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 2vqq_1_A DATA FIRST_RESID 7 DATA SEQUENCE RFTTGLVYDT LMLKHQXXXX XXXXXXXHAG RIQSIWSRLQ ETGLRGKCEA DATA SEQUENCE IRGRKATLEE LQTVHSEAHT LLYGTNPLXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXVDSDT IWNEVHSAGA ARLAVGCVVE LVFKVATGEL KNGFAVVRPP DATA SEQUENCE GHHAEESTPM GFCYFNSVAV AAKLLQQRLS VSKILIVDWD VHHGNGTQQA DATA SEQUENCE FYSDPSVLYM SLHRYDDGNF FPGSGAPDEV GTGPGVGFNV NMAFTGGLDP DATA SEQUENCE PMGDAEYLAA FRTVVMPIAS EFAPDVVLVS SGFDAVEGHP TPLGGYNLSA DATA SEQUENCE RCFGYLTKQL MGLAGGRIVL ALEGGHDLTA ICDASEACVS ALLGNELDPL DATA SEQUENCE PEKVLQQRPN ANAVRSMEKV MEIHSKYWRC LQRTTSTAGR SLIEAQTCE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.397 176.300 0.161 0.000 0.893 7 R CA 0.000 56.170 56.100 0.116 0.000 0.921 7 R CB 0.000 30.348 30.300 0.080 0.000 0.687 8 F N 2.899 122.869 119.950 0.034 0.000 2.600 8 F HA 0.589 5.132 4.527 0.028 0.000 0.345 8 F C 0.576 176.398 175.800 0.037 0.000 1.271 8 F CA 0.946 58.967 58.000 0.035 0.000 1.138 8 F CB 0.368 39.386 39.000 0.030 0.000 1.449 8 F HN 0.885 nan 8.300 nan 0.000 0.645 9 T N 2.245 116.660 114.554 -0.232 0.000 2.626 9 T HA 0.343 4.709 4.350 0.027 0.000 0.299 9 T C -0.610 173.982 174.700 -0.181 0.000 1.181 9 T CA -0.487 61.491 62.100 -0.203 0.000 1.053 9 T CB 1.228 70.062 68.868 -0.057 0.000 1.566 9 T HN 0.135 nan 8.240 nan 0.000 0.486 10 T N 1.626 116.126 114.554 -0.090 0.000 2.814 10 T HA 0.533 4.899 4.350 0.027 0.000 0.297 10 T C 0.458 175.170 174.700 0.020 0.000 0.956 10 T CA -0.133 61.948 62.100 -0.032 0.000 1.123 10 T CB 0.461 69.331 68.868 0.003 0.000 0.902 10 T HN 0.745 nan 8.240 nan 0.000 0.528 11 G N 2.354 111.185 108.800 0.051 0.000 2.437 11 G HA2 0.682 4.658 3.960 0.027 0.000 0.319 11 G HA3 0.682 4.658 3.960 0.027 0.000 0.319 11 G C -0.995 174.007 174.900 0.169 0.000 1.158 11 G CA -0.679 44.481 45.100 0.101 0.000 0.899 11 G HN 0.653 nan 8.290 nan 0.000 0.502 12 L N -0.074 121.280 121.223 0.218 0.000 2.371 12 L HA 0.661 5.017 4.340 0.027 0.000 0.262 12 L C -0.446 176.601 176.870 0.295 0.000 1.006 12 L CA -1.231 53.804 54.840 0.326 0.000 0.818 12 L CB 2.566 44.888 42.059 0.439 0.000 1.354 12 L HN 0.440 nan 8.230 nan 0.000 0.415 13 V N -0.534 119.548 119.914 0.280 0.000 2.656 13 V HA 0.670 4.806 4.120 0.027 0.000 0.307 13 V C -1.424 174.748 176.094 0.130 0.000 1.051 13 V CA -0.858 61.543 62.300 0.167 0.000 0.893 13 V CB 1.716 33.600 31.823 0.102 0.000 0.999 13 V HN 0.673 nan 8.190 nan 0.000 0.426 14 Y N 1.404 121.545 120.300 -0.264 0.000 2.558 14 Y HA 0.718 5.281 4.550 0.022 0.000 0.333 14 Y C -1.845 173.823 175.900 -0.387 0.000 1.125 14 Y CA -0.707 57.093 58.100 -0.499 0.000 1.039 14 Y CB 2.343 39.964 38.460 -1.399 0.000 1.331 14 Y HN 0.884 nan 8.280 nan 0.000 0.456 15 D N 2.497 122.348 120.400 -0.915 0.000 2.890 15 D HA 0.152 4.808 4.640 0.027 0.000 0.233 15 D C 0.388 176.219 176.300 -0.781 0.000 1.306 15 D CA 0.217 53.817 54.000 -0.666 0.000 0.929 15 D CB 2.248 42.859 40.800 -0.316 0.000 1.512 15 D HN 0.769 nan 8.370 nan 0.000 0.568 16 T N 0.888 115.085 114.554 -0.595 0.000 2.977 16 T HA -0.060 4.306 4.350 0.027 0.000 0.271 16 T C 2.059 176.655 174.700 -0.174 0.000 1.105 16 T CA 0.511 62.398 62.100 -0.354 0.000 1.116 16 T CB -0.065 68.717 68.868 -0.144 0.000 0.878 16 T HN 0.422 nan 8.240 nan 0.000 0.509 17 L N -0.410 120.721 121.223 -0.153 0.000 2.362 17 L HA 0.170 4.526 4.340 0.027 0.000 0.219 17 L C 2.621 179.482 176.870 -0.015 0.000 1.134 17 L CA 0.812 55.626 54.840 -0.045 0.000 0.807 17 L CB -0.516 41.517 42.059 -0.042 0.000 0.927 17 L HN 0.325 nan 8.230 nan 0.000 0.447 18 M N -0.700 118.832 119.600 -0.113 0.000 2.562 18 M HA 0.005 4.501 4.480 0.027 0.000 0.257 18 M C 0.554 176.851 176.300 -0.005 0.000 1.099 18 M CA 0.525 55.766 55.300 -0.099 0.000 1.099 18 M CB 0.092 32.616 32.600 -0.127 0.000 1.427 18 M HN 0.123 nan 8.290 nan 0.000 0.489 19 L N 0.605 121.854 121.223 0.042 0.000 2.461 19 L HA -0.012 4.344 4.340 0.027 0.000 0.272 19 L C 1.501 178.520 176.870 0.249 0.000 1.197 19 L CA -0.064 54.847 54.840 0.118 0.000 0.836 19 L CB 0.350 42.469 42.059 0.099 0.000 1.105 19 L HN 0.150 nan 8.230 nan 0.000 0.477 20 K N 0.581 121.106 120.400 0.209 0.000 2.026 20 K HA -0.151 4.185 4.320 0.027 0.000 0.208 20 K C 0.498 177.193 176.600 0.159 0.000 1.048 20 K CA 1.166 57.596 56.287 0.238 0.000 0.929 20 K CB -0.107 32.495 32.500 0.170 0.000 0.713 20 K HN 0.482 nan 8.250 nan 0.000 0.439 21 H N 1.037 120.138 119.070 0.052 0.000 2.742 21 H HA 0.129 4.695 4.556 0.017 0.000 0.302 21 H C -0.513 174.797 175.328 -0.030 0.000 1.069 21 H CA 0.273 56.323 56.048 0.004 0.000 1.446 21 H CB 0.566 30.340 29.762 0.019 0.000 1.462 21 H HN 0.050 nan 8.280 nan 0.000 0.499 35 A N 1.502 124.339 122.820 0.028 0.000 2.328 35 A HA 0.789 5.126 4.320 0.027 0.000 0.284 35 A C 1.376 179.000 177.584 0.066 0.000 1.160 35 A CA 0.260 52.333 52.037 0.060 0.000 0.818 35 A CB 0.183 19.224 19.000 0.068 0.000 1.087 35 A HN 1.652 nan 8.150 nan 0.000 0.504 36 G N 0.817 109.670 108.800 0.089 0.000 2.504 36 G HA2 0.304 4.280 3.960 0.027 0.000 0.257 36 G HA3 0.304 4.280 3.960 0.027 0.000 0.257 36 G C 0.891 175.858 174.900 0.112 0.000 1.451 36 G CA -0.344 44.812 45.100 0.092 0.000 1.059 36 G HN 0.783 nan 8.290 nan 0.000 0.550 37 R N -0.716 119.857 120.500 0.121 0.000 2.061 37 R HA -0.048 4.308 4.340 0.027 0.000 0.230 37 R C 2.649 179.057 176.300 0.180 0.000 1.140 37 R CA 1.733 57.919 56.100 0.144 0.000 0.940 37 R CB -0.655 29.734 30.300 0.149 0.000 0.839 37 R HN 0.653 nan 8.270 nan 0.000 0.429 38 I N -1.147 119.552 120.570 0.214 0.000 2.394 38 I HA -0.215 3.971 4.170 0.027 0.000 0.251 38 I C 2.468 178.775 176.117 0.316 0.000 1.136 38 I CA 1.488 62.968 61.300 0.301 0.000 1.425 38 I CB -0.455 37.757 38.000 0.353 0.000 1.079 38 I HN 0.170 nan 8.210 nan 0.000 0.425 39 Q N 1.348 121.322 119.800 0.290 0.000 2.119 39 Q HA -0.136 4.220 4.340 0.027 0.000 0.201 39 Q C 2.308 178.401 176.000 0.155 0.000 0.972 39 Q CA 1.927 57.882 55.803 0.253 0.000 0.847 39 Q CB 0.096 28.975 28.738 0.235 0.000 0.903 39 Q HN 0.630 nan 8.270 nan 0.000 0.433 40 S N 0.543 116.318 115.700 0.126 0.000 2.368 40 S HA -0.091 4.395 4.470 0.027 0.000 0.224 40 S C 1.848 176.480 174.600 0.054 0.000 1.029 40 S CA 0.942 59.188 58.200 0.077 0.000 0.988 40 S CB -0.149 63.091 63.200 0.066 0.000 0.838 40 S HN 0.359 nan 8.310 nan 0.000 0.462 41 I N 0.347 120.970 120.570 0.090 0.000 2.179 41 I HA -0.214 3.972 4.170 0.027 0.000 0.242 41 I C 2.333 178.465 176.117 0.025 0.000 1.088 41 I CA 1.202 62.540 61.300 0.063 0.000 1.357 41 I CB -0.287 37.802 38.000 0.149 0.000 1.051 41 I HN 0.480 nan 8.210 nan 0.000 0.409 42 W N 1.545 122.708 121.300 -0.228 0.000 2.338 42 W HA -0.248 4.428 4.660 0.025 0.000 0.304 42 W C 2.651 179.029 176.519 -0.234 0.000 1.212 42 W CA 1.737 58.852 57.345 -0.384 0.000 1.264 42 W CB -0.046 28.863 29.460 -0.919 0.000 1.142 42 W HN 0.108 nan 8.180 nan 0.000 0.512 43 S N 0.220 115.884 115.700 -0.060 0.000 2.368 43 S HA -0.249 4.237 4.470 0.027 0.000 0.225 43 S C 1.665 176.174 174.600 -0.151 0.000 1.030 43 S CA 1.804 59.946 58.200 -0.098 0.000 0.999 43 S CB -0.465 62.728 63.200 -0.012 0.000 0.844 43 S HN 0.171 nan 8.310 nan 0.000 0.459 44 R N 1.672 122.096 120.500 -0.126 0.000 2.091 44 R HA 0.025 4.382 4.340 0.027 0.000 0.238 44 R C 1.988 178.169 176.300 -0.198 0.000 1.136 44 R CA 1.441 57.458 56.100 -0.138 0.000 0.959 44 R CB -0.919 29.312 30.300 -0.116 0.000 0.856 44 R HN 0.408 nan 8.270 nan 0.000 0.437 45 L N 0.051 121.108 121.223 -0.276 0.000 2.083 45 L HA -0.194 4.162 4.340 0.027 0.000 0.209 45 L C 2.579 179.227 176.870 -0.370 0.000 1.083 45 L CA 1.611 56.244 54.840 -0.346 0.000 0.752 45 L CB -0.498 41.285 42.059 -0.460 0.000 0.899 45 L HN 0.363 nan 8.230 nan 0.000 0.433 46 Q N 0.038 119.584 119.800 -0.423 0.000 2.016 46 Q HA -0.224 4.132 4.340 0.027 0.000 0.200 46 Q C 2.126 178.006 176.000 -0.199 0.000 0.978 46 Q CA 1.662 57.267 55.803 -0.331 0.000 0.833 46 Q CB -0.096 28.452 28.738 -0.317 0.000 0.895 46 Q HN 0.502 nan 8.270 nan 0.000 0.427 47 E N -0.049 120.052 120.200 -0.164 0.000 2.153 47 E HA -0.160 4.206 4.350 0.027 0.000 0.194 47 E C 1.943 178.480 176.600 -0.105 0.000 0.988 47 E CA 1.625 57.958 56.400 -0.112 0.000 0.811 47 E CB -0.054 29.590 29.700 -0.093 0.000 0.746 47 E HN 0.466 nan 8.360 nan 0.000 0.466 48 T N -3.189 111.291 114.554 -0.124 0.000 3.113 48 T HA 0.174 4.540 4.350 0.027 0.000 0.256 48 T C 1.649 176.287 174.700 -0.103 0.000 1.131 48 T CA 0.475 62.511 62.100 -0.108 0.000 1.074 48 T CB 0.367 69.165 68.868 -0.117 0.000 0.944 48 T HN 0.309 nan 8.240 nan 0.000 0.516 49 G N 1.207 109.936 108.800 -0.118 0.000 2.205 49 G HA2 -0.296 3.680 3.960 0.027 0.000 0.261 49 G HA3 -0.296 3.680 3.960 0.027 0.000 0.261 49 G C 0.786 175.615 174.900 -0.117 0.000 0.980 49 G CA 0.392 45.428 45.100 -0.106 0.000 0.632 49 G HN 0.538 nan 8.290 nan 0.000 0.533 50 L N -0.297 120.843 121.223 -0.139 0.000 2.046 50 L HA -0.070 4.286 4.340 0.027 0.000 0.208 50 L C 2.913 179.686 176.870 -0.160 0.000 1.077 50 L CA 2.022 56.780 54.840 -0.136 0.000 0.747 50 L CB -0.426 41.544 42.059 -0.149 0.000 0.896 50 L HN 0.361 nan 8.230 nan 0.000 0.432 51 R N 1.079 121.434 120.500 -0.242 0.000 2.103 51 R HA -0.156 4.200 4.340 0.027 0.000 0.242 51 R C 2.088 178.288 176.300 -0.166 0.000 1.142 51 R CA 1.858 57.779 56.100 -0.298 0.000 0.960 51 R CB -1.214 28.784 30.300 -0.504 0.000 0.858 51 R HN 0.289 nan 8.270 nan 0.000 0.439 52 G N 0.072 108.794 108.800 -0.131 0.000 2.448 52 G HA2 -0.217 3.759 3.960 0.027 0.000 0.219 52 G HA3 -0.217 3.759 3.960 0.027 0.000 0.219 52 G C 1.129 176.002 174.900 -0.046 0.000 1.127 52 G CA 0.723 45.779 45.100 -0.074 0.000 0.766 52 G HN 0.409 nan 8.290 nan 0.000 0.552 53 K N -0.845 119.524 120.400 -0.053 0.000 2.400 53 K HA 0.154 4.490 4.320 0.027 0.000 0.194 53 K C 0.357 176.945 176.600 -0.020 0.000 1.033 53 K CA -0.251 56.017 56.287 -0.032 0.000 1.021 53 K CB 0.207 32.685 32.500 -0.037 0.000 0.808 53 K HN 0.244 nan 8.250 nan 0.000 0.505 54 C N 1.617 120.904 119.300 -0.022 0.000 2.349 54 C HA 0.296 4.772 4.460 0.027 0.000 0.361 54 C C 0.167 175.179 174.990 0.037 0.000 1.189 54 C CA -1.009 58.014 59.018 0.007 0.000 2.155 54 C CB 1.094 28.842 27.740 0.013 0.000 2.336 54 C HN 0.281 nan 8.230 nan 0.000 0.540 55 E N 1.442 121.678 120.200 0.060 0.000 2.035 55 E HA 0.381 4.747 4.350 0.027 0.000 0.271 55 E C -0.357 176.323 176.600 0.133 0.000 0.953 55 E CA 0.126 56.578 56.400 0.085 0.000 0.777 55 E CB 1.295 31.039 29.700 0.074 0.000 1.104 55 E HN 0.723 nan 8.360 nan 0.000 0.408 56 A N 4.915 127.839 122.820 0.173 0.000 2.404 56 A HA 0.403 4.739 4.320 0.027 0.000 0.273 56 A C 0.528 178.220 177.584 0.180 0.000 1.144 56 A CA -0.420 51.770 52.037 0.255 0.000 0.806 56 A CB -0.235 18.998 19.000 0.389 0.000 1.080 56 A HN 0.690 nan 8.150 nan 0.000 0.509 57 I N -0.006 120.658 120.570 0.156 0.000 2.924 57 I HA 0.678 4.864 4.170 0.027 0.000 0.316 57 I C 0.299 176.465 176.117 0.083 0.000 1.014 57 I CA -1.218 60.147 61.300 0.109 0.000 1.106 57 I CB 1.304 39.364 38.000 0.099 0.000 1.311 57 I HN 0.668 nan 8.210 nan 0.000 0.502 58 R N 2.136 122.670 120.500 0.057 0.000 2.265 58 R HA 0.510 4.866 4.340 0.027 0.000 0.314 58 R C 0.083 176.392 176.300 0.015 0.000 1.053 58 R CA -0.169 55.949 56.100 0.030 0.000 0.931 58 R CB 0.970 31.284 30.300 0.024 0.000 1.024 58 R HN 1.002 nan 8.270 nan 0.000 0.457 59 G N 2.913 111.708 108.800 -0.008 0.000 2.563 59 G HA2 0.464 4.441 3.960 0.027 0.000 0.283 59 G HA3 0.464 4.441 3.960 0.027 0.000 0.283 59 G C -0.892 173.991 174.900 -0.027 0.000 1.309 59 G CA -0.736 44.353 45.100 -0.018 0.000 1.022 59 G HN 0.780 nan 8.290 nan 0.000 0.501 60 R N -1.824 118.656 120.500 -0.033 0.000 2.728 60 R HA 0.364 4.721 4.340 0.027 0.000 0.274 60 R C -1.184 175.090 176.300 -0.043 0.000 1.032 60 R CA -1.050 55.027 56.100 -0.038 0.000 0.866 60 R CB 0.912 31.189 30.300 -0.038 0.000 1.263 60 R HN 0.380 nan 8.270 nan 0.000 0.475 61 K N 0.959 121.331 120.400 -0.047 0.000 2.401 61 K HA 0.303 4.640 4.320 0.027 0.000 0.278 61 K C 0.169 176.728 176.600 -0.068 0.000 1.018 61 K CA 0.283 56.537 56.287 -0.055 0.000 0.981 61 K CB 0.978 33.446 32.500 -0.054 0.000 0.933 61 K HN 0.618 nan 8.250 nan 0.000 0.477 62 A N 2.371 125.140 122.820 -0.084 0.000 2.483 62 A HA 0.077 4.413 4.320 0.027 0.000 0.238 62 A C 0.553 178.069 177.584 -0.113 0.000 1.070 62 A CA -0.226 51.749 52.037 -0.103 0.000 0.770 62 A CB -0.044 18.877 19.000 -0.130 0.000 1.008 62 A HN 0.785 nan 8.150 nan 0.000 0.497 63 T N 0.202 114.696 114.554 -0.100 0.000 2.868 63 T HA 0.324 4.690 4.350 0.027 0.000 0.292 63 T C 1.056 175.693 174.700 -0.104 0.000 1.028 63 T CA -0.560 61.487 62.100 -0.089 0.000 1.059 63 T CB 0.414 69.241 68.868 -0.070 0.000 0.991 63 T HN 0.311 nan 8.240 nan 0.000 0.531 64 L N 0.959 122.130 121.223 -0.087 0.000 2.079 64 L HA -0.021 4.335 4.340 0.027 0.000 0.210 64 L C 2.782 179.620 176.870 -0.052 0.000 1.081 64 L CA 1.889 56.681 54.840 -0.080 0.000 0.752 64 L CB -1.330 40.701 42.059 -0.047 0.000 0.896 64 L HN 0.991 nan 8.230 nan 0.000 0.433 65 E N -0.374 119.801 120.200 -0.041 0.000 2.051 65 E HA -0.243 4.123 4.350 0.027 0.000 0.192 65 E C 1.972 178.557 176.600 -0.025 0.000 0.991 65 E CA 1.380 57.765 56.400 -0.025 0.000 0.799 65 E CB 0.017 29.702 29.700 -0.025 0.000 0.748 65 E HN 0.564 nan 8.360 nan 0.000 0.449 66 E N 0.411 120.585 120.200 -0.043 0.000 2.085 66 E HA -0.197 4.169 4.350 0.027 0.000 0.194 66 E C 2.274 178.860 176.600 -0.023 0.000 0.994 66 E CA 1.234 57.613 56.400 -0.036 0.000 0.801 66 E CB -0.099 29.565 29.700 -0.059 0.000 0.743 66 E HN 0.337 nan 8.360 nan 0.000 0.453 67 L N 0.663 121.849 121.223 -0.061 0.000 2.131 67 L HA -0.218 4.139 4.340 0.027 0.000 0.210 67 L C 2.217 179.146 176.870 0.097 0.000 1.092 67 L CA 1.100 55.919 54.840 -0.037 0.000 0.759 67 L CB -0.277 41.618 42.059 -0.273 0.000 0.903 67 L HN 0.142 nan 8.230 nan 0.000 0.435 68 Q N -0.695 119.136 119.800 0.052 0.000 2.482 68 Q HA -0.095 4.261 4.340 0.027 0.000 0.209 68 Q C 2.030 178.043 176.000 0.022 0.000 0.961 68 Q CA 1.237 57.080 55.803 0.067 0.000 0.945 68 Q CB 0.007 28.773 28.738 0.047 0.000 1.012 68 Q HN 0.614 nan 8.270 nan 0.000 0.515 69 T N -3.616 110.941 114.554 0.005 0.000 2.962 69 T HA -0.047 4.319 4.350 0.027 0.000 0.270 69 T C 1.618 176.261 174.700 -0.095 0.000 1.088 69 T CA 0.941 63.026 62.100 -0.025 0.000 1.127 69 T CB 0.085 68.953 68.868 -0.000 0.000 0.883 69 T HN 0.058 nan 8.240 nan 0.000 0.493 70 V N -0.403 119.432 119.914 -0.132 0.000 3.219 70 V HA 0.262 4.398 4.120 0.027 0.000 0.240 70 V C 0.806 176.666 176.094 -0.389 0.000 1.222 70 V CA 0.028 62.127 62.300 -0.335 0.000 1.181 70 V CB 0.025 31.565 31.823 -0.471 0.000 0.941 70 V HN 0.527 nan 8.190 nan 0.000 0.471 71 H N 0.623 119.708 119.070 0.026 0.000 2.567 71 H HA 0.519 5.092 4.556 0.028 0.000 0.345 71 H C 0.215 175.592 175.328 0.083 0.000 1.169 71 H CA 0.171 56.258 56.048 0.065 0.000 1.227 71 H CB 1.713 31.629 29.762 0.256 0.000 1.607 71 H HN 0.359 nan 8.280 nan 0.000 0.534 72 S N 0.004 115.840 115.700 0.227 0.000 2.593 72 S HA -0.035 4.451 4.470 0.027 0.000 0.269 72 S C 1.294 176.014 174.600 0.198 0.000 1.334 72 S CA -0.426 57.872 58.200 0.165 0.000 1.015 72 S CB 1.386 64.669 63.200 0.137 0.000 0.912 72 S HN 0.827 nan 8.310 nan 0.000 0.541 73 E N 1.646 121.920 120.200 0.124 0.000 2.058 73 E HA -0.198 4.168 4.350 0.027 0.000 0.194 73 E C 2.169 178.838 176.600 0.115 0.000 0.997 73 E CA 1.362 57.824 56.400 0.102 0.000 0.801 73 E CB -0.597 29.139 29.700 0.060 0.000 0.746 73 E HN 0.861 nan 8.360 nan 0.000 0.450 74 A N 0.251 123.141 122.820 0.116 0.000 1.877 74 A HA -0.245 4.091 4.320 0.027 0.000 0.216 74 A C 1.974 179.644 177.584 0.144 0.000 1.186 74 A CA 1.991 54.087 52.037 0.099 0.000 0.620 74 A CB -0.995 18.055 19.000 0.085 0.000 0.822 74 A HN 0.533 nan 8.150 nan 0.000 0.443 75 H N 0.518 119.677 119.070 0.149 0.000 2.319 75 H HA -0.147 4.425 4.556 0.027 0.000 0.299 75 H C 2.397 177.921 175.328 0.326 0.000 1.092 75 H CA 3.152 59.351 56.048 0.252 0.000 1.302 75 H CB -0.337 29.577 29.762 0.253 0.000 1.373 75 H HN 0.536 nan 8.280 nan 0.000 0.497 76 T N -1.296 113.440 114.554 0.304 0.000 2.821 76 T HA -0.130 4.236 4.350 0.027 0.000 0.267 76 T C 2.259 177.026 174.700 0.113 0.000 1.046 76 T CA 1.448 63.692 62.100 0.239 0.000 1.139 76 T CB -0.622 68.336 68.868 0.150 0.000 0.871 76 T HN 0.323 nan 8.240 nan 0.000 0.454 77 L N 0.126 121.387 121.223 0.063 0.000 2.056 77 L HA 0.081 4.437 4.340 0.027 0.000 0.207 77 L C 2.834 179.675 176.870 -0.049 0.000 1.078 77 L CA 1.057 55.901 54.840 0.007 0.000 0.749 77 L CB -0.587 41.474 42.059 0.003 0.000 0.901 77 L HN 0.269 nan 8.230 nan 0.000 0.433 78 L N -1.107 120.045 121.223 -0.119 0.000 1.994 78 L HA -0.269 4.087 4.340 0.027 0.000 0.208 78 L C 2.389 179.008 176.870 -0.417 0.000 1.071 78 L CA 1.932 56.574 54.840 -0.330 0.000 0.745 78 L CB -0.226 41.517 42.059 -0.527 0.000 0.892 78 L HN 0.231 nan 8.230 nan 0.000 0.431 79 Y N -1.497 118.738 120.300 -0.108 0.000 2.503 79 Y HA 0.098 4.663 4.550 0.025 0.000 0.278 79 Y C 2.272 178.209 175.900 0.060 0.000 1.111 79 Y CA 0.541 58.566 58.100 -0.125 0.000 1.270 79 Y CB -0.086 38.154 38.460 -0.367 0.000 1.063 79 Y HN 0.162 nan 8.280 nan 0.000 0.548 80 G N -0.805 108.156 108.800 0.268 0.000 2.939 80 G HA2 0.006 3.982 3.960 0.027 0.000 0.210 80 G HA3 0.006 3.982 3.960 0.027 0.000 0.210 80 G C 0.302 175.228 174.900 0.044 0.000 1.160 80 G CA 0.128 45.325 45.100 0.162 0.000 0.770 80 G HN 0.100 nan 8.290 nan 0.000 0.543 81 T N 1.031 115.597 114.554 0.019 0.000 2.795 81 T HA 0.280 4.646 4.350 0.027 0.000 0.282 81 T C -0.200 174.505 174.700 0.008 0.000 0.980 81 T CA -0.621 61.479 62.100 0.000 0.000 1.012 81 T CB 1.659 70.518 68.868 -0.014 0.000 0.936 81 T HN 0.143 nan 8.240 nan 0.000 0.457 82 N N 3.767 122.476 118.700 0.015 0.000 2.440 82 N HA 0.118 4.875 4.740 0.027 0.000 0.265 82 N C -1.411 174.121 175.510 0.038 0.000 1.239 82 N CA -1.639 51.430 53.050 0.032 0.000 0.909 82 N CB 0.862 39.361 38.487 0.019 0.000 1.066 82 N HN 0.233 nan 8.380 nan 0.000 0.474 83 P HA -0.035 nan 4.420 nan 0.000 0.218 83 P C -0.350 176.987 177.300 0.061 0.000 1.149 83 P CA 1.160 64.318 63.100 0.097 0.000 0.817 83 P CB 0.146 31.986 31.700 0.234 0.000 0.785 113 D N 2.519 122.939 120.400 0.033 0.000 2.339 113 D HA 0.198 4.854 4.640 0.027 0.000 0.256 113 D C 1.344 177.699 176.300 0.092 0.000 1.214 113 D CA 0.820 54.859 54.000 0.065 0.000 0.877 113 D CB 1.924 42.772 40.800 0.080 0.000 1.111 113 D HN 0.742 nan 8.370 nan 0.000 0.478 114 S N 2.690 118.441 115.700 0.085 0.000 2.481 114 S HA -0.118 4.369 4.470 0.027 0.000 0.231 114 S C 0.891 175.542 174.600 0.084 0.000 0.996 114 S CA 0.524 58.780 58.200 0.094 0.000 0.942 114 S CB 0.153 63.413 63.200 0.100 0.000 0.768 114 S HN 0.396 nan 8.310 nan 0.000 0.520 115 D N 1.985 122.430 120.400 0.075 0.000 2.340 115 D HA 0.127 4.783 4.640 0.027 0.000 0.220 115 D C 0.896 177.232 176.300 0.059 0.000 1.039 115 D CA 0.632 54.668 54.000 0.060 0.000 0.866 115 D CB 0.468 41.298 40.800 0.050 0.000 0.913 115 D HN 0.715 nan 8.370 nan 0.000 0.523 116 T N -2.788 111.816 114.554 0.082 0.000 2.949 116 T HA 0.343 4.709 4.350 0.027 0.000 0.287 116 T C 1.392 176.108 174.700 0.027 0.000 1.034 116 T CA -0.792 61.354 62.100 0.075 0.000 1.018 116 T CB 1.728 70.698 68.868 0.170 0.000 1.135 116 T HN -0.117 nan 8.240 nan 0.000 0.532 117 I N -0.362 120.145 120.570 -0.105 0.000 2.530 117 I HA -0.073 4.113 4.170 0.027 0.000 0.257 117 I C 1.289 177.250 176.117 -0.260 0.000 1.179 117 I CA 1.237 62.393 61.300 -0.238 0.000 1.440 117 I CB -0.043 37.705 38.000 -0.420 0.000 1.087 117 I HN 0.750 nan 8.210 nan 0.000 0.440 118 W N 0.612 121.927 121.300 0.026 0.000 2.595 118 W HA -0.112 4.558 4.660 0.016 0.000 0.257 118 W C 2.350 178.898 176.519 0.049 0.000 1.267 118 W CA 0.620 57.979 57.345 0.024 0.000 1.300 118 W CB -0.670 28.792 29.460 0.002 0.000 1.120 118 W HN 0.225 nan 8.180 nan 0.000 0.618 119 N N 1.152 119.982 118.700 0.217 0.000 2.120 119 N HA -0.207 4.549 4.740 0.027 0.000 0.188 119 N C 1.351 176.961 175.510 0.166 0.000 1.024 119 N CA 1.587 54.748 53.050 0.184 0.000 0.852 119 N CB 0.053 38.620 38.487 0.134 0.000 1.003 119 N HN 0.109 nan 8.380 nan 0.000 0.424 120 E N 0.197 120.462 120.200 0.108 0.000 2.107 120 E HA -0.048 4.318 4.350 0.027 0.000 0.191 120 E C 2.059 178.669 176.600 0.017 0.000 0.982 120 E CA 0.352 56.807 56.400 0.092 0.000 0.809 120 E CB -0.088 29.672 29.700 0.099 0.000 0.756 120 E HN 0.151 nan 8.360 nan 0.000 0.459 121 V N 0.398 120.342 119.914 0.050 0.000 2.287 121 V HA -0.290 3.846 4.120 0.027 0.000 0.248 121 V C 2.218 178.359 176.094 0.078 0.000 1.053 121 V CA 2.249 64.590 62.300 0.068 0.000 1.027 121 V CB -0.622 31.337 31.823 0.226 0.000 0.646 121 V HN 0.373 nan 8.190 nan 0.000 0.447 122 H N 0.556 119.659 119.070 0.055 0.000 2.353 122 H HA -0.122 4.452 4.556 0.030 0.000 0.300 122 H C 2.410 177.727 175.328 -0.019 0.000 1.090 122 H CA 1.940 58.003 56.048 0.026 0.000 1.327 122 H CB -0.244 29.546 29.762 0.046 0.000 1.383 122 H HN 0.351 nan 8.280 nan 0.000 0.508 123 S N -0.089 115.535 115.700 -0.127 0.000 2.383 123 S HA -0.163 4.323 4.470 0.027 0.000 0.229 123 S C 2.383 176.792 174.600 -0.318 0.000 1.030 123 S CA 0.948 59.044 58.200 -0.172 0.000 1.002 123 S CB -0.578 62.651 63.200 0.049 0.000 0.829 123 S HN 0.683 nan 8.310 nan 0.000 0.467 124 A N 1.315 123.793 122.820 -0.570 0.000 1.930 124 A HA 0.103 4.439 4.320 0.027 0.000 0.217 124 A C 2.298 179.752 177.584 -0.217 0.000 1.175 124 A CA 1.644 53.223 52.037 -0.763 0.000 0.627 124 A CB -1.266 17.261 19.000 -0.788 0.000 0.815 124 A HN 0.519 nan 8.150 nan 0.000 0.443 125 G N -0.466 108.244 108.800 -0.151 0.000 2.402 125 G HA2 0.038 4.014 3.960 0.027 0.000 0.216 125 G HA3 0.038 4.014 3.960 0.027 0.000 0.216 125 G C 1.747 176.588 174.900 -0.099 0.000 1.162 125 G CA 1.294 46.354 45.100 -0.066 0.000 0.777 125 G HN 0.771 nan 8.290 nan 0.000 0.539 126 A N 1.217 123.895 122.820 -0.236 0.000 1.940 126 A HA 0.181 4.518 4.320 0.027 0.000 0.219 126 A C 2.794 180.351 177.584 -0.045 0.000 1.176 126 A CA 2.358 54.277 52.037 -0.197 0.000 0.631 126 A CB -0.741 18.078 19.000 -0.303 0.000 0.814 126 A HN 0.781 nan 8.150 nan 0.000 0.446 127 A N -0.247 122.585 122.820 0.019 0.000 1.902 127 A HA -0.158 4.178 4.320 0.027 0.000 0.217 127 A C 2.226 179.971 177.584 0.269 0.000 1.181 127 A CA 1.780 53.928 52.037 0.185 0.000 0.623 127 A CB -0.509 18.635 19.000 0.240 0.000 0.818 127 A HN 0.582 nan 8.150 nan 0.000 0.443 128 R N -0.796 119.850 120.500 0.243 0.000 2.091 128 R HA -0.159 4.197 4.340 0.027 0.000 0.238 128 R C 1.990 178.285 176.300 -0.009 0.000 1.136 128 R CA 1.809 57.935 56.100 0.042 0.000 0.959 128 R CB -0.403 29.890 30.300 -0.011 0.000 0.856 128 R HN 0.430 nan 8.270 nan 0.000 0.437 129 L N 0.562 121.782 121.223 -0.005 0.000 2.056 129 L HA 0.043 4.400 4.340 0.027 0.000 0.207 129 L C 2.263 179.124 176.870 -0.014 0.000 1.078 129 L CA 2.081 56.905 54.840 -0.028 0.000 0.749 129 L CB -0.880 41.149 42.059 -0.050 0.000 0.901 129 L HN 0.249 nan 8.230 nan 0.000 0.433 130 A N -0.869 121.958 122.820 0.010 0.000 1.917 130 A HA -0.189 4.147 4.320 0.027 0.000 0.219 130 A C 2.266 179.875 177.584 0.041 0.000 1.182 130 A CA 2.254 54.308 52.037 0.028 0.000 0.633 130 A CB -1.192 17.842 19.000 0.056 0.000 0.819 130 A HN 0.335 nan 8.150 nan 0.000 0.448 131 V N -0.208 119.739 119.914 0.056 0.000 2.295 131 V HA -0.181 3.955 4.120 0.027 0.000 0.246 131 V C 2.816 178.921 176.094 0.017 0.000 1.049 131 V CA 2.007 64.337 62.300 0.049 0.000 1.024 131 V CB -1.510 30.332 31.823 0.031 0.000 0.648 131 V HN 0.616 nan 8.190 nan 0.000 0.447 132 G N -1.348 107.445 108.800 -0.011 0.000 2.422 132 G HA2 -0.246 3.730 3.960 0.027 0.000 0.218 132 G HA3 -0.246 3.730 3.960 0.027 0.000 0.218 132 G C 1.720 176.617 174.900 -0.005 0.000 1.146 132 G CA 1.240 46.326 45.100 -0.024 0.000 0.769 132 G HN 0.529 nan 8.290 nan 0.000 0.547 133 C N -0.144 119.156 119.300 0.001 0.000 2.429 133 C HA 0.001 4.477 4.460 0.027 0.000 0.277 133 C C 3.065 178.079 174.990 0.039 0.000 1.262 133 C CA 0.751 59.776 59.018 0.013 0.000 1.733 133 C CB -0.849 26.891 27.740 0.001 0.000 2.010 133 C HN 0.292 nan 8.230 nan 0.000 0.483 134 V N 0.351 120.289 119.914 0.041 0.000 2.307 134 V HA -0.171 3.965 4.120 0.027 0.000 0.245 134 V C 2.433 178.579 176.094 0.087 0.000 1.045 134 V CA 1.876 64.207 62.300 0.052 0.000 1.024 134 V CB -0.729 31.119 31.823 0.040 0.000 0.651 134 V HN 0.437 nan 8.190 nan 0.000 0.449 135 V N -0.162 119.806 119.914 0.090 0.000 2.282 135 V HA -0.267 3.869 4.120 0.027 0.000 0.249 135 V C 2.667 178.862 176.094 0.168 0.000 1.057 135 V CA 2.071 64.454 62.300 0.139 0.000 1.032 135 V CB -0.610 31.236 31.823 0.040 0.000 0.645 135 V HN 0.557 nan 8.190 nan 0.000 0.447 136 E N -0.362 119.886 120.200 0.079 0.000 2.058 136 E HA -0.202 4.164 4.350 0.027 0.000 0.194 136 E C 2.220 178.903 176.600 0.140 0.000 0.997 136 E CA 1.236 57.686 56.400 0.083 0.000 0.801 136 E CB -0.380 29.345 29.700 0.041 0.000 0.746 136 E HN 0.489 nan 8.360 nan 0.000 0.450 137 L N 0.624 121.919 121.223 0.120 0.000 2.046 137 L HA -0.157 4.199 4.340 0.027 0.000 0.208 137 L C 2.444 179.388 176.870 0.124 0.000 1.077 137 L CA 0.959 55.868 54.840 0.115 0.000 0.747 137 L CB -0.212 41.906 42.059 0.098 0.000 0.896 137 L HN 0.009 nan 8.230 nan 0.000 0.432 138 V N -0.421 119.577 119.914 0.140 0.000 2.343 138 V HA -0.320 3.816 4.120 0.027 0.000 0.247 138 V C 2.245 178.395 176.094 0.093 0.000 1.051 138 V CA 1.895 64.259 62.300 0.106 0.000 1.036 138 V CB -0.628 31.263 31.823 0.112 0.000 0.654 138 V HN 0.273 nan 8.190 nan 0.000 0.451 139 F N 0.454 120.425 119.950 0.034 0.000 2.186 139 F HA -0.085 4.458 4.527 0.027 0.000 0.299 139 F C 2.355 178.183 175.800 0.047 0.000 1.090 139 F CA 1.386 59.408 58.000 0.037 0.000 1.307 139 F CB -0.360 38.659 39.000 0.032 0.000 1.019 139 F HN 0.057 nan 8.300 nan 0.000 0.489 140 K N -0.347 120.176 120.400 0.206 0.000 2.148 140 K HA -0.088 4.248 4.320 0.027 0.000 0.204 140 K C 2.047 178.715 176.600 0.112 0.000 1.050 140 K CA 1.245 57.620 56.287 0.146 0.000 0.942 140 K CB -0.434 32.143 32.500 0.129 0.000 0.724 140 K HN 0.146 nan 8.250 nan 0.000 0.446 141 V N 1.174 121.137 119.914 0.082 0.000 2.407 141 V HA -0.149 3.987 4.120 0.027 0.000 0.245 141 V C 2.281 178.403 176.094 0.046 0.000 1.041 141 V CA 1.843 64.179 62.300 0.060 0.000 1.040 141 V CB -0.408 31.436 31.823 0.034 0.000 0.671 141 V HN 0.292 nan 8.190 nan 0.000 0.455 142 A N 0.583 123.394 122.820 -0.016 0.000 2.067 142 A HA -0.167 4.169 4.320 0.027 0.000 0.219 142 A C 2.321 179.882 177.584 -0.038 0.000 1.158 142 A CA 2.098 54.091 52.037 -0.074 0.000 0.661 142 A CB -0.661 18.201 19.000 -0.231 0.000 0.801 142 A HN 0.633 nan 8.150 nan 0.000 0.452 143 T N -5.133 109.428 114.554 0.012 0.000 3.081 143 T HA 0.402 4.768 4.350 0.027 0.000 0.250 143 T C 1.390 176.136 174.700 0.078 0.000 1.100 143 T CA 1.086 63.214 62.100 0.045 0.000 1.038 143 T CB 0.176 69.094 68.868 0.083 0.000 0.962 143 T HN 1.621 nan 8.240 nan 0.000 0.516 144 G N 1.385 110.260 108.800 0.125 0.000 2.157 144 G HA2 -0.306 3.670 3.960 0.027 0.000 0.248 144 G HA3 -0.306 3.670 3.960 0.027 0.000 0.248 144 G C 0.533 175.599 174.900 0.277 0.000 0.979 144 G CA 0.522 45.753 45.100 0.218 0.000 0.650 144 G HN 0.577 nan 8.290 nan 0.000 0.529 145 E N -0.766 119.554 120.200 0.201 0.000 2.110 145 E HA 0.078 4.444 4.350 0.027 0.000 0.193 145 E C 1.098 177.856 176.600 0.264 0.000 0.988 145 E CA 0.757 57.277 56.400 0.200 0.000 0.804 145 E CB -0.008 29.776 29.700 0.140 0.000 0.745 145 E HN 0.627 nan 8.360 nan 0.000 0.458 146 L N -0.387 120.955 121.223 0.199 0.000 2.323 146 L HA 0.286 4.642 4.340 0.027 0.000 0.265 146 L C 0.918 177.710 176.870 -0.131 0.000 1.012 146 L CA -0.706 54.156 54.840 0.038 0.000 0.820 146 L CB 1.617 43.688 42.059 0.020 0.000 1.334 146 L HN -0.193 nan 8.230 nan 0.000 0.427 147 K N 0.687 120.732 120.400 -0.592 0.000 2.021 147 K HA -0.032 4.304 4.320 0.027 0.000 0.205 147 K C 0.079 176.557 176.600 -0.204 0.000 1.047 147 K CA 1.330 57.202 56.287 -0.692 0.000 0.943 147 K CB 0.278 32.233 32.500 -0.908 0.000 0.725 147 K HN 0.835 nan 8.250 nan 0.000 0.439 148 N N -2.322 116.297 118.700 -0.135 0.000 3.277 148 N HA 0.419 5.175 4.740 0.027 0.000 0.278 148 N C -1.007 174.517 175.510 0.023 0.000 1.544 148 N CA -0.543 52.493 53.050 -0.024 0.000 0.869 148 N CB 1.129 39.615 38.487 -0.001 0.000 1.584 148 N HN 0.059 nan 8.380 nan 0.000 0.564 149 G N -1.897 106.948 108.800 0.075 0.000 2.601 149 G HA2 0.547 4.523 3.960 0.027 0.000 0.291 149 G HA3 0.547 4.523 3.960 0.027 0.000 0.291 149 G C -2.334 172.686 174.900 0.200 0.000 1.456 149 G CA -0.838 44.340 45.100 0.131 0.000 0.804 149 G HN 0.526 nan 8.290 nan 0.000 0.499 150 F N 1.128 121.141 119.950 0.105 0.000 2.539 150 F HA 0.687 5.228 4.527 0.025 0.000 0.318 150 F C 0.139 176.029 175.800 0.150 0.000 1.135 150 F CA -0.720 57.358 58.000 0.131 0.000 0.915 150 F CB 2.111 41.206 39.000 0.158 0.000 1.176 150 F HN 0.730 nan 8.300 nan 0.000 0.440 151 A N 5.663 128.482 122.820 -0.001 0.000 2.253 151 A HA 0.590 4.926 4.320 0.027 0.000 0.316 151 A C -1.093 176.610 177.584 0.198 0.000 1.327 151 A CA -0.557 51.545 52.037 0.108 0.000 0.917 151 A CB 0.512 19.508 19.000 -0.007 0.000 1.162 151 A HN 0.553 nan 8.150 nan 0.000 0.535 152 V N 4.901 125.054 119.914 0.399 0.000 2.222 152 V HA 0.318 4.454 4.120 0.027 0.000 0.253 152 V C 0.210 176.480 176.094 0.292 0.000 1.210 152 V CA -0.042 62.529 62.300 0.452 0.000 1.079 152 V CB -0.441 31.707 31.823 0.540 0.000 1.265 152 V HN 0.766 nan 8.190 nan 0.000 0.494 153 V N 2.901 122.926 119.914 0.185 0.000 2.914 153 V HA 1.035 5.171 4.120 0.027 0.000 0.314 153 V C -0.612 175.536 176.094 0.091 0.000 1.084 153 V CA -1.112 61.248 62.300 0.101 0.000 0.963 153 V CB 2.333 34.188 31.823 0.053 0.000 1.025 153 V HN 0.861 nan 8.190 nan 0.000 0.432 154 R N 2.651 123.190 120.500 0.065 0.000 2.739 154 R HA 0.874 5.230 4.340 0.027 0.000 0.271 154 R C -3.324 173.004 176.300 0.047 0.000 1.010 154 R CA -1.556 54.583 56.100 0.064 0.000 0.897 154 R CB 1.188 31.531 30.300 0.071 0.000 1.236 154 R HN 0.495 nan 8.270 nan 0.000 0.466 155 P HA 0.233 nan 4.420 nan 0.000 0.273 155 P C -2.360 175.004 177.300 0.108 0.000 1.250 155 P CA -1.113 62.050 63.100 0.105 0.000 0.793 155 P CB -0.239 31.563 31.700 0.170 0.000 1.011 156 P HA 0.088 nan 4.420 nan 0.000 0.273 156 P C 0.423 177.800 177.300 0.129 0.000 1.250 156 P CA 0.169 63.328 63.100 0.097 0.000 0.793 156 P CB 0.397 32.170 31.700 0.121 0.000 1.011 157 G N -0.959 107.909 108.800 0.113 0.000 2.727 157 G HA2 -0.036 3.940 3.960 0.027 0.000 0.207 157 G HA3 -0.036 3.940 3.960 0.027 0.000 0.207 157 G C 1.068 176.057 174.900 0.147 0.000 1.060 157 G CA 0.257 45.441 45.100 0.140 0.000 0.814 157 G HN 0.748 nan 8.290 nan 0.000 0.576 158 H N -1.653 117.361 119.070 -0.093 0.000 2.545 158 H HA 0.137 4.708 4.556 0.026 0.000 0.282 158 H C 1.798 176.988 175.328 -0.230 0.000 1.020 158 H CA 0.809 56.754 56.048 -0.170 0.000 1.243 158 H CB -0.067 29.579 29.762 -0.193 0.000 1.377 158 H HN 0.291 nan 8.280 nan 0.000 0.581 159 H N 0.906 119.923 119.070 -0.090 0.000 2.544 159 H HA 0.344 4.916 4.556 0.026 0.000 0.269 159 H C 0.913 176.157 175.328 -0.139 0.000 0.970 159 H CA 0.474 56.402 56.048 -0.200 0.000 1.219 159 H CB 0.025 29.703 29.762 -0.140 0.000 1.421 159 H HN 0.491 nan 8.280 nan 0.000 0.555 160 A N 2.060 124.897 122.820 0.028 0.000 2.491 160 A HA 0.124 4.461 4.320 0.027 0.000 0.261 160 A C 0.430 178.027 177.584 0.022 0.000 1.101 160 A CA -0.043 51.995 52.037 0.002 0.000 0.772 160 A CB 0.240 19.267 19.000 0.045 0.000 1.043 160 A HN 0.328 nan 8.150 nan 0.000 0.501 161 E N 0.950 121.112 120.200 -0.062 0.000 2.302 161 E HA 0.142 4.508 4.350 0.027 0.000 0.255 161 E C 0.817 177.358 176.600 -0.098 0.000 1.099 161 E CA -0.561 55.776 56.400 -0.105 0.000 0.929 161 E CB 0.779 30.403 29.700 -0.128 0.000 1.203 161 E HN 0.853 nan 8.360 nan 0.000 0.459 162 E N 0.395 120.507 120.200 -0.147 0.000 2.065 162 E HA -0.238 4.128 4.350 0.027 0.000 0.201 162 E C 0.694 177.252 176.600 -0.070 0.000 1.016 162 E CA 1.971 58.294 56.400 -0.129 0.000 0.818 162 E CB 0.081 29.708 29.700 -0.122 0.000 0.749 162 E HN 0.405 nan 8.360 nan 0.000 0.453 163 S N -0.954 114.672 115.700 -0.123 0.000 2.902 163 S HA 0.241 4.727 4.470 0.027 0.000 0.250 163 S C -0.626 173.920 174.600 -0.089 0.000 1.046 163 S CA -0.695 57.439 58.200 -0.109 0.000 1.069 163 S CB 1.132 64.357 63.200 0.041 0.000 0.967 163 S HN 0.027 nan 8.310 nan 0.000 0.530 164 T N 4.424 118.852 114.554 -0.211 0.000 3.050 164 T HA 0.507 4.873 4.350 0.027 0.000 0.310 164 T C -3.183 171.403 174.700 -0.190 0.000 0.978 164 T CA -1.146 60.883 62.100 -0.119 0.000 1.013 164 T CB 2.255 71.064 68.868 -0.099 0.000 1.000 164 T HN 0.106 nan 8.240 nan 0.000 0.447 165 P HA 0.600 nan 4.420 nan 0.000 0.277 165 P C -0.767 176.345 177.300 -0.313 0.000 1.240 165 P CA -0.663 62.226 63.100 -0.351 0.000 0.798 165 P CB 0.862 32.168 31.700 -0.657 0.000 0.979 166 M N -2.528 116.882 119.600 -0.316 0.000 2.853 166 M HA 0.538 5.034 4.480 0.027 0.000 0.273 166 M C -0.001 176.169 176.300 -0.217 0.000 1.128 166 M CA -0.442 54.707 55.300 -0.251 0.000 0.814 166 M CB 0.930 33.426 32.600 -0.172 0.000 1.667 166 M HN 0.438 nan 8.290 nan 0.000 0.519 167 G N 1.076 109.698 108.800 -0.297 0.000 2.366 167 G HA2 -0.222 3.754 3.960 0.027 0.000 0.299 167 G HA3 -0.222 3.754 3.960 0.027 0.000 0.299 167 G C 0.047 174.770 174.900 -0.294 0.000 1.020 167 G CA 0.842 45.689 45.100 -0.422 0.000 1.026 167 G HN 1.514 nan 8.290 nan 0.000 0.512 168 F N -4.479 115.383 119.950 -0.147 0.000 2.871 168 F HA -0.299 4.247 4.527 0.032 0.000 0.326 168 F C 1.325 177.019 175.800 -0.177 0.000 0.675 168 F CA 0.457 58.371 58.000 -0.142 0.000 1.188 168 F CB -2.094 36.882 39.000 -0.039 0.000 1.567 168 F HN 0.526 nan 8.300 nan 0.000 0.325 169 C N 0.242 119.466 119.300 -0.126 0.000 2.329 169 C HA 0.509 4.985 4.460 0.027 0.000 0.329 169 C C 1.352 176.069 174.990 -0.455 0.000 1.275 169 C CA -0.452 58.492 59.018 -0.123 0.000 1.726 169 C CB 0.358 28.123 27.740 0.042 0.000 2.291 169 C HN 0.352 nan 8.230 nan 0.000 0.514 170 Y N 0.018 120.154 120.300 -0.274 0.000 2.422 170 Y HA 0.368 4.933 4.550 0.024 0.000 0.291 170 Y C 0.524 175.948 175.900 -0.794 0.000 1.144 170 Y CA 0.532 58.224 58.100 -0.679 0.000 1.208 170 Y CB 0.272 38.178 38.460 -0.924 0.000 1.195 170 Y HN 0.539 nan 8.280 nan 0.000 0.535 171 F N -0.228 119.777 119.950 0.092 0.000 2.556 171 F HA 0.276 4.818 4.527 0.026 0.000 0.314 171 F C -0.279 175.642 175.800 0.201 0.000 1.106 171 F CA -1.186 56.846 58.000 0.052 0.000 0.911 171 F CB 1.263 40.292 39.000 0.049 0.000 1.190 171 F HN -0.248 nan 8.300 nan 0.000 0.448 172 N N 1.492 120.534 118.700 0.569 0.000 2.663 172 N HA 0.076 4.832 4.740 0.027 0.000 0.250 172 N C 0.551 176.201 175.510 0.233 0.000 1.129 172 N CA -0.138 53.089 53.050 0.295 0.000 0.995 172 N CB 0.555 39.144 38.487 0.170 0.000 1.324 172 N HN 0.603 nan 8.380 nan 0.000 0.512 173 S N 1.120 116.937 115.700 0.196 0.000 2.365 173 S HA -0.170 4.316 4.470 0.027 0.000 0.225 173 S C 1.889 176.554 174.600 0.108 0.000 1.039 173 S CA 1.032 59.316 58.200 0.140 0.000 1.033 173 S CB -0.031 63.230 63.200 0.102 0.000 0.887 173 S HN 0.406 nan 8.310 nan 0.000 0.447 174 V N 1.853 121.819 119.914 0.087 0.000 2.358 174 V HA -0.166 3.970 4.120 0.027 0.000 0.246 174 V C 2.651 178.825 176.094 0.135 0.000 1.047 174 V CA 1.619 63.963 62.300 0.074 0.000 1.035 174 V CB -1.237 30.605 31.823 0.031 0.000 0.658 174 V HN 0.555 nan 8.190 nan 0.000 0.452 175 A N -0.225 122.702 122.820 0.177 0.000 1.902 175 A HA -0.149 4.187 4.320 0.027 0.000 0.217 175 A C 2.393 180.115 177.584 0.231 0.000 1.181 175 A CA 2.006 54.220 52.037 0.296 0.000 0.623 175 A CB -0.663 18.416 19.000 0.132 0.000 0.818 175 A HN 0.327 nan 8.150 nan 0.000 0.443 176 V N -0.043 119.954 119.914 0.139 0.000 2.295 176 V HA -0.266 3.870 4.120 0.027 0.000 0.246 176 V C 3.076 179.262 176.094 0.153 0.000 1.049 176 V CA 1.934 64.304 62.300 0.117 0.000 1.024 176 V CB -1.312 30.574 31.823 0.105 0.000 0.648 176 V HN 0.624 nan 8.190 nan 0.000 0.447 177 A N 0.103 123.018 122.820 0.158 0.000 1.892 177 A HA -0.226 4.110 4.320 0.027 0.000 0.218 177 A C 2.428 180.124 177.584 0.188 0.000 1.188 177 A CA 2.509 54.660 52.037 0.190 0.000 0.631 177 A CB -0.881 18.203 19.000 0.142 0.000 0.822 177 A HN 0.606 nan 8.150 nan 0.000 0.447 178 A N -0.644 122.277 122.820 0.169 0.000 1.898 178 A HA -0.126 4.210 4.320 0.027 0.000 0.216 178 A C 2.097 179.812 177.584 0.218 0.000 1.181 178 A CA 1.722 53.844 52.037 0.142 0.000 0.620 178 A CB -0.349 18.693 19.000 0.069 0.000 0.819 178 A HN 0.383 nan 8.150 nan 0.000 0.442 179 K N -0.116 120.456 120.400 0.286 0.000 2.057 179 K HA -0.052 4.284 4.320 0.027 0.000 0.207 179 K C 1.866 178.569 176.600 0.171 0.000 1.049 179 K CA 1.179 57.594 56.287 0.213 0.000 0.931 179 K CB -0.608 31.960 32.500 0.113 0.000 0.714 179 K HN 0.558 nan 8.250 nan 0.000 0.440 180 L N 0.599 121.946 121.223 0.206 0.000 2.109 180 L HA -0.090 4.266 4.340 0.027 0.000 0.207 180 L C 2.445 179.534 176.870 0.365 0.000 1.086 180 L CA 0.546 55.554 54.840 0.281 0.000 0.760 180 L CB -0.423 41.826 42.059 0.318 0.000 0.910 180 L HN 0.071 nan 8.230 nan 0.000 0.437 181 L N -0.541 120.803 121.223 0.201 0.000 2.042 181 L HA -0.272 4.084 4.340 0.027 0.000 0.210 181 L C 2.739 179.618 176.870 0.014 0.000 1.076 181 L CA 1.488 56.290 54.840 -0.063 0.000 0.749 181 L CB -0.462 41.503 42.059 -0.156 0.000 0.893 181 L HN 0.379 nan 8.230 nan 0.000 0.432 182 Q N -0.644 119.195 119.800 0.066 0.000 2.016 182 Q HA -0.245 4.111 4.340 0.027 0.000 0.200 182 Q C 2.251 178.293 176.000 0.071 0.000 0.978 182 Q CA 1.539 57.380 55.803 0.063 0.000 0.833 182 Q CB -0.117 28.675 28.738 0.089 0.000 0.895 182 Q HN 0.570 nan 8.270 nan 0.000 0.427 183 Q N -0.085 119.774 119.800 0.098 0.000 2.123 183 Q HA -0.048 4.308 4.340 0.027 0.000 0.199 183 Q C 1.928 177.986 176.000 0.097 0.000 0.966 183 Q CA 0.893 56.747 55.803 0.085 0.000 0.845 183 Q CB 0.188 28.974 28.738 0.080 0.000 0.907 183 Q HN 0.224 nan 8.270 nan 0.000 0.439 184 R N -0.617 119.976 120.500 0.155 0.000 2.206 184 R HA 0.173 4.529 4.340 0.027 0.000 0.198 184 R C 1.361 177.757 176.300 0.159 0.000 0.986 184 R CA 0.440 56.649 56.100 0.181 0.000 1.029 184 R CB 0.526 30.996 30.300 0.284 0.000 0.966 184 R HN 0.145 nan 8.270 nan 0.000 0.487 185 L N -0.039 121.250 121.223 0.111 0.000 2.966 185 L HA 0.237 4.593 4.340 0.027 0.000 0.262 185 L C -0.093 176.780 176.870 0.006 0.000 1.165 185 L CA -0.137 54.725 54.840 0.036 0.000 0.978 185 L CB 0.851 42.874 42.059 -0.059 0.000 1.337 185 L HN -0.013 nan 8.230 nan 0.000 0.563 186 S N 0.415 116.126 115.700 0.019 0.000 3.549 186 S HA -0.133 4.353 4.470 0.027 0.000 0.366 186 S C 0.392 174.985 174.600 -0.013 0.000 1.012 186 S CA 0.081 58.286 58.200 0.008 0.000 1.141 186 S CB -1.730 61.474 63.200 0.007 0.000 0.910 186 S HN 0.162 nan 8.310 nan 0.000 0.471 187 V N 1.771 121.670 119.914 -0.025 0.000 2.485 187 V HA 0.072 4.208 4.120 0.027 0.000 0.287 187 V C 1.535 177.611 176.094 -0.030 0.000 1.022 187 V CA 0.480 62.756 62.300 -0.041 0.000 1.067 187 V CB 1.388 33.172 31.823 -0.066 0.000 0.967 187 V HN 0.602 nan 8.190 nan 0.000 0.479 188 S N 3.589 119.264 115.700 -0.042 0.000 2.371 188 S HA 0.036 4.522 4.470 0.027 0.000 0.224 188 S C 0.675 175.241 174.600 -0.056 0.000 1.029 188 S CA 1.083 59.252 58.200 -0.051 0.000 0.978 188 S CB 0.002 63.159 63.200 -0.071 0.000 0.833 188 S HN 0.729 nan 8.310 nan 0.000 0.466 189 K N 0.539 120.901 120.400 -0.064 0.000 2.507 189 K HA 0.533 4.869 4.320 0.027 0.000 0.251 189 K C -1.548 175.104 176.600 0.086 0.000 0.943 189 K CA -0.135 56.130 56.287 -0.036 0.000 0.794 189 K CB 2.066 34.339 32.500 -0.378 0.000 1.188 189 K HN 0.068 nan 8.250 nan 0.000 0.428 190 I N 3.694 124.386 120.570 0.204 0.000 2.436 190 I HA 0.279 4.465 4.170 0.027 0.000 0.289 190 I C -1.013 175.191 176.117 0.144 0.000 1.010 190 I CA -1.194 60.169 61.300 0.104 0.000 1.098 190 I CB 1.703 39.673 38.000 -0.051 0.000 1.266 190 I HN 0.331 nan 8.210 nan 0.000 0.434 191 L N 8.139 129.424 121.223 0.104 0.000 2.275 191 L HA 0.574 4.930 4.340 0.027 0.000 0.288 191 L C -0.794 176.028 176.870 -0.079 0.000 1.046 191 L CA 0.096 54.924 54.840 -0.020 0.000 0.805 191 L CB 0.833 42.905 42.059 0.023 0.000 1.193 191 L HN 0.393 nan 8.230 nan 0.000 0.426 192 I N 6.182 126.688 120.570 -0.107 0.000 2.355 192 I HA 0.356 4.542 4.170 0.027 0.000 0.288 192 I C -0.745 175.313 176.117 -0.099 0.000 0.999 192 I CA -0.793 60.472 61.300 -0.059 0.000 1.163 192 I CB 1.642 39.669 38.000 0.045 0.000 1.316 192 I HN 0.270 nan 8.210 nan 0.000 0.454 193 V N 5.038 124.866 119.914 -0.142 0.000 2.427 193 V HA 0.323 4.459 4.120 0.027 0.000 0.286 193 V C -0.351 175.635 176.094 -0.180 0.000 1.034 193 V CA -0.399 61.796 62.300 -0.176 0.000 0.893 193 V CB 1.864 33.616 31.823 -0.119 0.000 0.982 193 V HN 0.630 nan 8.190 nan 0.000 0.452 194 D N 4.486 124.829 120.400 -0.096 0.000 2.454 194 D HA 0.249 4.905 4.640 0.027 0.000 0.247 194 D C -0.064 176.374 176.300 0.230 0.000 1.129 194 D CA -0.641 53.369 54.000 0.017 0.000 0.877 194 D CB 1.257 42.170 40.800 0.189 0.000 1.082 194 D HN 0.596 nan 8.370 nan 0.000 0.537 195 W N 3.235 124.677 121.300 0.237 0.000 3.132 195 W HA 0.382 5.057 4.660 0.025 0.000 0.364 195 W C 0.157 176.904 176.519 0.380 0.000 1.129 195 W CA -0.947 56.632 57.345 0.391 0.000 1.815 195 W CB -0.814 28.960 29.460 0.524 0.000 1.099 195 W HN 0.127 nan 8.180 nan 0.000 0.605 196 D N 1.500 122.203 120.400 0.504 0.000 2.478 196 D HA -0.140 4.516 4.640 0.027 0.000 0.234 196 D C 1.296 177.891 176.300 0.493 0.000 1.154 196 D CA 0.496 54.727 54.000 0.386 0.000 0.874 196 D CB 2.186 43.093 40.800 0.178 0.000 1.198 196 D HN 0.039 nan 8.370 nan 0.000 0.455 197 V N 3.905 124.048 119.914 0.381 0.000 2.913 197 V HA -0.157 3.979 4.120 0.027 0.000 0.260 197 V C 0.166 176.420 176.094 0.267 0.000 1.098 197 V CA 1.428 63.888 62.300 0.267 0.000 1.121 197 V CB -0.559 31.258 31.823 -0.010 0.000 0.714 197 V HN 0.467 nan 8.190 nan 0.000 0.487 198 H N -0.630 118.801 119.070 0.601 0.000 2.479 198 H HA 0.381 4.953 4.556 0.027 0.000 0.335 198 H C 0.209 175.827 175.328 0.485 0.000 1.142 198 H CA -0.632 55.788 56.048 0.619 0.000 1.234 198 H CB 0.507 30.663 29.762 0.656 0.000 1.503 198 H HN 0.317 nan 8.280 nan 0.000 0.510 199 H N 1.790 121.010 119.070 0.249 0.000 3.034 199 H HA 0.008 4.580 4.556 0.027 0.000 0.324 199 H C 0.351 175.652 175.328 -0.044 0.000 1.015 199 H CA -0.034 55.925 56.048 -0.149 0.000 1.429 199 H CB 0.531 29.997 29.762 -0.494 0.000 1.429 199 H HN 0.961 nan 8.280 nan 0.000 0.585 200 G N 5.500 114.014 108.800 -0.477 0.000 2.985 200 G HA2 -0.115 3.861 3.960 0.027 0.000 0.282 200 G HA3 -0.115 3.861 3.960 0.027 0.000 0.282 200 G C 1.207 175.691 174.900 -0.694 0.000 0.791 200 G CA -0.360 44.429 45.100 -0.518 0.000 1.934 200 G HN 0.854 nan 8.290 nan 0.000 0.563 201 N N 1.728 120.083 118.700 -0.574 0.000 2.149 201 N HA -0.142 4.615 4.740 0.027 0.000 0.188 201 N C 2.093 177.444 175.510 -0.266 0.000 1.019 201 N CA 1.473 54.327 53.050 -0.325 0.000 0.857 201 N CB -0.476 37.941 38.487 -0.115 0.000 0.997 201 N HN 0.341 nan 8.380 nan 0.000 0.426 202 G N 0.656 109.311 108.800 -0.242 0.000 2.421 202 G HA2 -0.216 3.760 3.960 0.027 0.000 0.216 202 G HA3 -0.216 3.760 3.960 0.027 0.000 0.216 202 G C 1.535 176.287 174.900 -0.246 0.000 1.171 202 G CA 1.562 46.542 45.100 -0.199 0.000 0.775 202 G HN 0.411 nan 8.290 nan 0.000 0.543 203 T N 0.429 114.805 114.554 -0.296 0.000 2.746 203 T HA -0.162 4.204 4.350 0.027 0.000 0.267 203 T C 2.264 176.667 174.700 -0.495 0.000 1.039 203 T CA 1.591 63.484 62.100 -0.344 0.000 1.142 203 T CB -0.275 68.342 68.868 -0.419 0.000 0.866 203 T HN 0.464 nan 8.240 nan 0.000 0.444 204 Q N 0.896 120.280 119.800 -0.693 0.000 2.061 204 Q HA -0.247 4.109 4.340 0.027 0.000 0.204 204 Q C 2.468 178.417 176.000 -0.084 0.000 0.984 204 Q CA 1.762 57.381 55.803 -0.307 0.000 0.846 204 Q CB -0.200 28.518 28.738 -0.034 0.000 0.902 204 Q HN 0.620 nan 8.270 nan 0.000 0.421 205 Q N -0.472 119.216 119.800 -0.186 0.000 2.061 205 Q HA -0.212 4.144 4.340 0.027 0.000 0.204 205 Q C 1.964 177.864 176.000 -0.167 0.000 0.984 205 Q CA 1.624 57.321 55.803 -0.176 0.000 0.846 205 Q CB -0.303 28.316 28.738 -0.199 0.000 0.902 205 Q HN 0.522 nan 8.270 nan 0.000 0.421 206 A N -0.413 122.233 122.820 -0.290 0.000 1.978 206 A HA -0.129 4.207 4.320 0.027 0.000 0.220 206 A C 0.978 178.142 177.584 -0.701 0.000 1.170 206 A CA 1.202 52.899 52.037 -0.566 0.000 0.636 206 A CB -0.296 18.215 19.000 -0.814 0.000 0.810 206 A HN 0.490 nan 8.150 nan 0.000 0.448 207 F N -3.731 116.199 119.950 -0.034 0.000 2.735 207 F HA 0.271 4.814 4.527 0.026 0.000 0.308 207 F C 1.140 176.987 175.800 0.079 0.000 1.112 207 F CA -0.940 57.065 58.000 0.009 0.000 1.235 207 F CB -0.319 38.677 39.000 -0.006 0.000 1.027 207 F HN 0.273 nan 8.300 nan 0.000 0.528 208 Y N 1.044 121.384 120.300 0.066 0.000 2.333 208 Y HA -0.250 4.316 4.550 0.027 0.000 0.290 208 Y C 2.399 178.341 175.900 0.071 0.000 1.144 208 Y CA 1.638 59.781 58.100 0.072 0.000 1.228 208 Y CB 0.279 38.754 38.460 0.026 0.000 0.985 208 Y HN 0.152 nan 8.280 nan 0.000 0.542 209 S N -1.607 114.144 115.700 0.085 0.000 2.557 209 S HA 0.059 4.545 4.470 0.027 0.000 0.223 209 S C -0.183 174.420 174.600 0.005 0.000 0.969 209 S CA -0.274 57.931 58.200 0.009 0.000 0.927 209 S CB 0.083 63.301 63.200 0.030 0.000 0.806 209 S HN 0.255 nan 8.310 nan 0.000 0.489 210 D N 2.877 123.303 120.400 0.044 0.000 2.392 210 D HA 0.361 5.018 4.640 0.027 0.000 0.228 210 D C -1.750 174.502 176.300 -0.079 0.000 1.074 210 D CA -2.322 51.695 54.000 0.028 0.000 0.838 210 D CB 2.032 42.929 40.800 0.162 0.000 1.067 210 D HN 0.048 nan 8.370 nan 0.000 0.511 211 P HA -0.049 nan 4.420 nan 0.000 0.241 211 P C 0.819 177.769 177.300 -0.585 0.000 1.191 211 P CA 0.356 62.962 63.100 -0.823 0.000 0.771 211 P CB 0.198 31.345 31.700 -0.923 0.000 0.929 212 S N -1.443 114.142 115.700 -0.191 0.000 2.603 212 S HA 0.107 4.593 4.470 0.027 0.000 0.220 212 S C 0.662 175.335 174.600 0.121 0.000 0.967 212 S CA -0.142 58.055 58.200 -0.004 0.000 0.920 212 S CB -0.603 62.589 63.200 -0.014 0.000 0.773 212 S HN -0.090 nan 8.310 nan 0.000 0.529 213 V N 2.551 122.470 119.914 0.008 0.000 2.443 213 V HA 0.490 4.626 4.120 0.027 0.000 0.293 213 V C -0.754 175.245 176.094 -0.159 0.000 1.021 213 V CA -0.875 61.354 62.300 -0.118 0.000 0.848 213 V CB 1.447 32.989 31.823 -0.468 0.000 0.998 213 V HN 0.435 nan 8.190 nan 0.000 0.424 214 L N 6.147 127.147 121.223 -0.371 0.000 2.260 214 L HA 0.466 4.822 4.340 0.027 0.000 0.289 214 L C -0.824 175.930 176.870 -0.194 0.000 1.057 214 L CA -0.009 54.579 54.840 -0.419 0.000 0.811 214 L CB 0.431 41.849 42.059 -1.067 0.000 1.184 214 L HN 0.663 nan 8.230 nan 0.000 0.429 215 Y N 6.472 126.676 120.300 -0.160 0.000 2.335 215 Y HA 0.615 5.181 4.550 0.026 0.000 0.339 215 Y C -0.706 175.145 175.900 -0.083 0.000 0.987 215 Y CA -0.803 57.240 58.100 -0.095 0.000 1.140 215 Y CB 1.003 39.477 38.460 0.023 0.000 1.173 215 Y HN 0.588 nan 8.280 nan 0.000 0.486 216 M N 6.136 125.339 119.600 -0.662 0.000 2.093 216 M HA 0.256 4.752 4.480 0.027 0.000 0.297 216 M C -0.784 175.142 176.300 -0.623 0.000 0.938 216 M CA -0.543 54.416 55.300 -0.567 0.000 0.920 216 M CB 1.862 34.211 32.600 -0.417 0.000 1.517 216 M HN 0.528 nan 8.290 nan 0.000 0.427 217 S N 3.849 119.268 115.700 -0.469 0.000 2.449 217 S HA 0.718 5.204 4.470 0.027 0.000 0.310 217 S C -0.942 173.736 174.600 0.129 0.000 1.096 217 S CA -0.673 57.475 58.200 -0.087 0.000 1.095 217 S CB 0.547 63.870 63.200 0.204 0.000 1.007 217 S HN 0.584 nan 8.310 nan 0.000 0.474 218 L N 7.656 129.016 121.223 0.227 0.000 2.275 218 L HA 0.611 4.967 4.340 0.027 0.000 0.288 218 L C 0.368 177.531 176.870 0.488 0.000 1.046 218 L CA -0.196 54.780 54.840 0.227 0.000 0.805 218 L CB 0.906 43.142 42.059 0.295 0.000 1.193 218 L HN 0.731 nan 8.230 nan 0.000 0.426 219 H N 1.849 121.154 119.070 0.392 0.000 3.068 219 H HA 0.358 4.930 4.556 0.027 0.000 0.342 219 H C -1.171 174.462 175.328 0.509 0.000 1.284 219 H CA -1.159 55.175 56.048 0.477 0.000 1.181 219 H CB 1.150 31.186 29.762 0.456 0.000 1.898 219 H HN 0.543 nan 8.280 nan 0.000 0.540 220 R N 1.536 122.311 120.500 0.459 0.000 2.401 220 R HA 0.082 4.438 4.340 0.027 0.000 0.299 220 R C -0.654 175.903 176.300 0.428 0.000 1.064 220 R CA 0.165 56.387 56.100 0.204 0.000 1.000 220 R CB 0.159 30.068 30.300 -0.652 0.000 0.973 220 R HN 0.728 nan 8.270 nan 0.000 0.438 221 Y N 2.832 123.274 120.300 0.237 0.000 2.673 221 Y HA 0.097 4.663 4.550 0.027 0.000 0.278 221 Y C -0.077 175.948 175.900 0.208 0.000 1.127 221 Y CA 0.100 58.372 58.100 0.286 0.000 1.261 221 Y CB 0.884 39.458 38.460 0.189 0.000 1.412 221 Y HN 0.738 nan 8.280 nan 0.000 0.496 222 D N 2.770 123.213 120.400 0.072 0.000 2.686 222 D HA -0.221 4.435 4.640 0.027 0.000 0.235 222 D C -0.898 175.294 176.300 -0.179 0.000 1.160 222 D CA 1.682 55.673 54.000 -0.015 0.000 0.645 222 D CB -1.484 39.322 40.800 0.010 0.000 1.039 222 D HN 0.580 nan 8.370 nan 0.000 0.423 223 D N -1.128 119.115 120.400 -0.261 0.000 2.697 223 D HA -0.163 4.493 4.640 0.027 0.000 0.235 223 D C 1.333 177.344 176.300 -0.482 0.000 1.167 223 D CA 1.953 55.791 54.000 -0.271 0.000 0.656 223 D CB -1.339 39.451 40.800 -0.017 0.000 1.025 223 D HN 0.833 nan 8.370 nan 0.000 0.419 224 G N 0.086 108.202 108.800 -1.141 0.000 2.176 224 G HA2 -0.347 3.629 3.960 0.027 0.000 0.253 224 G HA3 -0.347 3.629 3.960 0.027 0.000 0.253 224 G C 0.594 175.354 174.900 -0.233 0.000 0.979 224 G CA 0.225 44.996 45.100 -0.549 0.000 0.641 224 G HN 0.447 nan 8.290 nan 0.000 0.530 225 N N -0.294 118.298 118.700 -0.180 0.000 2.320 225 N HA 0.382 5.138 4.740 0.027 0.000 0.237 225 N C -0.779 174.834 175.510 0.172 0.000 1.129 225 N CA 0.189 53.239 53.050 0.001 0.000 0.854 225 N CB 0.245 38.739 38.487 0.011 0.000 1.083 225 N HN 0.401 nan 8.380 nan 0.000 0.504 226 F N 0.231 120.172 119.950 -0.015 0.000 2.591 226 F HA 0.338 4.882 4.527 0.027 0.000 0.309 226 F C -0.688 175.220 175.800 0.181 0.000 1.098 226 F CA -1.514 56.552 58.000 0.111 0.000 0.937 226 F CB 1.067 40.143 39.000 0.127 0.000 1.250 226 F HN -0.139 nan 8.300 nan 0.000 0.447 227 F N 7.940 127.613 119.950 -0.460 0.000 2.607 227 F HA 0.250 4.795 4.527 0.030 0.000 0.374 227 F C -1.510 174.276 175.800 -0.024 0.000 1.104 227 F CA -0.981 56.849 58.000 -0.283 0.000 1.296 227 F CB 0.855 39.592 39.000 -0.438 0.000 1.085 227 F HN 0.317 nan 8.300 nan 0.000 0.584 228 P HA 0.210 nan 4.420 nan 0.000 0.261 228 P C 0.617 177.644 177.300 -0.456 0.000 1.268 228 P CA 1.054 63.402 63.100 -1.254 0.000 0.833 228 P CB 0.559 31.456 31.700 -1.338 0.000 1.231 229 G N -0.072 108.637 108.800 -0.152 0.000 2.179 229 G HA2 -0.207 3.769 3.960 0.027 0.000 0.220 229 G HA3 -0.207 3.769 3.960 0.027 0.000 0.220 229 G C 0.303 175.245 174.900 0.071 0.000 0.990 229 G CA 0.230 45.308 45.100 -0.037 0.000 0.646 229 G HN 0.613 nan 8.290 nan 0.000 0.517 230 S N -0.888 114.847 115.700 0.058 0.000 2.758 230 S HA 0.764 5.250 4.470 0.027 0.000 0.292 230 S C 1.117 175.569 174.600 -0.246 0.000 1.131 230 S CA 0.271 58.476 58.200 0.010 0.000 0.997 230 S CB 1.869 65.085 63.200 0.027 0.000 1.111 230 S HN 2.201 nan 8.310 nan 0.000 0.552 231 G N -0.554 107.864 108.800 -0.636 0.000 2.255 231 G HA2 0.231 4.207 3.960 0.027 0.000 0.239 231 G HA3 0.231 4.207 3.960 0.027 0.000 0.239 231 G C 0.181 174.721 174.900 -0.601 0.000 1.083 231 G CA -0.283 44.206 45.100 -1.020 0.000 0.826 231 G HN 1.395 nan 8.290 nan 0.000 0.493 232 A N 0.224 122.693 122.820 -0.585 0.000 2.445 232 A HA 0.705 5.042 4.320 0.027 0.000 0.242 232 A C -0.008 177.372 177.584 -0.339 0.000 1.075 232 A CA -0.326 51.289 52.037 -0.703 0.000 0.777 232 A CB 0.513 19.375 19.000 -0.230 0.000 1.013 232 A HN 0.144 nan 8.150 nan 0.000 0.493 233 P HA -0.174 nan 4.420 nan 0.000 0.218 233 P C 0.667 177.942 177.300 -0.040 0.000 1.148 233 P CA 1.674 64.700 63.100 -0.123 0.000 0.822 233 P CB -0.007 31.627 31.700 -0.110 0.000 0.784 234 D N -0.437 119.937 120.400 -0.043 0.000 2.347 234 D HA -0.120 4.536 4.640 0.027 0.000 0.215 234 D C 0.225 176.547 176.300 0.038 0.000 0.976 234 D CA 0.373 54.369 54.000 -0.007 0.000 0.884 234 D CB -1.044 39.759 40.800 0.004 0.000 0.915 234 D HN 0.190 nan 8.370 nan 0.000 0.526 235 E N 0.357 120.596 120.200 0.065 0.000 1.944 235 E HA 0.164 4.531 4.350 0.027 0.000 0.272 235 E C 0.821 177.558 176.600 0.229 0.000 1.195 235 E CA -0.265 56.249 56.400 0.191 0.000 0.926 235 E CB 1.183 30.986 29.700 0.173 0.000 1.051 235 E HN 0.232 nan 8.360 nan 0.000 0.404 236 V N 0.569 120.554 119.914 0.119 0.000 3.528 236 V HA 0.521 4.657 4.120 0.027 0.000 0.294 236 V C 0.691 176.662 176.094 -0.205 0.000 1.404 236 V CA 0.315 62.612 62.300 -0.005 0.000 1.065 236 V CB -0.180 31.546 31.823 -0.161 0.000 0.904 236 V HN 0.652 nan 8.190 nan 0.000 0.435 237 G N -0.425 108.064 108.800 -0.518 0.000 2.462 237 G HA2 0.279 4.255 3.960 0.027 0.000 0.685 237 G HA3 0.279 4.255 3.960 0.027 0.000 0.685 237 G C -0.560 173.892 174.900 -0.746 0.000 1.295 237 G CA -0.048 44.384 45.100 -1.112 0.000 0.941 237 G HN 0.954 nan 8.290 nan 0.000 0.554 238 T N -0.982 113.242 114.554 -0.549 0.000 2.883 238 T HA 0.800 5.167 4.350 0.027 0.000 0.301 238 T C 1.127 175.772 174.700 -0.091 0.000 1.158 238 T CA 1.760 63.761 62.100 -0.166 0.000 1.007 238 T CB 1.004 69.890 68.868 0.029 0.000 1.186 238 T HN 2.831 nan 8.240 nan 0.000 0.499 239 G N 4.223 113.001 108.800 -0.035 0.000 2.574 239 G HA2 -0.201 3.776 3.960 0.027 0.000 0.286 239 G HA3 -0.201 3.776 3.960 0.027 0.000 0.286 239 G C -1.741 173.148 174.900 -0.019 0.000 1.212 239 G CA 0.254 45.343 45.100 -0.017 0.000 0.979 239 G HN 0.728 nan 8.290 nan 0.000 0.557 240 P HA 0.136 nan 4.420 nan 0.000 0.230 240 P C 1.634 178.936 177.300 0.003 0.000 1.158 240 P CA 1.799 64.894 63.100 -0.009 0.000 0.769 240 P CB -0.378 31.305 31.700 -0.028 0.000 0.807 241 G N -0.308 108.480 108.800 -0.019 0.000 2.920 241 G HA2 0.003 3.979 3.960 0.027 0.000 0.208 241 G HA3 0.003 3.979 3.960 0.027 0.000 0.208 241 G C 0.377 175.310 174.900 0.054 0.000 1.159 241 G CA -0.105 45.006 45.100 0.019 0.000 0.784 241 G HN 0.147 nan 8.290 nan 0.000 0.535 242 V N 0.890 120.769 119.914 -0.059 0.000 2.557 242 V HA 0.399 4.535 4.120 0.027 0.000 0.301 242 V C 1.633 177.432 176.094 -0.491 0.000 1.026 242 V CA 1.621 63.760 62.300 -0.269 0.000 1.137 242 V CB 0.464 32.155 31.823 -0.220 0.000 0.917 242 V HN 0.716 nan 8.190 nan 0.000 0.484 243 G N 4.537 112.841 108.800 -0.827 0.000 2.213 243 G HA2 -0.277 3.700 3.960 0.027 0.000 0.236 243 G HA3 -0.277 3.700 3.960 0.027 0.000 0.236 243 G C 0.249 174.924 174.900 -0.376 0.000 0.991 243 G CA 0.292 44.816 45.100 -0.959 0.000 0.629 243 G HN 0.647 nan 8.290 nan 0.000 0.517 244 F N 1.501 121.431 119.950 -0.034 0.000 2.647 244 F HA 0.413 4.956 4.527 0.027 0.000 0.300 244 F C 0.979 176.792 175.800 0.022 0.000 1.106 244 F CA -0.273 57.761 58.000 0.056 0.000 1.313 244 F CB 0.643 39.641 39.000 -0.003 0.000 1.007 244 F HN 0.133 nan 8.300 nan 0.000 0.536 245 N N 1.131 119.927 118.700 0.161 0.000 2.442 245 N HA 0.344 5.100 4.740 0.027 0.000 0.274 245 N C -1.681 173.937 175.510 0.179 0.000 1.002 245 N CA 0.009 53.186 53.050 0.213 0.000 0.910 245 N CB 1.973 40.625 38.487 0.276 0.000 1.244 245 N HN -0.189 nan 8.380 nan 0.000 0.492 246 V N 3.797 123.712 119.914 0.002 0.000 2.326 246 V HA 0.313 4.449 4.120 0.027 0.000 0.281 246 V C -0.188 175.862 176.094 -0.073 0.000 1.015 246 V CA -0.845 61.363 62.300 -0.153 0.000 0.823 246 V CB 0.827 32.338 31.823 -0.521 0.000 1.009 246 V HN 0.585 nan 8.190 nan 0.000 0.436 247 N N 4.445 123.175 118.700 0.050 0.000 2.645 247 N HA 0.290 5.046 4.740 0.027 0.000 0.233 247 N C 0.040 175.457 175.510 -0.155 0.000 1.058 247 N CA -0.607 52.470 53.050 0.044 0.000 0.942 247 N CB 0.756 39.298 38.487 0.092 0.000 1.210 247 N HN 0.609 nan 8.380 nan 0.000 0.512 248 M N 3.383 122.830 119.600 -0.254 0.000 3.268 248 M HA 0.193 4.690 4.480 0.027 0.000 0.249 248 M C -0.529 175.362 176.300 -0.682 0.000 1.527 248 M CA -0.661 54.370 55.300 -0.447 0.000 1.645 248 M CB -0.870 31.470 32.600 -0.433 0.000 1.193 248 M HN 0.358 nan 8.290 nan 0.000 0.534 249 A N 4.529 126.971 122.820 -0.630 0.000 2.279 249 A HA 0.539 4.875 4.320 0.027 0.000 0.306 249 A C -0.871 176.486 177.584 -0.379 0.000 1.300 249 A CA -0.509 51.151 52.037 -0.627 0.000 0.925 249 A CB -0.270 18.429 19.000 -0.503 0.000 1.152 249 A HN 0.672 nan 8.150 nan 0.000 0.544 250 F N 2.380 122.285 119.950 -0.075 0.000 2.438 250 F HA 0.429 4.972 4.527 0.027 0.000 0.356 250 F C 1.371 177.242 175.800 0.118 0.000 1.099 250 F CA 0.573 58.592 58.000 0.031 0.000 1.185 250 F CB 1.636 40.690 39.000 0.090 0.000 1.115 250 F HN 0.638 nan 8.300 nan 0.000 0.526 251 T N -0.743 113.975 114.554 0.273 0.000 2.916 251 T HA 0.715 5.081 4.350 0.027 0.000 0.292 251 T C 0.436 175.227 174.700 0.150 0.000 1.064 251 T CA -0.272 61.950 62.100 0.202 0.000 1.011 251 T CB 1.848 70.825 68.868 0.183 0.000 1.152 251 T HN 0.984 nan 8.240 nan 0.000 0.510 252 G N -0.657 108.206 108.800 0.106 0.000 2.192 252 G HA2 0.359 4.336 3.960 0.027 0.000 0.193 252 G HA3 0.359 4.336 3.960 0.027 0.000 0.193 252 G C 1.197 176.137 174.900 0.067 0.000 0.999 252 G CA 0.558 45.703 45.100 0.076 0.000 0.659 252 G HN 2.452 nan 8.290 nan 0.000 0.503 253 G N -0.300 108.547 108.800 0.078 0.000 2.539 253 G HA2 -0.115 3.861 3.960 0.027 0.000 0.256 253 G HA3 -0.115 3.861 3.960 0.027 0.000 0.256 253 G C 0.332 175.282 174.900 0.084 0.000 1.233 253 G CA 0.094 45.235 45.100 0.068 0.000 0.936 253 G HN 1.253 nan 8.290 nan 0.000 0.571 254 L N 0.922 122.187 121.223 0.070 0.000 3.096 254 L HA 0.427 4.783 4.340 0.027 0.000 0.247 254 L C -0.056 176.836 176.870 0.036 0.000 1.321 254 L CA 0.028 54.910 54.840 0.070 0.000 1.044 254 L CB 0.532 42.640 42.059 0.083 0.000 1.434 254 L HN 0.475 nan 8.230 nan 0.000 0.533 255 D N 1.751 122.164 120.400 0.023 0.000 2.607 255 D HA 0.264 4.920 4.640 0.027 0.000 0.318 255 D C -2.193 174.104 176.300 -0.004 0.000 1.212 255 D CA -1.330 52.676 54.000 0.011 0.000 0.861 255 D CB 1.218 42.030 40.800 0.019 0.000 1.064 255 D HN 0.075 nan 8.370 nan 0.000 0.500 256 P HA 0.498 nan 4.420 nan 0.000 0.284 256 P C -2.785 174.483 177.300 -0.054 0.000 1.287 256 P CA -1.763 61.320 63.100 -0.028 0.000 0.824 256 P CB 0.296 31.972 31.700 -0.040 0.000 1.180 257 P HA 0.053 nan 4.420 nan 0.000 0.267 257 P C 0.103 177.223 177.300 -0.299 0.000 1.201 257 P CA 0.473 63.529 63.100 -0.073 0.000 0.775 257 P CB 0.055 31.765 31.700 0.017 0.000 0.854 258 M N 1.627 120.775 119.600 -0.753 0.000 2.238 258 M HA 0.389 4.885 4.480 0.027 0.000 0.347 258 M C 0.996 176.957 176.300 -0.565 0.000 1.173 258 M CA 0.465 55.234 55.300 -0.884 0.000 1.147 258 M CB -0.111 31.531 32.600 -1.597 0.000 1.547 258 M HN 0.502 nan 8.290 nan 0.000 0.455 259 G N 1.378 109.961 108.800 -0.363 0.000 3.135 259 G HA2 0.411 4.387 3.960 0.027 0.000 0.278 259 G HA3 0.411 4.387 3.960 0.027 0.000 0.278 259 G C -0.047 174.712 174.900 -0.235 0.000 1.302 259 G CA -0.424 44.517 45.100 -0.266 0.000 0.880 259 G HN 0.524 nan 8.290 nan 0.000 0.574 260 D N 0.143 120.411 120.400 -0.221 0.000 2.104 260 D HA -0.117 4.539 4.640 0.027 0.000 0.194 260 D C 2.694 178.898 176.300 -0.160 0.000 0.994 260 D CA 1.768 55.632 54.000 -0.227 0.000 0.830 260 D CB -0.470 40.192 40.800 -0.230 0.000 0.959 260 D HN 0.387 nan 8.370 nan 0.000 0.452 261 A N 0.787 123.526 122.820 -0.136 0.000 1.940 261 A HA -0.228 4.108 4.320 0.027 0.000 0.219 261 A C 2.089 179.641 177.584 -0.054 0.000 1.176 261 A CA 1.771 53.747 52.037 -0.101 0.000 0.631 261 A CB -0.472 18.474 19.000 -0.091 0.000 0.814 261 A HN 0.108 nan 8.150 nan 0.000 0.446 262 E N -1.206 118.962 120.200 -0.053 0.000 2.072 262 E HA -0.104 4.262 4.350 0.027 0.000 0.191 262 E C 1.719 178.377 176.600 0.097 0.000 0.985 262 E CA 1.352 57.741 56.400 -0.018 0.000 0.801 262 E CB -0.437 29.154 29.700 -0.181 0.000 0.750 262 E HN 0.807 nan 8.360 nan 0.000 0.452 263 Y N 0.268 120.504 120.300 -0.106 0.000 2.220 263 Y HA -0.090 4.477 4.550 0.027 0.000 0.291 263 Y C 2.024 177.946 175.900 0.036 0.000 1.129 263 Y CA 0.619 58.727 58.100 0.014 0.000 1.161 263 Y CB -0.028 38.338 38.460 -0.156 0.000 0.997 263 Y HN -0.022 nan 8.280 nan 0.000 0.522 264 L N -0.765 120.487 121.223 0.049 0.000 2.042 264 L HA -0.289 4.067 4.340 0.027 0.000 0.210 264 L C 2.703 179.628 176.870 0.092 0.000 1.076 264 L CA 1.198 56.034 54.840 -0.007 0.000 0.749 264 L CB -0.822 41.145 42.059 -0.152 0.000 0.893 264 L HN 0.233 nan 8.230 nan 0.000 0.432 265 A N -0.106 122.753 122.820 0.065 0.000 1.933 265 A HA -0.157 4.179 4.320 0.027 0.000 0.218 265 A C 2.518 180.153 177.584 0.085 0.000 1.175 265 A CA 1.693 53.769 52.037 0.065 0.000 0.628 265 A CB -0.668 18.356 19.000 0.039 0.000 0.814 265 A HN 0.414 nan 8.150 nan 0.000 0.444 266 A N -1.450 121.442 122.820 0.120 0.000 1.930 266 A HA 0.021 4.357 4.320 0.027 0.000 0.217 266 A C 1.927 179.554 177.584 0.072 0.000 1.175 266 A CA 1.423 53.496 52.037 0.060 0.000 0.627 266 A CB -0.660 18.367 19.000 0.044 0.000 0.815 266 A HN 0.439 nan 8.150 nan 0.000 0.443 267 F N -0.215 119.730 119.950 -0.008 0.000 2.146 267 F HA -0.062 4.481 4.527 0.027 0.000 0.298 267 F C 2.430 178.231 175.800 0.002 0.000 1.096 267 F CA 1.645 59.653 58.000 0.014 0.000 1.275 267 F CB -0.279 38.764 39.000 0.072 0.000 1.008 267 F HN 0.189 nan 8.300 nan 0.000 0.480 268 R N -0.174 120.435 120.500 0.181 0.000 2.081 268 R HA -0.150 4.207 4.340 0.027 0.000 0.235 268 R C 2.120 178.433 176.300 0.022 0.000 1.131 268 R CA 2.146 58.304 56.100 0.097 0.000 0.960 268 R CB -0.411 29.939 30.300 0.083 0.000 0.856 268 R HN 0.404 nan 8.270 nan 0.000 0.436 269 T N -3.496 111.055 114.554 -0.005 0.000 3.039 269 T HA 0.121 4.487 4.350 0.027 0.000 0.250 269 T C 1.626 176.270 174.700 -0.094 0.000 1.052 269 T CA 0.569 62.645 62.100 -0.039 0.000 1.125 269 T CB 0.420 69.269 68.868 -0.031 0.000 0.908 269 T HN 0.054 nan 8.240 nan 0.000 0.473 270 V N 0.400 120.227 119.914 -0.144 0.000 2.950 270 V HA 0.173 4.310 4.120 0.027 0.000 0.231 270 V C 2.672 178.568 176.094 -0.330 0.000 1.205 270 V CA 0.302 62.462 62.300 -0.235 0.000 1.239 270 V CB 0.034 31.705 31.823 -0.255 0.000 1.050 270 V HN 0.259 nan 8.190 nan 0.000 0.498 271 V N 0.152 119.843 119.914 -0.372 0.000 2.244 271 V HA -0.215 3.921 4.120 0.027 0.000 0.244 271 V C 2.549 178.398 176.094 -0.407 0.000 1.042 271 V CA 1.966 63.956 62.300 -0.516 0.000 1.006 271 V CB -0.571 30.694 31.823 -0.929 0.000 0.641 271 V HN 0.365 nan 8.190 nan 0.000 0.446 272 M N -0.688 118.739 119.600 -0.287 0.000 2.132 272 M HA -0.018 4.478 4.480 0.027 0.000 0.263 272 M C 0.095 176.321 176.300 -0.123 0.000 1.065 272 M CA 1.727 56.941 55.300 -0.142 0.000 1.122 272 M CB -2.479 30.118 32.600 -0.005 0.000 1.365 272 M HN 0.268 nan 8.290 nan 0.000 0.411 273 P HA -0.089 nan 4.420 nan 0.000 0.215 273 P C 1.850 179.043 177.300 -0.178 0.000 1.157 273 P CA 1.299 64.334 63.100 -0.109 0.000 0.868 273 P CB -0.113 31.530 31.700 -0.096 0.000 0.788 274 I N -0.744 119.610 120.570 -0.360 0.000 2.226 274 I HA -0.242 3.944 4.170 0.027 0.000 0.245 274 I C 2.338 178.151 176.117 -0.506 0.000 1.100 274 I CA 1.522 62.408 61.300 -0.689 0.000 1.374 274 I CB -0.817 36.527 38.000 -1.093 0.000 1.057 274 I HN -0.092 nan 8.210 nan 0.000 0.413 275 A N 0.143 122.762 122.820 -0.335 0.000 1.902 275 A HA -0.182 4.155 4.320 0.027 0.000 0.217 275 A C 2.483 180.078 177.584 0.018 0.000 1.181 275 A CA 2.121 54.072 52.037 -0.143 0.000 0.623 275 A CB -0.668 18.244 19.000 -0.146 0.000 0.818 275 A HN 0.390 nan 8.150 nan 0.000 0.443 276 S N -0.685 115.008 115.700 -0.013 0.000 2.368 276 S HA -0.177 4.310 4.470 0.027 0.000 0.225 276 S C 1.935 176.587 174.600 0.086 0.000 1.030 276 S CA 1.410 59.632 58.200 0.037 0.000 0.999 276 S CB -0.276 62.936 63.200 0.019 0.000 0.844 276 S HN 0.754 nan 8.310 nan 0.000 0.459 277 E N 0.268 120.533 120.200 0.108 0.000 2.051 277 E HA -0.186 4.180 4.350 0.027 0.000 0.192 277 E C 1.821 178.617 176.600 0.327 0.000 0.991 277 E CA 1.069 57.602 56.400 0.221 0.000 0.799 277 E CB -0.208 29.691 29.700 0.331 0.000 0.748 277 E HN 0.480 nan 8.360 nan 0.000 0.449 278 F N 1.019 121.102 119.950 0.222 0.000 2.134 278 F HA -0.037 4.507 4.527 0.027 0.000 0.299 278 F C 0.908 176.798 175.800 0.149 0.000 1.097 278 F CA 1.446 59.613 58.000 0.279 0.000 1.264 278 F CB -0.276 38.857 39.000 0.223 0.000 1.001 278 F HN 0.099 nan 8.300 nan 0.000 0.479 279 A N 0.319 123.200 122.820 0.103 0.000 2.360 279 A HA -0.163 4.173 4.320 0.027 0.000 0.289 279 A C -2.329 175.183 177.584 -0.120 0.000 1.437 279 A CA 0.335 52.362 52.037 -0.016 0.000 0.734 279 A CB -2.675 16.300 19.000 -0.042 0.000 1.145 279 A HN 0.342 nan 8.150 nan 0.000 0.374 280 P HA 0.251 nan 4.420 nan 0.000 0.274 280 P C 0.200 177.495 177.300 -0.010 0.000 1.237 280 P CA -0.074 63.047 63.100 0.035 0.000 0.793 280 P CB 0.699 32.538 31.700 0.232 0.000 0.977 281 D N -0.299 120.086 120.400 -0.025 0.000 2.271 281 D HA 0.066 4.723 4.640 0.027 0.000 0.206 281 D C 0.374 176.669 176.300 -0.007 0.000 0.967 281 D CA 1.101 55.086 54.000 -0.025 0.000 0.867 281 D CB 0.419 41.193 40.800 -0.043 0.000 0.960 281 D HN 0.112 nan 8.370 nan 0.000 0.509 282 V N 0.853 120.768 119.914 0.002 0.000 2.888 282 V HA 0.281 4.418 4.120 0.027 0.000 0.309 282 V C -0.459 175.641 176.094 0.009 0.000 1.114 282 V CA -0.891 61.405 62.300 -0.005 0.000 0.940 282 V CB 3.085 34.884 31.823 -0.040 0.000 1.021 282 V HN -0.287 nan 8.190 nan 0.000 0.426 283 V N 5.149 125.065 119.914 0.003 0.000 2.417 283 V HA 0.557 4.693 4.120 0.027 0.000 0.291 283 V C -0.398 175.673 176.094 -0.038 0.000 1.024 283 V CA -0.478 61.817 62.300 -0.008 0.000 0.861 283 V CB 1.569 33.398 31.823 0.010 0.000 0.985 283 V HN 0.620 nan 8.190 nan 0.000 0.436 284 L N 5.062 126.246 121.223 -0.064 0.000 2.329 284 L HA 0.726 5.082 4.340 0.027 0.000 0.279 284 L C -0.798 175.984 176.870 -0.146 0.000 1.014 284 L CA -0.877 53.909 54.840 -0.090 0.000 0.814 284 L CB 2.137 44.153 42.059 -0.071 0.000 1.257 284 L HN 0.343 nan 8.230 nan 0.000 0.424 285 V N 1.261 121.043 119.914 -0.221 0.000 2.407 285 V HA 0.227 4.363 4.120 0.027 0.000 0.291 285 V C 0.168 176.018 176.094 -0.406 0.000 1.018 285 V CA -0.474 61.592 62.300 -0.390 0.000 0.842 285 V CB 1.688 33.147 31.823 -0.607 0.000 0.996 285 V HN 0.769 nan 8.190 nan 0.000 0.426 286 S N 3.418 118.906 115.700 -0.353 0.000 2.700 286 S HA 0.120 4.606 4.470 0.027 0.000 0.321 286 S C 0.701 174.994 174.600 -0.512 0.000 1.161 286 S CA -0.357 57.641 58.200 -0.337 0.000 1.078 286 S CB -0.019 63.072 63.200 -0.181 0.000 1.302 286 S HN 0.883 nan 8.310 nan 0.000 0.540 287 S N 2.388 117.749 115.700 -0.566 0.000 3.170 287 S HA 0.456 4.942 4.470 0.027 0.000 0.257 287 S C 0.567 174.802 174.600 -0.609 0.000 1.284 287 S CA -0.977 56.857 58.200 -0.610 0.000 0.973 287 S CB 0.606 63.528 63.200 -0.464 0.000 1.330 287 S HN 0.615 nan 8.310 nan 0.000 0.493 288 G N 0.495 109.096 108.800 -0.331 0.000 2.448 288 G HA2 0.566 4.542 3.960 0.027 0.000 0.285 288 G HA3 0.566 4.542 3.960 0.027 0.000 0.285 288 G C -0.391 174.338 174.900 -0.284 0.000 1.176 288 G CA -0.889 44.045 45.100 -0.277 0.000 0.852 288 G HN 0.672 nan 8.290 nan 0.000 0.530 289 F N -0.103 119.815 119.950 -0.053 0.000 2.764 289 F HA 0.139 4.681 4.527 0.025 0.000 0.310 289 F C 1.197 176.789 175.800 -0.347 0.000 1.124 289 F CA -0.644 57.180 58.000 -0.293 0.000 1.252 289 F CB 1.002 39.841 39.000 -0.268 0.000 1.010 289 F HN 0.477 nan 8.300 nan 0.000 0.518 290 D N 0.366 120.637 120.400 -0.214 0.000 2.371 290 D HA -0.084 4.572 4.640 0.027 0.000 0.221 290 D C 1.796 177.899 176.300 -0.327 0.000 0.986 290 D CA 0.586 54.195 54.000 -0.652 0.000 0.899 290 D CB -0.238 40.460 40.800 -0.169 0.000 0.902 290 D HN 0.228 nan 8.370 nan 0.000 0.530 291 A N 0.352 123.162 122.820 -0.016 0.000 2.169 291 A HA 0.182 4.518 4.320 0.027 0.000 0.212 291 A C 1.046 178.720 177.584 0.149 0.000 1.153 291 A CA -0.148 51.958 52.037 0.115 0.000 0.756 291 A CB -0.120 18.998 19.000 0.196 0.000 0.813 291 A HN 0.148 nan 8.150 nan 0.000 0.471 292 V N 1.164 121.179 119.914 0.168 0.000 2.715 292 V HA 0.031 4.167 4.120 0.027 0.000 0.299 292 V C 0.717 176.963 176.094 0.254 0.000 1.054 292 V CA -0.509 61.921 62.300 0.216 0.000 1.077 292 V CB 0.948 32.877 31.823 0.177 0.000 0.972 292 V HN 0.623 nan 8.190 nan 0.000 0.484 293 E N 2.302 122.578 120.200 0.125 0.000 2.502 293 E HA 0.269 4.635 4.350 0.027 0.000 0.261 293 E C 1.104 177.729 176.600 0.040 0.000 0.974 293 E CA 0.987 57.436 56.400 0.081 0.000 0.936 293 E CB 0.206 29.920 29.700 0.023 0.000 0.926 293 E HN 1.006 nan 8.360 nan 0.000 0.459 294 G N 3.694 112.500 108.800 0.010 0.000 2.211 294 G HA2 -0.201 3.776 3.960 0.027 0.000 0.201 294 G HA3 -0.201 3.776 3.960 0.027 0.000 0.201 294 G C -0.525 174.246 174.900 -0.214 0.000 0.997 294 G CA -0.047 44.989 45.100 -0.108 0.000 0.652 294 G HN 0.696 nan 8.290 nan 0.000 0.500 295 H N 2.326 121.398 119.070 0.003 0.000 2.597 295 H HA 0.495 5.067 4.556 0.026 0.000 0.303 295 H C -2.119 173.277 175.328 0.114 0.000 1.057 295 H CA -1.270 54.790 56.048 0.021 0.000 1.261 295 H CB 1.643 31.382 29.762 -0.038 0.000 1.397 295 H HN 0.180 nan 8.280 nan 0.000 0.461 296 P HA -0.036 nan 4.420 nan 0.000 0.274 296 P C 0.988 178.416 177.300 0.214 0.000 1.231 296 P CA -0.293 62.920 63.100 0.188 0.000 0.790 296 P CB 1.199 32.990 31.700 0.152 0.000 0.951 297 T N 2.467 117.124 114.554 0.171 0.000 2.918 297 T HA -0.179 4.187 4.350 0.027 0.000 0.249 297 T C -0.741 174.112 174.700 0.255 0.000 1.040 297 T CA 2.849 65.054 62.100 0.175 0.000 1.160 297 T CB -1.459 67.489 68.868 0.134 0.000 0.819 297 T HN 0.594 nan 8.240 nan 0.000 0.495 298 P HA 0.253 nan 4.420 nan 0.000 0.221 298 P C 0.798 178.316 177.300 0.365 0.000 1.152 298 P CA 0.522 63.815 63.100 0.322 0.000 0.851 298 P CB -0.038 31.757 31.700 0.159 0.000 0.833 299 L N -0.277 121.144 121.223 0.331 0.000 2.998 299 L HA 0.531 4.887 4.340 0.027 0.000 0.234 299 L C 1.068 178.248 176.870 0.518 0.000 1.350 299 L CA -0.127 54.973 54.840 0.433 0.000 1.202 299 L CB -0.616 41.663 42.059 0.367 0.000 1.583 299 L HN 0.167 nan 8.230 nan 0.000 0.456 300 G N -0.858 108.203 108.800 0.435 0.000 2.295 300 G HA2 0.283 4.259 3.960 0.027 0.000 0.155 300 G HA3 0.283 4.259 3.960 0.027 0.000 0.155 300 G C 0.281 175.242 174.900 0.102 0.000 1.307 300 G CA 0.028 45.267 45.100 0.231 0.000 1.140 300 G HN 0.314 nan 8.290 nan 0.000 0.470 301 G N -1.664 107.198 108.800 0.104 0.000 2.255 301 G HA2 -0.104 3.872 3.960 0.027 0.000 0.196 301 G HA3 -0.104 3.872 3.960 0.027 0.000 0.196 301 G C 0.401 175.429 174.900 0.213 0.000 0.998 301 G CA 0.495 45.651 45.100 0.093 0.000 0.656 301 G HN 1.071 nan 8.290 nan 0.000 0.490 302 Y N 0.207 120.513 120.300 0.011 0.000 2.432 302 Y HA 0.516 5.083 4.550 0.028 0.000 0.322 302 Y C 0.720 176.602 175.900 -0.029 0.000 1.246 302 Y CA -0.986 57.088 58.100 -0.044 0.000 1.268 302 Y CB 1.216 39.622 38.460 -0.090 0.000 1.276 302 Y HN -0.011 nan 8.280 nan 0.000 0.499 303 N N 1.730 120.472 118.700 0.070 0.000 2.416 303 N HA 0.185 4.941 4.740 0.027 0.000 0.267 303 N C -0.988 174.488 175.510 -0.057 0.000 1.294 303 N CA -0.161 52.893 53.050 0.006 0.000 0.891 303 N CB 0.215 38.687 38.487 -0.025 0.000 1.238 303 N HN 0.377 nan 8.380 nan 0.000 0.508 304 L N 0.977 122.150 121.223 -0.082 0.000 2.483 304 L HA 0.061 4.417 4.340 0.027 0.000 0.275 304 L C 1.215 178.058 176.870 -0.046 0.000 1.220 304 L CA 0.331 55.083 54.840 -0.147 0.000 0.833 304 L CB 0.277 42.188 42.059 -0.247 0.000 1.102 304 L HN 0.168 nan 8.230 nan 0.000 0.490 305 S N 0.922 116.573 115.700 -0.082 0.000 2.616 305 S HA 0.599 5.085 4.470 0.027 0.000 0.277 305 S C 0.957 175.577 174.600 0.032 0.000 1.234 305 S CA -0.298 57.878 58.200 -0.039 0.000 1.028 305 S CB 1.491 64.645 63.200 -0.077 0.000 0.988 305 S HN 0.709 nan 8.310 nan 0.000 0.522 306 A N 2.091 124.923 122.820 0.021 0.000 1.902 306 A HA -0.106 4.230 4.320 0.027 0.000 0.217 306 A C 2.235 179.835 177.584 0.027 0.000 1.181 306 A CA 1.588 53.633 52.037 0.013 0.000 0.623 306 A CB -0.885 18.051 19.000 -0.106 0.000 0.818 306 A HN 0.960 nan 8.150 nan 0.000 0.443 307 R N -0.686 119.800 120.500 -0.023 0.000 2.117 307 R HA -0.217 4.139 4.340 0.027 0.000 0.243 307 R C 2.265 178.541 176.300 -0.039 0.000 1.143 307 R CA 1.831 57.913 56.100 -0.029 0.000 0.968 307 R CB -0.834 29.439 30.300 -0.046 0.000 0.863 307 R HN 0.614 nan 8.270 nan 0.000 0.444 308 C N 0.133 119.364 119.300 -0.114 0.000 2.425 308 C HA -0.086 4.390 4.460 0.027 0.000 0.277 308 C C 2.331 177.116 174.990 -0.342 0.000 1.280 308 C CA 0.533 59.394 59.018 -0.261 0.000 1.744 308 C CB -1.334 26.161 27.740 -0.409 0.000 1.989 308 C HN 0.582 nan 8.230 nan 0.000 0.491 309 F N 1.309 121.115 119.950 -0.240 0.000 2.216 309 F HA 0.076 4.621 4.527 0.030 0.000 0.300 309 F C 2.532 178.263 175.800 -0.116 0.000 1.085 309 F CA 1.583 59.404 58.000 -0.298 0.000 1.326 309 F CB -0.931 37.945 39.000 -0.207 0.000 1.027 309 F HN 0.340 nan 8.300 nan 0.000 0.497 310 G N -1.088 107.776 108.800 0.106 0.000 2.446 310 G HA2 -0.355 3.621 3.960 0.027 0.000 0.217 310 G HA3 -0.355 3.621 3.960 0.027 0.000 0.217 310 G C 1.570 176.513 174.900 0.072 0.000 1.168 310 G CA 0.932 46.091 45.100 0.098 0.000 0.771 310 G HN 0.397 nan 8.290 nan 0.000 0.551 311 Y N 0.955 121.199 120.300 -0.094 0.000 2.145 311 Y HA -0.034 4.532 4.550 0.026 0.000 0.286 311 Y C 2.724 178.529 175.900 -0.158 0.000 1.145 311 Y CA 1.336 59.365 58.100 -0.118 0.000 1.148 311 Y CB -0.108 38.252 38.460 -0.165 0.000 0.981 311 Y HN 0.088 nan 8.280 nan 0.000 0.507 312 L N -1.121 120.032 121.223 -0.117 0.000 2.046 312 L HA -0.255 4.101 4.340 0.027 0.000 0.208 312 L C 2.285 179.217 176.870 0.104 0.000 1.077 312 L CA 1.814 56.444 54.840 -0.350 0.000 0.747 312 L CB -1.033 40.504 42.059 -0.870 0.000 0.896 312 L HN 0.228 nan 8.230 nan 0.000 0.432 313 T N -0.537 114.154 114.554 0.229 0.000 2.708 313 T HA -0.249 4.118 4.350 0.027 0.000 0.266 313 T C 1.935 176.757 174.700 0.203 0.000 1.037 313 T CA 1.522 63.855 62.100 0.388 0.000 1.146 313 T CB -0.127 68.979 68.868 0.397 0.000 0.865 313 T HN 0.234 nan 8.240 nan 0.000 0.435 314 K N 0.734 121.175 120.400 0.068 0.000 2.103 314 K HA -0.158 4.178 4.320 0.027 0.000 0.207 314 K C 2.474 179.063 176.600 -0.019 0.000 1.048 314 K CA 1.292 57.567 56.287 -0.020 0.000 0.930 314 K CB -0.059 32.353 32.500 -0.147 0.000 0.716 314 K HN 0.404 nan 8.250 nan 0.000 0.444 315 Q N 0.315 120.106 119.800 -0.015 0.000 2.020 315 Q HA -0.161 4.196 4.340 0.027 0.000 0.202 315 Q C 2.217 178.320 176.000 0.172 0.000 0.982 315 Q CA 1.640 57.493 55.803 0.083 0.000 0.838 315 Q CB -0.133 28.729 28.738 0.207 0.000 0.899 315 Q HN 0.370 nan 8.270 nan 0.000 0.423 316 L N -0.039 121.342 121.223 0.263 0.000 2.191 316 L HA -0.164 4.192 4.340 0.027 0.000 0.212 316 L C 2.350 179.301 176.870 0.136 0.000 1.103 316 L CA 0.751 55.725 54.840 0.224 0.000 0.769 316 L CB -0.340 41.889 42.059 0.284 0.000 0.908 316 L HN 0.329 nan 8.230 nan 0.000 0.438 317 M N -0.436 119.235 119.600 0.118 0.000 2.446 317 M HA -0.089 4.407 4.480 0.027 0.000 0.263 317 M C 2.006 178.342 176.300 0.060 0.000 1.066 317 M CA 1.341 56.689 55.300 0.080 0.000 1.087 317 M CB -0.505 32.136 32.600 0.067 0.000 1.406 317 M HN 0.306 nan 8.290 nan 0.000 0.459 318 G N 0.241 109.075 108.800 0.058 0.000 2.744 318 G HA2 0.155 4.131 3.960 0.027 0.000 0.211 318 G HA3 0.155 4.131 3.960 0.027 0.000 0.211 318 G C 0.510 175.439 174.900 0.049 0.000 1.143 318 G CA 0.053 45.181 45.100 0.046 0.000 0.788 318 G HN 0.263 nan 8.290 nan 0.000 0.534 319 L N -1.346 119.911 121.223 0.057 0.000 2.352 319 L HA 0.583 4.939 4.340 0.027 0.000 0.269 319 L C 1.344 178.243 176.870 0.048 0.000 1.034 319 L CA -0.350 54.522 54.840 0.053 0.000 0.806 319 L CB 1.629 43.724 42.059 0.060 0.000 1.244 319 L HN 0.114 nan 8.230 nan 0.000 0.447 320 A N 1.501 124.346 122.820 0.040 0.000 2.826 320 A HA -0.122 4.214 4.320 0.027 0.000 0.274 320 A C 1.346 178.952 177.584 0.037 0.000 1.443 320 A CA 1.016 53.073 52.037 0.032 0.000 0.833 320 A CB -2.235 16.785 19.000 0.033 0.000 1.023 320 A HN 1.800 nan 8.150 nan 0.000 0.600 321 G N -2.511 106.314 108.800 0.040 0.000 2.166 321 G HA2 0.215 4.191 3.960 0.027 0.000 0.260 321 G HA3 0.215 4.191 3.960 0.027 0.000 0.260 321 G C 1.204 176.143 174.900 0.066 0.000 0.986 321 G CA 1.037 46.167 45.100 0.051 0.000 0.683 321 G HN 2.940 nan 8.290 nan 0.000 0.527 322 G N -1.476 107.359 108.800 0.057 0.000 2.157 322 G HA2 -0.247 3.730 3.960 0.027 0.000 0.239 322 G HA3 -0.247 3.730 3.960 0.027 0.000 0.239 322 G C 0.358 175.288 174.900 0.049 0.000 0.982 322 G CA 0.636 45.769 45.100 0.055 0.000 0.650 322 G HN 1.003 nan 8.290 nan 0.000 0.527 323 R N 0.302 120.832 120.500 0.049 0.000 2.609 323 R HA 0.527 4.883 4.340 0.027 0.000 0.271 323 R C -0.051 176.263 176.300 0.024 0.000 1.403 323 R CA 0.121 56.243 56.100 0.037 0.000 1.138 323 R CB 0.100 30.419 30.300 0.031 0.000 1.142 323 R HN 0.483 nan 8.270 nan 0.000 0.559 324 I N 1.644 122.229 120.570 0.026 0.000 2.582 324 I HA 0.359 4.545 4.170 0.027 0.000 0.292 324 I C -1.250 174.879 176.117 0.020 0.000 1.066 324 I CA -1.040 60.273 61.300 0.023 0.000 1.053 324 I CB 2.111 40.140 38.000 0.049 0.000 1.241 324 I HN 0.073 nan 8.210 nan 0.000 0.421 325 V N 7.560 127.469 119.914 -0.008 0.000 2.531 325 V HA 0.446 4.582 4.120 0.027 0.000 0.301 325 V C -0.275 175.761 176.094 -0.096 0.000 1.034 325 V CA -0.611 61.676 62.300 -0.022 0.000 0.865 325 V CB 1.914 33.727 31.823 -0.016 0.000 0.995 325 V HN 0.504 nan 8.190 nan 0.000 0.424 326 L N 4.050 125.186 121.223 -0.144 0.000 2.307 326 L HA 0.862 5.218 4.340 0.027 0.000 0.282 326 L C 0.217 176.767 176.870 -0.533 0.000 1.051 326 L CA -0.487 54.147 54.840 -0.344 0.000 0.804 326 L CB 1.627 43.497 42.059 -0.315 0.000 1.197 326 L HN 0.715 nan 8.230 nan 0.000 0.431 327 A N 3.431 125.965 122.820 -0.476 0.000 2.330 327 A HA 0.557 4.893 4.320 0.027 0.000 0.313 327 A C -0.761 176.573 177.584 -0.417 0.000 1.124 327 A CA -0.599 51.198 52.037 -0.400 0.000 0.774 327 A CB 1.440 20.316 19.000 -0.207 0.000 1.198 327 A HN 0.621 nan 8.150 nan 0.000 0.465 328 L N 2.310 123.328 121.223 -0.342 0.000 2.499 328 L HA 0.171 4.527 4.340 0.027 0.000 0.273 328 L C 0.696 177.465 176.870 -0.167 0.000 1.195 328 L CA 1.076 55.799 54.840 -0.196 0.000 0.882 328 L CB 0.047 42.153 42.059 0.079 0.000 1.133 328 L HN 0.844 nan 8.230 nan 0.000 0.483 329 E N 3.200 123.263 120.200 -0.228 0.000 3.770 329 E HA 0.398 4.764 4.350 0.027 0.000 0.331 329 E C 0.252 176.808 176.600 -0.073 0.000 0.714 329 E CA 0.160 56.435 56.400 -0.208 0.000 1.547 329 E CB -0.570 28.856 29.700 -0.457 0.000 2.420 329 E HN 0.702 nan 8.360 nan 0.000 0.501 330 G N -0.808 107.969 108.800 -0.038 0.000 2.510 330 G HA2 0.476 4.452 3.960 0.027 0.000 0.280 330 G HA3 0.476 4.452 3.960 0.027 0.000 0.280 330 G C -0.010 174.951 174.900 0.101 0.000 1.386 330 G CA 0.179 45.348 45.100 0.115 0.000 1.047 330 G HN 0.548 nan 8.290 nan 0.000 0.527 331 G N -2.399 106.491 108.800 0.151 0.000 2.784 331 G HA2 0.341 4.317 3.960 0.027 0.000 0.686 331 G HA3 0.341 4.317 3.960 0.027 0.000 0.686 331 G C -0.236 174.841 174.900 0.294 0.000 1.156 331 G CA 0.657 45.820 45.100 0.105 0.000 0.757 331 G HN 1.946 nan 8.290 nan 0.000 0.642 332 H N -0.535 118.808 119.070 0.455 0.000 3.678 332 H HA 0.355 4.927 4.556 0.027 0.000 0.246 332 H C 0.585 175.992 175.328 0.132 0.000 1.016 332 H CA 0.375 56.562 56.048 0.231 0.000 1.104 332 H CB 0.070 29.923 29.762 0.151 0.000 1.449 332 H HN 0.652 nan 8.280 nan 0.000 0.606 333 D N 1.575 121.878 120.400 -0.162 0.000 2.382 333 D HA 0.028 4.685 4.640 0.027 0.000 0.259 333 D C 1.145 177.410 176.300 -0.058 0.000 1.224 333 D CA -0.005 53.871 54.000 -0.207 0.000 0.894 333 D CB 0.842 41.303 40.800 -0.566 0.000 1.127 333 D HN 0.344 nan 8.370 nan 0.000 0.487 334 L N 2.819 124.038 121.223 -0.007 0.000 2.046 334 L HA -0.154 4.202 4.340 0.027 0.000 0.208 334 L C 2.346 179.208 176.870 -0.015 0.000 1.077 334 L CA 1.012 55.862 54.840 0.017 0.000 0.747 334 L CB -0.580 41.494 42.059 0.025 0.000 0.896 334 L HN 0.527 nan 8.230 nan 0.000 0.432 335 T N -0.006 114.524 114.554 -0.041 0.000 2.684 335 T HA -0.197 4.170 4.350 0.027 0.000 0.267 335 T C 2.020 176.676 174.700 -0.072 0.000 1.036 335 T CA 1.432 63.499 62.100 -0.055 0.000 1.148 335 T CB -0.260 68.573 68.868 -0.057 0.000 0.863 335 T HN 0.452 nan 8.240 nan 0.000 0.436 336 A N 1.910 124.682 122.820 -0.079 0.000 1.877 336 A HA -0.052 4.284 4.320 0.027 0.000 0.216 336 A C 2.352 179.880 177.584 -0.092 0.000 1.186 336 A CA 1.725 53.722 52.037 -0.066 0.000 0.620 336 A CB -0.824 18.158 19.000 -0.031 0.000 0.822 336 A HN 0.727 nan 8.150 nan 0.000 0.443 337 I N -2.862 117.697 120.570 -0.018 0.000 2.439 337 I HA -0.167 4.019 4.170 0.027 0.000 0.251 337 I C 2.225 178.268 176.117 -0.124 0.000 1.139 337 I CA 1.453 62.742 61.300 -0.018 0.000 1.438 337 I CB -0.789 37.339 38.000 0.213 0.000 1.085 337 I HN 0.250 nan 8.210 nan 0.000 0.427 338 C N 1.764 121.013 119.300 -0.085 0.000 2.476 338 C HA -0.095 4.381 4.460 0.027 0.000 0.278 338 C C 2.428 177.313 174.990 -0.175 0.000 1.274 338 C CA 1.023 59.977 59.018 -0.105 0.000 1.713 338 C CB -1.037 26.663 27.740 -0.066 0.000 2.039 338 C HN 0.563 nan 8.230 nan 0.000 0.484 339 D N 1.164 121.461 120.400 -0.171 0.000 2.116 339 D HA -0.121 4.535 4.640 0.027 0.000 0.193 339 D C 2.258 178.400 176.300 -0.264 0.000 0.998 339 D CA 1.906 55.799 54.000 -0.178 0.000 0.836 339 D CB -0.510 40.207 40.800 -0.138 0.000 0.951 339 D HN 0.510 nan 8.370 nan 0.000 0.449 340 A N 0.294 122.847 122.820 -0.444 0.000 1.898 340 A HA -0.115 4.221 4.320 0.027 0.000 0.216 340 A C 2.437 179.583 177.584 -0.729 0.000 1.181 340 A CA 1.739 53.321 52.037 -0.758 0.000 0.620 340 A CB -0.564 17.498 19.000 -1.565 0.000 0.819 340 A HN 0.156 nan 8.150 nan 0.000 0.442 341 S N -0.609 114.705 115.700 -0.644 0.000 2.370 341 S HA -0.197 4.289 4.470 0.027 0.000 0.226 341 S C 1.965 176.355 174.600 -0.350 0.000 1.033 341 S CA 1.465 59.430 58.200 -0.392 0.000 1.011 341 S CB -0.294 62.743 63.200 -0.272 0.000 0.852 341 S HN 0.735 nan 8.310 nan 0.000 0.457 342 E N 1.190 121.229 120.200 -0.268 0.000 2.058 342 E HA -0.176 4.190 4.350 0.027 0.000 0.194 342 E C 2.177 178.695 176.600 -0.136 0.000 0.997 342 E CA 1.082 57.365 56.400 -0.195 0.000 0.801 342 E CB -0.264 29.340 29.700 -0.159 0.000 0.746 342 E HN 0.474 nan 8.360 nan 0.000 0.450 343 A N 0.489 123.237 122.820 -0.120 0.000 1.902 343 A HA -0.208 4.128 4.320 0.027 0.000 0.217 343 A C 2.499 180.096 177.584 0.022 0.000 1.181 343 A CA 1.540 53.549 52.037 -0.046 0.000 0.623 343 A CB -0.929 18.050 19.000 -0.034 0.000 0.818 343 A HN 0.531 nan 8.150 nan 0.000 0.443 344 C N -1.412 117.927 119.300 0.065 0.000 2.453 344 C HA -0.030 4.446 4.460 0.027 0.000 0.277 344 C C 2.756 177.837 174.990 0.152 0.000 1.262 344 C CA 0.963 60.117 59.018 0.227 0.000 1.718 344 C CB -1.195 26.854 27.740 0.515 0.000 2.031 344 C HN 0.456 nan 8.230 nan 0.000 0.480 345 V N 0.847 120.761 119.914 -0.000 0.000 2.343 345 V HA -0.201 3.935 4.120 0.027 0.000 0.247 345 V C 2.497 178.588 176.094 -0.005 0.000 1.051 345 V CA 2.330 64.617 62.300 -0.022 0.000 1.036 345 V CB -0.900 30.829 31.823 -0.155 0.000 0.654 345 V HN 0.551 nan 8.190 nan 0.000 0.451 346 S N 0.247 115.931 115.700 -0.027 0.000 2.374 346 S HA -0.238 4.248 4.470 0.027 0.000 0.227 346 S C 2.230 176.834 174.600 0.007 0.000 1.037 346 S CA 1.614 59.802 58.200 -0.020 0.000 1.024 346 S CB -0.540 62.641 63.200 -0.030 0.000 0.861 346 S HN 0.671 nan 8.310 nan 0.000 0.456 347 A N 1.435 124.276 122.820 0.034 0.000 1.877 347 A HA -0.023 4.313 4.320 0.027 0.000 0.216 347 A C 2.127 179.743 177.584 0.054 0.000 1.186 347 A CA 1.250 53.315 52.037 0.047 0.000 0.620 347 A CB -0.826 18.221 19.000 0.079 0.000 0.822 347 A HN 0.456 nan 8.150 nan 0.000 0.443 348 L N -0.747 120.525 121.223 0.082 0.000 2.079 348 L HA -0.188 4.168 4.340 0.027 0.000 0.210 348 L C 2.300 179.187 176.870 0.027 0.000 1.081 348 L CA 1.045 55.930 54.840 0.074 0.000 0.752 348 L CB -0.487 41.640 42.059 0.114 0.000 0.896 348 L HN 0.359 nan 8.230 nan 0.000 0.433 349 L N -0.473 120.760 121.223 0.015 0.000 2.552 349 L HA 0.024 4.380 4.340 0.027 0.000 0.227 349 L C 1.498 178.366 176.870 -0.004 0.000 1.146 349 L CA 0.637 55.474 54.840 -0.005 0.000 0.858 349 L CB -0.471 41.580 42.059 -0.013 0.000 0.969 349 L HN 0.529 nan 8.230 nan 0.000 0.451 350 G N -0.323 108.479 108.800 0.003 0.000 2.136 350 G HA2 -0.258 3.718 3.960 0.027 0.000 0.242 350 G HA3 -0.258 3.718 3.960 0.027 0.000 0.242 350 G C 0.034 174.934 174.900 -0.001 0.000 0.989 350 G CA -0.135 44.967 45.100 0.003 0.000 0.682 350 G HN 0.355 nan 8.290 nan 0.000 0.522 351 N N 0.833 119.530 118.700 -0.004 0.000 2.479 351 N HA 0.307 5.063 4.740 0.027 0.000 0.257 351 N C 0.450 175.956 175.510 -0.006 0.000 1.232 351 N CA 0.007 53.052 53.050 -0.008 0.000 0.920 351 N CB 0.703 39.181 38.487 -0.014 0.000 1.105 351 N HN 0.634 nan 8.380 nan 0.000 0.444 352 E N 1.574 121.770 120.200 -0.006 0.000 2.417 352 E HA 0.028 4.394 4.350 0.027 0.000 0.261 352 E C -0.472 176.126 176.600 -0.003 0.000 1.000 352 E CA -0.238 56.160 56.400 -0.004 0.000 0.919 352 E CB 0.404 30.102 29.700 -0.003 0.000 0.955 352 E HN 0.346 nan 8.360 nan 0.000 0.455 353 L N 4.044 125.269 121.223 0.003 0.000 2.395 353 L HA 0.159 4.515 4.340 0.027 0.000 0.269 353 L C 0.406 177.284 176.870 0.013 0.000 1.133 353 L CA -0.603 54.243 54.840 0.011 0.000 0.812 353 L CB 0.807 42.882 42.059 0.026 0.000 1.125 353 L HN 0.536 nan 8.230 nan 0.000 0.452 354 D N 3.252 123.655 120.400 0.005 0.000 2.434 354 D HA 0.084 4.740 4.640 0.027 0.000 0.252 354 D C -2.146 174.159 176.300 0.009 0.000 1.185 354 D CA -0.643 53.356 54.000 -0.002 0.000 0.886 354 D CB 0.705 41.496 40.800 -0.015 0.000 1.148 354 D HN 0.193 nan 8.370 nan 0.000 0.483 355 P HA 0.007 nan 4.420 nan 0.000 0.266 355 P C 0.173 177.464 177.300 -0.015 0.000 1.195 355 P CA -0.087 63.020 63.100 0.010 0.000 0.768 355 P CB 0.640 32.341 31.700 0.002 0.000 0.838 356 L N 4.937 126.141 121.223 -0.033 0.000 2.461 356 L HA 0.191 4.547 4.340 0.027 0.000 0.272 356 L C -1.713 175.113 176.870 -0.072 0.000 1.197 356 L CA -1.697 53.092 54.840 -0.085 0.000 0.836 356 L CB -0.386 41.570 42.059 -0.171 0.000 1.105 356 L HN 0.277 nan 8.230 nan 0.000 0.477 357 P HA -0.011 nan 4.420 nan 0.000 0.269 357 P C 0.254 177.516 177.300 -0.063 0.000 1.209 357 P CA -0.173 62.891 63.100 -0.061 0.000 0.776 357 P CB 0.678 32.342 31.700 -0.061 0.000 0.876 358 E N 3.452 123.623 120.200 -0.048 0.000 2.130 358 E HA -0.273 4.093 4.350 0.027 0.000 0.196 358 E C 1.748 178.318 176.600 -0.050 0.000 0.998 358 E CA 1.836 58.210 56.400 -0.045 0.000 0.806 358 E CB -0.334 29.346 29.700 -0.033 0.000 0.738 358 E HN 0.463 nan 8.360 nan 0.000 0.459 359 K N -0.179 120.191 120.400 -0.050 0.000 2.044 359 K HA -0.170 4.166 4.320 0.027 0.000 0.210 359 K C 1.951 178.511 176.600 -0.066 0.000 1.049 359 K CA 1.825 58.080 56.287 -0.052 0.000 0.927 359 K CB -0.268 32.203 32.500 -0.049 0.000 0.713 359 K HN 0.121 nan 8.250 nan 0.000 0.443 360 V N 1.886 121.751 119.914 -0.082 0.000 2.358 360 V HA -0.225 3.911 4.120 0.027 0.000 0.246 360 V C 2.404 178.430 176.094 -0.112 0.000 1.047 360 V CA 1.626 63.862 62.300 -0.107 0.000 1.035 360 V CB -0.358 31.384 31.823 -0.135 0.000 0.658 360 V HN 0.328 nan 8.190 nan 0.000 0.452 361 L N -0.590 120.569 121.223 -0.106 0.000 2.191 361 L HA -0.199 4.158 4.340 0.027 0.000 0.212 361 L C 2.387 179.217 176.870 -0.068 0.000 1.103 361 L CA 1.460 56.241 54.840 -0.098 0.000 0.769 361 L CB -0.461 41.549 42.059 -0.081 0.000 0.908 361 L HN 0.383 nan 8.230 nan 0.000 0.438 362 Q N -0.824 118.942 119.800 -0.057 0.000 2.360 362 Q HA 0.010 4.367 4.340 0.027 0.000 0.202 362 Q C 0.622 176.595 176.000 -0.043 0.000 0.915 362 Q CA -0.066 55.712 55.803 -0.043 0.000 0.943 362 Q CB 0.433 29.149 28.738 -0.036 0.000 1.064 362 Q HN 0.394 nan 8.270 nan 0.000 0.511 363 Q N 1.548 121.315 119.800 -0.054 0.000 2.288 363 Q HA 0.139 4.495 4.340 0.027 0.000 0.258 363 Q C -0.737 175.235 176.000 -0.046 0.000 0.957 363 Q CA -0.239 55.533 55.803 -0.052 0.000 0.919 363 Q CB 0.666 29.366 28.738 -0.064 0.000 1.185 363 Q HN 0.141 nan 8.270 nan 0.000 0.408 364 R N 4.656 125.134 120.500 -0.036 0.000 2.491 364 R HA 0.215 4.571 4.340 0.027 0.000 0.283 364 R C -2.207 174.073 176.300 -0.033 0.000 1.072 364 R CA -1.569 54.513 56.100 -0.029 0.000 1.048 364 R CB 0.006 30.293 30.300 -0.021 0.000 0.983 364 R HN 0.482 nan 8.270 nan 0.000 0.450 365 P HA -0.064 nan 4.420 nan 0.000 0.266 365 P C -0.777 176.508 177.300 -0.025 0.000 1.195 365 P CA -0.209 62.875 63.100 -0.027 0.000 0.768 365 P CB 0.403 32.101 31.700 -0.003 0.000 0.838 366 N N 1.539 120.216 118.700 -0.039 0.000 2.381 366 N HA 0.083 4.839 4.740 0.027 0.000 0.241 366 N C 1.110 176.614 175.510 -0.010 0.000 1.279 366 N CA 0.167 53.197 53.050 -0.032 0.000 0.896 366 N CB -0.040 38.416 38.487 -0.051 0.000 1.118 366 N HN 0.321 nan 8.380 nan 0.000 0.438 367 A N 1.498 124.315 122.820 -0.005 0.000 1.908 367 A HA -0.255 4.081 4.320 0.027 0.000 0.218 367 A C 1.830 179.426 177.584 0.021 0.000 1.181 367 A CA 1.771 53.812 52.037 0.007 0.000 0.627 367 A CB -1.245 17.758 19.000 0.005 0.000 0.818 367 A HN 0.889 nan 8.150 nan 0.000 0.445 368 N N -0.105 118.610 118.700 0.024 0.000 2.166 368 N HA -0.051 4.705 4.740 0.027 0.000 0.186 368 N C 1.955 177.519 175.510 0.090 0.000 1.019 368 N CA 0.958 54.037 53.050 0.050 0.000 0.856 368 N CB -0.237 38.278 38.487 0.047 0.000 0.993 368 N HN 0.514 nan 8.380 nan 0.000 0.426 369 A N 0.812 123.685 122.820 0.089 0.000 1.873 369 A HA -0.086 4.250 4.320 0.027 0.000 0.215 369 A C 2.402 180.058 177.584 0.120 0.000 1.186 369 A CA 1.094 53.242 52.037 0.184 0.000 0.616 369 A CB -0.800 18.264 19.000 0.106 0.000 0.823 369 A HN 0.083 nan 8.150 nan 0.000 0.442 370 V N 0.089 120.038 119.914 0.059 0.000 2.287 370 V HA -0.303 3.833 4.120 0.027 0.000 0.248 370 V C 2.660 178.765 176.094 0.018 0.000 1.053 370 V CA 2.486 64.804 62.300 0.029 0.000 1.027 370 V CB -0.855 30.978 31.823 0.016 0.000 0.646 370 V HN 0.685 nan 8.190 nan 0.000 0.447 371 R N 0.102 120.617 120.500 0.025 0.000 2.083 371 R HA -0.172 4.184 4.340 0.027 0.000 0.237 371 R C 2.523 178.826 176.300 0.005 0.000 1.137 371 R CA 2.053 58.164 56.100 0.017 0.000 0.951 371 R CB -0.406 29.911 30.300 0.027 0.000 0.851 371 R HN 0.520 nan 8.270 nan 0.000 0.434 372 S N 0.412 116.121 115.700 0.015 0.000 2.353 372 S HA -0.188 4.298 4.470 0.027 0.000 0.222 372 S C 1.915 176.439 174.600 -0.126 0.000 1.035 372 S CA 1.788 59.960 58.200 -0.047 0.000 1.025 372 S CB -0.205 62.976 63.200 -0.031 0.000 0.902 372 S HN 0.329 nan 8.310 nan 0.000 0.440 373 M N 1.023 120.557 119.600 -0.111 0.000 2.108 373 M HA -0.158 4.338 4.480 0.027 0.000 0.261 373 M C 2.222 178.475 176.300 -0.077 0.000 1.066 373 M CA 1.480 56.707 55.300 -0.123 0.000 1.107 373 M CB -0.476 32.083 32.600 -0.068 0.000 1.356 373 M HN 0.337 nan 8.290 nan 0.000 0.406 374 E N -0.124 120.050 120.200 -0.043 0.000 2.150 374 E HA -0.189 4.178 4.350 0.027 0.000 0.193 374 E C 1.976 178.560 176.600 -0.026 0.000 0.985 374 E CA 0.841 57.225 56.400 -0.027 0.000 0.814 374 E CB -0.066 29.626 29.700 -0.014 0.000 0.752 374 E HN 0.398 nan 8.360 nan 0.000 0.466 375 K N 0.934 121.316 120.400 -0.031 0.000 2.026 375 K HA -0.142 4.194 4.320 0.027 0.000 0.208 375 K C 2.083 178.667 176.600 -0.027 0.000 1.048 375 K CA 1.099 57.370 56.287 -0.027 0.000 0.929 375 K CB 0.060 32.545 32.500 -0.025 0.000 0.713 375 K HN -0.041 nan 8.250 nan 0.000 0.439 376 V N 1.509 121.397 119.914 -0.044 0.000 2.295 376 V HA -0.282 3.854 4.120 0.027 0.000 0.246 376 V C 2.406 178.532 176.094 0.054 0.000 1.049 376 V CA 1.917 64.214 62.300 -0.005 0.000 1.024 376 V CB -0.363 31.407 31.823 -0.088 0.000 0.648 376 V HN 0.399 nan 8.190 nan 0.000 0.447 377 M N -0.520 119.083 119.600 0.005 0.000 2.117 377 M HA -0.214 4.282 4.480 0.027 0.000 0.262 377 M C 2.281 178.603 176.300 0.037 0.000 1.065 377 M CA 2.009 57.323 55.300 0.023 0.000 1.114 377 M CB -0.467 32.127 32.600 -0.010 0.000 1.361 377 M HN 0.430 nan 8.290 nan 0.000 0.408 378 E N 1.150 121.354 120.200 0.007 0.000 2.031 378 E HA -0.211 4.155 4.350 0.027 0.000 0.193 378 E C 1.861 178.443 176.600 -0.030 0.000 0.994 378 E CA 1.425 57.817 56.400 -0.013 0.000 0.800 378 E CB -0.088 29.600 29.700 -0.020 0.000 0.752 378 E HN 0.480 nan 8.360 nan 0.000 0.447 379 I N 0.546 121.097 120.570 -0.032 0.000 2.163 379 I HA -0.278 3.908 4.170 0.027 0.000 0.243 379 I C 2.251 178.291 176.117 -0.127 0.000 1.085 379 I CA 1.187 62.431 61.300 -0.092 0.000 1.347 379 I CB -0.312 37.622 38.000 -0.109 0.000 1.044 379 I HN 0.265 nan 8.210 nan 0.000 0.408 380 H N -0.089 119.036 119.070 0.092 0.000 2.539 380 H HA 0.068 4.640 4.556 0.027 0.000 0.267 380 H C 2.351 177.788 175.328 0.182 0.000 0.982 380 H CA 1.016 57.211 56.048 0.246 0.000 1.146 380 H CB 0.214 30.128 29.762 0.253 0.000 1.382 380 H HN 0.372 nan 8.280 nan 0.000 0.577 381 S N 0.369 116.133 115.700 0.107 0.000 2.442 381 S HA -0.139 4.347 4.470 0.027 0.000 0.236 381 S C 1.991 176.536 174.600 -0.091 0.000 1.007 381 S CA 0.853 59.076 58.200 0.039 0.000 0.965 381 S CB 0.048 63.246 63.200 -0.002 0.000 0.773 381 S HN 0.261 nan 8.310 nan 0.000 0.504 382 K N 0.215 120.440 120.400 -0.292 0.000 2.148 382 K HA -0.042 4.294 4.320 0.027 0.000 0.204 382 K C 0.958 177.196 176.600 -0.604 0.000 1.050 382 K CA 1.444 57.389 56.287 -0.569 0.000 0.942 382 K CB -0.150 31.770 32.500 -0.968 0.000 0.724 382 K HN 0.673 nan 8.250 nan 0.000 0.446 383 Y N -2.728 117.495 120.300 -0.130 0.000 2.430 383 Y HA 0.180 4.747 4.550 0.027 0.000 0.248 383 Y C -0.368 175.079 175.900 -0.756 0.000 1.108 383 Y CA -0.959 56.875 58.100 -0.443 0.000 1.264 383 Y CB 0.584 38.727 38.460 -0.528 0.000 1.172 383 Y HN -0.037 nan 8.280 nan 0.000 0.520 384 W N 0.459 121.790 121.300 0.053 0.000 2.683 384 W HA 0.488 5.165 4.660 0.027 0.000 0.329 384 W C 0.733 177.253 176.519 0.001 0.000 1.037 384 W CA -0.979 56.378 57.345 0.019 0.000 1.232 384 W CB 1.057 30.522 29.460 0.008 0.000 1.390 384 W HN -0.257 nan 8.180 nan 0.000 0.465 385 R N 1.098 121.710 120.500 0.188 0.000 2.120 385 R HA -0.141 4.216 4.340 0.027 0.000 0.234 385 R C 1.917 178.286 176.300 0.115 0.000 1.123 385 R CA 1.830 57.996 56.100 0.110 0.000 0.975 385 R CB -0.500 29.849 30.300 0.082 0.000 0.866 385 R HN 0.715 nan 8.270 nan 0.000 0.446 386 C N -0.763 118.630 119.300 0.155 0.000 2.449 386 C HA 0.106 4.582 4.460 0.027 0.000 0.283 386 C C 1.830 176.862 174.990 0.070 0.000 1.453 386 C CA 0.057 59.132 59.018 0.095 0.000 1.779 386 C CB -0.909 26.875 27.740 0.074 0.000 1.779 386 C HN 0.339 nan 8.230 nan 0.000 0.546 387 L N -0.130 121.152 121.223 0.099 0.000 2.693 387 L HA 0.180 4.536 4.340 0.027 0.000 0.235 387 L C 2.473 179.371 176.870 0.046 0.000 1.127 387 L CA 0.298 55.178 54.840 0.068 0.000 0.914 387 L CB -0.391 41.726 42.059 0.097 0.000 1.193 387 L HN 0.342 nan 8.230 nan 0.000 0.502 388 Q N 0.042 119.868 119.800 0.044 0.000 2.373 388 Q HA 0.013 4.369 4.340 0.027 0.000 0.210 388 Q C 2.577 178.584 176.000 0.011 0.000 0.913 388 Q CA 0.827 56.640 55.803 0.017 0.000 0.911 388 Q CB 0.186 28.930 28.738 0.010 0.000 1.040 388 Q HN 0.503 nan 8.270 nan 0.000 0.521 389 R N 0.901 121.411 120.500 0.018 0.000 2.236 389 R HA 0.037 4.394 4.340 0.027 0.000 0.208 389 R C 1.098 177.403 176.300 0.008 0.000 1.036 389 R CA 1.393 57.501 56.100 0.012 0.000 1.001 389 R CB -0.719 29.591 30.300 0.017 0.000 0.896 389 R HN 0.234 nan 8.270 nan 0.000 0.464 390 T N -2.975 111.583 114.554 0.008 0.000 2.858 390 T HA 0.533 4.900 4.350 0.027 0.000 0.285 390 T C -0.427 174.275 174.700 0.002 0.000 1.052 390 T CA -0.123 61.981 62.100 0.006 0.000 1.009 390 T CB 1.743 70.615 68.868 0.008 0.000 1.241 390 T HN 0.104 nan 8.240 nan 0.000 0.542 391 T N 0.271 114.826 114.554 0.001 0.000 2.912 391 T HA 0.551 4.917 4.350 0.027 0.000 0.288 391 T C -0.138 174.562 174.700 -0.001 0.000 1.030 391 T CA -0.526 61.574 62.100 -0.001 0.000 1.020 391 T CB 1.316 70.184 68.868 -0.001 0.000 1.056 391 T HN 0.692 nan 8.240 nan 0.000 0.480 392 S N 1.534 117.232 115.700 -0.003 0.000 2.531 392 S HA 0.280 4.766 4.470 0.027 0.000 0.279 392 S C 1.045 175.644 174.600 -0.002 0.000 1.305 392 S CA 0.129 58.326 58.200 -0.004 0.000 1.058 392 S CB 0.148 63.344 63.200 -0.006 0.000 0.899 392 S HN 0.895 nan 8.310 nan 0.000 0.493 393 T N 2.123 116.676 114.554 -0.001 0.000 3.266 393 T HA 0.456 4.822 4.350 0.027 0.000 0.278 393 T C 1.304 176.004 174.700 0.001 0.000 1.010 393 T CA 0.058 62.158 62.100 0.000 0.000 0.909 393 T CB 0.181 69.051 68.868 0.002 0.000 1.122 393 T HN 0.618 nan 8.240 nan 0.000 0.536 394 A N 1.367 124.186 122.820 -0.001 0.000 2.019 394 A HA 0.271 4.607 4.320 0.027 0.000 0.219 394 A C 2.346 179.932 177.584 0.004 0.000 1.164 394 A CA 1.327 53.364 52.037 0.001 0.000 0.644 394 A CB -1.153 17.846 19.000 -0.003 0.000 0.805 394 A HN 0.658 nan 8.150 nan 0.000 0.449 395 G N -1.009 107.791 108.800 0.001 0.000 2.920 395 G HA2 0.085 4.061 3.960 0.027 0.000 0.208 395 G HA3 0.085 4.061 3.960 0.027 0.000 0.208 395 G C 0.854 175.752 174.900 -0.004 0.000 1.159 395 G CA -0.396 44.703 45.100 -0.001 0.000 0.784 395 G HN 0.466 nan 8.290 nan 0.000 0.535 396 R N 1.071 121.569 120.500 -0.003 0.000 2.539 396 R HA 0.338 4.694 4.340 0.027 0.000 0.275 396 R C 0.792 177.086 176.300 -0.010 0.000 1.077 396 R CA -0.048 56.049 56.100 -0.006 0.000 1.097 396 R CB 0.947 31.245 30.300 -0.002 0.000 1.018 396 R HN 0.301 nan 8.270 nan 0.000 0.483 397 S N 1.880 117.570 115.700 -0.016 0.000 2.596 397 S HA 0.047 4.533 4.470 0.027 0.000 0.260 397 S C 1.560 176.147 174.600 -0.021 0.000 1.336 397 S CA -0.670 57.515 58.200 -0.025 0.000 0.993 397 S CB 0.551 63.733 63.200 -0.030 0.000 0.923 397 S HN 0.596 nan 8.310 nan 0.000 0.567 398 L N 0.506 121.708 121.223 -0.034 0.000 2.012 398 L HA -0.121 4.236 4.340 0.027 0.000 0.210 398 L C 2.461 179.325 176.870 -0.010 0.000 1.073 398 L CA 1.552 56.377 54.840 -0.025 0.000 0.748 398 L CB -0.582 41.443 42.059 -0.058 0.000 0.891 398 L HN 0.730 nan 8.230 nan 0.000 0.431 399 I N -0.492 120.067 120.570 -0.018 0.000 2.226 399 I HA -0.284 3.902 4.170 0.027 0.000 0.245 399 I C 2.402 178.516 176.117 -0.004 0.000 1.100 399 I CA 1.252 62.547 61.300 -0.009 0.000 1.374 399 I CB -0.254 37.737 38.000 -0.015 0.000 1.057 399 I HN 0.298 nan 8.210 nan 0.000 0.413 400 E N 0.987 121.182 120.200 -0.007 0.000 2.051 400 E HA -0.218 4.148 4.350 0.027 0.000 0.192 400 E C 2.383 178.984 176.600 0.002 0.000 0.991 400 E CA 1.316 57.714 56.400 -0.004 0.000 0.799 400 E CB -0.221 29.475 29.700 -0.006 0.000 0.748 400 E HN 0.510 nan 8.360 nan 0.000 0.449 401 A N 1.242 124.064 122.820 0.003 0.000 1.908 401 A HA -0.295 4.041 4.320 0.027 0.000 0.218 401 A C 2.070 179.662 177.584 0.014 0.000 1.181 401 A CA 1.701 53.743 52.037 0.010 0.000 0.627 401 A CB -0.514 18.494 19.000 0.014 0.000 0.818 401 A HN 0.190 nan 8.150 nan 0.000 0.445 402 Q N -1.213 118.597 119.800 0.016 0.000 2.079 402 Q HA -0.105 4.251 4.340 0.027 0.000 0.200 402 Q C 2.226 178.234 176.000 0.014 0.000 0.974 402 Q CA 1.868 57.683 55.803 0.020 0.000 0.840 402 Q CB -0.362 28.390 28.738 0.024 0.000 0.898 402 Q HN 0.655 nan 8.270 nan 0.000 0.430 403 T N -0.073 114.486 114.554 0.009 0.000 2.720 403 T HA -0.151 4.215 4.350 0.027 0.000 0.268 403 T C 1.555 176.259 174.700 0.007 0.000 1.037 403 T CA 1.061 63.165 62.100 0.007 0.000 1.144 403 T CB -0.159 68.711 68.868 0.003 0.000 0.864 403 T HN 0.352 nan 8.240 nan 0.000 0.444 404 C N 1.717 121.021 119.300 0.007 0.000 2.559 404 C HA 0.578 5.055 4.460 0.027 0.000 0.300 404 C C 1.220 176.215 174.990 0.008 0.000 1.288 404 C CA -0.606 58.416 59.018 0.006 0.000 1.699 404 C CB -1.925 25.818 27.740 0.005 0.000 1.819 404 C HN 0.701 nan 8.230 nan 0.000 0.600 405 E N 0.000 120.207 120.200 0.011 0.000 2.725 405 E HA 0.000 4.366 4.350 0.027 0.000 0.291 405 E CA 0.000 56.408 56.400 0.013 0.000 0.976 405 E CB 0.000 29.710 29.700 0.017 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440