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 3hst_1_A DATA FIRST_RESID 14 DATA SEQUENCE KLVIWINGDK GYNGLAEVGK KFEKDTGIKV TVEHPDKLEE KFPQVAATGD DATA SEQUENCE GPDIIFWAHD RFGGYAQSGL LAEITPDKAF QDKLYPFTWD AVRYNGKLIA DATA SEQUENCE YPIAVEALSL IYNKDLLPNP PKTWEEIPAL DKELKAKGKS ALMFNLQEPY DATA SEQUENCE FTWPLIAADG GYAFKYENGK YDIKDVGVDN AGAKAGLTFL VDLIKNKHMN DATA SEQUENCE ADTDYSIAEA AFNKGETAMT INGPWAWSNI DTSKVNYGVT VLPTFKGQPS DATA SEQUENCE KPFVGVLSAG INAASPNKEL AKEFLENYLL TDEGLEAVNK DKPLGAVALK DATA SEQUENCE SYEEELAKDP RIAATMENAQ KGEIMPNIPQ MSAFWYAVRT AVINAASGRQ DATA SEQUENCE TVDEALKDAQ TNSSS 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.581 176.600 -0.031 0.000 0.988 14 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 14 K CB 0.000 32.505 32.500 0.009 0.000 1.064 15 L N 2.507 123.698 121.223 -0.053 0.000 2.301 15 L HA 0.529 4.858 4.340 -0.020 0.000 0.278 15 L C -1.205 175.582 176.870 -0.138 0.000 1.022 15 L CA -0.858 53.904 54.840 -0.129 0.000 0.854 15 L CB 1.224 43.151 42.059 -0.220 0.000 1.226 15 L HN -0.076 nan 8.230 nan 0.000 0.429 16 V N 6.354 126.203 119.914 -0.110 0.000 2.370 16 V HA 0.468 4.576 4.120 -0.020 0.000 0.283 16 V C 0.243 176.294 176.094 -0.072 0.000 1.023 16 V CA -0.459 61.802 62.300 -0.064 0.000 0.857 16 V CB 1.634 33.440 31.823 -0.028 0.000 0.985 16 V HN 0.478 nan 8.190 nan 0.000 0.443 17 I N 4.200 124.771 120.570 0.002 0.000 2.404 17 I HA 0.416 4.574 4.170 -0.020 0.000 0.293 17 I C -0.879 175.446 176.117 0.347 0.000 0.992 17 I CA -0.368 60.988 61.300 0.093 0.000 1.149 17 I CB 1.711 39.721 38.000 0.017 0.000 1.315 17 I HN 0.510 nan 8.210 nan 0.000 0.446 18 W N 7.534 128.882 121.300 0.080 0.000 2.433 18 W HA 0.664 5.302 4.660 -0.036 0.000 0.315 18 W C -0.267 176.343 176.519 0.151 0.000 1.087 18 W CA -0.976 56.421 57.345 0.087 0.000 1.205 18 W CB 0.992 30.505 29.460 0.088 0.000 1.288 18 W HN 0.206 nan 8.180 nan 0.000 0.504 19 I N 2.854 123.595 120.570 0.284 0.000 2.752 19 I HA 0.246 4.404 4.170 -0.020 0.000 0.295 19 I C -0.082 176.117 176.117 0.136 0.000 1.219 19 I CA -0.748 60.666 61.300 0.190 0.000 1.030 19 I CB 1.617 39.583 38.000 -0.057 0.000 1.259 19 I HN 0.346 nan 8.210 nan 0.000 0.423 20 N N 3.599 122.364 118.700 0.107 0.000 2.441 20 N HA 0.033 4.762 4.740 -0.020 0.000 0.251 20 N C 1.072 176.575 175.510 -0.011 0.000 1.242 20 N CA 0.876 53.944 53.050 0.029 0.000 0.898 20 N CB 1.307 39.691 38.487 -0.172 0.000 1.100 20 N HN 0.902 nan 8.380 nan 0.000 0.443 21 G N 1.473 110.276 108.800 0.005 0.000 2.501 21 G HA2 -0.264 3.684 3.960 -0.020 0.000 0.220 21 G HA3 -0.264 3.684 3.960 -0.020 0.000 0.220 21 G C 0.791 175.704 174.900 0.020 0.000 1.114 21 G CA 0.921 46.035 45.100 0.024 0.000 0.757 21 G HN 0.844 nan 8.290 nan 0.000 0.559 22 D N -0.834 119.472 120.400 -0.156 0.000 2.340 22 D HA 0.101 4.730 4.640 -0.020 0.000 0.220 22 D C 0.905 177.109 176.300 -0.160 0.000 1.039 22 D CA 0.176 54.043 54.000 -0.221 0.000 0.866 22 D CB 0.273 40.752 40.800 -0.536 0.000 0.913 22 D HN -0.010 nan 8.370 nan 0.000 0.523 23 K N -0.080 120.248 120.400 -0.120 0.000 2.245 23 K HA 0.558 4.867 4.320 -0.020 0.000 0.234 23 K C 0.821 177.339 176.600 -0.137 0.000 1.021 23 K CA -0.841 55.386 56.287 -0.099 0.000 0.898 23 K CB 0.980 33.411 32.500 -0.115 0.000 1.163 23 K HN -0.006 nan 8.250 nan 0.000 0.459 24 G N 1.817 110.544 108.800 -0.122 0.000 3.180 24 G HA2 0.020 3.968 3.960 -0.020 0.000 0.252 24 G HA3 0.020 3.968 3.960 -0.020 0.000 0.252 24 G C 0.762 175.561 174.900 -0.168 0.000 0.871 24 G CA -0.012 44.983 45.100 -0.174 0.000 1.979 24 G HN 0.584 nan 8.290 nan 0.000 0.624 25 Y N -0.841 119.380 120.300 -0.132 0.000 2.352 25 Y HA -0.060 4.480 4.550 -0.017 0.000 0.292 25 Y C 2.039 177.896 175.900 -0.072 0.000 1.136 25 Y CA 0.652 58.674 58.100 -0.130 0.000 1.227 25 Y CB -0.436 37.921 38.460 -0.172 0.000 0.991 25 Y HN 0.231 nan 8.280 nan 0.000 0.545 26 N N 1.091 119.695 118.700 -0.159 0.000 2.171 26 N HA -0.068 4.660 4.740 -0.020 0.000 0.184 26 N C 2.185 177.690 175.510 -0.008 0.000 1.021 26 N CA 1.404 54.435 53.050 -0.032 0.000 0.854 26 N CB -0.903 37.531 38.487 -0.089 0.000 0.994 26 N HN 0.585 nan 8.380 nan 0.000 0.426 27 G N 1.793 110.567 108.800 -0.043 0.000 2.440 27 G HA2 -0.211 3.738 3.960 -0.020 0.000 0.218 27 G HA3 -0.211 3.738 3.960 -0.020 0.000 0.218 27 G C 1.557 176.474 174.900 0.028 0.000 1.154 27 G CA 0.474 45.571 45.100 -0.005 0.000 0.767 27 G HN 0.219 nan 8.290 nan 0.000 0.552 28 L N 1.385 122.621 121.223 0.022 0.000 2.083 28 L HA 0.126 4.454 4.340 -0.020 0.000 0.209 28 L C 2.995 179.940 176.870 0.125 0.000 1.083 28 L CA 1.993 56.870 54.840 0.063 0.000 0.752 28 L CB -0.729 41.314 42.059 -0.026 0.000 0.899 28 L HN 0.245 nan 8.230 nan 0.000 0.433 29 A N -1.113 121.763 122.820 0.095 0.000 1.930 29 A HA -0.173 4.135 4.320 -0.020 0.000 0.217 29 A C 2.143 179.788 177.584 0.102 0.000 1.175 29 A CA 1.419 53.514 52.037 0.096 0.000 0.627 29 A CB -0.499 18.557 19.000 0.093 0.000 0.815 29 A HN 0.573 nan 8.150 nan 0.000 0.443 30 E N -0.246 120.007 120.200 0.087 0.000 2.085 30 E HA -0.149 4.189 4.350 -0.020 0.000 0.194 30 E C 1.970 178.640 176.600 0.116 0.000 0.994 30 E CA 1.430 57.880 56.400 0.084 0.000 0.801 30 E CB -0.281 29.454 29.700 0.059 0.000 0.743 30 E HN 0.418 nan 8.360 nan 0.000 0.453 31 V N 0.766 120.763 119.914 0.139 0.000 2.343 31 V HA -0.193 3.915 4.120 -0.020 0.000 0.247 31 V C 2.380 178.656 176.094 0.303 0.000 1.051 31 V CA 1.939 64.349 62.300 0.183 0.000 1.036 31 V CB -0.981 30.916 31.823 0.124 0.000 0.654 31 V HN 0.413 nan 8.190 nan 0.000 0.451 32 G N -0.056 108.947 108.800 0.338 0.000 2.462 32 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.220 32 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.220 32 G C 1.629 176.643 174.900 0.189 0.000 1.121 32 G CA 0.577 45.839 45.100 0.269 0.000 0.758 32 G HN 0.390 nan 8.290 nan 0.000 0.559 33 K N 0.576 121.060 120.400 0.141 0.000 2.097 33 K HA 0.016 4.324 4.320 -0.020 0.000 0.205 33 K C 2.239 178.902 176.600 0.105 0.000 1.050 33 K CA 0.574 56.924 56.287 0.104 0.000 0.938 33 K CB -0.294 32.253 32.500 0.078 0.000 0.718 33 K HN 0.264 nan 8.250 nan 0.000 0.442 34 K N -0.005 120.477 120.400 0.136 0.000 2.209 34 K HA -0.119 4.189 4.320 -0.020 0.000 0.204 34 K C 2.013 178.669 176.600 0.093 0.000 1.048 34 K CA 0.839 57.217 56.287 0.151 0.000 0.940 34 K CB -0.081 32.554 32.500 0.225 0.000 0.729 34 K HN 0.013 nan 8.250 nan 0.000 0.451 35 F N 1.759 121.606 119.950 -0.171 0.000 2.118 35 F HA -0.094 4.422 4.527 -0.019 0.000 0.293 35 F C 2.350 178.048 175.800 -0.170 0.000 1.102 35 F CA 1.503 59.247 58.000 -0.427 0.000 1.247 35 F CB -0.218 38.593 39.000 -0.315 0.000 1.017 35 F HN 0.072 nan 8.300 nan 0.000 0.475 36 E N 0.545 120.759 120.200 0.023 0.000 2.097 36 E HA -0.324 4.014 4.350 -0.020 0.000 0.196 36 E C 2.340 178.883 176.600 -0.095 0.000 1.000 36 E CA 1.690 58.068 56.400 -0.037 0.000 0.804 36 E CB -0.296 29.425 29.700 0.035 0.000 0.740 36 E HN 0.399 nan 8.360 nan 0.000 0.454 37 K N 0.027 120.396 120.400 -0.052 0.000 2.063 37 K HA -0.196 4.112 4.320 -0.020 0.000 0.208 37 K C 1.164 177.724 176.600 -0.067 0.000 1.048 37 K CA 1.953 58.221 56.287 -0.032 0.000 0.928 37 K CB 0.027 32.537 32.500 0.016 0.000 0.713 37 K HN 0.151 nan 8.250 nan 0.000 0.442 38 D N -0.983 119.344 120.400 -0.121 0.000 2.333 38 D HA -0.050 4.578 4.640 -0.020 0.000 0.208 38 D C 1.472 177.640 176.300 -0.222 0.000 0.984 38 D CA 1.292 55.221 54.000 -0.118 0.000 0.873 38 D CB 0.578 41.373 40.800 -0.008 0.000 0.935 38 D HN 0.457 nan 8.370 nan 0.000 0.521 39 T N -4.594 109.727 114.554 -0.389 0.000 2.975 39 T HA 0.367 4.705 4.350 -0.020 0.000 0.261 39 T C 1.718 176.289 174.700 -0.216 0.000 0.984 39 T CA 0.545 62.410 62.100 -0.392 0.000 0.911 39 T CB 0.874 69.265 68.868 -0.794 0.000 1.127 39 T HN 0.108 nan 8.240 nan 0.000 0.514 40 G N 1.987 110.690 108.800 -0.162 0.000 2.189 40 G HA2 -0.200 3.748 3.960 -0.020 0.000 0.267 40 G HA3 -0.200 3.748 3.960 -0.020 0.000 0.267 40 G C 0.021 174.894 174.900 -0.045 0.000 0.975 40 G CA 0.291 45.344 45.100 -0.079 0.000 0.644 40 G HN 0.589 nan 8.290 nan 0.000 0.537 41 I N 1.264 121.805 120.570 -0.049 0.000 2.315 41 I HA 0.309 4.467 4.170 -0.020 0.000 0.291 41 I C 0.685 176.866 176.117 0.106 0.000 1.006 41 I CA -0.776 60.560 61.300 0.059 0.000 1.265 41 I CB 1.179 39.283 38.000 0.174 0.000 1.387 41 I HN 0.054 nan 8.210 nan 0.000 0.475 42 K N 4.896 125.333 120.400 0.061 0.000 2.218 42 K HA 0.485 4.793 4.320 -0.020 0.000 0.276 42 K C -0.650 175.964 176.600 0.023 0.000 1.022 42 K CA -0.532 55.783 56.287 0.047 0.000 0.946 42 K CB 1.623 34.137 32.500 0.024 0.000 1.000 42 K HN 0.282 nan 8.250 nan 0.000 0.468 43 V N 2.592 122.505 119.914 -0.001 0.000 2.417 43 V HA 0.167 4.275 4.120 -0.020 0.000 0.291 43 V C -0.232 175.827 176.094 -0.057 0.000 1.024 43 V CA -0.690 61.552 62.300 -0.096 0.000 0.861 43 V CB 1.703 33.395 31.823 -0.219 0.000 0.985 43 V HN 0.759 nan 8.190 nan 0.000 0.436 44 T N 4.481 119.002 114.554 -0.055 0.000 2.929 44 T HA 0.353 4.691 4.350 -0.020 0.000 0.331 44 T C -0.125 174.582 174.700 0.012 0.000 1.120 44 T CA -0.283 61.812 62.100 -0.008 0.000 0.973 44 T CB 0.773 69.648 68.868 0.011 0.000 1.036 44 T HN 0.337 nan 8.240 nan 0.000 0.502 45 V N 4.382 124.306 119.914 0.018 0.000 2.488 45 V HA 0.284 4.392 4.120 -0.020 0.000 0.277 45 V C 0.437 176.568 176.094 0.061 0.000 1.046 45 V CA -0.245 62.082 62.300 0.046 0.000 0.986 45 V CB 0.501 32.353 31.823 0.048 0.000 0.989 45 V HN 0.784 nan 8.190 nan 0.000 0.475 46 E N 2.782 123.037 120.200 0.092 0.000 2.336 46 E HA 0.569 4.907 4.350 -0.020 0.000 0.267 46 E C -1.035 175.513 176.600 -0.086 0.000 0.906 46 E CA -0.810 55.566 56.400 -0.040 0.000 0.781 46 E CB 2.067 31.736 29.700 -0.053 0.000 1.261 46 E HN 0.992 nan 8.360 nan 0.000 0.436 47 H N -1.138 117.714 119.070 -0.362 0.000 2.439 47 H HA 0.397 4.942 4.556 -0.018 0.000 0.230 47 H C -2.758 172.346 175.328 -0.373 0.000 1.420 47 H CA -2.198 53.633 56.048 -0.360 0.000 1.305 47 H CB -0.378 29.105 29.762 -0.464 0.000 1.667 47 H HN 0.129 nan 8.280 nan 0.000 0.515 48 P HA -0.022 nan 4.420 nan 0.000 0.268 48 P C 0.019 177.121 177.300 -0.331 0.000 1.208 48 P CA 0.044 62.810 63.100 -0.556 0.000 0.777 48 P CB 0.834 31.990 31.700 -0.907 0.000 0.875 49 D N 2.276 122.530 120.400 -0.243 0.000 2.382 49 D HA -0.005 4.623 4.640 -0.020 0.000 0.240 49 D C 0.627 176.849 176.300 -0.129 0.000 1.146 49 D CA -0.011 53.908 54.000 -0.134 0.000 0.897 49 D CB 0.254 40.998 40.800 -0.094 0.000 1.197 49 D HN 0.392 nan 8.370 nan 0.000 0.432 50 K N 0.281 120.643 120.400 -0.064 0.000 2.948 50 K HA -0.240 4.068 4.320 -0.020 0.000 0.253 50 K C 1.328 177.875 176.600 -0.088 0.000 0.970 50 K CA 0.332 56.585 56.287 -0.057 0.000 0.716 50 K CB -1.940 30.540 32.500 -0.032 0.000 1.249 50 K HN 0.386 nan 8.250 nan 0.000 0.483 51 L N 0.058 121.225 121.223 -0.093 0.000 2.127 51 L HA -0.170 4.158 4.340 -0.020 0.000 0.211 51 L C 2.381 179.299 176.870 0.079 0.000 1.089 51 L CA 2.213 57.031 54.840 -0.037 0.000 0.757 51 L CB -0.642 41.400 42.059 -0.029 0.000 0.899 51 L HN 0.326 nan 8.230 nan 0.000 0.434 52 E N 1.015 121.056 120.200 -0.265 0.000 2.268 52 E HA -0.253 4.085 4.350 -0.020 0.000 0.195 52 E C 1.586 178.133 176.600 -0.088 0.000 0.995 52 E CA 1.730 57.864 56.400 -0.444 0.000 0.836 52 E CB -0.350 28.375 29.700 -1.626 0.000 0.763 52 E HN 0.832 nan 8.360 nan 0.000 0.491 53 E N 0.580 120.747 120.200 -0.056 0.000 2.166 53 E HA 0.025 4.363 4.350 -0.020 0.000 0.192 53 E C 2.067 178.721 176.600 0.090 0.000 0.967 53 E CA 0.311 56.740 56.400 0.048 0.000 0.840 53 E CB 0.159 29.884 29.700 0.042 0.000 0.795 53 E HN 0.232 nan 8.360 nan 0.000 0.470 54 K N 0.494 120.962 120.400 0.113 0.000 2.057 54 K HA -0.111 4.198 4.320 -0.020 0.000 0.206 54 K C 1.944 178.690 176.600 0.244 0.000 1.050 54 K CA 0.871 57.263 56.287 0.176 0.000 0.935 54 K CB -0.202 32.403 32.500 0.174 0.000 0.715 54 K HN 0.019 nan 8.250 nan 0.000 0.439 55 F N 3.277 123.316 119.950 0.149 0.000 2.063 55 F HA -0.182 4.340 4.527 -0.008 0.000 0.298 55 F C -1.068 174.591 175.800 -0.236 0.000 1.109 55 F CA 1.410 59.347 58.000 -0.105 0.000 1.212 55 F CB -0.919 37.898 39.000 -0.305 0.000 0.973 55 F HN 0.003 nan 8.300 nan 0.000 0.480 56 P HA -0.161 nan 4.420 nan 0.000 0.225 56 P C 0.950 178.119 177.300 -0.218 0.000 1.148 56 P CA 1.582 64.524 63.100 -0.265 0.000 0.779 56 P CB -0.166 31.564 31.700 0.051 0.000 0.780 57 Q N -0.328 119.385 119.800 -0.146 0.000 2.165 57 Q HA -0.024 4.304 4.340 -0.020 0.000 0.197 57 Q C 2.276 178.190 176.000 -0.144 0.000 0.952 57 Q CA 1.249 56.991 55.803 -0.101 0.000 0.848 57 Q CB -0.276 28.441 28.738 -0.034 0.000 0.931 57 Q HN 0.205 nan 8.270 nan 0.000 0.470 58 V N -2.204 117.602 119.914 -0.181 0.000 2.379 58 V HA 0.110 4.218 4.120 -0.020 0.000 0.243 58 V C 2.211 178.104 176.094 -0.334 0.000 1.035 58 V CA 1.217 63.402 62.300 -0.191 0.000 1.035 58 V CB -1.131 30.638 31.823 -0.090 0.000 0.673 58 V HN 0.197 nan 8.190 nan 0.000 0.457 59 A N 0.921 123.371 122.820 -0.617 0.000 2.032 59 A HA 0.008 4.317 4.320 -0.020 0.000 0.221 59 A C 2.339 179.686 177.584 -0.396 0.000 1.165 59 A CA 2.244 53.878 52.037 -0.671 0.000 0.645 59 A CB -0.918 17.301 19.000 -1.302 0.000 0.807 59 A HN 1.008 nan 8.150 nan 0.000 0.453 60 A N -0.689 121.946 122.820 -0.308 0.000 2.119 60 A HA 0.071 4.379 4.320 -0.020 0.000 0.217 60 A C 2.034 179.536 177.584 -0.137 0.000 1.153 60 A CA 1.837 53.763 52.037 -0.186 0.000 0.692 60 A CB -0.744 18.175 19.000 -0.134 0.000 0.799 60 A HN 0.800 nan 8.150 nan 0.000 0.458 61 T N -4.505 109.962 114.554 -0.145 0.000 3.176 61 T HA 0.420 4.758 4.350 -0.020 0.000 0.263 61 T C 1.082 175.711 174.700 -0.117 0.000 1.021 61 T CA 0.890 62.926 62.100 -0.108 0.000 0.905 61 T CB -0.317 68.498 68.868 -0.090 0.000 1.057 61 T HN 1.599 nan 8.240 nan 0.000 0.558 62 G N 1.312 110.022 108.800 -0.150 0.000 2.221 62 G HA2 -0.170 3.778 3.960 -0.020 0.000 0.265 62 G HA3 -0.170 3.778 3.960 -0.020 0.000 0.265 62 G C -0.489 174.319 174.900 -0.153 0.000 1.041 62 G CA 0.215 45.228 45.100 -0.145 0.000 0.807 62 G HN 0.621 nan 8.290 nan 0.000 0.502 63 D N -0.743 119.539 120.400 -0.196 0.000 2.654 63 D HA 0.792 5.420 4.640 -0.020 0.000 0.255 63 D C 0.846 176.980 176.300 -0.276 0.000 1.101 63 D CA 0.802 54.693 54.000 -0.182 0.000 1.116 63 D CB 1.313 42.038 40.800 -0.126 0.000 1.348 63 D HN 1.360 nan 8.370 nan 0.000 0.609 64 G N -0.108 108.541 108.800 -0.251 0.000 2.362 64 G HA2 0.033 3.981 3.960 -0.020 0.000 0.517 64 G HA3 0.033 3.981 3.960 -0.020 0.000 0.517 64 G C -2.858 171.760 174.900 -0.469 0.000 1.256 64 G CA -0.817 44.020 45.100 -0.440 0.000 1.027 64 G HN 0.476 nan 8.290 nan 0.000 0.491 65 P HA 0.371 nan 4.420 nan 0.000 0.278 65 P C -0.056 177.066 177.300 -0.296 0.000 1.266 65 P CA -0.229 62.503 63.100 -0.613 0.000 0.807 65 P CB 1.077 32.140 31.700 -1.062 0.000 1.094 66 D N -0.206 120.076 120.400 -0.196 0.000 2.123 66 D HA 0.025 4.654 4.640 -0.020 0.000 0.200 66 D C 0.736 176.970 176.300 -0.109 0.000 0.976 66 D CA 1.440 55.365 54.000 -0.126 0.000 0.831 66 D CB 0.262 40.995 40.800 -0.112 0.000 0.974 66 D HN 0.349 nan 8.370 nan 0.000 0.469 67 I N 0.816 121.318 120.570 -0.112 0.000 2.569 67 I HA 0.373 4.531 4.170 -0.020 0.000 0.296 67 I C -0.497 175.592 176.117 -0.047 0.000 1.028 67 I CA -0.838 60.427 61.300 -0.059 0.000 1.082 67 I CB 3.134 41.167 38.000 0.055 0.000 1.264 67 I HN -0.198 nan 8.210 nan 0.000 0.429 68 I N 4.898 125.401 120.570 -0.112 0.000 2.436 68 I HA 0.447 4.605 4.170 -0.020 0.000 0.289 68 I C -1.504 174.762 176.117 0.249 0.000 1.010 68 I CA -0.458 60.836 61.300 -0.010 0.000 1.098 68 I CB 1.373 39.044 38.000 -0.548 0.000 1.266 68 I HN 0.325 nan 8.210 nan 0.000 0.434 69 F N 8.043 128.144 119.950 0.252 0.000 2.404 69 F HA 0.481 4.995 4.527 -0.022 0.000 0.354 69 F C -0.348 175.678 175.800 0.376 0.000 1.122 69 F CA -0.178 57.994 58.000 0.288 0.000 1.080 69 F CB 1.052 40.162 39.000 0.183 0.000 1.131 69 F HN 0.436 nan 8.300 nan 0.000 0.471 70 W N 2.185 123.556 121.300 0.118 0.000 3.025 70 W HA 0.676 5.332 4.660 -0.007 0.000 0.343 70 W C -1.123 175.157 176.519 -0.398 0.000 1.246 70 W CA -1.320 55.948 57.345 -0.128 0.000 1.178 70 W CB 1.756 31.167 29.460 -0.081 0.000 1.463 70 W HN 0.589 nan 8.180 nan 0.000 0.578 71 A N 2.027 124.461 122.820 -0.643 0.000 2.507 71 A HA -0.023 4.285 4.320 -0.020 0.000 0.235 71 A C 1.343 178.647 177.584 -0.466 0.000 1.070 71 A CA 0.876 52.639 52.037 -0.456 0.000 0.768 71 A CB -0.148 18.535 19.000 -0.529 0.000 1.011 71 A HN 0.766 nan 8.150 nan 0.000 0.502 72 H N 1.237 120.046 119.070 -0.435 0.000 2.521 72 H HA -0.140 4.405 4.556 -0.019 0.000 0.286 72 H C 1.129 176.286 175.328 -0.284 0.000 1.034 72 H CA 1.337 57.109 56.048 -0.460 0.000 1.278 72 H CB -0.465 29.180 29.762 -0.195 0.000 1.386 72 H HN 0.848 nan 8.280 nan 0.000 0.567 73 D N 1.256 121.186 120.400 -0.783 0.000 2.190 73 D HA -0.222 4.406 4.640 -0.020 0.000 0.200 73 D C 1.876 178.015 176.300 -0.269 0.000 0.992 73 D CA 0.764 54.463 54.000 -0.501 0.000 0.854 73 D CB -0.350 40.257 40.800 -0.321 0.000 0.936 73 D HN 0.242 nan 8.370 nan 0.000 0.462 74 R N -0.978 119.369 120.500 -0.255 0.000 2.276 74 R HA 0.067 4.395 4.340 -0.020 0.000 0.196 74 R C 1.703 177.700 176.300 -0.506 0.000 0.961 74 R CA -0.007 55.869 56.100 -0.374 0.000 1.024 74 R CB -0.284 29.767 30.300 -0.416 0.000 0.940 74 R HN 0.241 nan 8.270 nan 0.000 0.480 75 F N -0.408 119.255 119.950 -0.479 0.000 2.335 75 F HA 0.158 4.673 4.527 -0.021 0.000 0.296 75 F C 2.343 177.895 175.800 -0.414 0.000 1.091 75 F CA 0.518 58.301 58.000 -0.362 0.000 1.399 75 F CB -1.101 37.844 39.000 -0.092 0.000 1.067 75 F HN 0.052 nan 8.300 nan 0.000 0.520 76 G N 0.063 108.654 108.800 -0.348 0.000 2.440 76 G HA2 -0.222 3.726 3.960 -0.020 0.000 0.218 76 G HA3 -0.222 3.726 3.960 -0.020 0.000 0.218 76 G C 2.052 176.503 174.900 -0.748 0.000 1.154 76 G CA 0.997 45.541 45.100 -0.927 0.000 0.767 76 G HN 0.484 nan 8.290 nan 0.000 0.552 77 G N -0.343 108.225 108.800 -0.388 0.000 2.402 77 G HA2 -0.119 3.830 3.960 -0.020 0.000 0.216 77 G HA3 -0.119 3.830 3.960 -0.020 0.000 0.216 77 G C 1.622 176.526 174.900 0.008 0.000 1.162 77 G CA 0.888 45.878 45.100 -0.184 0.000 0.777 77 G HN 0.373 nan 8.290 nan 0.000 0.539 78 Y N 1.376 121.662 120.300 -0.022 0.000 2.200 78 Y HA 0.097 4.636 4.550 -0.019 0.000 0.290 78 Y C 3.085 178.994 175.900 0.014 0.000 1.137 78 Y CA 0.021 58.141 58.100 0.033 0.000 1.163 78 Y CB -1.136 37.353 38.460 0.048 0.000 0.988 78 Y HN 0.265 nan 8.280 nan 0.000 0.518 79 A N 0.631 123.528 122.820 0.128 0.000 1.858 79 A HA -0.280 4.028 4.320 -0.020 0.000 0.216 79 A C 2.197 179.985 177.584 0.339 0.000 1.190 79 A CA 2.105 54.261 52.037 0.200 0.000 0.617 79 A CB -0.962 18.182 19.000 0.240 0.000 0.827 79 A HN 0.529 nan 8.150 nan 0.000 0.443 80 Q N -0.779 119.272 119.800 0.419 0.000 2.369 80 Q HA 0.050 4.378 4.340 -0.020 0.000 0.206 80 Q C 1.458 177.567 176.000 0.182 0.000 0.963 80 Q CA 1.807 57.833 55.803 0.372 0.000 0.894 80 Q CB -0.397 28.610 28.738 0.448 0.000 0.965 80 Q HN 0.362 nan 8.270 nan 0.000 0.475 81 S N -0.383 115.404 115.700 0.146 0.000 2.593 81 S HA 0.263 4.721 4.470 -0.020 0.000 0.217 81 S C 1.039 175.679 174.600 0.066 0.000 0.966 81 S CA 0.434 58.691 58.200 0.095 0.000 0.914 81 S CB 0.118 63.373 63.200 0.091 0.000 0.776 81 S HN 0.799 nan 8.310 nan 0.000 0.523 82 G N 1.217 110.069 108.800 0.086 0.000 2.137 82 G HA2 -0.202 3.746 3.960 -0.020 0.000 0.237 82 G HA3 -0.202 3.746 3.960 -0.020 0.000 0.237 82 G C 0.434 175.345 174.900 0.018 0.000 1.002 82 G CA 0.231 45.361 45.100 0.051 0.000 0.702 82 G HN 0.507 nan 8.290 nan 0.000 0.515 83 L N -0.914 120.329 121.223 0.033 0.000 2.640 83 L HA 0.468 4.796 4.340 -0.020 0.000 0.230 83 L C 0.968 177.873 176.870 0.059 0.000 1.123 83 L CA 0.221 55.050 54.840 -0.018 0.000 0.900 83 L CB 0.204 42.205 42.059 -0.096 0.000 1.146 83 L HN 0.178 nan 8.230 nan 0.000 0.484 84 L N 0.337 121.598 121.223 0.063 0.000 2.385 84 L HA 0.616 4.944 4.340 -0.020 0.000 0.273 84 L C 0.124 177.004 176.870 0.017 0.000 0.990 84 L CA -0.617 54.236 54.840 0.022 0.000 0.821 84 L CB 2.097 44.140 42.059 -0.027 0.000 1.279 84 L HN -0.079 nan 8.230 nan 0.000 0.412 85 A N 2.472 125.291 122.820 -0.002 0.000 2.425 85 A HA 0.177 4.485 4.320 -0.020 0.000 0.249 85 A C 0.091 177.676 177.584 0.001 0.000 1.084 85 A CA -0.148 51.890 52.037 0.002 0.000 0.781 85 A CB 0.316 19.316 19.000 0.000 0.000 1.019 85 A HN 0.789 nan 8.150 nan 0.000 0.490 86 E N 1.567 121.770 120.200 0.005 0.000 2.344 86 E HA 0.336 4.674 4.350 -0.020 0.000 0.270 86 E C -0.128 176.459 176.600 -0.021 0.000 1.021 86 E CA -0.339 56.060 56.400 -0.002 0.000 0.887 86 E CB 0.301 30.000 29.700 -0.001 0.000 0.997 86 E HN 0.564 nan 8.360 nan 0.000 0.429 87 I N 1.302 121.837 120.570 -0.059 0.000 2.713 87 I HA 0.343 4.501 4.170 -0.020 0.000 0.300 87 I C 0.410 176.476 176.117 -0.085 0.000 1.009 87 I CA -0.570 60.677 61.300 -0.089 0.000 1.305 87 I CB 1.716 39.541 38.000 -0.292 0.000 1.430 87 I HN 0.434 nan 8.210 nan 0.000 0.546 88 T N 0.392 114.926 114.554 -0.034 0.000 3.483 88 T HA 0.462 4.800 4.350 -0.020 0.000 0.258 88 T C -2.423 172.263 174.700 -0.024 0.000 1.013 88 T CA -1.282 60.798 62.100 -0.034 0.000 1.078 88 T CB -0.504 68.359 68.868 -0.009 0.000 1.111 88 T HN 0.552 nan 8.240 nan 0.000 0.538 89 P HA 0.275 nan 4.420 nan 0.000 0.276 89 P C -0.109 177.181 177.300 -0.017 0.000 1.230 89 P CA -0.040 63.061 63.100 0.000 0.000 0.776 89 P CB 0.789 32.546 31.700 0.095 0.000 0.888 90 D N 2.028 122.449 120.400 0.035 0.000 2.384 90 D HA 0.017 4.645 4.640 -0.020 0.000 0.244 90 D C 1.099 177.413 176.300 0.022 0.000 1.251 90 D CA -0.362 53.648 54.000 0.017 0.000 0.961 90 D CB 0.600 41.418 40.800 0.030 0.000 1.116 90 D HN 0.047 nan 8.370 nan 0.000 0.484 91 K N 0.251 120.643 120.400 -0.014 0.000 2.147 91 K HA -0.061 4.247 4.320 -0.020 0.000 0.205 91 K C 1.842 178.445 176.600 0.004 0.000 1.049 91 K CA 1.719 57.983 56.287 -0.039 0.000 0.936 91 K CB -0.855 31.622 32.500 -0.039 0.000 0.722 91 K HN 0.485 nan 8.250 nan 0.000 0.446 92 A N -0.284 122.561 122.820 0.043 0.000 1.902 92 A HA -0.099 4.209 4.320 -0.020 0.000 0.217 92 A C 2.183 179.819 177.584 0.087 0.000 1.181 92 A CA 1.425 53.494 52.037 0.053 0.000 0.623 92 A CB -0.830 18.206 19.000 0.059 0.000 0.818 92 A HN 0.464 nan 8.150 nan 0.000 0.443 93 F N 0.547 120.516 119.950 0.032 0.000 2.186 93 F HA -0.147 4.369 4.527 -0.019 0.000 0.299 93 F C 2.433 178.333 175.800 0.165 0.000 1.090 93 F CA 2.030 60.087 58.000 0.096 0.000 1.307 93 F CB -0.209 38.871 39.000 0.133 0.000 1.019 93 F HN 0.285 nan 8.300 nan 0.000 0.489 94 Q N -0.107 119.791 119.800 0.164 0.000 2.167 94 Q HA -0.183 4.145 4.340 -0.020 0.000 0.202 94 Q C 1.590 177.671 176.000 0.136 0.000 0.970 94 Q CA 1.438 57.273 55.803 0.054 0.000 0.855 94 Q CB -0.208 28.249 28.738 -0.468 0.000 0.911 94 Q HN 0.379 nan 8.270 nan 0.000 0.438 95 D N 0.758 121.167 120.400 0.015 0.000 2.263 95 D HA -0.126 4.502 4.640 -0.020 0.000 0.208 95 D C 1.285 177.549 176.300 -0.060 0.000 0.971 95 D CA 1.021 55.020 54.000 -0.002 0.000 0.867 95 D CB 0.013 40.803 40.800 -0.016 0.000 0.929 95 D HN 0.202 nan 8.370 nan 0.000 0.492 96 K N -0.523 119.793 120.400 -0.139 0.000 2.209 96 K HA -0.054 4.254 4.320 -0.020 0.000 0.204 96 K C 0.271 176.709 176.600 -0.271 0.000 1.048 96 K CA 0.409 56.548 56.287 -0.246 0.000 0.940 96 K CB 0.241 32.480 32.500 -0.436 0.000 0.729 96 K HN 0.036 nan 8.250 nan 0.000 0.451 97 L N -0.166 120.956 121.223 -0.168 0.000 2.330 97 L HA 0.269 4.597 4.340 -0.020 0.000 0.271 97 L C -0.464 176.276 176.870 -0.216 0.000 1.013 97 L CA -0.826 53.866 54.840 -0.248 0.000 0.816 97 L CB 0.682 42.557 42.059 -0.306 0.000 1.287 97 L HN -0.059 nan 8.230 nan 0.000 0.435 98 Y N 2.478 122.675 120.300 -0.173 0.000 2.610 98 Y HA 0.046 4.584 4.550 -0.020 0.000 0.332 98 Y C -1.276 174.573 175.900 -0.085 0.000 1.201 98 Y CA -0.908 57.128 58.100 -0.107 0.000 1.465 98 Y CB -0.112 38.251 38.460 -0.162 0.000 1.283 98 Y HN 0.555 nan 8.280 nan 0.000 0.563 99 P HA -0.265 nan 4.420 nan 0.000 0.217 99 P C 1.356 178.806 177.300 0.249 0.000 1.151 99 P CA 1.790 65.069 63.100 0.298 0.000 0.849 99 P CB -0.131 31.732 31.700 0.272 0.000 0.787 100 F N -0.611 119.432 119.950 0.155 0.000 2.407 100 F HA -0.058 4.457 4.527 -0.020 0.000 0.299 100 F C 1.868 177.684 175.800 0.026 0.000 1.097 100 F CA 1.420 59.471 58.000 0.086 0.000 1.422 100 F CB -2.142 36.887 39.000 0.048 0.000 1.067 100 F HN -0.115 nan 8.300 nan 0.000 0.539 101 T N -3.326 110.777 114.554 -0.753 0.000 2.951 101 T HA -0.164 4.175 4.350 -0.020 0.000 0.268 101 T C 1.528 175.999 174.700 -0.382 0.000 1.073 101 T CA 1.053 62.758 62.100 -0.658 0.000 1.134 101 T CB -1.113 67.316 68.868 -0.732 0.000 0.884 101 T HN 0.572 nan 8.240 nan 0.000 0.479 102 W N 1.854 123.094 121.300 -0.100 0.000 2.436 102 W HA 0.116 4.763 4.660 -0.021 0.000 0.284 102 W C 2.042 178.563 176.519 0.004 0.000 1.225 102 W CA 0.121 57.452 57.345 -0.024 0.000 1.271 102 W CB -0.086 29.377 29.460 0.006 0.000 1.114 102 W HN 0.188 nan 8.180 nan 0.000 0.559 103 D N 0.383 120.914 120.400 0.218 0.000 2.123 103 D HA -0.203 4.425 4.640 -0.020 0.000 0.196 103 D C 2.209 178.583 176.300 0.122 0.000 0.992 103 D CA 1.918 56.025 54.000 0.179 0.000 0.833 103 D CB -0.912 40.002 40.800 0.189 0.000 0.954 103 D HN 0.121 nan 8.370 nan 0.000 0.455 104 A N 0.270 123.088 122.820 -0.003 0.000 1.972 104 A HA -0.097 4.211 4.320 -0.020 0.000 0.219 104 A C 2.158 179.750 177.584 0.014 0.000 1.169 104 A CA 0.952 52.882 52.037 -0.178 0.000 0.635 104 A CB -0.308 18.327 19.000 -0.609 0.000 0.810 104 A HN 0.210 nan 8.150 nan 0.000 0.446 105 V N -0.509 119.460 119.914 0.092 0.000 3.596 105 V HA 0.197 4.305 4.120 -0.020 0.000 0.289 105 V C 0.826 177.065 176.094 0.241 0.000 1.336 105 V CA -0.168 62.252 62.300 0.200 0.000 1.137 105 V CB -0.785 31.157 31.823 0.198 0.000 0.966 105 V HN 0.486 nan 8.190 nan 0.000 0.428 106 R N 1.017 121.654 120.500 0.228 0.000 2.248 106 R HA 0.177 4.506 4.340 -0.020 0.000 0.337 106 R C -1.282 175.189 176.300 0.284 0.000 1.085 106 R CA -0.294 55.940 56.100 0.223 0.000 0.934 106 R CB 0.312 30.723 30.300 0.186 0.000 1.034 106 R HN 0.381 nan 8.270 nan 0.000 0.465 107 Y N 5.601 125.966 120.300 0.108 0.000 2.338 107 Y HA 0.202 4.741 4.550 -0.019 0.000 0.328 107 Y C -0.339 175.603 175.900 0.070 0.000 0.965 107 Y CA -1.372 56.785 58.100 0.096 0.000 1.208 107 Y CB 0.754 39.273 38.460 0.098 0.000 1.132 107 Y HN 0.792 nan 8.280 nan 0.000 0.469 108 N N 3.716 122.266 118.700 -0.250 0.000 2.828 108 N HA -0.191 4.537 4.740 -0.020 0.000 0.248 108 N C 0.859 176.298 175.510 -0.118 0.000 1.044 108 N CA 1.876 54.751 53.050 -0.292 0.000 0.851 108 N CB -1.307 36.858 38.487 -0.536 0.000 1.136 108 N HN 1.384 nan 8.380 nan 0.000 0.572 109 G N -1.550 107.231 108.800 -0.031 0.000 2.176 109 G HA2 -0.291 3.658 3.960 -0.020 0.000 0.232 109 G HA3 -0.291 3.658 3.960 -0.020 0.000 0.232 109 G C -0.114 174.787 174.900 0.002 0.000 0.986 109 G CA 0.493 45.590 45.100 -0.004 0.000 0.643 109 G HN 0.464 nan 8.290 nan 0.000 0.522 110 K N 0.117 120.525 120.400 0.013 0.000 2.259 110 K HA 0.668 4.976 4.320 -0.020 0.000 0.252 110 K C 0.184 176.829 176.600 0.075 0.000 0.936 110 K CA -0.881 55.420 56.287 0.024 0.000 0.810 110 K CB 1.893 34.401 32.500 0.013 0.000 1.143 110 K HN 0.120 nan 8.250 nan 0.000 0.427 111 L N 4.792 126.042 121.223 0.044 0.000 2.361 111 L HA 0.233 4.561 4.340 -0.020 0.000 0.278 111 L C 1.066 177.974 176.870 0.063 0.000 1.113 111 L CA -0.006 54.882 54.840 0.080 0.000 0.849 111 L CB 0.139 42.210 42.059 0.019 0.000 1.155 111 L HN 0.708 nan 8.230 nan 0.000 0.452 112 I N 0.010 120.649 120.570 0.116 0.000 4.082 112 I HA 0.622 4.781 4.170 -0.020 0.000 0.337 112 I C 0.465 176.598 176.117 0.026 0.000 1.352 112 I CA -0.162 61.185 61.300 0.079 0.000 1.097 112 I CB 0.475 38.563 38.000 0.148 0.000 1.048 112 I HN 0.506 nan 8.210 nan 0.000 0.393 113 A N 0.057 122.912 122.820 0.057 0.000 2.601 113 A HA 0.673 4.981 4.320 -0.020 0.000 0.291 113 A C -1.978 175.604 177.584 -0.004 0.000 1.075 113 A CA -0.460 51.619 52.037 0.071 0.000 0.671 113 A CB 0.581 19.800 19.000 0.365 0.000 1.277 113 A HN 0.142 nan 8.150 nan 0.000 0.417 114 Y N 1.321 121.681 120.300 0.101 0.000 2.327 114 Y HA 0.434 4.972 4.550 -0.021 0.000 0.336 114 Y C -1.968 173.876 175.900 -0.093 0.000 1.035 114 Y CA -1.835 56.292 58.100 0.046 0.000 1.165 114 Y CB 0.988 39.485 38.460 0.060 0.000 1.181 114 Y HN 0.378 nan 8.280 nan 0.000 0.494 115 P HA 0.064 nan 4.420 nan 0.000 0.276 115 P C 0.040 177.264 177.300 -0.126 0.000 1.235 115 P CA 0.121 63.095 63.100 -0.210 0.000 0.772 115 P CB 1.263 32.691 31.700 -0.454 0.000 0.871 116 I N 1.632 122.178 120.570 -0.041 0.000 2.900 116 I HA 0.299 4.457 4.170 -0.020 0.000 0.251 116 I C 1.099 177.235 176.117 0.031 0.000 1.102 116 I CA 0.411 61.735 61.300 0.041 0.000 1.457 116 I CB -1.244 36.849 38.000 0.154 0.000 1.285 116 I HN 0.319 nan 8.210 nan 0.000 0.459 117 A N 0.389 123.221 122.820 0.020 0.000 2.589 117 A HA 0.658 4.966 4.320 -0.020 0.000 0.296 117 A C -1.288 176.314 177.584 0.030 0.000 1.062 117 A CA -0.385 51.677 52.037 0.041 0.000 0.686 117 A CB 1.543 20.592 19.000 0.080 0.000 1.282 117 A HN -0.149 nan 8.150 nan 0.000 0.404 118 V N 1.673 121.619 119.914 0.053 0.000 2.398 118 V HA 0.476 4.584 4.120 -0.020 0.000 0.286 118 V C -0.246 175.917 176.094 0.115 0.000 1.026 118 V CA -0.263 62.093 62.300 0.094 0.000 0.868 118 V CB 1.284 33.200 31.823 0.155 0.000 0.982 118 V HN 0.895 nan 8.190 nan 0.000 0.443 119 E N 3.247 123.537 120.200 0.151 0.000 2.199 119 E HA 0.784 5.122 4.350 -0.020 0.000 0.265 119 E C -0.582 176.140 176.600 0.203 0.000 0.882 119 E CA -0.552 55.959 56.400 0.186 0.000 0.759 119 E CB 2.303 32.189 29.700 0.309 0.000 1.148 119 E HN 0.806 nan 8.360 nan 0.000 0.412 120 A N 3.286 126.185 122.820 0.132 0.000 2.454 120 A HA 0.601 4.910 4.320 -0.020 0.000 0.302 120 A C -0.821 176.783 177.584 0.034 0.000 1.079 120 A CA -0.741 51.364 52.037 0.114 0.000 0.731 120 A CB 0.878 19.933 19.000 0.092 0.000 1.299 120 A HN 0.593 nan 8.150 nan 0.000 0.413 121 L N 1.485 122.703 121.223 -0.007 0.000 2.397 121 L HA 0.448 4.776 4.340 -0.020 0.000 0.271 121 L C 0.484 177.344 176.870 -0.016 0.000 1.148 121 L CA 0.048 54.855 54.840 -0.055 0.000 0.825 121 L CB 1.312 43.297 42.059 -0.124 0.000 1.117 121 L HN 0.761 nan 8.230 nan 0.000 0.456 122 S N 1.780 117.479 115.700 -0.002 0.000 2.745 122 S HA 0.589 5.048 4.470 -0.020 0.000 0.306 122 S C -0.998 173.591 174.600 -0.018 0.000 1.137 122 S CA -0.655 57.556 58.200 0.017 0.000 0.900 122 S CB 2.021 65.269 63.200 0.081 0.000 1.176 122 S HN 0.367 nan 8.310 nan 0.000 0.520 123 L N 1.910 123.116 121.223 -0.029 0.000 2.305 123 L HA 0.598 4.926 4.340 -0.020 0.000 0.281 123 L C -1.353 175.515 176.870 -0.003 0.000 1.085 123 L CA 0.104 54.905 54.840 -0.065 0.000 0.813 123 L CB 0.115 42.115 42.059 -0.100 0.000 1.157 123 L HN 0.532 nan 8.230 nan 0.000 0.436 124 I N 6.169 126.683 120.570 -0.094 0.000 2.406 124 I HA 0.352 4.510 4.170 -0.020 0.000 0.290 124 I C -1.123 174.928 176.117 -0.109 0.000 0.999 124 I CA -0.764 60.449 61.300 -0.145 0.000 1.124 124 I CB 1.249 39.031 38.000 -0.363 0.000 1.289 124 I HN 0.624 nan 8.210 nan 0.000 0.441 125 Y N 4.327 124.683 120.300 0.093 0.000 2.536 125 Y HA 0.540 5.078 4.550 -0.020 0.000 0.347 125 Y C -0.625 175.535 175.900 0.435 0.000 1.000 125 Y CA -1.370 56.889 58.100 0.265 0.000 1.051 125 Y CB 0.978 39.495 38.460 0.095 0.000 1.259 125 Y HN 0.458 nan 8.280 nan 0.000 0.468 126 N N 3.020 121.979 118.700 0.431 0.000 2.406 126 N HA 0.116 4.844 4.740 -0.020 0.000 0.251 126 N C 0.117 175.724 175.510 0.162 0.000 1.069 126 N CA -0.026 53.095 53.050 0.119 0.000 0.947 126 N CB 1.063 39.496 38.487 -0.090 0.000 1.111 126 N HN 0.909 nan 8.380 nan 0.000 0.497 127 K N 2.014 122.435 120.400 0.036 0.000 2.283 127 K HA -0.094 4.214 4.320 -0.020 0.000 0.202 127 K C 0.408 177.061 176.600 0.089 0.000 1.048 127 K CA 1.018 57.380 56.287 0.125 0.000 0.948 127 K CB 0.354 32.860 32.500 0.010 0.000 0.742 127 K HN 0.492 nan 8.250 nan 0.000 0.458 128 D N 0.797 121.216 120.400 0.032 0.000 2.103 128 D HA -0.067 4.561 4.640 -0.020 0.000 0.199 128 D C 1.755 178.068 176.300 0.022 0.000 0.978 128 D CA 0.969 54.976 54.000 0.012 0.000 0.829 128 D CB -0.012 40.777 40.800 -0.019 0.000 0.981 128 D HN 0.077 nan 8.370 nan 0.000 0.464 129 L N -0.625 120.614 121.223 0.026 0.000 2.313 129 L HA 0.046 4.375 4.340 -0.020 0.000 0.214 129 L C 0.362 177.265 176.870 0.055 0.000 1.119 129 L CA 0.287 55.145 54.840 0.030 0.000 0.809 129 L CB 0.335 42.406 42.059 0.021 0.000 0.933 129 L HN -0.005 nan 8.230 nan 0.000 0.449 130 L N -0.215 121.071 121.223 0.104 0.000 2.492 130 L HA 0.348 4.676 4.340 -0.020 0.000 0.259 130 L C -2.154 174.785 176.870 0.116 0.000 1.229 130 L CA -1.280 53.616 54.840 0.094 0.000 0.903 130 L CB 1.067 43.196 42.059 0.116 0.000 1.114 130 L HN -0.249 nan 8.230 nan 0.000 0.494 131 P HA 0.023 nan 4.420 nan 0.000 0.217 131 P C -0.616 176.670 177.300 -0.024 0.000 1.151 131 P CA 1.019 64.159 63.100 0.067 0.000 0.828 131 P CB 0.188 31.904 31.700 0.027 0.000 0.788 132 N N 0.677 119.318 118.700 -0.099 0.000 2.626 132 N HA 0.253 4.981 4.740 -0.020 0.000 0.249 132 N C -2.607 172.752 175.510 -0.252 0.000 1.021 132 N CA -1.586 51.355 53.050 -0.182 0.000 0.886 132 N CB 0.754 39.174 38.487 -0.112 0.000 1.149 132 N HN 0.135 nan 8.380 nan 0.000 0.517 133 P HA 0.232 nan 4.420 nan 0.000 0.274 133 P C -2.574 174.557 177.300 -0.282 0.000 1.231 133 P CA -1.044 61.794 63.100 -0.436 0.000 0.790 133 P CB 0.278 31.480 31.700 -0.829 0.000 0.951 134 P HA 0.112 nan 4.420 nan 0.000 0.268 134 P C 0.603 177.794 177.300 -0.182 0.000 1.205 134 P CA -0.084 62.915 63.100 -0.169 0.000 0.771 134 P CB 0.735 32.343 31.700 -0.153 0.000 0.858 135 K N 0.217 120.536 120.400 -0.136 0.000 2.365 135 K HA 0.054 4.363 4.320 -0.020 0.000 0.197 135 K C 0.994 177.533 176.600 -0.102 0.000 1.042 135 K CA 0.888 57.106 56.287 -0.115 0.000 0.987 135 K CB -0.123 32.327 32.500 -0.084 0.000 0.779 135 K HN 0.689 nan 8.250 nan 0.000 0.484 136 T N -4.201 110.295 114.554 -0.097 0.000 2.893 136 T HA 0.261 4.600 4.350 -0.020 0.000 0.291 136 T C 0.622 175.282 174.700 -0.068 0.000 1.028 136 T CA -0.884 61.191 62.100 -0.043 0.000 0.995 136 T CB 0.966 69.835 68.868 0.002 0.000 1.051 136 T HN 0.111 nan 8.240 nan 0.000 0.470 137 W N 1.154 122.416 121.300 -0.062 0.000 2.321 137 W HA -0.026 4.622 4.660 -0.020 0.000 0.306 137 W C 2.130 178.668 176.519 0.031 0.000 1.217 137 W CA 1.465 58.767 57.345 -0.073 0.000 1.257 137 W CB -0.262 29.012 29.460 -0.311 0.000 1.145 137 W HN 0.803 nan 8.180 nan 0.000 0.509 138 E N -0.064 120.244 120.200 0.180 0.000 2.265 138 E HA -0.212 4.127 4.350 -0.020 0.000 0.196 138 E C 1.802 178.534 176.600 0.221 0.000 0.996 138 E CA 1.616 58.170 56.400 0.258 0.000 0.832 138 E CB -0.451 29.327 29.700 0.130 0.000 0.756 138 E HN 0.533 nan 8.360 nan 0.000 0.491 139 E N 0.115 120.386 120.200 0.118 0.000 2.479 139 E HA 0.013 4.352 4.350 -0.020 0.000 0.193 139 E C 1.613 178.232 176.600 0.032 0.000 1.049 139 E CA 0.059 56.492 56.400 0.056 0.000 0.870 139 E CB -0.028 29.677 29.700 0.008 0.000 0.944 139 E HN 0.276 nan 8.360 nan 0.000 0.492 140 I N 1.682 122.299 120.570 0.078 0.000 2.252 140 I HA -0.124 4.035 4.170 -0.020 0.000 0.245 140 I C -0.568 175.492 176.117 -0.096 0.000 1.102 140 I CA 0.687 62.000 61.300 0.023 0.000 1.385 140 I CB -1.117 36.943 38.000 0.101 0.000 1.064 140 I HN 0.077 nan 8.210 nan 0.000 0.414 141 P HA -0.249 nan 4.420 nan 0.000 0.216 141 P C 1.482 178.596 177.300 -0.309 0.000 1.157 141 P CA 2.142 64.904 63.100 -0.563 0.000 0.880 141 P CB -0.039 31.509 31.700 -0.254 0.000 0.791 142 A N -1.045 121.715 122.820 -0.099 0.000 1.898 142 A HA -0.166 4.143 4.320 -0.020 0.000 0.216 142 A C 2.151 179.717 177.584 -0.029 0.000 1.181 142 A CA 1.417 53.434 52.037 -0.033 0.000 0.620 142 A CB -1.640 17.358 19.000 -0.004 0.000 0.819 142 A HN 0.152 nan 8.150 nan 0.000 0.442 143 L N 0.362 121.562 121.223 -0.039 0.000 2.046 143 L HA -0.161 4.168 4.340 -0.020 0.000 0.208 143 L C 1.890 178.754 176.870 -0.009 0.000 1.077 143 L CA 2.689 57.516 54.840 -0.022 0.000 0.747 143 L CB -0.734 41.309 42.059 -0.027 0.000 0.896 143 L HN 0.481 nan 8.230 nan 0.000 0.432 144 D N -0.749 119.629 120.400 -0.037 0.000 2.149 144 D HA -0.219 4.410 4.640 -0.020 0.000 0.198 144 D C 2.099 178.442 176.300 0.072 0.000 0.990 144 D CA 1.410 55.425 54.000 0.025 0.000 0.839 144 D CB 0.084 40.906 40.800 0.037 0.000 0.948 144 D HN 0.341 nan 8.370 nan 0.000 0.460 145 K N -0.047 120.388 120.400 0.058 0.000 2.155 145 K HA -0.074 4.235 4.320 -0.020 0.000 0.203 145 K C 2.064 178.692 176.600 0.046 0.000 1.052 145 K CA 0.794 57.127 56.287 0.076 0.000 0.948 145 K CB 0.095 32.642 32.500 0.078 0.000 0.728 145 K HN 0.129 nan 8.250 nan 0.000 0.448 146 E N 1.134 121.352 120.200 0.029 0.000 2.031 146 E HA -0.163 4.175 4.350 -0.020 0.000 0.193 146 E C 2.144 178.759 176.600 0.025 0.000 0.994 146 E CA 1.139 57.553 56.400 0.022 0.000 0.800 146 E CB -0.311 29.397 29.700 0.013 0.000 0.752 146 E HN 0.261 nan 8.360 nan 0.000 0.447 147 L N 1.093 122.333 121.223 0.030 0.000 2.046 147 L HA -0.192 4.137 4.340 -0.020 0.000 0.208 147 L C 2.482 179.373 176.870 0.034 0.000 1.077 147 L CA 1.138 55.997 54.840 0.032 0.000 0.747 147 L CB -0.426 41.655 42.059 0.038 0.000 0.896 147 L HN 0.007 nan 8.230 nan 0.000 0.432 148 K N 0.352 120.780 120.400 0.046 0.000 2.020 148 K HA -0.195 4.114 4.320 -0.020 0.000 0.212 148 K C 2.187 178.805 176.600 0.030 0.000 1.050 148 K CA 1.667 57.980 56.287 0.043 0.000 0.929 148 K CB -0.749 31.786 32.500 0.057 0.000 0.714 148 K HN 0.313 nan 8.250 nan 0.000 0.443 149 A N 1.347 124.184 122.820 0.028 0.000 2.093 149 A HA -0.224 4.085 4.320 -0.020 0.000 0.222 149 A C 2.036 179.629 177.584 0.015 0.000 1.162 149 A CA 1.961 54.010 52.037 0.020 0.000 0.655 149 A CB -0.340 18.671 19.000 0.019 0.000 0.805 149 A HN 0.330 nan 8.150 nan 0.000 0.461 150 K N -2.170 118.239 120.400 0.016 0.000 2.358 150 K HA 0.285 4.593 4.320 -0.020 0.000 0.197 150 K C 0.914 177.520 176.600 0.009 0.000 1.025 150 K CA 0.643 56.936 56.287 0.011 0.000 1.104 150 K CB 0.015 32.521 32.500 0.009 0.000 0.855 150 K HN 0.666 nan 8.250 nan 0.000 0.531 151 G N 1.481 110.288 108.800 0.013 0.000 2.157 151 G HA2 -0.233 3.715 3.960 -0.020 0.000 0.239 151 G HA3 -0.233 3.715 3.960 -0.020 0.000 0.239 151 G C -0.378 174.530 174.900 0.014 0.000 0.982 151 G CA 0.130 45.237 45.100 0.011 0.000 0.650 151 G HN 0.274 nan 8.290 nan 0.000 0.527 152 K N 0.030 120.442 120.400 0.019 0.000 2.306 152 K HA 0.762 5.070 4.320 -0.020 0.000 0.236 152 K C -0.022 176.603 176.600 0.042 0.000 1.013 152 K CA -0.183 56.119 56.287 0.024 0.000 0.857 152 K CB 1.975 34.485 32.500 0.016 0.000 1.214 152 K HN 0.472 nan 8.250 nan 0.000 0.449 153 S N -0.894 114.839 115.700 0.054 0.000 2.566 153 S HA 0.504 4.962 4.470 -0.020 0.000 0.298 153 S C 0.688 175.341 174.600 0.087 0.000 1.083 153 S CA -0.576 57.669 58.200 0.076 0.000 0.978 153 S CB 1.796 65.045 63.200 0.083 0.000 1.073 153 S HN 0.680 nan 8.310 nan 0.000 0.491 154 A N 1.100 123.973 122.820 0.089 0.000 1.877 154 A HA 0.288 4.596 4.320 -0.020 0.000 0.216 154 A C 0.659 178.311 177.584 0.113 0.000 1.186 154 A CA 1.456 53.542 52.037 0.081 0.000 0.620 154 A CB -0.682 18.346 19.000 0.048 0.000 0.822 154 A HN 1.217 nan 8.150 nan 0.000 0.443 155 L N -1.603 119.705 121.223 0.142 0.000 2.526 155 L HA 0.650 4.978 4.340 -0.020 0.000 0.263 155 L C -1.349 175.655 176.870 0.224 0.000 0.943 155 L CA -0.137 54.814 54.840 0.185 0.000 0.859 155 L CB 1.759 43.925 42.059 0.178 0.000 1.313 155 L HN 0.278 nan 8.230 nan 0.000 0.406 156 M N 6.242 125.983 119.600 0.236 0.000 2.213 156 M HA 0.578 5.046 4.480 -0.020 0.000 0.286 156 M C -1.478 174.967 176.300 0.242 0.000 1.008 156 M CA -0.409 54.993 55.300 0.170 0.000 0.937 156 M CB 1.928 34.589 32.600 0.102 0.000 1.600 156 M HN 0.628 nan 8.290 nan 0.000 0.450 157 F N 0.477 120.424 119.950 -0.006 0.000 2.685 157 F HA 0.585 5.100 4.527 -0.020 0.000 0.315 157 F C -0.530 175.180 175.800 -0.149 0.000 1.126 157 F CA -1.314 56.638 58.000 -0.081 0.000 0.950 157 F CB 0.839 39.851 39.000 0.020 0.000 1.360 157 F HN 0.452 nan 8.300 nan 0.000 0.469 158 N N 1.872 120.420 118.700 -0.253 0.000 2.412 158 N HA 0.100 4.828 4.740 -0.020 0.000 0.279 158 N C 0.308 175.687 175.510 -0.220 0.000 1.287 158 N CA 0.176 52.988 53.050 -0.397 0.000 0.948 158 N CB 0.200 38.244 38.487 -0.739 0.000 1.255 158 N HN 0.792 nan 8.380 nan 0.000 0.485 159 L N 1.889 122.961 121.223 -0.251 0.000 2.554 159 L HA 0.017 4.345 4.340 -0.020 0.000 0.226 159 L C 1.579 178.456 176.870 0.011 0.000 1.137 159 L CA 0.301 55.038 54.840 -0.172 0.000 0.863 159 L CB -0.042 41.869 42.059 -0.246 0.000 0.985 159 L HN 0.487 nan 8.230 nan 0.000 0.451 160 Q N -0.189 119.633 119.800 0.038 0.000 2.269 160 Q HA 0.091 4.419 4.340 -0.020 0.000 0.201 160 Q C 0.336 176.431 176.000 0.158 0.000 0.946 160 Q CA 0.726 56.578 55.803 0.082 0.000 0.877 160 Q CB 0.370 29.145 28.738 0.061 0.000 0.963 160 Q HN 0.341 nan 8.270 nan 0.000 0.472 161 E N 1.303 121.662 120.200 0.265 0.000 2.158 161 E HA 0.171 4.510 4.350 -0.020 0.000 0.271 161 E C -1.812 175.047 176.600 0.432 0.000 0.911 161 E CA -2.093 54.506 56.400 0.332 0.000 0.767 161 E CB 1.816 31.782 29.700 0.443 0.000 1.120 161 E HN -0.096 nan 8.360 nan 0.000 0.405 162 P HA -0.175 nan 4.420 nan 0.000 0.222 162 P C 1.333 178.986 177.300 0.588 0.000 1.147 162 P CA 0.825 64.193 63.100 0.447 0.000 0.790 162 P CB 0.075 32.046 31.700 0.451 0.000 0.780 163 Y N 0.400 120.829 120.300 0.214 0.000 2.181 163 Y HA -0.241 4.298 4.550 -0.018 0.000 0.284 163 Y C 1.863 177.839 175.900 0.127 0.000 1.179 163 Y CA 1.708 59.842 58.100 0.057 0.000 1.179 163 Y CB -1.072 37.130 38.460 -0.431 0.000 0.973 163 Y HN -0.173 nan 8.280 nan 0.000 0.519 164 F N -1.221 118.943 119.950 0.357 0.000 2.473 164 F HA -0.026 4.488 4.527 -0.021 0.000 0.294 164 F C 2.483 178.497 175.800 0.357 0.000 1.103 164 F CA 1.279 59.469 58.000 0.317 0.000 1.442 164 F CB -0.630 38.691 39.000 0.535 0.000 1.097 164 F HN 0.070 nan 8.300 nan 0.000 0.547 165 T N -3.399 111.502 114.554 0.577 0.000 3.051 165 T HA -0.152 4.186 4.350 -0.020 0.000 0.255 165 T C 1.904 176.745 174.700 0.236 0.000 1.085 165 T CA 0.069 62.418 62.100 0.415 0.000 1.109 165 T CB -0.736 68.349 68.868 0.362 0.000 0.921 165 T HN 0.481 nan 8.240 nan 0.000 0.488 166 W N 3.073 124.472 121.300 0.165 0.000 2.321 166 W HA -0.088 4.562 4.660 -0.017 0.000 0.306 166 W C -1.638 174.871 176.519 -0.017 0.000 1.217 166 W CA 1.394 58.803 57.345 0.106 0.000 1.257 166 W CB -1.216 28.412 29.460 0.280 0.000 1.145 166 W HN 0.282 nan 8.180 nan 0.000 0.509 167 P HA -0.247 nan 4.420 nan 0.000 0.216 167 P C 1.840 178.996 177.300 -0.240 0.000 1.157 167 P CA 1.829 64.856 63.100 -0.121 0.000 0.880 167 P CB -0.549 31.158 31.700 0.013 0.000 0.791 168 L N -0.981 120.067 121.223 -0.292 0.000 2.056 168 L HA -0.082 4.246 4.340 -0.020 0.000 0.207 168 L C 2.259 178.805 176.870 -0.540 0.000 1.078 168 L CA 1.639 56.144 54.840 -0.558 0.000 0.749 168 L CB -1.218 40.281 42.059 -0.933 0.000 0.901 168 L HN -0.134 nan 8.230 nan 0.000 0.433 169 I N -0.454 119.808 120.570 -0.515 0.000 2.315 169 I HA -0.239 3.919 4.170 -0.020 0.000 0.248 169 I C 2.411 178.160 176.117 -0.614 0.000 1.117 169 I CA 1.139 62.131 61.300 -0.514 0.000 1.404 169 I CB -0.476 37.255 38.000 -0.447 0.000 1.071 169 I HN 0.336 nan 8.210 nan 0.000 0.419 170 A N 0.418 122.704 122.820 -0.890 0.000 2.067 170 A HA 0.085 4.393 4.320 -0.020 0.000 0.217 170 A C 2.501 179.893 177.584 -0.319 0.000 1.156 170 A CA 1.117 52.718 52.037 -0.726 0.000 0.683 170 A CB -0.513 17.896 19.000 -0.985 0.000 0.808 170 A HN 0.384 nan 8.150 nan 0.000 0.455 171 A N 0.241 122.926 122.820 -0.225 0.000 1.892 171 A HA -0.238 4.070 4.320 -0.020 0.000 0.218 171 A C 1.782 179.354 177.584 -0.020 0.000 1.188 171 A CA 2.172 54.173 52.037 -0.061 0.000 0.631 171 A CB -0.485 18.547 19.000 0.053 0.000 0.822 171 A HN 0.453 nan 8.150 nan 0.000 0.447 172 D N -2.862 117.552 120.400 0.022 0.000 2.349 172 D HA 0.325 4.953 4.640 -0.020 0.000 0.214 172 D C 0.897 177.185 176.300 -0.021 0.000 1.063 172 D CA 1.075 55.066 54.000 -0.015 0.000 0.847 172 D CB 0.149 40.946 40.800 -0.005 0.000 0.933 172 D HN 0.520 nan 8.370 nan 0.000 0.513 173 G N -1.100 107.680 108.800 -0.034 0.000 2.321 173 G HA2 -0.033 3.915 3.960 -0.020 0.000 0.174 173 G HA3 -0.033 3.915 3.960 -0.020 0.000 0.174 173 G C 0.652 175.577 174.900 0.042 0.000 1.008 173 G CA -0.258 44.850 45.100 0.014 0.000 0.739 173 G HN 0.486 nan 8.290 nan 0.000 0.502 174 G N 0.211 108.949 108.800 -0.102 0.000 2.491 174 G HA2 0.648 4.596 3.960 -0.020 0.000 0.242 174 G HA3 0.648 4.596 3.960 -0.020 0.000 0.242 174 G C -0.243 174.659 174.900 0.005 0.000 1.266 174 G CA 0.509 45.510 45.100 -0.165 0.000 0.844 174 G HN 1.496 nan 8.290 nan 0.000 0.571 175 Y N -2.066 118.302 120.300 0.113 0.000 2.638 175 Y HA 0.689 5.227 4.550 -0.020 0.000 0.335 175 Y C 0.671 176.720 175.900 0.248 0.000 1.155 175 Y CA -0.747 57.502 58.100 0.249 0.000 1.046 175 Y CB 0.960 39.494 38.460 0.124 0.000 1.303 175 Y HN 0.632 nan 8.280 nan 0.000 0.460 176 A N 1.105 123.983 122.820 0.098 0.000 1.850 176 A HA 0.411 4.719 4.320 -0.020 0.000 0.212 176 A C -0.444 176.719 177.584 -0.700 0.000 1.208 176 A CA 1.065 52.666 52.037 -0.726 0.000 0.609 176 A CB -0.204 17.958 19.000 -1.397 0.000 0.860 176 A HN 0.572 nan 8.150 nan 0.000 0.448 177 F N -0.941 119.084 119.950 0.124 0.000 2.653 177 F HA 0.414 4.929 4.527 -0.021 0.000 0.327 177 F C -0.312 175.734 175.800 0.410 0.000 1.195 177 F CA -1.314 56.811 58.000 0.208 0.000 0.993 177 F CB 1.521 40.532 39.000 0.019 0.000 1.259 177 F HN -0.011 nan 8.300 nan 0.000 0.478 178 K N 2.655 123.401 120.400 0.577 0.000 2.466 178 K HA -0.036 4.272 4.320 -0.020 0.000 0.278 178 K C -1.349 175.452 176.600 0.334 0.000 1.048 178 K CA 0.391 56.832 56.287 0.256 0.000 1.088 178 K CB -0.129 32.484 32.500 0.189 0.000 0.884 178 K HN 0.513 nan 8.250 nan 0.000 0.478 179 Y N 3.841 124.199 120.300 0.096 0.000 2.367 179 Y HA 0.190 4.728 4.550 -0.020 0.000 0.342 179 Y C 0.489 176.320 175.900 -0.115 0.000 0.979 179 Y CA -0.340 57.727 58.100 -0.054 0.000 1.161 179 Y CB 1.190 39.623 38.460 -0.044 0.000 1.155 179 Y HN 0.892 nan 8.280 nan 0.000 0.503 180 E N 2.791 122.660 120.200 -0.553 0.000 2.192 180 E HA 0.158 4.496 4.350 -0.020 0.000 0.196 180 E C -0.490 175.803 176.600 -0.511 0.000 0.922 180 E CA 0.337 56.490 56.400 -0.412 0.000 0.924 180 E CB 0.400 29.968 29.700 -0.220 0.000 0.911 180 E HN 0.627 nan 8.360 nan 0.000 0.478 181 N N -0.668 117.689 118.700 -0.571 0.000 2.707 181 N HA 0.286 5.014 4.740 -0.020 0.000 0.249 181 N C -0.792 174.454 175.510 -0.441 0.000 1.299 181 N CA 0.227 53.031 53.050 -0.410 0.000 0.769 181 N CB 1.882 40.245 38.487 -0.207 0.000 1.236 181 N HN 0.249 nan 8.380 nan 0.000 0.524 182 G N 0.758 109.183 108.800 -0.624 0.000 2.212 182 G HA2 -0.345 3.603 3.960 -0.020 0.000 0.267 182 G HA3 -0.345 3.603 3.960 -0.020 0.000 0.267 182 G C 0.158 174.975 174.900 -0.138 0.000 1.002 182 G CA 0.834 45.851 45.100 -0.138 0.000 0.729 182 G HN 0.426 nan 8.290 nan 0.000 0.517 183 K N -1.868 118.246 120.400 -0.478 0.000 2.372 183 K HA 0.716 5.025 4.320 -0.020 0.000 0.251 183 K C -1.410 174.986 176.600 -0.340 0.000 1.055 183 K CA -0.971 55.173 56.287 -0.239 0.000 0.879 183 K CB 1.555 33.965 32.500 -0.150 0.000 1.384 183 K HN 0.021 nan 8.250 nan 0.000 0.465 184 Y N 0.038 120.426 120.300 0.146 0.000 2.433 184 Y HA 0.158 4.697 4.550 -0.018 0.000 0.337 184 Y C -0.825 175.114 175.900 0.065 0.000 1.026 184 Y CA -1.142 57.054 58.100 0.161 0.000 1.037 184 Y CB 1.765 40.300 38.460 0.124 0.000 1.245 184 Y HN 0.435 nan 8.280 nan 0.000 0.443 185 D N 3.921 124.486 120.400 0.276 0.000 2.396 185 D HA 0.180 4.809 4.640 -0.020 0.000 0.225 185 D C 0.902 177.337 176.300 0.224 0.000 1.121 185 D CA -0.293 53.820 54.000 0.189 0.000 0.853 185 D CB 0.759 41.663 40.800 0.174 0.000 1.043 185 D HN 0.665 nan 8.370 nan 0.000 0.500 186 I N 0.595 121.214 120.570 0.082 0.000 3.176 186 I HA -0.003 4.155 4.170 -0.020 0.000 0.275 186 I C 1.319 177.579 176.117 0.238 0.000 1.298 186 I CA 0.496 61.817 61.300 0.036 0.000 1.445 186 I CB 0.111 38.011 38.000 -0.165 0.000 1.075 186 I HN 0.042 nan 8.210 nan 0.000 0.482 187 K N 0.475 120.991 120.400 0.193 0.000 2.352 187 K HA 0.057 4.365 4.320 -0.020 0.000 0.194 187 K C 0.187 176.904 176.600 0.194 0.000 1.038 187 K CA 0.108 56.498 56.287 0.172 0.000 1.023 187 K CB 0.228 32.798 32.500 0.118 0.000 0.840 187 K HN 0.216 nan 8.250 nan 0.000 0.519 188 D N 1.497 122.046 120.400 0.249 0.000 2.467 188 D HA 0.111 4.740 4.640 -0.020 0.000 0.220 188 D C -1.229 175.266 176.300 0.325 0.000 1.103 188 D CA -0.226 53.935 54.000 0.269 0.000 0.886 188 D CB 0.722 41.691 40.800 0.283 0.000 1.025 188 D HN -0.272 nan 8.370 nan 0.000 0.514 189 V N 2.778 122.783 119.914 0.152 0.000 2.483 189 V HA 0.581 4.690 4.120 -0.020 0.000 0.295 189 V C 1.298 177.191 176.094 -0.335 0.000 1.035 189 V CA -0.682 61.580 62.300 -0.064 0.000 0.896 189 V CB 1.957 33.739 31.823 -0.069 0.000 0.986 189 V HN 0.635 nan 8.190 nan 0.000 0.447 190 G N 2.637 110.902 108.800 -0.891 0.000 3.820 190 G HA2 0.231 4.179 3.960 -0.020 0.000 0.293 190 G HA3 0.231 4.179 3.960 -0.020 0.000 0.293 190 G C 0.655 175.268 174.900 -0.479 0.000 1.152 190 G CA 0.073 44.378 45.100 -1.325 0.000 0.921 190 G HN 0.528 nan 8.290 nan 0.000 0.544 191 V N -0.238 119.560 119.914 -0.193 0.000 3.235 191 V HA 0.050 4.158 4.120 -0.020 0.000 0.259 191 V C 1.322 177.403 176.094 -0.022 0.000 1.133 191 V CA 1.481 63.793 62.300 0.019 0.000 1.128 191 V CB 0.642 32.524 31.823 0.099 0.000 0.757 191 V HN 0.377 nan 8.190 nan 0.000 0.469 192 D N -0.196 120.167 120.400 -0.062 0.000 2.623 192 D HA 0.105 4.734 4.640 -0.020 0.000 0.252 192 D C 0.437 176.718 176.300 -0.032 0.000 1.294 192 D CA -0.195 53.787 54.000 -0.030 0.000 0.824 192 D CB -0.025 40.768 40.800 -0.012 0.000 1.070 192 D HN 0.568 nan 8.370 nan 0.000 0.487 193 N N -0.547 118.121 118.700 -0.053 0.000 2.418 193 N HA 0.344 5.073 4.740 -0.020 0.000 0.283 193 N C 1.387 176.894 175.510 -0.005 0.000 1.267 193 N CA 0.020 53.058 53.050 -0.020 0.000 0.975 193 N CB 0.067 38.551 38.487 -0.004 0.000 1.167 193 N HN -0.148 nan 8.380 nan 0.000 0.581 194 A N -0.677 122.150 122.820 0.011 0.000 1.883 194 A HA -0.013 4.295 4.320 -0.020 0.000 0.217 194 A C 2.036 179.629 177.584 0.015 0.000 1.186 194 A CA 2.079 54.124 52.037 0.014 0.000 0.624 194 A CB -1.773 17.236 19.000 0.014 0.000 0.822 194 A HN 0.800 nan 8.150 nan 0.000 0.444 195 G N -0.893 107.912 108.800 0.009 0.000 2.422 195 G HA2 0.070 4.018 3.960 -0.020 0.000 0.218 195 G HA3 0.070 4.018 3.960 -0.020 0.000 0.218 195 G C 1.684 176.576 174.900 -0.013 0.000 1.140 195 G CA 1.342 46.447 45.100 0.009 0.000 0.775 195 G HN 0.787 nan 8.290 nan 0.000 0.545 196 A N 0.929 123.717 122.820 -0.054 0.000 1.898 196 A HA 0.053 4.361 4.320 -0.020 0.000 0.216 196 A C 2.296 179.850 177.584 -0.051 0.000 1.181 196 A CA 1.875 53.855 52.037 -0.094 0.000 0.620 196 A CB -0.315 18.635 19.000 -0.082 0.000 0.819 196 A HN 0.356 nan 8.150 nan 0.000 0.442 197 K N -0.150 120.243 120.400 -0.012 0.000 2.026 197 K HA -0.053 4.256 4.320 -0.020 0.000 0.208 197 K C 2.326 178.948 176.600 0.037 0.000 1.048 197 K CA 1.147 57.439 56.287 0.009 0.000 0.929 197 K CB -0.366 32.145 32.500 0.018 0.000 0.713 197 K HN 0.425 nan 8.250 nan 0.000 0.439 198 A N 1.276 124.148 122.820 0.086 0.000 1.883 198 A HA -0.151 4.157 4.320 -0.020 0.000 0.217 198 A C 2.431 180.121 177.584 0.177 0.000 1.186 198 A CA 2.153 54.317 52.037 0.212 0.000 0.624 198 A CB -1.394 17.779 19.000 0.289 0.000 0.822 198 A HN 0.451 nan 8.150 nan 0.000 0.444 199 G N -0.546 108.259 108.800 0.008 0.000 2.421 199 G HA2 -0.120 3.828 3.960 -0.020 0.000 0.216 199 G HA3 -0.120 3.828 3.960 -0.020 0.000 0.216 199 G C 1.475 176.187 174.900 -0.312 0.000 1.171 199 G CA 1.192 46.055 45.100 -0.396 0.000 0.775 199 G HN 0.468 nan 8.290 nan 0.000 0.543 200 L N 0.976 122.109 121.223 -0.151 0.000 2.141 200 L HA 0.071 4.399 4.340 -0.020 0.000 0.209 200 L C 2.881 179.719 176.870 -0.054 0.000 1.094 200 L CA 2.204 56.989 54.840 -0.091 0.000 0.763 200 L CB -0.876 41.158 42.059 -0.042 0.000 0.908 200 L HN 0.178 nan 8.230 nan 0.000 0.437 201 T N -0.807 113.737 114.554 -0.015 0.000 2.746 201 T HA -0.217 4.121 4.350 -0.020 0.000 0.267 201 T C 1.661 176.370 174.700 0.015 0.000 1.039 201 T CA 1.819 63.929 62.100 0.017 0.000 1.142 201 T CB -0.522 68.383 68.868 0.062 0.000 0.866 201 T HN 0.350 nan 8.240 nan 0.000 0.444 202 F N 1.358 121.225 119.950 -0.138 0.000 2.102 202 F HA -0.053 4.462 4.527 -0.020 0.000 0.298 202 F C 2.044 177.755 175.800 -0.148 0.000 1.105 202 F CA 0.932 58.835 58.000 -0.163 0.000 1.239 202 F CB -0.334 38.420 39.000 -0.409 0.000 0.991 202 F HN 0.043 nan 8.300 nan 0.000 0.474 203 L N -0.401 120.769 121.223 -0.089 0.000 2.083 203 L HA -0.167 4.161 4.340 -0.020 0.000 0.209 203 L C 2.040 178.854 176.870 -0.092 0.000 1.083 203 L CA 1.468 56.259 54.840 -0.081 0.000 0.752 203 L CB -0.610 41.415 42.059 -0.057 0.000 0.899 203 L HN 0.035 nan 8.230 nan 0.000 0.433 204 V N -0.304 119.558 119.914 -0.085 0.000 2.453 204 V HA -0.213 3.895 4.120 -0.020 0.000 0.247 204 V C 2.104 178.143 176.094 -0.092 0.000 1.048 204 V CA 1.720 63.980 62.300 -0.067 0.000 1.049 204 V CB -0.725 31.073 31.823 -0.041 0.000 0.672 204 V HN 0.460 nan 8.190 nan 0.000 0.457 205 D N 0.132 120.449 120.400 -0.139 0.000 2.178 205 D HA -0.111 4.518 4.640 -0.020 0.000 0.201 205 D C 2.112 178.307 176.300 -0.174 0.000 0.980 205 D CA 1.052 54.953 54.000 -0.165 0.000 0.842 205 D CB -0.121 40.560 40.800 -0.199 0.000 0.948 205 D HN 0.334 nan 8.370 nan 0.000 0.472 206 L N 0.203 121.298 121.223 -0.213 0.000 2.093 206 L HA -0.096 4.232 4.340 -0.020 0.000 0.208 206 L C 2.368 179.222 176.870 -0.025 0.000 1.085 206 L CA 0.639 55.451 54.840 -0.046 0.000 0.755 206 L CB -0.154 41.906 42.059 0.001 0.000 0.904 206 L HN 0.033 nan 8.230 nan 0.000 0.435 207 I N -0.343 120.192 120.570 -0.058 0.000 2.277 207 I HA -0.267 3.892 4.170 -0.020 0.000 0.243 207 I C 2.652 178.719 176.117 -0.084 0.000 1.094 207 I CA 0.974 62.237 61.300 -0.061 0.000 1.393 207 I CB -0.299 37.668 38.000 -0.054 0.000 1.078 207 I HN 0.205 nan 8.210 nan 0.000 0.417 208 K N 1.760 122.110 120.400 -0.083 0.000 2.044 208 K HA -0.225 4.083 4.320 -0.020 0.000 0.210 208 K C 1.186 177.716 176.600 -0.117 0.000 1.049 208 K CA 2.289 58.526 56.287 -0.082 0.000 0.927 208 K CB -0.259 32.200 32.500 -0.067 0.000 0.713 208 K HN 0.376 nan 8.250 nan 0.000 0.443 209 N N 0.602 119.202 118.700 -0.167 0.000 2.421 209 N HA 0.041 4.769 4.740 -0.020 0.000 0.201 209 N C -0.663 174.554 175.510 -0.488 0.000 1.198 209 N CA 0.100 52.978 53.050 -0.286 0.000 0.838 209 N CB 0.342 38.670 38.487 -0.266 0.000 1.011 209 N HN 0.179 nan 8.380 nan 0.000 0.463 210 K N -0.616 119.603 120.400 -0.302 0.000 3.281 210 K HA -0.230 4.079 4.320 -0.020 0.000 0.295 210 K C -0.193 176.269 176.600 -0.229 0.000 1.233 210 K CA 0.465 56.612 56.287 -0.233 0.000 0.866 210 K CB -1.303 31.095 32.500 -0.171 0.000 1.265 210 K HN 0.516 nan 8.250 nan 0.000 0.482 211 H N -0.907 118.160 119.070 -0.005 0.000 2.512 211 H HA 0.189 4.733 4.556 -0.020 0.000 0.279 211 H C 1.102 176.448 175.328 0.030 0.000 0.999 211 H CA 0.921 56.980 56.048 0.019 0.000 1.283 211 H CB 0.234 30.013 29.762 0.030 0.000 1.421 211 H HN 0.276 nan 8.280 nan 0.000 0.554 212 M N -0.386 119.265 119.600 0.084 0.000 2.716 212 M HA 0.249 4.717 4.480 -0.020 0.000 0.278 212 M C -0.732 175.554 176.300 -0.023 0.000 1.281 212 M CA -0.853 54.467 55.300 0.033 0.000 0.814 212 M CB 2.694 35.309 32.600 0.025 0.000 1.719 212 M HN -0.158 nan 8.290 nan 0.000 0.457 213 N N 0.093 118.764 118.700 -0.048 0.000 2.314 213 N HA 0.513 5.241 4.740 -0.020 0.000 0.294 213 N C 0.002 175.469 175.510 -0.072 0.000 1.029 213 N CA -0.035 52.983 53.050 -0.052 0.000 0.845 213 N CB 2.144 40.607 38.487 -0.040 0.000 1.321 213 N HN 0.798 nan 8.380 nan 0.000 0.481 214 A N 2.577 125.362 122.820 -0.059 0.000 2.084 214 A HA -0.143 4.165 4.320 -0.020 0.000 0.221 214 A C 0.940 178.492 177.584 -0.053 0.000 1.161 214 A CA 1.460 53.463 52.037 -0.056 0.000 0.653 214 A CB -0.069 18.909 19.000 -0.037 0.000 0.802 214 A HN 0.727 nan 8.150 nan 0.000 0.457 215 D N -0.768 119.604 120.400 -0.047 0.000 2.349 215 D HA 0.061 4.689 4.640 -0.020 0.000 0.214 215 D C 0.080 176.354 176.300 -0.044 0.000 1.063 215 D CA 0.331 54.310 54.000 -0.035 0.000 0.847 215 D CB -0.127 40.660 40.800 -0.023 0.000 0.933 215 D HN 0.244 nan 8.370 nan 0.000 0.513 216 T N 2.667 117.178 114.554 -0.072 0.000 2.908 216 T HA 0.154 4.492 4.350 -0.020 0.000 0.301 216 T C 0.244 174.886 174.700 -0.097 0.000 1.019 216 T CA 0.068 62.114 62.100 -0.090 0.000 1.152 216 T CB 0.761 69.548 68.868 -0.134 0.000 0.966 216 T HN 0.210 nan 8.240 nan 0.000 0.540 217 D N 1.154 121.515 120.400 -0.065 0.000 2.727 217 D HA 0.164 4.792 4.640 -0.020 0.000 0.264 217 D C 0.938 177.214 176.300 -0.039 0.000 1.101 217 D CA -1.043 52.937 54.000 -0.033 0.000 1.122 217 D CB 0.143 40.957 40.800 0.024 0.000 1.390 217 D HN 0.337 nan 8.370 nan 0.000 0.606 218 Y N 0.592 120.834 120.300 -0.097 0.000 2.081 218 Y HA -0.280 4.260 4.550 -0.018 0.000 0.280 218 Y C 2.653 178.543 175.900 -0.016 0.000 1.163 218 Y CA 3.624 61.676 58.100 -0.081 0.000 1.135 218 Y CB -0.259 38.190 38.460 -0.019 0.000 0.970 218 Y HN 0.464 nan 8.280 nan 0.000 0.498 219 S N -0.455 115.348 115.700 0.171 0.000 2.383 219 S HA -0.187 4.271 4.470 -0.020 0.000 0.227 219 S C 1.975 176.585 174.600 0.016 0.000 1.026 219 S CA 1.478 59.748 58.200 0.117 0.000 0.981 219 S CB -0.967 62.315 63.200 0.137 0.000 0.818 219 S HN 0.532 nan 8.310 nan 0.000 0.472 220 I N 2.104 122.672 120.570 -0.004 0.000 2.202 220 I HA -0.087 4.071 4.170 -0.020 0.000 0.242 220 I C 3.099 179.196 176.117 -0.034 0.000 1.091 220 I CA 1.152 62.444 61.300 -0.014 0.000 1.368 220 I CB -0.611 37.379 38.000 -0.017 0.000 1.058 220 I HN 0.439 nan 8.210 nan 0.000 0.410 221 A N 0.123 122.894 122.820 -0.083 0.000 1.933 221 A HA -0.263 4.045 4.320 -0.020 0.000 0.218 221 A C 2.288 179.830 177.584 -0.070 0.000 1.175 221 A CA 1.934 53.923 52.037 -0.080 0.000 0.628 221 A CB -0.625 18.291 19.000 -0.140 0.000 0.814 221 A HN 0.515 nan 8.150 nan 0.000 0.444 222 E N -0.051 120.050 120.200 -0.165 0.000 2.047 222 E HA -0.104 4.234 4.350 -0.020 0.000 0.191 222 E C 2.130 178.741 176.600 0.019 0.000 0.987 222 E CA 1.053 57.384 56.400 -0.115 0.000 0.799 222 E CB -0.298 29.286 29.700 -0.192 0.000 0.752 222 E HN 0.496 nan 8.360 nan 0.000 0.449 223 A N 1.132 123.960 122.820 0.013 0.000 1.940 223 A HA -0.139 4.169 4.320 -0.020 0.000 0.219 223 A C 2.358 179.960 177.584 0.030 0.000 1.176 223 A CA 1.919 53.972 52.037 0.027 0.000 0.631 223 A CB -0.740 18.273 19.000 0.023 0.000 0.814 223 A HN 0.440 nan 8.150 nan 0.000 0.446 224 A N -1.460 121.385 122.820 0.041 0.000 1.897 224 A HA 0.054 4.363 4.320 -0.020 0.000 0.215 224 A C 2.053 179.670 177.584 0.054 0.000 1.181 224 A CA 1.413 53.476 52.037 0.043 0.000 0.620 224 A CB -0.636 18.396 19.000 0.054 0.000 0.821 224 A HN 0.610 nan 8.150 nan 0.000 0.443 225 F N 1.478 121.410 119.950 -0.030 0.000 2.084 225 F HA -0.168 4.347 4.527 -0.020 0.000 0.296 225 F C 1.866 177.644 175.800 -0.035 0.000 1.111 225 F CA 1.996 59.978 58.000 -0.029 0.000 1.224 225 F CB -0.180 38.795 39.000 -0.042 0.000 0.991 225 F HN 0.212 nan 8.300 nan 0.000 0.471 226 N N 0.587 119.328 118.700 0.069 0.000 2.364 226 N HA -0.141 4.587 4.740 -0.020 0.000 0.183 226 N C 1.243 176.699 175.510 -0.090 0.000 1.022 226 N CA 1.159 54.195 53.050 -0.022 0.000 0.883 226 N CB -0.332 38.184 38.487 0.049 0.000 0.965 226 N HN 0.422 nan 8.380 nan 0.000 0.438 227 K N -0.800 119.550 120.400 -0.083 0.000 2.393 227 K HA 0.196 4.504 4.320 -0.020 0.000 0.193 227 K C 0.647 177.178 176.600 -0.115 0.000 1.026 227 K CA 0.414 56.656 56.287 -0.076 0.000 1.064 227 K CB 0.555 33.032 32.500 -0.038 0.000 0.833 227 K HN 0.164 nan 8.250 nan 0.000 0.521 228 G N 2.179 110.860 108.800 -0.199 0.000 2.132 228 G HA2 -0.264 3.684 3.960 -0.020 0.000 0.228 228 G HA3 -0.264 3.684 3.960 -0.020 0.000 0.228 228 G C 0.336 175.160 174.900 -0.127 0.000 1.000 228 G CA 0.246 45.216 45.100 -0.217 0.000 0.693 228 G HN 0.414 nan 8.290 nan 0.000 0.515 229 E N -0.842 119.307 120.200 -0.084 0.000 2.385 229 E HA 0.171 4.509 4.350 -0.020 0.000 0.194 229 E C 0.993 177.595 176.600 0.003 0.000 1.013 229 E CA 0.980 57.363 56.400 -0.029 0.000 0.866 229 E CB 0.513 30.207 29.700 -0.009 0.000 0.832 229 E HN 0.314 nan 8.360 nan 0.000 0.500 230 T N -1.355 113.207 114.554 0.014 0.000 2.893 230 T HA 0.471 4.809 4.350 -0.020 0.000 0.293 230 T C 0.275 175.054 174.700 0.132 0.000 1.027 230 T CA -0.248 61.910 62.100 0.095 0.000 0.988 230 T CB 1.643 70.610 68.868 0.165 0.000 1.043 230 T HN -0.021 nan 8.240 nan 0.000 0.461 231 A N 4.456 127.370 122.820 0.156 0.000 2.014 231 A HA 0.380 4.688 4.320 -0.020 0.000 0.218 231 A C 0.807 178.643 177.584 0.420 0.000 1.163 231 A CA 0.851 53.005 52.037 0.196 0.000 0.652 231 A CB -0.230 18.850 19.000 0.133 0.000 0.808 231 A HN 0.748 nan 8.150 nan 0.000 0.449 232 M N -2.208 117.626 119.600 0.389 0.000 2.593 232 M HA 0.493 4.961 4.480 -0.020 0.000 0.290 232 M C -0.601 175.765 176.300 0.109 0.000 1.244 232 M CA -0.312 55.153 55.300 0.275 0.000 0.857 232 M CB 2.428 35.089 32.600 0.101 0.000 1.738 232 M HN 0.027 nan 8.290 nan 0.000 0.461 233 T N 0.784 115.179 114.554 -0.265 0.000 2.841 233 T HA 0.776 5.115 4.350 -0.020 0.000 0.296 233 T C -1.860 172.720 174.700 -0.200 0.000 1.166 233 T CA -0.563 61.405 62.100 -0.221 0.000 1.007 233 T CB 1.480 70.131 68.868 -0.361 0.000 1.253 233 T HN 0.579 nan 8.240 nan 0.000 0.511 234 I N 3.756 124.282 120.570 -0.074 0.000 2.382 234 I HA 0.542 4.700 4.170 -0.020 0.000 0.286 234 I C -0.173 176.029 176.117 0.142 0.000 1.002 234 I CA -0.615 60.650 61.300 -0.058 0.000 1.135 234 I CB 1.393 39.249 38.000 -0.241 0.000 1.288 234 I HN 0.470 nan 8.210 nan 0.000 0.448 235 N N 3.181 121.924 118.700 0.071 0.000 3.116 235 N HA 0.570 5.298 4.740 -0.020 0.000 0.244 235 N C -0.968 174.422 175.510 -0.200 0.000 1.485 235 N CA -0.387 52.717 53.050 0.089 0.000 0.884 235 N CB 2.426 40.901 38.487 -0.020 0.000 1.415 235 N HN 0.614 nan 8.380 nan 0.000 0.524 236 G N 0.012 108.374 108.800 -0.730 0.000 2.667 236 G HA2 0.498 4.446 3.960 -0.020 0.000 0.310 236 G HA3 0.498 4.446 3.960 -0.020 0.000 0.310 236 G C -1.925 171.932 174.900 -1.739 0.000 1.259 236 G CA -1.240 43.061 45.100 -1.332 0.000 1.019 236 G HN 0.321 nan 8.290 nan 0.000 0.496 237 P HA -0.181 nan 4.420 nan 0.000 0.218 237 P C 1.516 177.984 177.300 -1.387 0.000 1.154 237 P CA 2.238 64.171 63.100 -1.946 0.000 0.872 237 P CB -0.064 30.987 31.700 -1.081 0.000 0.790 238 W N 0.108 121.114 121.300 -0.489 0.000 2.331 238 W HA -0.128 4.522 4.660 -0.016 0.000 0.291 238 W C 2.015 178.427 176.519 -0.179 0.000 1.214 238 W CA 1.163 58.350 57.345 -0.264 0.000 1.228 238 W CB -2.067 27.295 29.460 -0.163 0.000 1.135 238 W HN -0.124 nan 8.180 nan 0.000 0.537 239 A N -0.029 122.473 122.820 -0.529 0.000 2.119 239 A HA -0.040 4.269 4.320 -0.020 0.000 0.217 239 A C 1.605 179.171 177.584 -0.029 0.000 1.153 239 A CA 1.060 53.012 52.037 -0.141 0.000 0.692 239 A CB -1.191 17.697 19.000 -0.186 0.000 0.799 239 A HN 0.467 nan 8.150 nan 0.000 0.458 240 W N 0.182 121.389 121.300 -0.155 0.000 2.467 240 W HA 0.034 4.684 4.660 -0.018 0.000 0.275 240 W C 2.369 178.838 176.519 -0.083 0.000 1.239 240 W CA 0.414 57.656 57.345 -0.172 0.000 1.266 240 W CB -1.431 28.008 29.460 -0.036 0.000 1.112 240 W HN 0.313 nan 8.180 nan 0.000 0.576 241 S N 0.832 116.651 115.700 0.199 0.000 2.359 241 S HA -0.190 4.268 4.470 -0.020 0.000 0.224 241 S C 1.684 176.337 174.600 0.089 0.000 1.035 241 S CA 1.597 59.879 58.200 0.136 0.000 1.018 241 S CB -0.312 62.941 63.200 0.089 0.000 0.876 241 S HN 0.224 nan 8.310 nan 0.000 0.448 242 N N 1.259 120.002 118.700 0.072 0.000 2.244 242 N HA 0.073 4.801 4.740 -0.020 0.000 0.183 242 N C 1.577 177.107 175.510 0.033 0.000 1.016 242 N CA 0.779 53.863 53.050 0.056 0.000 0.866 242 N CB -0.380 38.150 38.487 0.073 0.000 0.980 242 N HN 0.424 nan 8.380 nan 0.000 0.430 243 I N 0.879 121.442 120.570 -0.012 0.000 2.202 243 I HA -0.208 3.950 4.170 -0.020 0.000 0.242 243 I C 1.497 177.605 176.117 -0.014 0.000 1.091 243 I CA 0.938 62.175 61.300 -0.104 0.000 1.368 243 I CB -0.292 37.426 38.000 -0.469 0.000 1.058 243 I HN -0.065 nan 8.210 nan 0.000 0.410 244 D N 0.946 121.390 120.400 0.075 0.000 2.133 244 D HA -0.199 4.430 4.640 -0.020 0.000 0.192 244 D C 2.196 178.551 176.300 0.092 0.000 1.001 244 D CA 2.048 56.145 54.000 0.160 0.000 0.844 244 D CB -0.692 40.207 40.800 0.165 0.000 0.944 244 D HN 0.282 nan 8.370 nan 0.000 0.447 245 T N -0.159 114.434 114.554 0.065 0.000 2.881 245 T HA -0.125 4.214 4.350 -0.020 0.000 0.270 245 T C 1.956 176.677 174.700 0.034 0.000 1.068 245 T CA 1.484 63.612 62.100 0.046 0.000 1.131 245 T CB -0.261 68.630 68.868 0.039 0.000 0.871 245 T HN 0.262 nan 8.240 nan 0.000 0.479 246 S N 1.762 117.480 115.700 0.030 0.000 2.562 246 S HA -0.002 4.456 4.470 -0.020 0.000 0.221 246 S C 1.307 175.908 174.600 0.003 0.000 0.975 246 S CA 0.869 59.075 58.200 0.010 0.000 0.918 246 S CB -0.527 62.669 63.200 -0.007 0.000 0.772 246 S HN 0.720 nan 8.310 nan 0.000 0.531 247 K N -0.799 119.614 120.400 0.022 0.000 3.500 247 K HA -0.175 4.133 4.320 -0.020 0.000 0.313 247 K C -0.654 175.939 176.600 -0.013 0.000 1.338 247 K CA 0.885 57.177 56.287 0.008 0.000 0.963 247 K CB -2.570 29.926 32.500 -0.006 0.000 1.267 247 K HN 0.323 nan 8.250 nan 0.000 0.448 248 V N 2.134 122.033 119.914 -0.024 0.000 2.637 248 V HA 0.067 4.175 4.120 -0.020 0.000 0.296 248 V C 0.475 176.606 176.094 0.062 0.000 1.046 248 V CA 0.138 62.402 62.300 -0.060 0.000 1.066 248 V CB 0.942 32.640 31.823 -0.209 0.000 0.968 248 V HN 0.342 nan 8.190 nan 0.000 0.483 249 N N 4.632 123.339 118.700 0.011 0.000 2.437 249 N HA 0.456 5.184 4.740 -0.020 0.000 0.243 249 N C -1.038 174.457 175.510 -0.024 0.000 1.041 249 N CA -0.463 52.581 53.050 -0.009 0.000 0.940 249 N CB 0.594 39.049 38.487 -0.054 0.000 1.133 249 N HN 0.718 nan 8.380 nan 0.000 0.506 250 Y N -0.223 119.977 120.300 -0.167 0.000 2.524 250 Y HA 0.881 5.420 4.550 -0.019 0.000 0.344 250 Y C 0.063 175.700 175.900 -0.438 0.000 1.012 250 Y CA -1.392 56.564 58.100 -0.240 0.000 1.068 250 Y CB 1.082 39.533 38.460 -0.015 0.000 1.249 250 Y HN 0.279 nan 8.280 nan 0.000 0.468 251 G N 0.770 109.119 108.800 -0.751 0.000 2.498 251 G HA2 0.599 4.547 3.960 -0.020 0.000 0.312 251 G HA3 0.599 4.547 3.960 -0.020 0.000 0.312 251 G C -2.052 172.640 174.900 -0.347 0.000 1.230 251 G CA -1.204 43.460 45.100 -0.728 0.000 0.968 251 G HN 0.682 nan 8.290 nan 0.000 0.481 252 V N 0.581 120.383 119.914 -0.186 0.000 2.407 252 V HA 0.688 4.797 4.120 -0.020 0.000 0.291 252 V C 0.139 176.244 176.094 0.018 0.000 1.018 252 V CA -0.458 61.799 62.300 -0.071 0.000 0.842 252 V CB 1.101 32.791 31.823 -0.222 0.000 0.996 252 V HN 0.883 nan 8.190 nan 0.000 0.426 253 T N 2.945 117.549 114.554 0.084 0.000 2.838 253 T HA 0.600 4.938 4.350 -0.020 0.000 0.292 253 T C -0.543 174.167 174.700 0.018 0.000 1.113 253 T CA -0.393 61.745 62.100 0.064 0.000 1.008 253 T CB 1.921 70.853 68.868 0.107 0.000 1.259 253 T HN 0.347 nan 8.240 nan 0.000 0.520 254 V N 3.290 123.198 119.914 -0.009 0.000 2.694 254 V HA 0.169 4.277 4.120 -0.020 0.000 0.306 254 V C 0.892 176.954 176.094 -0.054 0.000 1.054 254 V CA -0.147 62.138 62.300 -0.024 0.000 1.161 254 V CB -0.352 31.452 31.823 -0.031 0.000 0.916 254 V HN 0.688 nan 8.190 nan 0.000 0.490 255 L N 6.362 127.557 121.223 -0.048 0.000 2.529 255 L HA 0.115 4.443 4.340 -0.020 0.000 0.287 255 L C -1.828 174.970 176.870 -0.119 0.000 1.241 255 L CA -0.986 53.804 54.840 -0.084 0.000 0.857 255 L CB -0.051 42.006 42.059 -0.002 0.000 1.113 255 L HN 0.492 nan 8.230 nan 0.000 0.504 256 P HA -0.004 nan 4.420 nan 0.000 0.269 256 P C -0.494 176.808 177.300 0.004 0.000 1.211 256 P CA -0.179 62.722 63.100 -0.332 0.000 0.781 256 P CB 0.323 31.452 31.700 -0.951 0.000 0.877 257 T N -1.058 113.535 114.554 0.064 0.000 2.881 257 T HA 0.600 4.938 4.350 -0.020 0.000 0.278 257 T C -0.813 174.088 174.700 0.335 0.000 0.982 257 T CA -0.426 61.768 62.100 0.156 0.000 0.989 257 T CB 0.448 69.345 68.868 0.048 0.000 1.058 257 T HN 0.211 nan 8.240 nan 0.000 0.529 258 F N 0.870 120.851 119.950 0.051 0.000 2.547 258 F HA 0.509 5.025 4.527 -0.019 0.000 0.316 258 F C 0.321 176.050 175.800 -0.118 0.000 1.121 258 F CA -1.508 56.436 58.000 -0.093 0.000 0.911 258 F CB 1.479 40.317 39.000 -0.271 0.000 1.179 258 F HN 0.884 nan 8.300 nan 0.000 0.443 259 K N 4.422 124.332 120.400 -0.816 0.000 3.078 259 K HA -0.188 4.120 4.320 -0.020 0.000 0.261 259 K C 0.894 177.316 176.600 -0.297 0.000 0.947 259 K CA 0.997 56.909 56.287 -0.626 0.000 0.702 259 K CB -1.585 30.411 32.500 -0.840 0.000 1.318 259 K HN 1.434 nan 8.250 nan 0.000 0.473 260 G N -0.429 108.266 108.800 -0.175 0.000 2.155 260 G HA2 -0.358 3.591 3.960 -0.020 0.000 0.257 260 G HA3 -0.358 3.591 3.960 -0.020 0.000 0.257 260 G C -0.119 174.736 174.900 -0.076 0.000 0.983 260 G CA 0.752 45.791 45.100 -0.100 0.000 0.676 260 G HN 0.409 nan 8.290 nan 0.000 0.528 261 Q N -0.082 119.673 119.800 -0.074 0.000 2.306 261 Q HA 0.621 4.949 4.340 -0.020 0.000 0.265 261 Q C -2.575 173.434 176.000 0.016 0.000 1.022 261 Q CA -2.022 53.759 55.803 -0.038 0.000 0.853 261 Q CB 2.396 31.100 28.738 -0.056 0.000 1.327 261 Q HN 0.125 nan 8.270 nan 0.000 0.449 262 P HA 0.139 nan 4.420 nan 0.000 0.281 262 P C -0.969 176.355 177.300 0.041 0.000 1.252 262 P CA -0.096 63.021 63.100 0.028 0.000 0.778 262 P CB 1.214 32.917 31.700 0.006 0.000 0.895 263 S N 3.088 118.840 115.700 0.087 0.000 2.563 263 S HA 0.030 4.488 4.470 -0.020 0.000 0.284 263 S C 0.365 174.974 174.600 0.015 0.000 1.331 263 S CA 0.168 58.416 58.200 0.080 0.000 1.047 263 S CB -0.090 63.221 63.200 0.184 0.000 0.859 263 S HN 0.296 nan 8.310 nan 0.000 0.514 264 K N 3.197 123.571 120.400 -0.044 0.000 2.562 264 K HA 0.274 4.582 4.320 -0.020 0.000 0.206 264 K C -2.695 173.899 176.600 -0.010 0.000 1.033 264 K CA -1.664 54.596 56.287 -0.044 0.000 1.029 264 K CB 1.161 33.604 32.500 -0.094 0.000 1.393 264 K HN 0.399 nan 8.250 nan 0.000 0.539 265 P HA 0.058 nan 4.420 nan 0.000 0.275 265 P C -0.494 176.974 177.300 0.280 0.000 1.228 265 P CA -0.402 62.772 63.100 0.123 0.000 0.786 265 P CB 0.551 32.277 31.700 0.044 0.000 0.927 266 F N 1.610 121.773 119.950 0.356 0.000 2.506 266 F HA 0.049 4.565 4.527 -0.018 0.000 0.371 266 F C 0.570 176.541 175.800 0.285 0.000 1.078 266 F CA -0.299 57.900 58.000 0.331 0.000 1.195 266 F CB 0.042 39.271 39.000 0.381 0.000 1.099 266 F HN -0.026 nan 8.300 nan 0.000 0.548 267 V N 4.823 125.044 119.914 0.511 0.000 2.461 267 V HA 0.530 4.638 4.120 -0.020 0.000 0.275 267 V C 0.642 176.952 176.094 0.361 0.000 1.047 267 V CA -0.533 61.983 62.300 0.359 0.000 0.955 267 V CB 0.794 32.778 31.823 0.268 0.000 0.988 267 V HN 0.850 nan 8.190 nan 0.000 0.471 268 G N 3.242 112.226 108.800 0.308 0.000 2.420 268 G HA2 0.601 4.550 3.960 -0.020 0.000 0.331 268 G HA3 0.601 4.550 3.960 -0.020 0.000 0.331 268 G C -1.168 173.852 174.900 0.201 0.000 1.168 268 G CA -0.514 44.731 45.100 0.242 0.000 0.936 268 G HN 0.528 nan 8.290 nan 0.000 0.479 269 V N 2.889 122.944 119.914 0.236 0.000 2.304 269 V HA 0.206 4.314 4.120 -0.020 0.000 0.278 269 V C 0.086 176.180 176.094 -0.001 0.000 1.018 269 V CA -0.712 61.610 62.300 0.036 0.000 0.814 269 V CB 1.003 32.721 31.823 -0.175 0.000 1.021 269 V HN 0.736 nan 8.190 nan 0.000 0.440 270 L N 5.550 126.752 121.223 -0.035 0.000 2.540 270 L HA 0.311 4.639 4.340 -0.020 0.000 0.276 270 L C 0.312 177.164 176.870 -0.029 0.000 1.212 270 L CA 1.505 56.310 54.840 -0.057 0.000 0.893 270 L CB 0.539 42.602 42.059 0.007 0.000 1.138 270 L HN 0.714 nan 8.230 nan 0.000 0.491 271 S N 3.094 118.756 115.700 -0.064 0.000 2.564 271 S HA 0.853 5.311 4.470 -0.020 0.000 0.274 271 S C -0.939 173.634 174.600 -0.046 0.000 1.124 271 S CA -0.307 57.871 58.200 -0.036 0.000 0.869 271 S CB 1.859 65.043 63.200 -0.028 0.000 1.105 271 S HN 0.897 nan 8.310 nan 0.000 0.472 272 A N 1.567 124.302 122.820 -0.140 0.000 2.328 272 A HA 0.730 5.038 4.320 -0.020 0.000 0.318 272 A C 0.342 177.894 177.584 -0.053 0.000 1.347 272 A CA -0.546 51.219 52.037 -0.453 0.000 0.842 272 A CB -0.003 18.443 19.000 -0.923 0.000 1.148 272 A HN 0.893 nan 8.150 nan 0.000 0.499 273 G N 1.336 110.078 108.800 -0.096 0.000 2.420 273 G HA2 0.533 4.482 3.960 -0.020 0.000 0.284 273 G HA3 0.533 4.482 3.960 -0.020 0.000 0.284 273 G C -0.316 174.456 174.900 -0.214 0.000 1.177 273 G CA -0.515 44.393 45.100 -0.320 0.000 0.841 273 G HN 0.680 nan 8.290 nan 0.000 0.527 274 I N 2.072 122.567 120.570 -0.125 0.000 2.312 274 I HA 0.080 4.238 4.170 -0.020 0.000 0.290 274 I C 0.178 176.264 176.117 -0.052 0.000 1.008 274 I CA -0.943 60.321 61.300 -0.061 0.000 1.226 274 I CB 1.236 39.244 38.000 0.014 0.000 1.371 274 I HN 0.353 nan 8.210 nan 0.000 0.468 275 N N 4.879 123.564 118.700 -0.024 0.000 2.359 275 N HA -0.030 4.698 4.740 -0.020 0.000 0.261 275 N C 0.982 176.491 175.510 -0.001 0.000 1.267 275 N CA 0.414 53.503 53.050 0.065 0.000 0.864 275 N CB 1.348 39.868 38.487 0.055 0.000 1.063 275 N HN 0.772 nan 8.380 nan 0.000 0.474 276 A N 3.887 126.704 122.820 -0.004 0.000 2.076 276 A HA -0.071 4.238 4.320 -0.020 0.000 0.220 276 A C 1.789 179.347 177.584 -0.044 0.000 1.160 276 A CA 1.798 53.821 52.037 -0.024 0.000 0.653 276 A CB -0.473 18.514 19.000 -0.022 0.000 0.801 276 A HN 0.760 nan 8.150 nan 0.000 0.455 277 A N -0.807 121.971 122.820 -0.071 0.000 2.275 277 A HA 0.360 4.668 4.320 -0.020 0.000 0.212 277 A C 1.290 178.835 177.584 -0.066 0.000 1.201 277 A CA 0.646 52.636 52.037 -0.079 0.000 0.843 277 A CB -0.428 18.503 19.000 -0.114 0.000 0.873 277 A HN 0.429 nan 8.150 nan 0.000 0.492 278 S N 1.443 117.109 115.700 -0.056 0.000 2.516 278 S HA 0.286 4.744 4.470 -0.020 0.000 0.282 278 S C -1.493 173.086 174.600 -0.035 0.000 1.286 278 S CA -0.970 57.200 58.200 -0.051 0.000 1.066 278 S CB 0.702 63.873 63.200 -0.048 0.000 0.884 278 S HN 0.300 nan 8.310 nan 0.000 0.491 279 P HA 0.182 nan 4.420 nan 0.000 0.257 279 P C -0.672 176.623 177.300 -0.009 0.000 1.325 279 P CA 0.094 63.182 63.100 -0.020 0.000 0.850 279 P CB -0.458 31.230 31.700 -0.021 0.000 1.324 280 N N -0.071 118.622 118.700 -0.011 0.000 2.553 280 N HA 0.169 4.897 4.740 -0.020 0.000 0.298 280 N C 1.046 176.560 175.510 0.007 0.000 1.596 280 N CA -0.342 52.709 53.050 0.001 0.000 0.910 280 N CB 0.518 38.998 38.487 -0.012 0.000 1.336 280 N HN -0.069 nan 8.380 nan 0.000 0.497 281 K N 0.967 121.373 120.400 0.011 0.000 2.097 281 K HA -0.149 4.160 4.320 -0.020 0.000 0.205 281 K C 1.952 178.576 176.600 0.040 0.000 1.050 281 K CA 0.992 57.291 56.287 0.021 0.000 0.938 281 K CB 0.125 32.635 32.500 0.018 0.000 0.718 281 K HN 0.396 nan 8.250 nan 0.000 0.442 282 E N 1.570 121.797 120.200 0.045 0.000 2.077 282 E HA -0.213 4.125 4.350 -0.020 0.000 0.193 282 E C 1.926 178.584 176.600 0.096 0.000 0.989 282 E CA 1.173 57.611 56.400 0.064 0.000 0.800 282 E CB -0.296 29.440 29.700 0.060 0.000 0.746 282 E HN 0.089 nan 8.360 nan 0.000 0.452 283 L N 1.577 122.861 121.223 0.102 0.000 2.046 283 L HA -0.050 4.278 4.340 -0.020 0.000 0.208 283 L C 2.796 179.696 176.870 0.050 0.000 1.077 283 L CA 1.991 56.925 54.840 0.157 0.000 0.747 283 L CB -1.410 40.738 42.059 0.148 0.000 0.896 283 L HN 0.276 nan 8.230 nan 0.000 0.432 284 A N -0.940 121.885 122.820 0.008 0.000 1.933 284 A HA -0.245 4.064 4.320 -0.020 0.000 0.218 284 A C 2.454 180.060 177.584 0.036 0.000 1.175 284 A CA 1.834 53.868 52.037 -0.005 0.000 0.628 284 A CB -0.452 18.547 19.000 -0.003 0.000 0.814 284 A HN 0.402 nan 8.150 nan 0.000 0.444 285 K N -0.312 120.112 120.400 0.040 0.000 2.025 285 K HA -0.210 4.098 4.320 -0.020 0.000 0.207 285 K C 2.059 178.624 176.600 -0.059 0.000 1.049 285 K CA 1.741 58.025 56.287 -0.006 0.000 0.933 285 K CB -0.144 32.383 32.500 0.046 0.000 0.714 285 K HN 0.424 nan 8.250 nan 0.000 0.438 286 E N 0.214 120.458 120.200 0.073 0.000 2.077 286 E HA -0.202 4.136 4.350 -0.020 0.000 0.193 286 E C 1.756 178.516 176.600 0.268 0.000 0.989 286 E CA 1.349 57.864 56.400 0.192 0.000 0.800 286 E CB -0.406 29.512 29.700 0.364 0.000 0.746 286 E HN 0.363 nan 8.360 nan 0.000 0.452 287 F N 0.628 120.538 119.950 -0.066 0.000 2.069 287 F HA -0.155 4.361 4.527 -0.018 0.000 0.298 287 F C 1.823 177.589 175.800 -0.056 0.000 1.113 287 F CA 1.758 59.613 58.000 -0.242 0.000 1.214 287 F CB -0.274 38.307 39.000 -0.699 0.000 0.978 287 F HN 0.056 nan 8.300 nan 0.000 0.474 288 L N -0.150 120.989 121.223 -0.140 0.000 2.056 288 L HA -0.167 4.162 4.340 -0.020 0.000 0.207 288 L C 2.399 179.024 176.870 -0.408 0.000 1.078 288 L CA 1.625 56.269 54.840 -0.326 0.000 0.749 288 L CB -0.672 41.117 42.059 -0.450 0.000 0.901 288 L HN 0.197 nan 8.230 nan 0.000 0.433 289 E N -0.273 119.650 120.200 -0.461 0.000 2.086 289 E HA -0.084 4.255 4.350 -0.020 0.000 0.190 289 E C 1.159 177.721 176.600 -0.062 0.000 0.975 289 E CA 0.741 56.895 56.400 -0.409 0.000 0.813 289 E CB 0.132 29.415 29.700 -0.695 0.000 0.768 289 E HN 0.406 nan 8.360 nan 0.000 0.457 290 N N -1.114 117.531 118.700 -0.092 0.000 2.205 290 N HA 0.079 4.808 4.740 -0.020 0.000 0.201 290 N C 0.196 175.410 175.510 -0.492 0.000 1.128 290 N CA 0.346 53.285 53.050 -0.185 0.000 0.867 290 N CB 0.580 38.973 38.487 -0.158 0.000 0.996 290 N HN 0.198 nan 8.380 nan 0.000 0.503 291 Y N -1.258 118.945 120.300 -0.161 0.000 2.723 291 Y HA 0.281 4.819 4.550 -0.019 0.000 0.272 291 Y C 1.607 177.309 175.900 -0.330 0.000 1.142 291 Y CA -0.288 57.675 58.100 -0.227 0.000 1.217 291 Y CB 0.329 38.637 38.460 -0.252 0.000 1.391 291 Y HN -0.114 nan 8.280 nan 0.000 0.479 292 L N -0.105 120.923 121.223 -0.325 0.000 2.130 292 L HA 0.196 4.525 4.340 -0.020 0.000 0.200 292 L C 0.768 177.579 176.870 -0.098 0.000 1.075 292 L CA 1.366 56.054 54.840 -0.254 0.000 0.768 292 L CB -0.090 41.815 42.059 -0.258 0.000 0.933 292 L HN 0.087 nan 8.230 nan 0.000 0.451 293 L N 1.241 122.436 121.223 -0.046 0.000 2.672 293 L HA 0.167 4.495 4.340 -0.020 0.000 0.238 293 L C -0.129 176.751 176.870 0.018 0.000 1.392 293 L CA -0.174 54.694 54.840 0.046 0.000 1.238 293 L CB -1.195 40.993 42.059 0.215 0.000 1.548 293 L HN 0.400 nan 8.230 nan 0.000 0.423 294 T N -6.386 108.133 114.554 -0.058 0.000 2.864 294 T HA 0.300 4.638 4.350 -0.020 0.000 0.289 294 T C 0.575 175.180 174.700 -0.159 0.000 1.082 294 T CA -0.857 61.192 62.100 -0.085 0.000 1.009 294 T CB 1.891 70.697 68.868 -0.104 0.000 1.234 294 T HN -0.049 nan 8.240 nan 0.000 0.526 295 D N 0.074 120.377 120.400 -0.161 0.000 2.144 295 D HA -0.057 4.571 4.640 -0.020 0.000 0.200 295 D C 1.691 177.745 176.300 -0.410 0.000 0.978 295 D CA 1.193 55.014 54.000 -0.298 0.000 0.833 295 D CB 0.001 40.751 40.800 -0.083 0.000 0.961 295 D HN 0.801 nan 8.370 nan 0.000 0.470 296 E N 0.317 120.388 120.200 -0.215 0.000 2.028 296 E HA -0.099 4.240 4.350 -0.020 0.000 0.191 296 E C 2.162 178.666 176.600 -0.159 0.000 0.988 296 E CA 1.088 57.393 56.400 -0.158 0.000 0.799 296 E CB -0.198 29.455 29.700 -0.078 0.000 0.755 296 E HN 0.222 nan 8.360 nan 0.000 0.447 297 G N 1.463 110.180 108.800 -0.137 0.000 2.480 297 G HA2 -0.278 3.670 3.960 -0.020 0.000 0.216 297 G HA3 -0.278 3.670 3.960 -0.020 0.000 0.216 297 G C 1.585 176.413 174.900 -0.120 0.000 1.200 297 G CA 0.979 46.020 45.100 -0.099 0.000 0.782 297 G HN 0.214 nan 8.290 nan 0.000 0.554 298 L N 0.348 121.456 121.223 -0.193 0.000 2.079 298 L HA -0.095 4.234 4.340 -0.020 0.000 0.210 298 L C 2.772 179.531 176.870 -0.186 0.000 1.081 298 L CA 1.649 56.387 54.840 -0.170 0.000 0.752 298 L CB -0.376 41.568 42.059 -0.192 0.000 0.896 298 L HN 0.428 nan 8.230 nan 0.000 0.433 299 E N 0.500 120.466 120.200 -0.391 0.000 2.107 299 E HA -0.190 4.149 4.350 -0.020 0.000 0.191 299 E C 2.251 178.838 176.600 -0.021 0.000 0.982 299 E CA 0.923 57.221 56.400 -0.170 0.000 0.809 299 E CB 0.053 29.618 29.700 -0.225 0.000 0.756 299 E HN 0.426 nan 8.360 nan 0.000 0.459 300 A N 0.626 123.419 122.820 -0.044 0.000 1.940 300 A HA -0.150 4.158 4.320 -0.020 0.000 0.219 300 A C 2.313 179.903 177.584 0.010 0.000 1.176 300 A CA 1.659 53.695 52.037 -0.002 0.000 0.631 300 A CB -0.511 18.492 19.000 0.005 0.000 0.814 300 A HN 0.234 nan 8.150 nan 0.000 0.446 301 V N 0.419 120.338 119.914 0.008 0.000 2.379 301 V HA -0.173 3.935 4.120 -0.020 0.000 0.243 301 V C 2.385 178.504 176.094 0.041 0.000 1.035 301 V CA 1.694 64.003 62.300 0.016 0.000 1.035 301 V CB -0.953 30.881 31.823 0.018 0.000 0.673 301 V HN 0.711 nan 8.190 nan 0.000 0.457 302 N N 0.693 119.446 118.700 0.089 0.000 2.149 302 N HA -0.256 4.472 4.740 -0.020 0.000 0.188 302 N C 1.989 177.570 175.510 0.118 0.000 1.019 302 N CA 1.648 54.780 53.050 0.136 0.000 0.857 302 N CB -0.022 38.621 38.487 0.260 0.000 0.997 302 N HN 0.477 nan 8.380 nan 0.000 0.426 303 K N 0.562 121.022 120.400 0.100 0.000 2.063 303 K HA -0.189 4.119 4.320 -0.020 0.000 0.208 303 K C 1.603 178.232 176.600 0.049 0.000 1.048 303 K CA 1.665 57.999 56.287 0.079 0.000 0.928 303 K CB -0.133 32.404 32.500 0.061 0.000 0.713 303 K HN 0.118 nan 8.250 nan 0.000 0.442 304 D N 0.177 120.588 120.400 0.018 0.000 2.077 304 D HA -0.056 4.572 4.640 -0.020 0.000 0.197 304 D C -0.171 176.120 176.300 -0.016 0.000 0.983 304 D CA 1.336 55.321 54.000 -0.026 0.000 0.841 304 D CB 0.368 41.121 40.800 -0.078 0.000 0.992 304 D HN -0.062 nan 8.370 nan 0.000 0.450 305 K N 0.314 120.711 120.400 -0.004 0.000 2.565 305 K HA 0.374 4.682 4.320 -0.020 0.000 0.249 305 K C -2.681 173.941 176.600 0.036 0.000 0.958 305 K CA -1.958 54.341 56.287 0.019 0.000 0.806 305 K CB 2.179 34.684 32.500 0.007 0.000 1.194 305 K HN -0.023 nan 8.250 nan 0.000 0.434 306 P HA 0.091 nan 4.420 nan 0.000 0.266 306 P C 0.523 177.794 177.300 -0.048 0.000 1.195 306 P CA 0.002 63.114 63.100 0.019 0.000 0.768 306 P CB 0.641 32.361 31.700 0.033 0.000 0.838 307 L N 1.450 122.684 121.223 0.018 0.000 2.477 307 L HA 0.256 4.584 4.340 -0.020 0.000 0.220 307 L C 1.415 178.292 176.870 0.011 0.000 1.106 307 L CA 0.876 55.745 54.840 0.049 0.000 0.851 307 L CB -0.614 41.508 42.059 0.104 0.000 0.994 307 L HN 0.743 nan 8.230 nan 0.000 0.462 308 G N 0.100 108.868 108.800 -0.053 0.000 2.482 308 G HA2 -0.140 3.808 3.960 -0.020 0.000 0.214 308 G HA3 -0.140 3.808 3.960 -0.020 0.000 0.214 308 G C -0.337 174.596 174.900 0.054 0.000 1.271 308 G CA -0.431 44.653 45.100 -0.027 0.000 0.944 308 G HN 0.323 nan 8.290 nan 0.000 0.568 309 A N 0.302 123.161 122.820 0.065 0.000 2.395 309 A HA 0.672 4.981 4.320 -0.020 0.000 0.286 309 A C 0.990 178.622 177.584 0.080 0.000 1.193 309 A CA 0.590 52.665 52.037 0.064 0.000 0.852 309 A CB -0.382 18.651 19.000 0.054 0.000 1.118 309 A HN 2.283 nan 8.150 nan 0.000 0.524 310 V N 0.677 120.654 119.914 0.106 0.000 3.003 310 V HA 0.534 4.643 4.120 -0.020 0.000 0.305 310 V C 1.310 177.501 176.094 0.162 0.000 1.078 310 V CA 0.148 62.532 62.300 0.141 0.000 1.083 310 V CB 0.565 32.523 31.823 0.225 0.000 1.039 310 V HN 1.069 nan 8.190 nan 0.000 0.481 311 A N 2.889 125.757 122.820 0.080 0.000 1.969 311 A HA 0.080 4.388 4.320 -0.020 0.000 0.218 311 A C 1.308 178.897 177.584 0.008 0.000 1.169 311 A CA 0.921 52.972 52.037 0.022 0.000 0.635 311 A CB -0.551 18.342 19.000 -0.178 0.000 0.810 311 A HN 1.032 nan 8.150 nan 0.000 0.445 312 L N 1.126 122.351 121.223 0.002 0.000 2.485 312 L HA 0.121 4.449 4.340 -0.020 0.000 0.279 312 L C 1.106 177.941 176.870 -0.057 0.000 1.124 312 L CA 0.231 55.032 54.840 -0.065 0.000 0.888 312 L CB -0.004 42.057 42.059 0.003 0.000 1.217 312 L HN 0.293 nan 8.230 nan 0.000 0.464 313 K N 1.596 121.812 120.400 -0.307 0.000 2.032 313 K HA -0.265 4.043 4.320 -0.020 0.000 0.218 313 K C 2.078 178.649 176.600 -0.048 0.000 1.054 313 K CA 2.150 58.233 56.287 -0.340 0.000 0.941 313 K CB -0.327 31.888 32.500 -0.475 0.000 0.720 313 K HN 0.908 nan 8.250 nan 0.000 0.449 314 S N 0.258 115.936 115.700 -0.036 0.000 2.387 314 S HA -0.256 4.202 4.470 -0.020 0.000 0.230 314 S C 2.068 176.742 174.600 0.123 0.000 1.035 314 S CA 1.455 59.675 58.200 0.034 0.000 1.014 314 S CB -0.568 62.644 63.200 0.019 0.000 0.836 314 S HN 0.405 nan 8.310 nan 0.000 0.466 315 Y N 2.132 122.435 120.300 0.004 0.000 2.314 315 Y HA 0.192 4.730 4.550 -0.020 0.000 0.294 315 Y C 2.442 178.382 175.900 0.066 0.000 1.119 315 Y CA 1.269 59.388 58.100 0.031 0.000 1.179 315 Y CB -0.634 37.842 38.460 0.026 0.000 1.025 315 Y HN 0.303 nan 8.280 nan 0.000 0.541 316 E N 1.030 121.265 120.200 0.060 0.000 2.171 316 E HA -0.229 4.109 4.350 -0.020 0.000 0.197 316 E C 1.700 178.309 176.600 0.016 0.000 0.997 316 E CA 1.937 58.365 56.400 0.047 0.000 0.810 316 E CB -0.194 29.678 29.700 0.286 0.000 0.738 316 E HN 0.655 nan 8.360 nan 0.000 0.467 317 E N -0.163 120.062 120.200 0.042 0.000 2.204 317 E HA -0.150 4.188 4.350 -0.020 0.000 0.194 317 E C 1.957 178.545 176.600 -0.019 0.000 0.989 317 E CA 0.934 57.352 56.400 0.031 0.000 0.824 317 E CB -0.043 29.686 29.700 0.048 0.000 0.756 317 E HN 0.384 nan 8.360 nan 0.000 0.477 318 E N 0.513 120.671 120.200 -0.071 0.000 2.051 318 E HA -0.090 4.249 4.350 -0.020 0.000 0.189 318 E C 1.987 178.505 176.600 -0.138 0.000 0.979 318 E CA 0.453 56.796 56.400 -0.095 0.000 0.803 318 E CB 0.142 29.781 29.700 -0.101 0.000 0.761 318 E HN 0.208 nan 8.360 nan 0.000 0.451 319 L N 0.284 121.363 121.223 -0.239 0.000 2.201 319 L HA -0.095 4.233 4.340 -0.020 0.000 0.212 319 L C 2.477 179.309 176.870 -0.064 0.000 1.105 319 L CA 0.693 55.429 54.840 -0.174 0.000 0.775 319 L CB -0.359 41.562 42.059 -0.231 0.000 0.913 319 L HN 0.159 nan 8.230 nan 0.000 0.440 320 A N 0.243 123.035 122.820 -0.045 0.000 2.015 320 A HA -0.175 4.133 4.320 -0.020 0.000 0.219 320 A C 2.264 179.839 177.584 -0.016 0.000 1.163 320 A CA 1.274 53.303 52.037 -0.013 0.000 0.646 320 A CB -0.253 18.749 19.000 0.004 0.000 0.806 320 A HN 0.327 nan 8.150 nan 0.000 0.448 321 K N 0.054 120.439 120.400 -0.024 0.000 2.288 321 K HA -0.073 4.235 4.320 -0.020 0.000 0.201 321 K C 0.140 176.719 176.600 -0.035 0.000 1.048 321 K CA 0.472 56.744 56.287 -0.025 0.000 0.956 321 K CB -0.058 32.428 32.500 -0.024 0.000 0.746 321 K HN 0.410 nan 8.250 nan 0.000 0.461 322 D N 1.301 121.680 120.400 -0.035 0.000 2.401 322 D HA 0.005 4.633 4.640 -0.020 0.000 0.254 322 D C -1.935 174.326 176.300 -0.064 0.000 1.192 322 D CA -1.996 51.973 54.000 -0.051 0.000 0.885 322 D CB 1.399 42.183 40.800 -0.027 0.000 1.147 322 D HN -0.114 nan 8.370 nan 0.000 0.478 323 P HA -0.055 nan 4.420 nan 0.000 0.225 323 P C 1.038 178.260 177.300 -0.130 0.000 1.148 323 P CA 0.900 63.938 63.100 -0.102 0.000 0.779 323 P CB 0.285 31.912 31.700 -0.121 0.000 0.780 324 R N -1.041 119.330 120.500 -0.215 0.000 2.119 324 R HA 0.046 4.374 4.340 -0.020 0.000 0.222 324 R C 2.038 178.336 176.300 -0.003 0.000 1.088 324 R CA 0.809 56.708 56.100 -0.336 0.000 0.984 324 R CB -0.474 29.244 30.300 -0.970 0.000 0.884 324 R HN 0.182 nan 8.270 nan 0.000 0.447 325 I N 0.582 121.192 120.570 0.068 0.000 2.333 325 I HA -0.106 4.052 4.170 -0.020 0.000 0.246 325 I C 2.460 178.621 176.117 0.074 0.000 1.106 325 I CA 1.004 62.395 61.300 0.152 0.000 1.411 325 I CB -1.134 36.935 38.000 0.114 0.000 1.082 325 I HN 0.114 nan 8.210 nan 0.000 0.420 326 A N 1.141 123.974 122.820 0.021 0.000 1.908 326 A HA -0.158 4.150 4.320 -0.020 0.000 0.218 326 A C 2.490 180.081 177.584 0.013 0.000 1.181 326 A CA 2.151 54.191 52.037 0.004 0.000 0.627 326 A CB -0.675 18.315 19.000 -0.017 0.000 0.818 326 A HN 0.423 nan 8.150 nan 0.000 0.445 327 A N -1.656 121.174 122.820 0.017 0.000 2.067 327 A HA 0.071 4.379 4.320 -0.020 0.000 0.217 327 A C 2.191 179.811 177.584 0.060 0.000 1.156 327 A CA 1.834 53.885 52.037 0.025 0.000 0.683 327 A CB -0.855 18.152 19.000 0.013 0.000 0.808 327 A HN 0.411 nan 8.150 nan 0.000 0.455 328 T N -0.001 114.618 114.554 0.109 0.000 2.777 328 T HA -0.088 4.250 4.350 -0.020 0.000 0.266 328 T C 1.874 176.616 174.700 0.070 0.000 1.040 328 T CA 1.439 63.614 62.100 0.124 0.000 1.141 328 T CB -0.206 68.776 68.868 0.191 0.000 0.868 328 T HN 0.254 nan 8.240 nan 0.000 0.444 329 M N 0.979 120.609 119.600 0.050 0.000 2.394 329 M HA 0.087 4.555 4.480 -0.020 0.000 0.264 329 M C 2.190 178.487 176.300 -0.004 0.000 1.073 329 M CA 0.947 56.255 55.300 0.014 0.000 1.111 329 M CB -0.794 31.802 32.600 -0.007 0.000 1.401 329 M HN 0.383 nan 8.290 nan 0.000 0.448 330 E N 0.213 120.415 120.200 0.004 0.000 2.076 330 E HA -0.149 4.190 4.350 -0.020 0.000 0.190 330 E C 1.597 178.198 176.600 0.001 0.000 0.979 330 E CA 0.687 57.084 56.400 -0.005 0.000 0.807 330 E CB 0.223 29.920 29.700 -0.006 0.000 0.761 330 E HN 0.414 nan 8.360 nan 0.000 0.454 331 N N 0.897 119.606 118.700 0.015 0.000 2.120 331 N HA -0.162 4.566 4.740 -0.020 0.000 0.188 331 N C 1.762 177.292 175.510 0.032 0.000 1.024 331 N CA 1.267 54.331 53.050 0.022 0.000 0.852 331 N CB -0.325 38.179 38.487 0.028 0.000 1.003 331 N HN 0.220 nan 8.380 nan 0.000 0.424 332 A N 1.366 124.208 122.820 0.037 0.000 1.883 332 A HA -0.194 4.114 4.320 -0.020 0.000 0.217 332 A C 2.160 179.751 177.584 0.011 0.000 1.186 332 A CA 1.476 53.540 52.037 0.045 0.000 0.624 332 A CB -0.700 18.324 19.000 0.041 0.000 0.822 332 A HN 0.354 nan 8.150 nan 0.000 0.444 333 Q N -0.678 119.108 119.800 -0.023 0.000 2.224 333 Q HA -0.095 4.233 4.340 -0.020 0.000 0.203 333 Q C 1.842 177.832 176.000 -0.016 0.000 0.970 333 Q CA 1.481 57.257 55.803 -0.045 0.000 0.865 333 Q CB -0.106 28.596 28.738 -0.061 0.000 0.922 333 Q HN 0.633 nan 8.270 nan 0.000 0.445 334 K N -0.166 120.233 120.400 -0.001 0.000 2.365 334 K HA 0.029 4.337 4.320 -0.020 0.000 0.197 334 K C 0.967 177.577 176.600 0.017 0.000 1.042 334 K CA 0.553 56.843 56.287 0.004 0.000 0.987 334 K CB 0.314 32.816 32.500 0.003 0.000 0.779 334 K HN 0.177 nan 8.250 nan 0.000 0.484 335 G N 0.299 109.122 108.800 0.039 0.000 2.695 335 G HA2 0.254 4.203 3.960 -0.020 0.000 0.213 335 G HA3 0.254 4.203 3.960 -0.020 0.000 0.213 335 G C -0.719 174.242 174.900 0.101 0.000 1.406 335 G CA -0.409 44.732 45.100 0.070 0.000 1.049 335 G HN -0.075 nan 8.290 nan 0.000 0.573 336 E N -0.860 119.453 120.200 0.188 0.000 2.293 336 E HA 0.303 4.642 4.350 -0.020 0.000 0.270 336 E C -1.095 175.733 176.600 0.380 0.000 0.879 336 E CA -0.887 55.661 56.400 0.247 0.000 0.756 336 E CB 2.860 32.728 29.700 0.281 0.000 1.208 336 E HN 0.282 nan 8.360 nan 0.000 0.428 337 I N 2.202 122.933 120.570 0.268 0.000 2.683 337 I HA -0.046 4.112 4.170 -0.020 0.000 0.286 337 I C 0.502 176.782 176.117 0.272 0.000 1.175 337 I CA 0.416 61.882 61.300 0.278 0.000 1.429 337 I CB 0.157 38.274 38.000 0.194 0.000 1.371 337 I HN 0.486 nan 8.210 nan 0.000 0.569 338 M N 9.105 128.812 119.600 0.177 0.000 2.250 338 M HA 0.133 4.601 4.480 -0.020 0.000 0.337 338 M C -2.004 174.213 176.300 -0.137 0.000 1.161 338 M CA -1.121 53.983 55.300 -0.327 0.000 1.088 338 M CB -0.123 32.167 32.600 -0.517 0.000 1.639 338 M HN 0.403 nan 8.290 nan 0.000 0.447 339 P HA 0.004 nan 4.420 nan 0.000 0.269 339 P C -0.422 176.710 177.300 -0.280 0.000 1.215 339 P CA 0.062 62.909 63.100 -0.422 0.000 0.780 339 P CB 0.344 31.563 31.700 -0.802 0.000 0.898 340 N N 1.480 120.123 118.700 -0.094 0.000 2.230 340 N HA 0.033 4.762 4.740 -0.020 0.000 0.202 340 N C 0.440 175.854 175.510 -0.160 0.000 1.119 340 N CA -0.182 52.803 53.050 -0.109 0.000 0.851 340 N CB -0.920 37.604 38.487 0.061 0.000 0.990 340 N HN 0.391 nan 8.380 nan 0.000 0.497 341 I N -2.814 117.663 120.570 -0.156 0.000 2.892 341 I HA 0.221 4.379 4.170 -0.020 0.000 0.287 341 I C -1.510 174.508 176.117 -0.166 0.000 1.205 341 I CA -1.554 59.672 61.300 -0.123 0.000 1.409 341 I CB 0.243 38.147 38.000 -0.161 0.000 1.367 341 I HN -0.278 nan 8.210 nan 0.000 0.597 342 P HA -0.154 nan 4.420 nan 0.000 0.221 342 P C 0.936 178.203 177.300 -0.054 0.000 1.145 342 P CA 1.322 64.370 63.100 -0.088 0.000 0.795 342 P CB 0.022 31.713 31.700 -0.015 0.000 0.775 343 Q N -2.014 117.728 119.800 -0.096 0.000 2.482 343 Q HA 0.086 4.414 4.340 -0.020 0.000 0.209 343 Q C 1.787 177.859 176.000 0.119 0.000 0.961 343 Q CA 0.712 56.503 55.803 -0.020 0.000 0.945 343 Q CB -0.618 28.008 28.738 -0.188 0.000 1.012 343 Q HN 0.240 nan 8.270 nan 0.000 0.515 344 M N -0.547 119.069 119.600 0.027 0.000 2.254 344 M HA -0.095 4.374 4.480 -0.020 0.000 0.265 344 M C 2.054 178.436 176.300 0.137 0.000 1.066 344 M CA 1.525 56.849 55.300 0.041 0.000 1.123 344 M CB -0.871 31.674 32.600 -0.092 0.000 1.388 344 M HN 0.332 nan 8.290 nan 0.000 0.425 345 S N 0.806 116.584 115.700 0.129 0.000 2.368 345 S HA -0.041 4.417 4.470 -0.020 0.000 0.224 345 S C 2.168 176.877 174.600 0.182 0.000 1.029 345 S CA 1.121 59.386 58.200 0.109 0.000 0.988 345 S CB -0.689 62.574 63.200 0.106 0.000 0.838 345 S HN 0.400 nan 8.310 nan 0.000 0.462 346 A N 1.807 124.803 122.820 0.293 0.000 1.892 346 A HA -0.055 4.253 4.320 -0.020 0.000 0.218 346 A C 2.010 179.736 177.584 0.236 0.000 1.188 346 A CA 1.843 54.071 52.037 0.317 0.000 0.631 346 A CB -1.352 17.795 19.000 0.246 0.000 0.822 346 A HN 0.684 nan 8.150 nan 0.000 0.447 347 F N -0.819 119.147 119.950 0.026 0.000 2.069 347 F HA -0.226 4.289 4.527 -0.021 0.000 0.298 347 F C 2.082 177.780 175.800 -0.171 0.000 1.113 347 F CA 1.927 59.818 58.000 -0.181 0.000 1.214 347 F CB -0.732 37.999 39.000 -0.448 0.000 0.978 347 F HN 0.403 nan 8.300 nan 0.000 0.474 348 W N -0.853 120.276 121.300 -0.284 0.000 2.335 348 W HA -0.259 4.387 4.660 -0.022 0.000 0.311 348 W C 2.416 178.748 176.519 -0.312 0.000 1.213 348 W CA 1.228 58.315 57.345 -0.430 0.000 1.274 348 W CB -0.946 28.322 29.460 -0.320 0.000 1.148 348 W HN 0.083 nan 8.180 nan 0.000 0.498 349 Y N 0.034 120.416 120.300 0.137 0.000 2.181 349 Y HA -0.227 4.312 4.550 -0.018 0.000 0.288 349 Y C 2.446 178.355 175.900 0.014 0.000 1.146 349 Y CA 1.412 59.556 58.100 0.072 0.000 1.164 349 Y CB -1.501 36.999 38.460 0.067 0.000 0.982 349 Y HN -0.042 nan 8.280 nan 0.000 0.515 350 A N -0.509 122.380 122.820 0.116 0.000 1.898 350 A HA -0.114 4.194 4.320 -0.020 0.000 0.216 350 A C 2.343 179.901 177.584 -0.043 0.000 1.181 350 A CA 1.952 54.005 52.037 0.026 0.000 0.620 350 A CB -1.077 17.923 19.000 -0.001 0.000 0.819 350 A HN 0.250 nan 8.150 nan 0.000 0.442 351 V N -0.329 119.478 119.914 -0.179 0.000 2.591 351 V HA -0.145 3.963 4.120 -0.020 0.000 0.249 351 V C 2.493 178.608 176.094 0.035 0.000 1.053 351 V CA 1.746 63.971 62.300 -0.125 0.000 1.068 351 V CB -0.829 30.803 31.823 -0.319 0.000 0.689 351 V HN 0.590 nan 8.190 nan 0.000 0.462 352 R N 0.380 120.925 120.500 0.074 0.000 2.080 352 R HA -0.188 4.140 4.340 -0.020 0.000 0.236 352 R C 2.427 178.786 176.300 0.099 0.000 1.137 352 R CA 2.332 58.505 56.100 0.121 0.000 0.943 352 R CB -0.533 29.857 30.300 0.149 0.000 0.846 352 R HN 0.516 nan 8.270 nan 0.000 0.431 353 T N 0.799 115.407 114.554 0.090 0.000 2.708 353 T HA -0.125 4.213 4.350 -0.020 0.000 0.266 353 T C 1.818 176.548 174.700 0.051 0.000 1.037 353 T CA 1.278 63.418 62.100 0.067 0.000 1.146 353 T CB -0.407 68.499 68.868 0.064 0.000 0.865 353 T HN 0.468 nan 8.240 nan 0.000 0.435 354 A N 1.281 124.127 122.820 0.044 0.000 1.859 354 A HA -0.165 4.143 4.320 -0.020 0.000 0.218 354 A C 2.605 180.216 177.584 0.043 0.000 1.209 354 A CA 2.211 54.270 52.037 0.038 0.000 0.639 354 A CB -1.302 17.718 19.000 0.034 0.000 0.835 354 A HN 0.352 nan 8.150 nan 0.000 0.450 355 V N -0.041 119.910 119.914 0.062 0.000 2.343 355 V HA -0.256 3.852 4.120 -0.020 0.000 0.247 355 V C 2.445 178.567 176.094 0.046 0.000 1.051 355 V CA 1.965 64.303 62.300 0.064 0.000 1.036 355 V CB -0.721 31.166 31.823 0.107 0.000 0.654 355 V HN 0.565 nan 8.190 nan 0.000 0.451 356 I N 0.626 121.227 120.570 0.051 0.000 2.208 356 I HA -0.256 3.902 4.170 -0.020 0.000 0.245 356 I C 2.303 178.433 176.117 0.023 0.000 1.097 356 I CA 1.580 62.902 61.300 0.036 0.000 1.363 356 I CB -0.368 37.658 38.000 0.044 0.000 1.051 356 I HN 0.385 nan 8.210 nan 0.000 0.413 357 N N 0.640 119.355 118.700 0.025 0.000 2.290 357 N HA -0.005 4.723 4.740 -0.020 0.000 0.179 357 N C 1.836 177.353 175.510 0.010 0.000 1.016 357 N CA 1.308 54.368 53.050 0.017 0.000 0.871 357 N CB -0.289 38.209 38.487 0.019 0.000 0.987 357 N HN 0.297 nan 8.380 nan 0.000 0.431 358 A N 1.157 123.984 122.820 0.012 0.000 1.873 358 A HA 0.053 4.361 4.320 -0.020 0.000 0.215 358 A C 2.344 179.926 177.584 -0.004 0.000 1.186 358 A CA 1.890 53.929 52.037 0.004 0.000 0.616 358 A CB -1.025 17.978 19.000 0.005 0.000 0.823 358 A HN 0.268 nan 8.150 nan 0.000 0.442 359 A N 0.371 123.188 122.820 -0.004 0.000 1.903 359 A HA -0.208 4.100 4.320 -0.020 0.000 0.219 359 A C 2.517 180.091 177.584 -0.017 0.000 1.191 359 A CA 2.872 54.900 52.037 -0.015 0.000 0.638 359 A CB -1.071 17.920 19.000 -0.016 0.000 0.823 359 A HN 1.160 nan 8.150 nan 0.000 0.451 360 S N -2.350 113.345 115.700 -0.009 0.000 2.496 360 S HA 0.348 4.807 4.470 -0.020 0.000 0.224 360 S C 1.540 176.135 174.600 -0.009 0.000 0.996 360 S CA 1.197 59.392 58.200 -0.009 0.000 0.927 360 S CB -0.137 63.061 63.200 -0.003 0.000 0.774 360 S HN 2.057 nan 8.310 nan 0.000 0.524 361 G N 1.752 110.548 108.800 -0.007 0.000 2.194 361 G HA2 -0.332 3.616 3.960 -0.020 0.000 0.236 361 G HA3 -0.332 3.616 3.960 -0.020 0.000 0.236 361 G C 0.874 175.773 174.900 -0.002 0.000 0.987 361 G CA 0.388 45.484 45.100 -0.006 0.000 0.635 361 G HN 0.573 nan 8.290 nan 0.000 0.520 362 R N 0.357 120.857 120.500 0.001 0.000 2.127 362 R HA 0.039 4.367 4.340 -0.020 0.000 0.238 362 R C 0.902 177.205 176.300 0.005 0.000 1.134 362 R CA 1.800 57.902 56.100 0.003 0.000 0.975 362 R CB -0.052 30.251 30.300 0.006 0.000 0.865 362 R HN 0.551 nan 8.270 nan 0.000 0.447 363 Q N -0.333 119.470 119.800 0.006 0.000 2.421 363 Q HA 0.190 4.518 4.340 -0.020 0.000 0.280 363 Q C -0.884 175.120 176.000 0.006 0.000 1.085 363 Q CA -0.613 55.194 55.803 0.007 0.000 0.807 363 Q CB 2.335 31.080 28.738 0.011 0.000 1.405 363 Q HN 0.207 nan 8.270 nan 0.000 0.419 364 T N -2.528 112.029 114.554 0.006 0.000 2.766 364 T HA 0.128 4.467 4.350 -0.020 0.000 0.295 364 T C 1.396 176.100 174.700 0.007 0.000 1.024 364 T CA -0.580 61.524 62.100 0.005 0.000 1.018 364 T CB 0.470 69.342 68.868 0.006 0.000 1.002 364 T HN 0.324 nan 8.240 nan 0.000 0.532 365 V N 1.314 121.232 119.914 0.006 0.000 2.324 365 V HA -0.182 3.926 4.120 -0.020 0.000 0.250 365 V C 2.521 178.621 176.094 0.010 0.000 1.060 365 V CA 2.311 64.615 62.300 0.007 0.000 1.042 365 V CB -0.914 30.913 31.823 0.007 0.000 0.650 365 V HN 0.862 nan 8.190 nan 0.000 0.450 366 D N -0.158 120.249 120.400 0.011 0.000 2.117 366 D HA -0.154 4.474 4.640 -0.020 0.000 0.198 366 D C 2.281 178.588 176.300 0.012 0.000 0.982 366 D CA 1.536 55.543 54.000 0.012 0.000 0.828 366 D CB -0.252 40.555 40.800 0.012 0.000 0.967 366 D HN 0.777 nan 8.370 nan 0.000 0.464 367 E N 0.784 120.991 120.200 0.012 0.000 2.158 367 E HA -0.016 4.322 4.350 -0.020 0.000 0.191 367 E C 2.006 178.614 176.600 0.014 0.000 0.982 367 E CA 0.860 57.268 56.400 0.013 0.000 0.823 367 E CB -0.094 29.613 29.700 0.012 0.000 0.766 367 E HN 0.116 nan 8.360 nan 0.000 0.468 368 A N 2.524 125.352 122.820 0.014 0.000 1.851 368 A HA -0.126 4.182 4.320 -0.020 0.000 0.216 368 A C 2.387 179.983 177.584 0.019 0.000 1.195 368 A CA 1.469 53.517 52.037 0.017 0.000 0.622 368 A CB -0.902 18.109 19.000 0.017 0.000 0.831 368 A HN 0.267 nan 8.150 nan 0.000 0.444 369 L N -0.412 120.821 121.223 0.017 0.000 2.131 369 L HA -0.213 4.115 4.340 -0.020 0.000 0.210 369 L C 2.632 179.511 176.870 0.015 0.000 1.092 369 L CA 1.825 56.675 54.840 0.017 0.000 0.759 369 L CB -0.511 41.555 42.059 0.012 0.000 0.903 369 L HN 0.534 nan 8.230 nan 0.000 0.435 370 K N 0.485 120.894 120.400 0.015 0.000 2.002 370 K HA -0.214 4.094 4.320 -0.020 0.000 0.209 370 K C 1.622 178.235 176.600 0.021 0.000 1.048 370 K CA 2.012 58.309 56.287 0.017 0.000 0.930 370 K CB -0.046 32.464 32.500 0.017 0.000 0.714 370 K HN 0.176 nan 8.250 nan 0.000 0.438 371 D N 0.523 120.936 120.400 0.021 0.000 2.117 371 D HA -0.122 4.506 4.640 -0.020 0.000 0.197 371 D C 1.808 178.125 176.300 0.028 0.000 0.987 371 D CA 1.396 55.411 54.000 0.025 0.000 0.829 371 D CB -0.298 40.516 40.800 0.023 0.000 0.961 371 D HN 0.393 nan 8.370 nan 0.000 0.460 372 A N 0.655 123.489 122.820 0.024 0.000 1.940 372 A HA -0.280 4.028 4.320 -0.020 0.000 0.219 372 A C 2.124 179.723 177.584 0.026 0.000 1.176 372 A CA 2.006 54.054 52.037 0.018 0.000 0.631 372 A CB -0.703 18.299 19.000 0.003 0.000 0.814 372 A HN 0.303 nan 8.150 nan 0.000 0.446 373 Q N -0.834 118.981 119.800 0.025 0.000 2.016 373 Q HA -0.159 4.170 4.340 -0.020 0.000 0.200 373 Q C 2.090 178.117 176.000 0.046 0.000 0.978 373 Q CA 2.210 58.029 55.803 0.026 0.000 0.833 373 Q CB -0.371 28.376 28.738 0.015 0.000 0.895 373 Q HN 0.591 nan 8.270 nan 0.000 0.427 374 T N 1.094 115.674 114.554 0.044 0.000 2.653 374 T HA -0.195 4.143 4.350 -0.020 0.000 0.268 374 T C 1.349 176.088 174.700 0.065 0.000 1.035 374 T CA 1.914 64.046 62.100 0.052 0.000 1.154 374 T CB -0.461 68.432 68.868 0.041 0.000 0.862 374 T HN 0.485 nan 8.240 nan 0.000 0.441 375 N N 0.310 119.047 118.700 0.062 0.000 2.354 375 N HA 0.013 4.741 4.740 -0.020 0.000 0.179 375 N C 2.065 177.640 175.510 0.109 0.000 1.021 375 N CA 0.692 53.787 53.050 0.076 0.000 0.887 375 N CB -0.005 38.522 38.487 0.066 0.000 0.974 375 N HN 0.207 nan 8.380 nan 0.000 0.437 376 S N 0.359 116.124 115.700 0.109 0.000 2.371 376 S HA -0.085 4.373 4.470 -0.020 0.000 0.224 376 S C 2.019 176.760 174.600 0.236 0.000 1.029 376 S CA 1.196 59.492 58.200 0.161 0.000 0.978 376 S CB -0.091 63.165 63.200 0.093 0.000 0.833 376 S HN 0.453 nan 8.310 nan 0.000 0.466 377 S N 0.545 116.355 115.700 0.184 0.000 2.556 377 S HA 0.368 4.826 4.470 -0.020 0.000 0.216 377 S C 0.415 175.106 174.600 0.152 0.000 0.970 377 S CA 0.211 58.539 58.200 0.213 0.000 0.912 377 S CB -0.088 63.215 63.200 0.173 0.000 0.790 377 S HN 0.506 nan 8.310 nan 0.000 0.504 378 S N 0.000 115.775 115.700 0.126 0.000 2.498 378 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 378 S CA 0.000 58.254 58.200 0.090 0.000 1.107 378 S CB 0.000 63.245 63.200 0.075 0.000 0.593 378 S HN 0.000 nan 8.310 nan 0.000 0.517