 nan 8.290 nan 0.000 0.426 148 M N -0.727 118.902 119.600 0.049 0.000 2.296 148 M HA -0.105 4.375 4.480 0.000 0.000 0.265 148 M C 0.892 177.207 176.300 0.025 0.000 1.064 148 M CA 0.351 55.671 55.300 0.033 0.000 1.109 148 M CB -0.316 32.321 32.600 0.063 0.000 1.396 148 M HN 0.289 nan 8.290 nan 0.000 0.430 149 C N 1.097 120.421 119.300 0.040 0.000 2.705 149 C HA -0.017 4.443 4.460 0.000 0.000 0.365 149 C C 1.769 176.769 174.990 0.016 0.000 1.353 149 C CA -0.871 58.164 59.018 0.029 0.000 2.339 149 C CB 0.248 28.013 27.740 0.041 0.000 2.576 149 C HN 0.509 nan 8.230 nan 0.000 0.716 150 D N 0.164 120.571 120.400 0.011 0.000 2.110 150 D HA 0.100 4.740 4.640 0.000 0.000 0.202 150 D C 0.342 176.657 176.300 0.024 0.000 0.975 150 D CA 1.401 55.412 54.000 0.019 0.000 0.839 150 D CB 0.126 40.933 40.800 0.012 0.000 0.996 150 D HN 0.481 nan 8.370 nan 0.000 0.464 151 I N 1.192 121.769 120.570 0.011 0.000 2.474 151 I HA 0.295 4.465 4.170 0.000 0.000 0.294 151 I C -0.298 175.844 176.117 0.042 0.000 1.005 151 I CA -0.625 60.696 61.300 0.034 0.000 1.113 151 I CB 2.661 40.665 38.000 0.007 0.000 1.289 151 I HN -0.268 nan 8.210 nan 0.000 0.436 152 I N 5.503 126.131 120.570 0.097 0.000 2.378 152 I HA 0.328 4.499 4.170 0.000 0.000 0.291 152 I C -1.215 175.073 176.117 0.285 0.000 0.992 152 I CA -0.725 60.642 61.300 0.112 0.000 1.154 152 I CB 1.441 39.471 38.000 0.050 0.000 1.315 152 I HN 0.359 nan 8.210 nan 0.000 0.448 153 Y N 4.162 124.455 120.300 -0.013 0.000 2.352 153 Y HA 0.676 5.226 4.550 0.000 0.000 0.339 153 Y C 0.258 176.169 175.900 0.017 0.000 0.992 153 Y CA -1.302 56.798 58.100 0.001 0.000 1.100 153 Y CB 2.096 40.556 38.460 -0.000 0.000 1.192 153 Y HN 0.554 nan 8.280 nan 0.000 0.458 154 A N 2.082 124.976 122.820 0.122 0.000 2.342 154 A HA 0.757 5.078 4.320 0.000 0.000 0.323 154 A C 0.211 177.834 177.584 0.066 0.000 1.125 154 A CA -0.326 51.789 52.037 0.130 0.000 0.785 154 A CB 0.655 19.788 19.000 0.221 0.000 1.221 154 A HN 0.868 nan 8.150 nan 0.000 0.463 155 G N -0.321 108.507 108.800 0.047 0.000 2.539 155 G HA2 0.456 4.417 3.960 0.000 0.000 0.258 155 G HA3 0.456 4.417 3.960 0.000 0.000 0.258 155 G C 0.828 175.741 174.900 0.022 0.000 1.202 155 G CA 0.483 45.595 45.100 0.021 0.000 0.851 155 G HN 1.141 nan 8.290 nan 0.000 0.556 156 E N 0.211 120.417 120.200 0.009 0.000 2.267 156 E HA -0.121 4.230 4.350 0.000 0.000 0.197 156 E C 1.793 178.402 176.600 0.015 0.000 0.998 156 E CA 1.509 57.916 56.400 0.012 0.000 0.830 156 E CB -0.304 29.397 29.700 0.002 0.000 0.751 156 E HN 0.588 nan 8.360 nan 0.000 0.491 157 K N -0.728 119.670 120.400 -0.004 0.000 2.414 157 K HA 0.495 4.815 4.320 0.000 0.000 0.204 157 K C 0.465 177.040 176.600 -0.041 0.000 1.026 157 K CA 0.234 56.510 56.287 -0.019 0.000 1.108 157 K CB 1.062 33.534 32.500 -0.047 0.000 0.855 157 K HN 0.360 nan 8.250 nan 0.000 0.517 158 A N 1.667 124.473 122.820 -0.022 0.000 2.445 158 A HA 0.108 4.428 4.320 0.000 0.000 0.242 158 A C -0.266 177.315 177.584 -0.005 0.000 1.075 158 A CA 0.358 52.346 52.037 -0.082 0.000 0.777 158 A CB 0.304 19.259 19.000 -0.075 0.000 1.013 158 A HN 0.263 nan 8.150 nan 0.000 0.493 159 Q N 0.183 119.942 119.800 -0.069 0.000 2.323 159 Q HA 0.554 4.894 4.340 0.000 0.000 0.271 159 Q C -1.831 174.255 176.000 0.144 0.000 1.048 159 Q CA -0.196 55.720 55.803 0.189 0.000 0.792 159 Q CB 2.216 31.185 28.738 0.385 0.000 1.280 159 Q HN 0.659 nan 8.270 nan 0.000 0.441 160 F N 1.022 121.135 119.950 0.271 0.000 2.480 160 F HA 0.855 5.383 4.527 0.001 0.000 0.329 160 F C 0.220 176.057 175.800 0.062 0.000 1.091 160 F CA -0.586 57.545 58.000 0.219 0.000 0.972 160 F CB 1.979 41.039 39.000 0.101 0.000 1.150 160 F HN 0.583 nan 8.300 nan 0.000 0.467 161 A N 1.896 124.791 122.820 0.125 0.000 2.601 161 A HA 0.726 5.046 4.320 0.000 0.000 0.291 161 A C -1.667 175.864 177.584 -0.088 0.000 1.075 161 A CA -0.813 51.102 52.037 -0.204 0.000 0.671 161 A CB 1.860 20.318 19.000 -0.904 0.000 1.277 161 A HN 0.538 nan 8.150 nan 0.000 0.417 162 Q N 1.095 120.836 119.800 -0.099 0.000 3.064 162 Q HA 0.274 4.614 4.340 0.000 0.000 0.258 162 Q C -2.414 173.545 176.000 -0.068 0.000 0.972 162 Q CA -1.368 54.415 55.803 -0.033 0.000 0.761 162 Q CB 1.926 30.666 28.738 0.003 0.000 1.281 162 Q HN 0.590 nan 8.270 nan 0.000 0.455 163 P HA 0.070 nan 4.420 nan 0.000 0.257 163 P C 0.419 177.706 177.300 -0.022 0.000 1.325 163 P CA 0.148 63.197 63.100 -0.085 0.000 0.850 163 P CB 0.642 32.266 31.700 -0.127 0.000 1.324 164 E N 0.288 120.488 120.200 0.001 0.000 2.147 164 E HA -0.197 4.153 4.350 0.000 0.000 0.199 164 E C 1.711 178.316 176.600 0.009 0.000 1.005 164 E CA 1.031 57.441 56.400 0.017 0.000 0.810 164 E CB -0.921 28.791 29.700 0.020 0.000 0.736 164 E HN 0.204 nan 8.360 nan 0.000 0.460 165 I N 0.200 120.768 120.570 -0.003 0.000 2.361 165 I HA -0.208 3.962 4.170 0.000 0.000 0.251 165 I C 1.583 177.698 176.117 -0.003 0.000 1.133 165 I CA 1.183 62.481 61.300 -0.004 0.000 1.413 165 I CB 0.046 38.040 38.000 -0.010 0.000 1.073 165 I HN 0.105 nan 8.210 nan 0.000 0.424 166 L N 0.394 121.613 121.223 -0.007 0.000 2.275 166 L HA -0.077 4.263 4.340 0.000 0.000 0.215 166 L C 1.958 178.831 176.870 0.006 0.000 1.119 166 L CA 0.996 55.834 54.840 -0.004 0.000 0.790 166 L CB -0.601 41.451 42.059 -0.011 0.000 0.919 166 L HN 0.371 nan 8.230 nan 0.000 0.443 167 I N -3.884 116.693 120.570 0.013 0.000 3.904 167 I HA 0.427 4.597 4.170 0.000 0.000 0.333 167 I C 1.090 177.218 176.117 0.018 0.000 1.361 167 I CA 0.272 61.584 61.300 0.019 0.000 1.116 167 I CB -0.004 38.014 38.000 0.030 0.000 1.028 167 I HN 0.135 nan 8.210 nan 0.000 0.398 168 G N 1.375 110.183 108.800 0.013 0.000 2.147 168 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 168 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 168 G C 0.097 175.007 174.900 0.017 0.000 1.005 168 G CA 0.514 45.621 45.100 0.012 0.000 0.713 168 G HN 0.599 nan 8.290 nan 0.000 0.515 169 T N -0.678 113.888 114.554 0.021 0.000 2.742 169 T HA 0.777 5.127 4.350 0.000 0.000 0.282 169 T C 0.185 174.896 174.700 0.017 0.000 1.025 169 T CA -0.124 61.991 62.100 0.025 0.000 1.020 169 T CB 1.346 70.238 68.868 0.039 0.000 1.317 169 T HN 1.131 nan 8.240 nan 0.000 0.538 170 I N -0.382 120.197 120.570 0.016 0.000 2.910 170 I HA 0.752 4.922 4.170 0.000 0.000 0.310 170 I C -2.783 173.334 176.117 0.001 0.000 1.043 170 I CA -3.181 58.123 61.300 0.007 0.000 1.053 170 I CB 1.863 39.866 38.000 0.005 0.000 1.242 170 I HN 0.336 nan 8.210 nan 0.000 0.452 171 P HA 0.157 nan 4.420 nan 0.000 0.264 171 P C 0.346 177.621 177.300 -0.042 0.000 1.193 171 P CA 0.104 63.197 63.100 -0.013 0.000 0.763 171 P CB 0.747 32.447 31.700 0.001 0.000 0.810 172 G N 1.993 110.736 108.800 -0.094 0.000 3.324 172 G HA2 0.335 4.295 3.960 0.000 0.000 0.251 172 G HA3 0.335 4.295 3.960 0.000 0.000 0.251 172 G C 0.595 175.368 174.900 -0.211 0.000 1.072 172 G CA 0.167 45.182 45.100 -0.143 0.000 0.787 172 G HN 0.577 nan 8.290 nan 0.000 0.537 173 A N -0.405 122.311 122.820 -0.174 0.000 2.610 173 A HA 0.592 4.912 4.320 0.000 0.000 0.290 173 A C 1.271 178.841 177.584 -0.025 0.000 1.001 173 A CA 0.638 52.591 52.037 -0.141 0.000 1.004 173 A CB -0.207 18.679 19.000 -0.189 0.000 1.220 173 A HN 1.393 nan 8.150 nan 0.000 0.507 174 G N -1.455 107.326 108.800 -0.032 0.000 2.138 174 G HA2 -0.089 3.871 3.960 0.000 0.000 0.193 174 G HA3 -0.089 3.871 3.960 0.000 0.000 0.193 174 G C 1.128 176.022 174.900 -0.009 0.000 0.998 174 G CA 0.332 45.419 45.100 -0.022 0.000 0.668 174 G HN 1.329 nan 8.290 nan 0.000 0.516 175 G N 0.081 108.884 108.800 0.005 0.000 2.471 175 G HA2 0.155 4.115 3.960 0.000 0.000 0.219 175 G HA3 0.155 4.115 3.960 0.000 0.000 0.219 175 G C 1.684 176.585 174.900 0.001 0.000 1.125 175 G CA 2.274 47.385 45.100 0.019 0.000 0.775 175 G HN 1.443 nan 8.290 nan 0.000 0.548 176 T N -3.553 110.994 114.554 -0.010 0.000 3.037 176 T HA 0.169 4.520 4.350 0.000 0.000 0.251 176 T C 2.013 176.701 174.700 -0.020 0.000 1.079 176 T CA 0.413 62.505 62.100 -0.013 0.000 1.067 176 T CB 0.284 69.146 68.868 -0.010 0.000 0.948 176 T HN 0.093 nan 8.240 nan 0.000 0.496 177 Q N 1.356 121.138 119.800 -0.031 0.000 2.274 177 Q HA 0.316 4.656 4.340 0.000 0.000 0.198 177 Q C 2.492 178.446 176.000 -0.078 0.000 0.955 177 Q CA 0.837 56.613 55.803 -0.045 0.000 0.859 177 Q CB -0.137 28.572 28.738 -0.049 0.000 0.956 177 Q HN 0.481 nan 8.270 nan 0.000 0.516 178 R N 0.264 120.706 120.500 -0.097 0.000 2.119 178 R HA -0.010 4.330 4.340 0.000 0.000 0.222 178 R C 2.274 178.510 176.300 -0.106 0.000 1.088 178 R CA 0.455 56.464 56.100 -0.152 0.000 0.984 178 R CB -0.198 30.018 30.300 -0.139 0.000 0.884 178 R HN 0.073 nan 8.270 nan 0.000 0.447 179 L N 0.696 121.883 121.223 -0.059 0.000 1.988 179 L HA -0.137 4.203 4.340 0.000 0.000 0.207 179 L C 1.925 178.772 176.870 -0.038 0.000 1.071 179 L CA 1.991 56.806 54.840 -0.042 0.000 0.744 179 L CB -0.764 41.284 42.059 -0.018 0.000 0.893 179 L HN 0.056 nan 8.230 nan 0.000 0.433 180 T N -0.243 114.294 114.554 -0.029 0.000 2.665 180 T HA -0.264 4.086 4.350 0.000 0.000 0.268 180 T C 1.989 176.686 174.700 -0.006 0.000 1.035 180 T CA 1.981 64.072 62.100 -0.015 0.000 1.151 180 T CB -0.342 68.520 68.868 -0.009 0.000 0.862 180 T HN 0.341 nan 8.240 nan 0.000 0.438 181 R N 0.672 121.165 120.500 -0.013 0.000 2.120 181 R HA 0.053 4.394 4.340 0.000 0.000 0.234 181 R C 2.735 179.060 176.300 0.042 0.000 1.123 181 R CA 1.172 57.289 56.100 0.029 0.000 0.975 181 R CB -0.345 29.953 30.300 -0.003 0.000 0.866 181 R HN 0.406 nan 8.270 nan 0.000 0.446 182 A N -0.002 122.811 122.820 -0.010 0.000 1.855 182 A HA -0.023 4.298 4.320 0.000 0.000 0.213 182 A C 2.062 179.639 177.584 -0.012 0.000 1.195 182 A CA 0.920 52.952 52.037 -0.008 0.000 0.610 182 A CB -0.086 18.884 19.000 -0.051 0.000 0.837 182 A HN 0.136 nan 8.150 nan 0.000 0.444 183 V N -1.210 118.689 119.914 -0.025 0.000 3.644 183 V HA 0.407 4.528 4.120 0.000 0.000 0.267 183 V C 1.080 177.164 176.094 -0.017 0.000 1.277 183 V CA 0.978 63.259 62.300 -0.031 0.000 1.096 183 V CB -0.491 31.305 31.823 -0.046 0.000 0.828 183 V HN 1.230 nan 8.190 nan 0.000 0.446 184 G N 0.473 109.269 108.800 -0.007 0.000 2.730 184 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 184 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 184 G C 0.352 175.249 174.900 -0.004 0.000 1.343 184 G CA 0.244 45.343 45.100 -0.002 0.000 0.826 184 G HN 0.262 nan 8.290 nan 0.000 0.582 185 K N 0.078 120.477 120.400 -0.001 0.000 2.002 185 K HA -0.071 4.250 4.320 0.000 0.000 0.209 185 K C 2.820 179.417 176.600 -0.005 0.000 1.048 185 K CA 2.318 58.604 56.287 -0.002 0.000 0.930 185 K CB -0.458 32.042 32.500 -0.000 0.000 0.714 185 K HN 0.602 nan 8.250 nan 0.000 0.438 186 S N 0.563 116.260 115.700 -0.005 0.000 2.359 186 S HA -0.192 4.278 4.470 0.000 0.000 0.222 186 S C 1.900 176.495 174.600 -0.008 0.000 1.038 186 S CA 1.629 59.825 58.200 -0.006 0.000 1.051 186 S CB -0.473 62.724 63.200 -0.006 0.000 0.944 186 S HN 0.379 nan 8.310 nan 0.000 0.433 187 L N 1.754 122.971 121.223 -0.010 0.000 2.046 187 L HA 0.100 4.440 4.340 0.000 0.000 0.208 187 L C 2.494 179.356 176.870 -0.013 0.000 1.077 187 L CA 2.158 56.990 54.840 -0.012 0.000 0.747 187 L CB -1.411 40.638 42.059 -0.016 0.000 0.896 187 L HN 0.349 nan 8.230 nan 0.000 0.432 188 A N -0.868 121.944 122.820 -0.013 0.000 1.908 188 A HA -0.239 4.081 4.320 0.000 0.000 0.218 188 A C 2.232 179.810 177.584 -0.011 0.000 1.181 188 A CA 2.195 54.224 52.037 -0.013 0.000 0.627 188 A CB -0.524 18.469 19.000 -0.012 0.000 0.818 188 A HN 0.470 nan 8.150 nan 0.000 0.445 189 M N -0.938 118.657 119.600 -0.009 0.000 2.132 189 M HA -0.131 4.350 4.480 0.000 0.000 0.263 189 M C 2.109 178.402 176.300 -0.011 0.000 1.065 189 M CA 1.848 57.143 55.300 -0.009 0.000 1.122 189 M CB -1.211 31.385 32.600 -0.007 0.000 1.365 189 M HN 0.697 nan 8.290 nan 0.000 0.411 190 E N 0.148 120.342 120.200 -0.011 0.000 2.077 190 E HA -0.176 4.174 4.350 0.000 0.000 0.193 190 E C 2.056 178.645 176.600 -0.017 0.000 0.989 190 E CA 1.152 57.545 56.400 -0.012 0.000 0.800 190 E CB 0.065 29.759 29.700 -0.010 0.000 0.746 190 E HN 0.427 nan 8.360 nan 0.000 0.452 191 M N -0.062 119.527 119.600 -0.018 0.000 2.086 191 M HA -0.159 4.321 4.480 0.000 0.000 0.261 191 M C 2.314 178.597 176.300 -0.029 0.000 1.067 191 M CA 1.132 56.417 55.300 -0.026 0.000 1.116 191 M CB 0.004 32.593 32.600 -0.018 0.000 1.348 191 M HN 0.073 nan 8.290 nan 0.000 0.407 192 V N 0.535 120.437 119.914 -0.020 0.000 2.453 192 V HA -0.199 3.921 4.120 0.000 0.000 0.247 192 V C 2.142 178.225 176.094 -0.018 0.000 1.048 192 V CA 1.393 63.682 62.300 -0.017 0.000 1.049 192 V CB -0.595 31.222 31.823 -0.010 0.000 0.672 192 V HN 0.473 nan 8.190 nan 0.000 0.457 193 L N 0.388 121.601 121.223 -0.016 0.000 2.341 193 L HA -0.022 4.318 4.340 0.000 0.000 0.214 193 L C 2.442 179.301 176.870 -0.018 0.000 1.115 193 L CA 1.651 56.483 54.840 -0.015 0.000 0.820 193 L CB -0.677 41.375 42.059 -0.011 0.000 0.944 193 L HN 0.579 nan 8.230 nan 0.000 0.452 194 T N -5.014 109.526 114.554 -0.023 0.000 2.990 194 T HA 0.226 4.577 4.350 0.000 0.000 0.249 194 T C 1.530 176.206 174.700 -0.040 0.000 1.039 194 T CA 0.609 62.693 62.100 -0.026 0.000 1.036 194 T CB 0.809 69.663 68.868 -0.024 0.000 0.994 194 T HN 0.338 nan 8.240 nan 0.000 0.489 195 G N 1.687 110.455 108.800 -0.054 0.000 2.162 195 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 195 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 195 G C -0.313 174.510 174.900 -0.128 0.000 0.976 195 G CA 0.124 45.170 45.100 -0.090 0.000 0.655 195 G HN 0.611 nan 8.290 nan 0.000 0.533 196 D N 0.691 121.039 120.400 -0.087 0.000 2.400 196 D HA 0.402 5.042 4.640 0.000 0.000 0.238 196 D C 1.339 177.576 176.300 -0.105 0.000 1.157 196 D CA 0.165 54.117 54.000 -0.080 0.000 0.889 196 D CB 0.432 41.210 40.800 -0.037 0.000 1.199 196 D HN 0.664 nan 8.370 nan 0.000 0.436 197 R N 1.088 121.538 120.500 -0.083 0.000 2.643 197 R HA 0.707 5.047 4.340 0.000 0.000 0.272 197 R C 0.053 176.383 176.300 0.049 0.000 0.995 197 R CA -0.864 55.208 56.100 -0.046 0.000 1.032 197 R CB 0.922 31.216 30.300 -0.011 0.000 1.126 197 R HN 0.488 nan 8.270 nan 0.000 0.505 198 I N -2.092 118.548 120.570 0.117 0.000 2.689 198 I HA 0.427 4.598 4.170 0.000 0.000 0.299 198 I C 0.139 176.377 176.117 0.201 0.000 1.059 198 I CA -1.071 60.303 61.300 0.124 0.000 1.055 198 I CB 2.348 40.398 38.000 0.083 0.000 1.243 198 I HN 0.772 nan 8.210 nan 0.000 0.425 199 S N 3.831 119.620 115.700 0.148 0.000 2.608 199 S HA 0.463 4.933 4.470 0.000 0.000 0.261 199 S C 1.345 176.064 174.600 0.198 0.000 1.314 199 S CA -0.075 58.221 58.200 0.160 0.000 0.992 199 S CB 1.484 64.742 63.200 0.096 0.000 0.935 199 S HN 1.017 nan 8.310 nan 0.000 0.564 200 A N 0.841 123.785 122.820 0.206 0.000 1.917 200 A HA -0.166 4.154 4.320 0.000 0.000 0.219 200 A C 2.253 179.881 177.584 0.073 0.000 1.182 200 A CA 2.051 54.208 52.037 0.200 0.000 0.633 200 A CB -1.244 17.847 19.000 0.151 0.000 0.819 200 A HN 0.836 nan 8.150 nan 0.000 0.448 201 Q N 0.192 120.022 119.800 0.051 0.000 2.046 201 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 201 Q C 1.713 177.712 176.000 -0.001 0.000 0.975 201 Q CA 1.700 57.512 55.803 0.015 0.000 0.836 201 Q CB -0.345 28.403 28.738 0.016 0.000 0.896 201 Q HN 0.647 nan 8.270 nan 0.000 0.428 202 D N 0.277 120.684 120.400 0.011 0.000 2.116 202 D HA -0.202 4.439 4.640 0.000 0.000 0.193 202 D C 1.743 178.014 176.300 -0.048 0.000 0.998 202 D CA 1.638 55.633 54.000 -0.007 0.000 0.836 202 D CB -0.384 40.424 40.800 0.013 0.000 0.951 202 D HN 0.302 nan 8.370 nan 0.000 0.449 203 A N 1.016 123.790 122.820 -0.077 0.000 1.908 203 A HA -0.231 4.089 4.320 0.000 0.000 0.218 203 A C 2.104 179.586 177.584 -0.170 0.000 1.181 203 A CA 1.781 53.690 52.037 -0.215 0.000 0.627 203 A CB -0.486 18.242 19.000 -0.454 0.000 0.818 203 A HN 0.119 nan 8.150 nan 0.000 0.445 204 K N -0.737 119.598 120.400 -0.108 0.000 2.057 204 K HA -0.137 4.183 4.320 0.000 0.000 0.206 204 K C 2.427 178.988 176.600 -0.066 0.000 1.050 204 K CA 1.489 57.725 56.287 -0.086 0.000 0.935 204 K CB -0.185 32.276 32.500 -0.065 0.000 0.715 204 K HN 0.453 nan 8.250 nan 0.000 0.439 205 Q N -0.282 119.486 119.800 -0.053 0.000 2.084 205 Q HA -0.072 4.269 4.340 0.000 0.000 0.202 205 Q C 1.931 177.906 176.000 -0.042 0.000 0.978 205 Q CA 1.454 57.234 55.803 -0.039 0.000 0.844 205 Q CB -0.328 28.394 28.738 -0.028 0.000 0.898 205 Q HN 0.583 nan 8.270 nan 0.000 0.426 206 A N -1.236 121.551 122.820 -0.055 0.000 2.206 206 A HA 0.386 4.707 4.320 0.000 0.000 0.211 206 A C 1.824 179.374 177.584 -0.057 0.000 1.158 206 A CA 1.118 53.123 52.037 -0.054 0.000 0.761 206 A CB -0.713 18.249 19.000 -0.064 0.000 0.801 206 A HN 1.262 nan 8.150 nan 0.000 0.473 207 G N -1.648 107.113 108.800 -0.065 0.000 2.148 207 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 207 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 207 G C 0.720 175.573 174.900 -0.078 0.000 0.981 207 G CA 0.584 45.651 45.100 -0.055 0.000 0.670 207 G HN 0.786 nan 8.290 nan 0.000 0.528 208 L N 0.327 121.466 121.223 -0.139 0.000 2.156 208 L HA 0.434 4.774 4.340 0.000 0.000 0.208 208 L C 1.550 178.301 176.870 -0.199 0.000 1.095 208 L CA 2.112 56.834 54.840 -0.197 0.000 0.770 208 L CB 0.119 41.979 42.059 -0.332 0.000 0.914 208 L HN 0.891 nan 8.230 nan 0.000 0.439 209 V N -3.850 115.951 119.914 -0.189 0.000 2.864 209 V HA 0.592 4.712 4.120 0.000 0.000 0.314 209 V C 0.696 176.751 176.094 -0.065 0.000 1.073 209 V CA 0.094 62.326 62.300 -0.114 0.000 0.956 209 V CB 1.429 33.175 31.823 -0.128 0.000 1.023 209 V HN 0.169 nan 8.190 nan 0.000 0.435 210 S N 0.720 116.407 115.700 -0.022 0.000 2.502 210 S HA 0.327 4.798 4.470 0.000 0.000 0.215 210 S C 0.554 175.074 174.600 -0.133 0.000 1.009 210 S CA -0.141 58.038 58.200 -0.035 0.000 0.908 210 S CB 0.090 63.315 63.200 0.042 0.000 0.801 210 S HN 0.782 nan 8.310 nan 0.000 0.505 211 K N 0.674 120.922 120.400 -0.252 0.000 2.527 211 K HA 0.643 4.963 4.320 0.000 0.000 0.260 211 K C -1.453 174.981 176.600 -0.276 0.000 0.937 211 K CA -0.614 55.452 56.287 -0.369 0.000 0.826 211 K CB 1.913 33.959 32.500 -0.756 0.000 1.359 211 K HN 0.356 nan 8.250 nan 0.000 0.434 212 I N 1.093 121.554 120.570 -0.182 0.000 2.412 212 I HA 0.609 4.779 4.170 0.000 0.000 0.296 212 I C -0.124 175.932 176.117 -0.102 0.000 0.987 212 I CA -0.719 60.520 61.300 -0.102 0.000 1.180 212 I CB 1.500 39.471 38.000 -0.049 0.000 1.340 212 I HN 0.657 nan 8.210 nan 0.000 0.455 213 C N 4.366 123.632 119.300 -0.057 0.000 3.044 213 C HA 0.587 5.047 4.460 0.000 0.000 0.315 213 C C -2.620 172.365 174.990 -0.008 0.000 1.320 213 C CA -1.782 57.216 59.018 -0.032 0.000 1.582 213 C CB 1.501 29.235 27.740 -0.009 0.000 2.039 213 C HN 0.422 nan 8.230 nan 0.000 0.466 214 P HA 0.166 nan 4.420 nan 0.000 0.271 214 P C 0.849 178.153 177.300 0.005 0.000 1.216 214 P CA 0.097 63.197 63.100 0.000 0.000 0.776 214 P CB 0.421 32.121 31.700 0.000 0.000 0.881 215 V N 2.296 122.210 119.914 -0.000 0.000 2.313 215 V HA -0.305 3.815 4.120 0.000 0.000 0.253 215 V C 2.040 178.137 176.094 0.005 0.000 1.070 215 V CA 2.082 64.381 62.300 -0.002 0.000 1.057 215 V CB -1.048 30.765 31.823 -0.015 0.000 0.653 215 V HN 0.563 nan 8.190 nan 0.000 0.450 216 E N 0.457 120.659 120.200 0.004 0.000 2.085 216 E HA -0.155 4.196 4.350 0.000 0.000 0.194 216 E C 2.155 178.764 176.600 0.015 0.000 0.994 216 E CA 1.872 58.276 56.400 0.007 0.000 0.801 216 E CB -0.467 29.236 29.700 0.005 0.000 0.743 216 E HN 0.831 nan 8.360 nan 0.000 0.453 217 T N -2.181 112.385 114.554 0.020 0.000 3.129 217 T HA 0.206 4.556 4.350 0.000 0.000 0.267 217 T C 1.452 176.180 174.700 0.046 0.000 1.018 217 T CA -0.263 61.854 62.100 0.029 0.000 0.903 217 T CB -0.064 68.819 68.868 0.025 0.000 1.067 217 T HN 0.017 nan 8.240 nan 0.000 0.549 218 L N 1.983 123.236 121.223 0.051 0.000 1.971 218 L HA -0.034 4.306 4.340 0.000 0.000 0.215 218 L C 2.414 179.344 176.870 0.100 0.000 1.072 218 L CA 1.828 56.718 54.840 0.083 0.000 0.758 218 L CB -0.855 41.247 42.059 0.071 0.000 0.889 218 L HN 0.190 nan 8.230 nan 0.000 0.433 219 V N -0.538 119.417 119.914 0.069 0.000 2.469 219 V HA -0.287 3.833 4.120 0.000 0.000 0.251 219 V C 2.752 178.871 176.094 0.041 0.000 1.064 219 V CA 1.858 64.190 62.300 0.054 0.000 1.066 219 V CB -0.681 31.168 31.823 0.043 0.000 0.667 219 V HN 0.578 nan 8.190 nan 0.000 0.461 220 E N -0.595 119.631 120.200 0.044 0.000 2.107 220 E HA -0.158 4.192 4.350 0.000 0.000 0.191 220 E C 2.394 179.024 176.600 0.051 0.000 0.982 220 E CA 1.173 57.594 56.400 0.035 0.000 0.809 220 E CB 0.005 29.723 29.700 0.030 0.000 0.756 220 E HN 0.858 nan 8.360 nan 0.000 0.459 221 E N -0.682 119.572 120.200 0.089 0.000 2.152 221 E HA 0.038 4.388 4.350 0.000 0.000 0.192 221 E C 2.167 178.879 176.600 0.187 0.000 0.983 221 E CA 0.711 57.201 56.400 0.150 0.000 0.818 221 E CB -0.419 29.386 29.700 0.176 0.000 0.758 221 E HN 0.611 nan 8.360 nan 0.000 0.467 222 A N 0.725 123.611 122.820 0.110 0.000 1.873 222 A HA -0.056 4.265 4.320 0.000 0.000 0.215 222 A C 2.287 179.775 177.584 -0.161 0.000 1.186 222 A CA 1.360 53.298 52.037 -0.166 0.000 0.616 222 A CB -0.563 18.364 19.000 -0.121 0.000 0.823 222 A HN 0.417 nan 8.150 nan 0.000 0.442 223 I N -0.369 120.162 120.570 -0.064 0.000 2.208 223 I HA -0.350 3.820 4.170 0.000 0.000 0.245 223 I C 2.808 178.896 176.117 -0.048 0.000 1.097 223 I CA 1.621 62.886 61.300 -0.058 0.000 1.363 223 I CB -0.392 37.590 38.000 -0.030 0.000 1.051 223 I HN 0.460 nan 8.210 nan 0.000 0.413 224 Q N -0.549 119.244 119.800 -0.013 0.000 2.084 224 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 224 Q C 2.525 178.522 176.000 -0.004 0.000 0.978 224 Q CA 1.880 57.686 55.803 0.006 0.000 0.844 224 Q CB -0.383 28.378 28.738 0.039 0.000 0.898 224 Q HN 0.633 nan 8.270 nan 0.000 0.426 225 C N 0.286 119.571 119.300 -0.025 0.000 2.432 225 C HA -0.116 4.345 4.460 0.000 0.000 0.277 225 C C 2.866 177.805 174.990 -0.085 0.000 1.249 225 C CA 1.060 60.047 59.018 -0.053 0.000 1.725 225 C CB -1.032 26.600 27.740 -0.180 0.000 2.028 225 C HN 0.610 nan 8.230 nan 0.000 0.477 226 A N -0.179 122.567 122.820 -0.123 0.000 1.908 226 A HA -0.230 4.090 4.320 0.000 0.000 0.218 226 A C 2.107 179.649 177.584 -0.069 0.000 1.181 226 A CA 2.009 53.983 52.037 -0.104 0.000 0.627 226 A CB -0.844 18.085 19.000 -0.118 0.000 0.818 226 A HN 0.789 nan 8.150 nan 0.000 0.445 227 E N -0.296 119.873 120.200 -0.053 0.000 2.085 227 E HA -0.228 4.122 4.350 0.000 0.000 0.194 227 E C 2.104 178.694 176.600 -0.016 0.000 0.994 227 E CA 1.552 57.933 56.400 -0.032 0.000 0.801 227 E CB -0.123 29.566 29.700 -0.019 0.000 0.743 227 E HN 0.624 nan 8.360 nan 0.000 0.453 228 K N 0.383 120.778 120.400 -0.009 0.000 1.985 228 K HA -0.155 4.165 4.320 0.000 0.000 0.210 228 K C 2.238 178.836 176.600 -0.004 0.000 1.047 228 K CA 1.338 57.628 56.287 0.006 0.000 0.932 228 K CB -0.285 32.224 32.500 0.015 0.000 0.716 228 K HN 0.112 nan 8.250 nan 0.000 0.439 229 I N 1.233 121.790 120.570 -0.022 0.000 2.145 229 I HA -0.349 3.821 4.170 0.000 0.000 0.244 229 I C 2.425 178.515 176.117 -0.045 0.000 1.075 229 I CA 1.491 62.768 61.300 -0.038 0.000 1.332 229 I CB -0.410 37.561 38.000 -0.049 0.000 1.033 229 I HN 0.228 nan 8.210 nan 0.000 0.410 230 A N 0.242 123.038 122.820 -0.040 0.000 2.067 230 A HA -0.146 4.175 4.320 0.000 0.000 0.219 230 A C 2.338 179.915 177.584 -0.012 0.000 1.158 230 A CA 1.659 53.674 52.037 -0.037 0.000 0.661 230 A CB -0.581 18.392 19.000 -0.045 0.000 0.801 230 A HN 0.553 nan 8.150 nan 0.000 0.452 231 S N -0.055 115.651 115.700 0.010 0.000 2.562 231 S HA 0.038 4.508 4.470 0.000 0.000 0.221 231 S C 0.610 175.271 174.600 0.100 0.000 0.975 231 S CA -0.313 57.926 58.200 0.065 0.000 0.918 231 S CB -0.294 62.952 63.200 0.075 0.000 0.772 231 S HN 0.481 nan 8.310 nan 0.000 0.531 232 N N 2.392 121.072 118.700 -0.034 0.000 2.408 232 N HA 0.204 4.944 4.740 0.000 0.000 0.260 232 N C -0.349 174.917 175.510 -0.408 0.000 1.242 232 N CA -0.141 52.745 53.050 -0.274 0.000 0.959 232 N CB 0.825 39.164 38.487 -0.246 0.000 1.201 232 N HN 0.255 nan 8.380 nan 0.000 0.511 233 S N 0.084 115.267 115.700 -0.862 0.000 2.515 233 S HA -0.001 4.469 4.470 0.000 0.000 0.285 233 S C 1.113 175.567 174.600 -0.244 0.000 1.265 233 S CA -0.109 57.785 58.200 -0.510 0.000 1.079 233 S CB 0.065 62.920 63.200 -0.575 0.000 0.877 233 S HN 0.361 nan 8.310 nan 0.000 0.493 234 K N 4.033 124.359 120.400 -0.122 0.000 2.147 234 K HA -0.080 4.241 4.320 0.000 0.000 0.205 234 K C 1.756 178.316 176.600 -0.067 0.000 1.049 234 K CA 1.569 57.810 56.287 -0.076 0.000 0.936 234 K CB -0.154 32.325 32.500 -0.036 0.000 0.722 234 K HN 0.772 nan 8.250 nan 0.000 0.446 235 I N -0.178 120.354 120.570 -0.065 0.000 2.193 235 I HA -0.227 3.944 4.170 0.000 0.000 0.240 235 I C 2.061 178.141 176.117 -0.062 0.000 1.084 235 I CA 0.917 62.188 61.300 -0.047 0.000 1.365 235 I CB -0.003 37.979 38.000 -0.029 0.000 1.064 235 I HN -0.061 nan 8.210 nan 0.000 0.410 236 V N 0.130 119.984 119.914 -0.100 0.000 2.427 236 V HA -0.200 3.921 4.120 0.000 0.000 0.248 236 V C 2.412 178.454 176.094 -0.088 0.000 1.051 236 V CA 1.866 64.106 62.300 -0.099 0.000 1.048 236 V CB 0.051 31.787 31.823 -0.145 0.000 0.666 236 V HN 0.363 nan 8.190 nan 0.000 0.456 237 V N 0.548 120.395 119.914 -0.111 0.000 2.332 237 V HA -0.285 3.836 4.120 0.000 0.000 0.248 237 V C 2.780 178.844 176.094 -0.050 0.000 1.055 237 V CA 2.326 64.575 62.300 -0.085 0.000 1.038 237 V CB -1.141 30.625 31.823 -0.096 0.000 0.651 237 V HN 0.666 nan 8.190 nan 0.000 0.450 238 A N -0.783 122.011 122.820 -0.043 0.000 1.898 238 A HA -0.219 4.101 4.320 0.000 0.000 0.216 238 A C 2.219 179.795 177.584 -0.014 0.000 1.181 238 A CA 2.116 54.138 52.037 -0.024 0.000 0.620 238 A CB -0.455 18.534 19.000 -0.018 0.000 0.819 238 A HN 0.503 nan 8.150 nan 0.000 0.442 239 M N -0.430 119.161 119.600 -0.015 0.000 2.159 239 M HA -0.164 4.316 4.480 0.000 0.000 0.263 239 M C 2.532 178.831 176.300 -0.001 0.000 1.063 239 M CA 1.380 56.678 55.300 -0.003 0.000 1.110 239 M CB -0.542 32.059 32.600 0.000 0.000 1.374 239 M HN 0.496 nan 8.290 nan 0.000 0.411 240 A N 0.920 123.733 122.820 -0.011 0.000 1.865 240 A HA -0.234 4.086 4.320 0.000 0.000 0.217 240 A C 2.169 179.750 177.584 -0.005 0.000 1.191 240 A CA 2.221 54.253 52.037 -0.009 0.000 0.623 240 A CB -0.752 18.235 19.000 -0.021 0.000 0.826 240 A HN 0.487 nan 8.150 nan 0.000 0.444 241 K N -0.273 120.124 120.400 -0.005 0.000 2.032 241 K HA -0.227 4.093 4.320 0.000 0.000 0.209 241 K C 2.017 178.627 176.600 0.016 0.000 1.048 241 K CA 1.864 58.155 56.287 0.007 0.000 0.927 241 K CB -0.253 32.248 32.500 0.002 0.000 0.712 241 K HN 0.569 nan 8.250 nan 0.000 0.441 242 E N -0.140 120.066 120.200 0.011 0.000 2.209 242 E HA -0.174 4.176 4.350 0.000 0.000 0.196 242 E C 1.795 178.403 176.600 0.013 0.000 0.993 242 E CA 1.141 57.550 56.400 0.016 0.000 0.819 242 E CB 0.010 29.717 29.700 0.012 0.000 0.745 242 E HN 0.292 nan 8.360 nan 0.000 0.477 243 S N -0.986 114.716 115.700 0.003 0.000 2.377 243 S HA -0.068 4.403 4.470 0.000 0.000 0.223 243 S C 1.881 176.465 174.600 -0.028 0.000 1.030 243 S CA 0.712 58.904 58.200 -0.013 0.000 0.970 243 S CB 0.070 63.261 63.200 -0.015 0.000 0.830 243 S HN 0.158 nan 8.310 nan 0.000 0.473 244 V N 3.037 122.942 119.914 -0.016 0.000 2.427 244 V HA -0.114 4.006 4.120 0.000 0.000 0.248 244 V C 2.205 178.299 176.094 -0.001 0.000 1.051 244 V CA 1.569 63.854 62.300 -0.026 0.000 1.048 244 V CB -0.707 31.122 31.823 0.009 0.000 0.666 244 V HN 0.488 nan 8.190 nan 0.000 0.456 245 N N 0.533 119.281 118.700 0.080 0.000 2.289 245 N HA -0.098 4.642 4.740 0.000 0.000 0.184 245 N C 1.853 177.445 175.510 0.137 0.000 1.016 245 N CA 1.441 54.605 53.050 0.190 0.000 0.872 245 N CB -0.276 38.294 38.487 0.138 0.000 0.973 245 N HN 0.501 nan 8.380 nan 0.000 0.433 246 A N 1.005 123.839 122.820 0.025 0.000 2.019 246 A HA 0.026 4.347 4.320 0.000 0.000 0.219 246 A C 2.286 179.817 177.584 -0.088 0.000 1.164 246 A CA 1.491 53.523 52.037 -0.009 0.000 0.644 246 A CB -0.536 18.450 19.000 -0.023 0.000 0.805 246 A HN 0.286 nan 8.150 nan 0.000 0.449 247 A N -1.310 121.367 122.820 -0.238 0.000 2.131 247 A HA 0.025 4.345 4.320 0.000 0.000 0.220 247 A C 1.501 178.758 177.584 -0.544 0.000 1.158 247 A CA 1.342 53.113 52.037 -0.444 0.000 0.665 247 A CB -0.679 17.937 19.000 -0.640 0.000 0.795 247 A HN 0.530 nan 8.150 nan 0.000 0.460 248 F N -0.903 119.043 119.950 -0.007 0.000 2.721 248 F HA 0.210 4.737 4.527 0.001 0.000 0.301 248 F C 1.623 177.420 175.800 -0.004 0.000 1.096 248 F CA 0.207 58.204 58.000 -0.005 0.000 1.308 248 F CB 0.433 39.431 39.000 -0.004 0.000 1.086 248 F HN 0.122 nan 8.300 nan 0.000 0.587 249 E N 0.212 120.481 120.200 0.115 0.000 2.511 249 E HA 0.280 4.630 4.350 0.000 0.000 0.209 249 E C 0.271 176.892 176.600 0.035 0.000 0.986 249 E CA 0.546 56.993 56.400 0.078 0.000 0.974 249 E CB 0.534 30.276 29.700 0.071 0.000 1.030 249 E HN 0.354 nan 8.360 nan 0.000 0.490 250 M N -0.634 118.972 119.600 0.009 0.000 2.721 250 M HA 0.241 4.721 4.480 0.000 0.000 0.271 250 M C -0.145 176.143 176.300 -0.020 0.000 1.259 250 M CA -0.983 54.315 55.300 -0.004 0.000 0.835 250 M CB 1.635 34.228 32.600 -0.011 0.000 1.689 250 M HN -0.193 nan 8.290 nan 0.000 0.470 251 T N -0.706 113.838 114.554 -0.017 0.000 2.903 251 T HA 0.171 4.521 4.350 0.000 0.000 0.314 251 T C 0.780 175.458 174.700 -0.037 0.000 1.078 251 T CA -0.512 61.574 62.100 -0.023 0.000 1.114 251 T CB 0.686 69.545 68.868 -0.015 0.000 0.987 251 T HN 0.675 nan 8.240 nan 0.000 0.548 252 L N 2.454 123.651 121.223 -0.044 0.000 2.127 252 L HA -0.016 4.324 4.340 0.000 0.000 0.211 252 L C 2.570 179.413 176.870 -0.046 0.000 1.089 252 L CA 2.137 56.944 54.840 -0.054 0.000 0.757 252 L CB -1.483 40.544 42.059 -0.053 0.000 0.899 252 L HN 0.988 nan 8.230 nan 0.000 0.434 253 T N -0.468 114.066 114.554 -0.034 0.000 2.643 253 T HA -0.146 4.204 4.350 0.000 0.000 0.264 253 T C 1.716 176.400 174.700 -0.027 0.000 1.045 253 T CA 1.646 63.730 62.100 -0.028 0.000 1.155 253 T CB -0.202 68.655 68.868 -0.019 0.000 0.863 253 T HN 0.355 nan 8.240 nan 0.000 0.420 254 E N 0.737 120.923 120.200 -0.023 0.000 2.106 254 E HA -0.011 4.339 4.350 0.000 0.000 0.192 254 E C 2.555 179.138 176.600 -0.029 0.000 0.984 254 E CA 1.000 57.388 56.400 -0.019 0.000 0.806 254 E CB -0.922 28.771 29.700 -0.012 0.000 0.750 254 E HN 0.565 nan 8.360 nan 0.000 0.458 255 G N 1.031 109.807 108.800 -0.040 0.000 2.446 255 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 255 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 255 G C 1.871 176.734 174.900 -0.061 0.000 1.168 255 G CA 1.235 46.302 45.100 -0.054 0.000 0.771 255 G HN 0.254 nan 8.290 nan 0.000 0.551 256 S N 0.352 116.014 115.700 -0.063 0.000 2.370 256 S HA -0.090 4.381 4.470 0.000 0.000 0.226 256 S C 2.241 176.800 174.600 -0.069 0.000 1.033 256 S CA 1.488 59.645 58.200 -0.072 0.000 1.011 256 S CB -0.175 62.986 63.200 -0.064 0.000 0.852 256 S HN 0.455 nan 8.310 nan 0.000 0.457 257 K N 0.420 120.792 120.400 -0.045 0.000 2.057 257 K HA 0.013 4.333 4.320 0.000 0.000 0.206 257 K C 2.076 178.654 176.600 -0.036 0.000 1.050 257 K CA 0.770 57.038 56.287 -0.031 0.000 0.935 257 K CB -0.309 32.187 32.500 -0.007 0.000 0.715 257 K HN 0.162 nan 8.250 nan 0.000 0.439 258 L N 2.062 123.266 121.223 -0.032 0.000 2.046 258 L HA -0.169 4.172 4.340 0.000 0.000 0.208 258 L C 2.204 179.051 176.870 -0.039 0.000 1.077 258 L CA 1.799 56.624 54.840 -0.025 0.000 0.747 258 L CB -0.470 41.578 42.059 -0.019 0.000 0.896 258 L HN 0.190 nan 8.230 nan 0.000 0.432 259 E N -0.797 119.367 120.200 -0.060 0.000 2.118 259 E HA -0.242 4.108 4.350 0.000 0.000 0.195 259 E C 1.978 178.521 176.600 -0.094 0.000 0.992 259 E CA 1.163 57.522 56.400 -0.068 0.000 0.804 259 E CB 0.094 29.737 29.700 -0.094 0.000 0.741 259 E HN 0.446 nan 8.360 nan 0.000 0.458 260 K N 0.551 120.847 120.400 -0.173 0.000 2.057 260 K HA -0.122 4.198 4.320 0.000 0.000 0.206 260 K C 2.165 178.485 176.600 -0.466 0.000 1.050 260 K CA 0.988 57.037 56.287 -0.397 0.000 0.935 260 K CB -0.167 32.095 32.500 -0.396 0.000 0.715 260 K HN 0.095 nan 8.250 nan 0.000 0.439 261 K N 0.970 121.273 120.400 -0.162 0.000 2.063 261 K HA -0.087 4.233 4.320 0.000 0.000 0.208 261 K C 2.285 178.903 176.600 0.030 0.000 1.048 261 K CA 1.096 57.384 56.287 0.002 0.000 0.928 261 K CB -0.185 32.342 32.500 0.046 0.000 0.713 261 K HN 0.036 nan 8.250 nan 0.000 0.442 262 L N -0.212 121.022 121.223 0.017 0.000 2.093 262 L HA -0.154 4.186 4.340 0.000 0.000 0.208 262 L C 2.319 179.249 176.870 0.099 0.000 1.085 262 L CA 0.803 55.675 54.840 0.052 0.000 0.755 262 L CB -0.350 41.733 42.059 0.039 0.000 0.904 262 L HN 0.120 nan 8.230 nan 0.000 0.435 263 F N 0.097 119.995 119.950 -0.085 0.000 2.069 263 F HA -0.291 4.236 4.527 0.000 0.000 0.298 263 F C 2.368 178.297 175.800 0.214 0.000 1.113 263 F CA 1.576 59.570 58.000 -0.010 0.000 1.214 263 F CB -0.479 38.430 39.000 -0.151 0.000 0.978 263 F HN -0.020 nan 8.300 nan 0.000 0.474 264 Y N 0.137 120.479 120.300 0.070 0.000 2.207 264 Y HA -0.168 4.383 4.550 0.001 0.000 0.287 264 Y C 2.936 178.874 175.900 0.062 0.000 1.156 264 Y CA 1.118 59.174 58.100 -0.073 0.000 1.182 264 Y CB -1.678 36.750 38.460 -0.053 0.000 0.979 264 Y HN 0.049 nan 8.280 nan 0.000 0.521 265 S N -0.516 115.305 115.700 0.203 0.000 2.383 265 S HA -0.227 4.244 4.470 0.000 0.000 0.229 265 S C 2.297 176.959 174.600 0.103 0.000 1.030 265 S CA 1.883 60.163 58.200 0.132 0.000 1.002 265 S CB -0.744 62.508 63.200 0.086 0.000 0.829 265 S HN 0.766 nan 8.310 nan 0.000 0.467 266 T N -0.218 114.374 114.554 0.063 0.000 2.822 266 T HA -0.134 4.216 4.350 0.000 0.000 0.270 266 T C 1.315 175.941 174.700 -0.122 0.000 1.064 266 T CA 1.186 63.246 62.100 -0.068 0.000 1.131 266 T CB -0.736 68.016 68.868 -0.195 0.000 0.858 266 T HN 0.336 nan 8.240 nan 0.000 0.483 267 F N 1.676 121.552 119.950 -0.123 0.000 2.604 267 F HA 0.445 4.972 4.527 0.000 0.000 0.298 267 F C 2.501 178.272 175.800 -0.048 0.000 1.131 267 F CA 0.087 58.030 58.000 -0.096 0.000 1.457 267 F CB -0.447 38.484 39.000 -0.115 0.000 1.095 267 F HN 0.324 nan 8.300 nan 0.000 0.574 268 A N -0.508 122.375 122.820 0.106 0.000 2.251 268 A HA 0.134 4.454 4.320 0.000 0.000 0.209 268 A C 1.120 178.718 177.584 0.024 0.000 1.187 268 A CA 0.532 52.605 52.037 0.059 0.000 0.823 268 A CB -1.010 18.024 19.000 0.056 0.000 0.846 268 A HN 0.226 nan 8.150 nan 0.000 0.486 269 T N -4.022 110.529 114.554 -0.004 0.000 2.943 269 T HA 0.389 4.739 4.350 0.000 0.000 0.284 269 T C 0.121 174.815 174.700 -0.011 0.000 1.015 269 T CA -0.411 61.682 62.100 -0.011 0.000 1.042 269 T CB 1.380 70.232 68.868 -0.027 0.000 1.055 269 T HN 0.063 nan 8.240 nan 0.000 0.500 270 D N 0.808 121.214 120.400 0.010 0.000 2.149 270 D HA -0.051 4.589 4.640 0.000 0.000 0.201 270 D C 1.399 177.724 176.300 0.041 0.000 0.972 270 D CA 0.995 55.007 54.000 0.020 0.000 0.835 270 D CB -0.074 40.743 40.800 0.027 0.000 0.966 270 D HN 0.608 nan 8.370 nan 0.000 0.476 271 D N 0.341 120.788 120.400 0.077 0.000 2.178 271 D HA -0.120 4.520 4.640 0.000 0.000 0.202 271 D C 2.005 178.405 176.300 0.165 0.000 0.974 271 D CA 0.454 54.577 54.000 0.205 0.000 0.841 271 D CB -0.051 40.880 40.800 0.218 0.000 0.953 271 D HN 0.090 nan 8.370 nan 0.000 0.478 272 R N 1.221 121.721 120.500 0.001 0.000 2.092 272 R HA -0.123 4.218 4.340 0.000 0.000 0.231 272 R C 2.148 178.378 176.300 -0.116 0.000 1.119 272 R CA 1.760 57.789 56.100 -0.117 0.000 0.970 272 R CB -0.108 30.005 30.300 -0.312 0.000 0.864 272 R HN 0.170 nan 8.270 nan 0.000 0.440 273 K N 1.142 121.497 120.400 -0.074 0.000 2.025 273 K HA -0.133 4.187 4.320 0.000 0.000 0.207 273 K C 1.873 178.468 176.600 -0.009 0.000 1.049 273 K CA 1.660 57.922 56.287 -0.043 0.000 0.933 273 K CB -0.790 31.698 32.500 -0.019 0.000 0.714 273 K HN 0.305 nan 8.250 nan 0.000 0.438 274 E N 0.627 120.829 120.200 0.004 0.000 2.204 274 E HA -0.043 4.307 4.350 0.000 0.000 0.195 274 E C 2.108 178.676 176.600 -0.053 0.000 0.990 274 E CA 1.639 58.019 56.400 -0.033 0.000 0.821 274 E CB -0.754 28.912 29.700 -0.057 0.000 0.750 274 E HN 0.489 nan 8.360 nan 0.000 0.477 275 G N 0.112 108.958 108.800 0.077 0.000 2.394 275 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 275 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 275 G C 1.626 176.591 174.900 0.108 0.000 1.176 275 G CA 0.926 46.123 45.100 0.161 0.000 0.786 275 G HN 0.251 nan 8.290 nan 0.000 0.533 276 M N 0.523 120.158 119.600 0.059 0.000 2.200 276 M HA -0.021 4.460 4.480 0.000 0.000 0.265 276 M C 2.746 179.116 176.300 0.115 0.000 1.066 276 M CA 1.406 56.742 55.300 0.061 0.000 1.127 276 M CB -0.505 32.090 32.600 -0.008 0.000 1.379 276 M HN 0.135 nan 8.290 nan 0.000 0.420 277 T N 1.047 115.640 114.554 0.064 0.000 2.821 277 T HA -0.052 4.298 4.350 0.000 0.000 0.267 277 T C 1.940 176.672 174.700 0.053 0.000 1.046 277 T CA 1.428 63.561 62.100 0.054 0.000 1.139 277 T CB -0.307 68.572 68.868 0.018 0.000 0.871 277 T HN 0.468 nan 8.240 nan 0.000 0.454 278 A N 0.988 123.827 122.820 0.033 0.000 1.933 278 A HA 0.011 4.332 4.320 0.000 0.000 0.218 278 A C 1.981 179.599 177.584 0.056 0.000 1.175 278 A CA 1.156 53.196 52.037 0.005 0.000 0.628 278 A CB -0.920 18.043 19.000 -0.062 0.000 0.814 278 A HN 0.490 nan 8.150 nan 0.000 0.444 279 F N 0.582 120.523 119.950 -0.015 0.000 2.031 279 F HA -0.176 4.351 4.527 0.000 0.000 0.295 279 F C 2.300 178.102 175.800 0.003 0.000 1.133 279 F CA 2.222 60.224 58.000 0.003 0.000 1.188 279 F CB -0.468 38.545 39.000 0.021 0.000 0.974 279 F HN 0.028 nan 8.300 nan 0.000 0.473 280 V N 0.779 120.882 119.914 0.315 0.000 2.278 280 V HA -0.365 3.756 4.120 0.000 0.000 0.251 280 V C 2.110 178.205 176.094 0.002 0.000 1.062 280 V CA 2.543 64.950 62.300 0.178 0.000 1.038 280 V CB -0.753 31.174 31.823 0.173 0.000 0.646 280 V HN 0.418 nan 8.190 nan 0.000 0.447 281 E N 0.136 120.334 120.200 -0.002 0.000 2.478 281 E HA 0.073 4.423 4.350 0.000 0.000 0.198 281 E C 1.017 177.572 176.600 -0.076 0.000 1.046 281 E CA 0.635 57.015 56.400 -0.032 0.000 0.870 281 E CB -0.193 29.495 29.700 -0.019 0.000 0.818 281 E HN 0.673 nan 8.360 nan 0.000 0.527 282 K N 0.951 121.271 120.400 -0.133 0.000 3.353 282 K HA -0.227 4.093 4.320 0.000 0.000 0.272 282 K C -0.239 176.295 176.600 -0.111 0.000 1.071 282 K CA 1.555 57.737 56.287 -0.175 0.000 0.789 282 K CB -2.738 29.667 32.500 -0.160 0.000 1.325 282 K HN 0.540 nan 8.250 nan 0.000 0.464 283 R N -2.204 118.241 120.500 -0.091 0.000 2.810 283 R HA 0.770 5.110 4.340 0.000 0.000 0.266 283 R C -0.403 175.859 176.300 -0.064 0.000 1.061 283 R CA -0.515 55.544 56.100 -0.068 0.000 0.943 283 R CB 1.045 31.309 30.300 -0.059 0.000 1.237 283 R HN 0.390 nan 8.270 nan 0.000 0.459 284 K N 0.501 120.863 120.400 -0.063 0.000 2.379 284 K HA 0.414 4.734 4.320 0.000 0.000 0.284 284 K C -0.313 176.207 176.600 -0.133 0.000 1.044 284 K CA 0.382 56.624 56.287 -0.074 0.000 0.974 284 K CB 0.431 32.895 32.500 -0.061 0.000 0.962 284 K HN 0.635 nan 8.250 nan 0.000 0.474 285 A N 4.081 126.781 122.820 -0.200 0.000 2.425 285 A HA 0.318 4.639 4.320 0.000 0.000 0.249 285 A C 0.214 177.463 177.584 -0.559 0.000 1.084 285 A CA -0.303 51.470 52.037 -0.441 0.000 0.781 285 A CB 0.108 18.708 19.000 -0.666 0.000 1.019 285 A HN 0.815 nan 8.150 nan 0.000 0.490 286 N N 1.785 120.166 118.700 -0.532 0.000 2.706 286 N HA 0.388 5.129 4.740 0.000 0.000 0.240 286 N C -1.679 173.641 175.510 -0.318 0.000 1.039 286 N CA -0.324 52.520 53.050 -0.344 0.000 0.888 286 N CB -0.071 38.315 38.487 -0.167 0.000 1.128 286 N HN 0.373 nan 8.380 nan 0.000 0.512 287 F N 0.676 120.624 119.950 -0.005 0.000 2.427 287 F HA 0.217 4.744 4.527 0.000 0.000 0.352 287 F C 1.692 177.487 175.800 -0.007 0.000 1.100 287 F CA -0.416 57.579 58.000 -0.008 0.000 1.191 287 F CB 1.066 40.061 39.000 -0.010 0.000 1.128 287 F HN 0.093 nan 8.300 nan 0.000 0.533 288 K N 0.389 120.892 120.400 0.171 0.000 2.440 288 K HA 0.098 4.418 4.320 0.000 0.000 0.206 288 K C -0.624 176.025 176.600 0.081 0.000 1.025 288 K CA -0.145 56.199 56.287 0.094 0.000 1.135 288 K CB -0.798 31.735 32.500 0.055 0.000 0.856 288 K HN 0.780 nan 8.250 nan 0.000 0.502 289 D N 1.317 121.776 120.400 0.097 0.000 2.697 289 D HA -0.184 4.456 4.640 0.000 0.000 0.238 289 D C -0.020 176.298 176.300 0.031 0.000 1.152 289 D CA 1.177 55.203 54.000 0.043 0.000 0.666 289 D CB -0.840 39.977 40.800 0.029 0.000 1.037 289 D HN 0.552 nan 8.370 nan 0.000 0.423 290 Q N 0.000 119.823 119.800 0.039 0.000 2.315 290 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 290 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 290 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 290 Q HN 0.000 nan 8.270 nan 0.000 0.481