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 1odj_1_E DATA FIRST_RESID 2 DATA SEQUENCE SPIHVRAHPG DVAERVLLPG DPGRAEWIAK TFLQNPRRYN DHRGLWGYTG DATA SEQUENCE LYKGVPVSVQ TTGMGTPSAA IVVEELVRLG ARVLVRVGTA GAASSDLAPG DATA SEQUENCE ELIVAQGAVP LDGTTRQYLE GRPYAPVPDP EVFRALWRRA EALGYPHRVG DATA SEQUENCE LVASEDAFYA TTPEEARAWA RYGVLAFEME ASALFLLGRM RGVRTGAILA DATA SEQUENCE VSNRIGDPEL APPEVLQEGV RRMVEVALEA VLEV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.569 174.600 -0.052 0.000 1.055 2 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 P HA 0.310 nan 4.420 nan 0.000 0.267 3 P C 0.805 178.047 177.300 -0.097 0.000 1.201 3 P CA -0.219 62.862 63.100 -0.032 0.000 0.775 3 P CB 0.236 31.946 31.700 0.018 0.000 0.854 4 I N 0.588 121.053 120.570 -0.174 0.000 2.315 4 I HA -0.248 3.922 4.170 0.000 0.000 0.248 4 I C 1.359 177.157 176.117 -0.531 0.000 1.117 4 I CA 1.517 62.578 61.300 -0.399 0.000 1.404 4 I CB -0.435 37.225 38.000 -0.567 0.000 1.071 4 I HN 0.512 nan 8.210 nan 0.000 0.419 5 H N -0.779 118.328 119.070 0.061 0.000 2.367 5 H HA 0.212 4.768 4.556 0.000 0.000 0.304 5 H C 0.627 176.050 175.328 0.157 0.000 1.023 5 H CA 0.025 56.160 56.048 0.146 0.000 1.342 5 H CB -0.049 29.786 29.762 0.122 0.000 1.486 5 H HN -0.112 nan 8.280 nan 0.000 0.596 6 V N 3.619 123.672 119.914 0.230 0.000 2.276 6 V HA 0.106 4.226 4.120 0.000 0.000 0.249 6 V C 0.236 176.414 176.094 0.140 0.000 1.160 6 V CA 0.005 62.427 62.300 0.203 0.000 1.042 6 V CB -0.307 31.639 31.823 0.204 0.000 1.224 6 V HN 0.317 nan 8.190 nan 0.000 0.496 7 R N 3.181 123.744 120.500 0.104 0.000 4.113 7 R HA 0.382 4.722 4.340 0.000 0.000 0.179 7 R C 0.516 176.877 176.300 0.101 0.000 1.781 7 R CA 0.062 56.186 56.100 0.040 0.000 1.402 7 R CB -0.027 30.243 30.300 -0.049 0.000 1.375 7 R HN 0.737 nan 8.270 nan 0.000 0.786 8 A N 0.475 123.360 122.820 0.109 0.000 2.313 8 A HA 0.361 4.681 4.320 0.000 0.000 0.323 8 A C -1.000 176.613 177.584 0.048 0.000 1.133 8 A CA -0.719 51.384 52.037 0.110 0.000 0.847 8 A CB 0.833 19.852 19.000 0.030 0.000 1.308 8 A HN 0.615 nan 8.150 nan 0.000 0.475 9 H N 0.373 119.411 119.070 -0.053 0.000 2.467 9 H HA 0.436 4.992 4.556 0.000 0.000 0.331 9 H C -2.043 173.230 175.328 -0.092 0.000 1.120 9 H CA -1.453 54.563 56.048 -0.054 0.000 1.270 9 H CB 1.636 31.379 29.762 -0.032 0.000 1.466 9 H HN 0.285 nan 8.280 nan 0.000 0.504 10 P HA -0.175 nan 4.420 nan 0.000 0.216 10 P C 1.242 178.496 177.300 -0.078 0.000 1.154 10 P CA 2.234 65.190 63.100 -0.240 0.000 0.865 10 P CB 0.019 31.534 31.700 -0.309 0.000 0.789 11 G N -1.202 107.671 108.800 0.122 0.000 2.559 11 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 11 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 11 G C 1.189 176.121 174.900 0.053 0.000 1.126 11 G CA 0.524 45.711 45.100 0.145 0.000 0.778 11 G HN 0.208 nan 8.290 nan 0.000 0.543 12 D N 0.225 120.624 120.400 -0.001 0.000 2.110 12 D HA -0.026 4.614 4.640 0.000 0.000 0.202 12 D C 1.355 177.461 176.300 -0.323 0.000 0.975 12 D CA 0.491 54.398 54.000 -0.155 0.000 0.839 12 D CB -0.157 40.491 40.800 -0.254 0.000 0.996 12 D HN 0.099 nan 8.370 nan 0.000 0.464 13 V N 1.860 121.537 119.914 -0.394 0.000 2.508 13 V HA 0.382 4.502 4.120 0.000 0.000 0.281 13 V C 0.744 176.770 176.094 -0.114 0.000 1.041 13 V CA -0.779 61.331 62.300 -0.317 0.000 1.016 13 V CB 0.792 32.459 31.823 -0.260 0.000 0.984 13 V HN 0.095 nan 8.190 nan 0.000 0.478 14 A N 3.735 126.531 122.820 -0.041 0.000 2.280 14 A HA 0.375 4.695 4.320 0.000 0.000 0.268 14 A C 1.143 178.731 177.584 0.008 0.000 1.111 14 A CA -0.274 51.765 52.037 0.004 0.000 0.814 14 A CB 0.206 19.232 19.000 0.042 0.000 1.093 14 A HN 0.903 nan 8.150 nan 0.000 0.498 15 E N -0.122 120.088 120.200 0.017 0.000 2.072 15 E HA -0.116 4.234 4.350 0.000 0.000 0.191 15 E C 0.182 176.798 176.600 0.027 0.000 0.985 15 E CA 0.865 57.276 56.400 0.018 0.000 0.801 15 E CB -0.006 29.705 29.700 0.020 0.000 0.750 15 E HN 0.513 nan 8.360 nan 0.000 0.452 16 R N 0.783 121.305 120.500 0.037 0.000 2.368 16 R HA 0.408 4.748 4.340 0.000 0.000 0.302 16 R C -0.989 175.339 176.300 0.047 0.000 1.002 16 R CA -0.340 55.784 56.100 0.040 0.000 0.929 16 R CB 1.916 32.242 30.300 0.043 0.000 1.073 16 R HN -0.135 nan 8.270 nan 0.000 0.464 17 V N 4.754 124.696 119.914 0.047 0.000 2.668 17 V HA 0.303 4.423 4.120 0.000 0.000 0.304 17 V C -0.373 175.750 176.094 0.048 0.000 1.071 17 V CA -0.813 61.523 62.300 0.061 0.000 0.894 17 V CB 2.041 33.910 31.823 0.076 0.000 1.008 17 V HN 0.605 nan 8.190 nan 0.000 0.425 18 L N 5.103 126.350 121.223 0.040 0.000 2.312 18 L HA 0.527 4.867 4.340 0.000 0.000 0.281 18 L C -0.449 176.451 176.870 0.050 0.000 1.070 18 L CA -0.428 54.422 54.840 0.017 0.000 0.805 18 L CB 1.247 43.285 42.059 -0.035 0.000 1.174 18 L HN 0.485 nan 8.230 nan 0.000 0.434 19 L N 5.766 127.016 121.223 0.044 0.000 2.435 19 L HA 0.359 4.699 4.340 0.000 0.000 0.253 19 L C -2.195 174.699 176.870 0.041 0.000 1.087 19 L CA -1.649 53.222 54.840 0.052 0.000 0.950 19 L CB 0.801 42.888 42.059 0.046 0.000 1.304 19 L HN 0.336 nan 8.230 nan 0.000 0.453 20 P HA 0.132 nan 4.420 nan 0.000 0.277 20 P C 0.583 177.903 177.300 0.033 0.000 1.240 20 P CA -0.202 62.927 63.100 0.049 0.000 0.798 20 P CB 2.010 33.758 31.700 0.081 0.000 0.979 21 G N 1.315 110.122 108.800 0.012 0.000 2.453 21 G HA2 -0.078 3.882 3.960 0.000 0.000 0.215 21 G HA3 -0.078 3.882 3.960 0.000 0.000 0.215 21 G C 0.172 175.057 174.900 -0.025 0.000 1.147 21 G CA 0.378 45.471 45.100 -0.012 0.000 0.802 21 G HN 0.583 nan 8.290 nan 0.000 0.535 22 D N 0.173 120.565 120.400 -0.014 0.000 2.329 22 D HA 0.298 4.938 4.640 0.000 0.000 0.232 22 D C -1.010 175.291 176.300 0.003 0.000 1.088 22 D CA -2.476 51.504 54.000 -0.033 0.000 0.835 22 D CB 2.046 42.825 40.800 -0.036 0.000 1.078 22 D HN -0.034 nan 8.370 nan 0.000 0.495 23 P HA -0.112 nan 4.420 nan 0.000 0.222 23 P C 1.195 178.596 177.300 0.169 0.000 1.142 23 P CA 0.841 63.936 63.100 -0.008 0.000 0.788 23 P CB 0.210 31.654 31.700 -0.427 0.000 0.767 24 G N 0.143 108.992 108.800 0.082 0.000 2.403 24 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 24 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 24 G C 1.880 176.912 174.900 0.220 0.000 1.154 24 G CA 0.166 45.365 45.100 0.166 0.000 0.784 24 G HN 0.243 nan 8.290 nan 0.000 0.538 25 R N 0.249 120.856 120.500 0.178 0.000 2.119 25 R HA 0.177 4.517 4.340 0.000 0.000 0.222 25 R C 2.833 179.318 176.300 0.309 0.000 1.088 25 R CA 1.061 57.312 56.100 0.251 0.000 0.984 25 R CB -0.207 30.188 30.300 0.158 0.000 0.884 25 R HN 0.278 nan 8.270 nan 0.000 0.447 26 A N 1.273 124.248 122.820 0.259 0.000 1.841 26 A HA -0.258 4.062 4.320 0.000 0.000 0.216 26 A C 1.979 179.639 177.584 0.126 0.000 1.199 26 A CA 1.768 53.961 52.037 0.260 0.000 0.621 26 A CB -0.827 18.412 19.000 0.397 0.000 0.835 26 A HN 0.548 nan 8.150 nan 0.000 0.445 27 E N -1.550 118.765 120.200 0.191 0.000 2.114 27 E HA -0.297 4.053 4.350 0.000 0.000 0.199 27 E C 1.807 178.338 176.600 -0.115 0.000 1.008 27 E CA 1.845 58.122 56.400 -0.206 0.000 0.810 27 E CB -0.321 29.507 29.700 0.212 0.000 0.739 27 E HN 0.772 nan 8.360 nan 0.000 0.456 28 W N 1.235 122.510 121.300 -0.041 0.000 2.354 28 W HA -0.147 4.513 4.660 0.000 0.000 0.315 28 W C 1.882 178.418 176.519 0.029 0.000 1.206 28 W CA 1.768 59.113 57.345 -0.001 0.000 1.290 28 W CB -0.567 28.921 29.460 0.046 0.000 1.152 28 W HN 0.037 nan 8.180 nan 0.000 0.489 29 I N 1.188 121.689 120.570 -0.114 0.000 2.053 29 I HA -0.431 3.739 4.170 0.000 0.000 0.236 29 I C 2.678 178.647 176.117 -0.248 0.000 1.038 29 I CA 2.201 63.310 61.300 -0.317 0.000 1.304 29 I CB -1.455 36.457 38.000 -0.146 0.000 1.023 29 I HN 0.150 nan 8.210 nan 0.000 0.395 30 A N 0.480 123.159 122.820 -0.235 0.000 1.954 30 A HA -0.306 4.014 4.320 0.000 0.000 0.222 30 A C 2.242 179.693 177.584 -0.223 0.000 1.199 30 A CA 2.362 54.248 52.037 -0.252 0.000 0.657 30 A CB -0.637 18.015 19.000 -0.579 0.000 0.823 30 A HN 0.481 nan 8.150 nan 0.000 0.463 31 K N -1.982 118.251 120.400 -0.278 0.000 2.361 31 K HA 0.052 4.373 4.320 0.000 0.000 0.196 31 K C 1.633 178.092 176.600 -0.235 0.000 1.039 31 K CA 1.108 57.266 56.287 -0.214 0.000 1.001 31 K CB 0.101 32.498 32.500 -0.173 0.000 0.795 31 K HN 0.468 nan 8.250 nan 0.000 0.495 32 T N -0.062 114.269 114.554 -0.371 0.000 3.010 32 T HA 0.073 4.423 4.350 0.000 0.000 0.252 32 T C 1.005 175.447 174.700 -0.430 0.000 1.047 32 T CA 0.736 62.546 62.100 -0.483 0.000 1.140 32 T CB 0.050 68.359 68.868 -0.933 0.000 0.885 32 T HN 0.036 nan 8.240 nan 0.000 0.464 33 F N 0.474 120.244 119.950 -0.300 0.000 2.694 33 F HA 0.467 4.994 4.527 0.000 0.000 0.292 33 F C 0.606 176.405 175.800 -0.001 0.000 1.121 33 F CA -0.440 57.488 58.000 -0.119 0.000 1.352 33 F CB 0.036 38.937 39.000 -0.164 0.000 1.107 33 F HN -0.037 nan 8.300 nan 0.000 0.597 34 L N 1.226 122.523 121.223 0.125 0.000 2.312 34 L HA 0.315 4.655 4.340 0.000 0.000 0.281 34 L C 0.211 177.110 176.870 0.048 0.000 1.070 34 L CA -0.429 54.473 54.840 0.103 0.000 0.805 34 L CB 1.189 43.288 42.059 0.067 0.000 1.174 34 L HN 0.051 nan 8.230 nan 0.000 0.434 35 Q N 3.033 122.869 119.800 0.060 0.000 2.261 35 Q HA 0.060 4.400 4.340 0.000 0.000 0.252 35 Q C 0.069 176.086 176.000 0.028 0.000 0.915 35 Q CA -0.531 55.288 55.803 0.026 0.000 0.915 35 Q CB 0.781 29.531 28.738 0.020 0.000 1.204 35 Q HN 0.579 nan 8.270 nan 0.000 0.421 36 N N 3.323 122.032 118.700 0.015 0.000 2.666 36 N HA -0.128 4.612 4.740 0.000 0.000 0.274 36 N C -2.676 172.857 175.510 0.038 0.000 1.043 36 N CA 0.427 53.489 53.050 0.020 0.000 0.782 36 N CB -0.112 38.387 38.487 0.020 0.000 0.912 36 N HN 0.388 nan 8.380 nan 0.000 0.556 37 P HA 0.398 nan 4.420 nan 0.000 0.288 37 P C -0.843 176.509 177.300 0.088 0.000 1.267 37 P CA -0.306 62.831 63.100 0.061 0.000 0.815 37 P CB 1.096 32.801 31.700 0.009 0.000 0.989 38 R N 1.997 122.586 120.500 0.148 0.000 2.574 38 R HA 0.407 4.747 4.340 0.000 0.000 0.288 38 R C -0.046 176.359 176.300 0.175 0.000 1.004 38 R CA -1.003 55.182 56.100 0.142 0.000 0.895 38 R CB 1.836 32.199 30.300 0.105 0.000 1.191 38 R HN 0.563 nan 8.270 nan 0.000 0.444 39 R N 2.223 122.772 120.500 0.082 0.000 2.298 39 R HA 0.091 4.431 4.340 0.000 0.000 0.310 39 R C 0.279 176.468 176.300 -0.184 0.000 1.068 39 R CA 0.107 56.047 56.100 -0.265 0.000 0.957 39 R CB 0.362 30.404 30.300 -0.430 0.000 1.003 39 R HN 0.695 nan 8.270 nan 0.000 0.454 40 Y N 1.486 121.711 120.300 -0.126 0.000 2.449 40 Y HA 0.398 4.948 4.550 0.000 0.000 0.254 40 Y C -0.453 175.420 175.900 -0.045 0.000 1.140 40 Y CA -0.979 57.090 58.100 -0.052 0.000 1.272 40 Y CB 0.217 38.676 38.460 -0.002 0.000 1.114 40 Y HN 0.524 nan 8.280 nan 0.000 0.525 41 N N 0.488 119.056 118.700 -0.220 0.000 2.446 41 N HA 0.222 4.962 4.740 0.000 0.000 0.272 41 N C -1.468 174.005 175.510 -0.062 0.000 1.127 41 N CA -0.062 52.969 53.050 -0.032 0.000 0.896 41 N CB 1.494 40.067 38.487 0.143 0.000 1.658 41 N HN 0.216 nan 8.380 nan 0.000 0.483 42 D N 0.372 120.834 120.400 0.103 0.000 2.615 42 D HA 0.019 4.659 4.640 0.000 0.000 0.274 42 D C -0.661 175.801 176.300 0.269 0.000 1.512 42 D CA -0.199 53.968 54.000 0.279 0.000 0.803 42 D CB -0.773 40.127 40.800 0.166 0.000 1.182 42 D HN 0.586 nan 8.370 nan 0.000 0.473 43 H N 2.018 121.161 119.070 0.122 0.000 2.707 43 H HA 0.191 4.747 4.556 0.000 0.000 0.359 43 H C 0.568 175.945 175.328 0.081 0.000 1.113 43 H CA 0.579 56.682 56.048 0.093 0.000 1.422 43 H CB 0.694 30.501 29.762 0.076 0.000 1.443 43 H HN 0.017 nan 8.280 nan 0.000 0.591 44 R N 1.958 122.164 120.500 -0.489 0.000 3.913 44 R HA -0.233 4.107 4.340 0.000 0.000 0.308 44 R C 0.994 177.203 176.300 -0.153 0.000 1.225 44 R CA 0.820 56.747 56.100 -0.289 0.000 0.869 44 R CB -1.852 28.349 30.300 -0.166 0.000 1.266 44 R HN 1.075 nan 8.270 nan 0.000 0.534 45 G N 0.119 108.848 108.800 -0.118 0.000 2.168 45 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 45 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 45 G C 0.242 174.955 174.900 -0.313 0.000 0.997 45 G CA 0.449 45.386 45.100 -0.272 0.000 0.708 45 G HN 0.343 nan 8.290 nan 0.000 0.520 46 L N 0.231 121.417 121.223 -0.060 0.000 2.873 46 L HA 0.265 4.605 4.340 0.000 0.000 0.236 46 L C 0.659 177.588 176.870 0.098 0.000 1.375 46 L CA -1.153 53.688 54.840 0.002 0.000 1.239 46 L CB -0.382 41.716 42.059 0.064 0.000 1.603 46 L HN 0.140 nan 8.230 nan 0.000 0.430 47 W N 1.768 122.995 121.300 -0.121 0.000 2.513 47 W HA 0.158 4.818 4.660 0.000 0.000 0.339 47 W C 0.939 177.188 176.519 -0.450 0.000 1.257 47 W CA -0.455 56.706 57.345 -0.307 0.000 1.280 47 W CB -0.301 29.058 29.460 -0.169 0.000 1.214 47 W HN 0.233 nan 8.180 nan 0.000 0.567 48 G N 3.875 112.271 108.800 -0.672 0.000 2.666 48 G HA2 0.652 4.612 3.960 0.000 0.000 0.303 48 G HA3 0.652 4.612 3.960 0.000 0.000 0.303 48 G C -2.110 171.855 174.900 -1.559 0.000 1.412 48 G CA -0.644 43.877 45.100 -0.965 0.000 0.979 48 G HN 0.246 nan 8.290 nan 0.000 0.507 49 Y N 0.223 120.252 120.300 -0.451 0.000 2.524 49 Y HA 0.733 5.283 4.550 0.000 0.000 0.344 49 Y C 0.495 176.517 175.900 0.203 0.000 1.012 49 Y CA -0.949 57.064 58.100 -0.145 0.000 1.068 49 Y CB 2.788 41.210 38.460 -0.063 0.000 1.249 49 Y HN 0.404 nan 8.280 nan 0.000 0.468 50 T N 1.330 116.132 114.554 0.414 0.000 2.848 50 T HA 0.760 5.110 4.350 0.000 0.000 0.285 50 T C -0.073 174.746 174.700 0.198 0.000 0.995 50 T CA -0.623 61.664 62.100 0.313 0.000 0.970 50 T CB 1.587 70.626 68.868 0.285 0.000 0.976 50 T HN 1.006 nan 8.240 nan 0.000 0.441 51 G N 1.524 110.415 108.800 0.152 0.000 2.846 51 G HA2 0.718 4.678 3.960 0.000 0.000 0.299 51 G HA3 0.718 4.678 3.960 0.000 0.000 0.299 51 G C -1.969 172.995 174.900 0.107 0.000 1.242 51 G CA -0.779 44.390 45.100 0.114 0.000 0.800 51 G HN 0.681 nan 8.290 nan 0.000 0.538 52 L N 0.165 121.449 121.223 0.101 0.000 2.362 52 L HA 0.497 4.837 4.340 0.000 0.000 0.275 52 L C -1.583 175.378 176.870 0.151 0.000 0.998 52 L CA -0.887 54.014 54.840 0.101 0.000 0.820 52 L CB 2.357 44.449 42.059 0.054 0.000 1.270 52 L HN 0.581 nan 8.230 nan 0.000 0.415 53 Y N 3.936 124.258 120.300 0.036 0.000 2.555 53 Y HA 0.301 4.851 4.550 0.000 0.000 0.326 53 Y C -0.199 175.722 175.900 0.034 0.000 0.984 53 Y CA -1.177 56.949 58.100 0.043 0.000 1.298 53 Y CB 0.535 39.025 38.460 0.051 0.000 1.094 53 Y HN 0.589 nan 8.280 nan 0.000 0.500 54 K N 4.727 124.892 120.400 -0.392 0.000 3.585 54 K HA -0.204 4.116 4.320 0.000 0.000 0.275 54 K C 0.981 177.495 176.600 -0.144 0.000 1.026 54 K CA 0.792 56.876 56.287 -0.340 0.000 0.800 54 K CB -1.526 30.652 32.500 -0.535 0.000 1.401 54 K HN 1.267 nan 8.250 nan 0.000 0.453 55 G N -1.324 107.431 108.800 -0.075 0.000 2.353 55 G HA2 -0.371 3.589 3.960 0.000 0.000 0.258 55 G HA3 -0.371 3.589 3.960 0.000 0.000 0.258 55 G C 0.305 175.208 174.900 0.005 0.000 1.013 55 G CA 0.364 45.447 45.100 -0.029 0.000 0.622 55 G HN 0.372 nan 8.290 nan 0.000 0.535 56 V N 2.374 122.302 119.914 0.024 0.000 2.481 56 V HA 0.526 4.646 4.120 0.000 0.000 0.286 56 V C -1.928 174.219 176.094 0.089 0.000 1.042 56 V CA -1.623 60.713 62.300 0.061 0.000 0.928 56 V CB 1.775 33.649 31.823 0.086 0.000 0.986 56 V HN 0.105 nan 8.190 nan 0.000 0.462 57 P HA 0.391 nan 4.420 nan 0.000 0.281 57 P C -1.137 176.217 177.300 0.091 0.000 1.252 57 P CA -0.119 63.029 63.100 0.080 0.000 0.778 57 P CB 0.947 32.682 31.700 0.058 0.000 0.895 58 V N 2.928 122.906 119.914 0.108 0.000 2.668 58 V HA 0.312 4.432 4.120 0.000 0.000 0.304 58 V C -0.149 176.018 176.094 0.121 0.000 1.071 58 V CA -0.474 61.885 62.300 0.100 0.000 0.894 58 V CB 2.201 34.078 31.823 0.089 0.000 1.008 58 V HN 0.372 nan 8.190 nan 0.000 0.425 59 S N 2.725 118.504 115.700 0.132 0.000 2.578 59 S HA 0.719 5.189 4.470 0.000 0.000 0.283 59 S C -0.331 174.382 174.600 0.188 0.000 1.195 59 S CA -0.570 57.760 58.200 0.216 0.000 1.050 59 S CB 1.781 65.124 63.200 0.238 0.000 1.012 59 S HN 0.550 nan 8.310 nan 0.000 0.511 60 V N 3.275 123.334 119.914 0.242 0.000 2.325 60 V HA 0.416 4.536 4.120 0.000 0.000 0.280 60 V C -0.412 175.821 176.094 0.233 0.000 1.016 60 V CA -0.741 61.674 62.300 0.192 0.000 0.818 60 V CB 0.902 32.827 31.823 0.169 0.000 1.019 60 V HN 0.754 nan 8.190 nan 0.000 0.434 61 Q N 2.876 122.794 119.800 0.196 0.000 2.282 61 Q HA 0.542 4.882 4.340 0.000 0.000 0.260 61 Q C -0.085 175.993 176.000 0.131 0.000 0.964 61 Q CA -0.035 55.877 55.803 0.180 0.000 0.880 61 Q CB 1.831 30.699 28.738 0.217 0.000 1.286 61 Q HN 0.747 nan 8.270 nan 0.000 0.445 62 T N 2.649 117.271 114.554 0.112 0.000 2.907 62 T HA 0.267 4.617 4.350 0.000 0.000 0.298 62 T C 0.899 175.626 174.700 0.046 0.000 1.017 62 T CA 0.347 62.491 62.100 0.073 0.000 1.118 62 T CB 0.914 69.809 68.868 0.044 0.000 0.948 62 T HN 0.821 nan 8.240 nan 0.000 0.531 63 T N -0.780 113.786 114.554 0.020 0.000 2.999 63 T HA 0.529 4.879 4.350 0.000 0.000 0.247 63 T C 1.111 175.797 174.700 -0.024 0.000 1.012 63 T CA 0.421 62.524 62.100 0.006 0.000 1.048 63 T CB -0.123 68.746 68.868 0.001 0.000 1.020 63 T HN 1.188 nan 8.240 nan 0.000 0.478 64 G N 1.637 110.414 108.800 -0.040 0.000 2.582 64 G HA2 -0.015 3.945 3.960 0.000 0.000 0.222 64 G HA3 -0.015 3.945 3.960 0.000 0.000 0.222 64 G C -0.821 174.042 174.900 -0.060 0.000 1.311 64 G CA -0.487 44.575 45.100 -0.064 0.000 0.915 64 G HN 0.544 nan 8.290 nan 0.000 0.528 65 M N 1.079 120.636 119.600 -0.071 0.000 2.205 65 M HA 0.572 5.052 4.480 0.000 0.000 0.344 65 M C 0.560 176.830 176.300 -0.050 0.000 1.085 65 M CA 0.539 55.798 55.300 -0.067 0.000 1.001 65 M CB 1.230 33.772 32.600 -0.098 0.000 1.626 65 M HN 2.535 nan 8.290 nan 0.000 0.442 66 G N 1.254 110.032 108.800 -0.035 0.000 2.784 66 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 66 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 66 G C 0.316 175.200 174.900 -0.026 0.000 1.156 66 G CA -0.302 44.784 45.100 -0.024 0.000 0.757 66 G HN 0.883 nan 8.290 nan 0.000 0.642 67 T N -0.870 113.672 114.554 -0.020 0.000 2.849 67 T HA -0.049 4.301 4.350 0.000 0.000 0.270 67 T C 0.118 174.819 174.700 0.001 0.000 1.066 67 T CA 2.128 64.221 62.100 -0.011 0.000 1.130 67 T CB -0.706 68.162 68.868 0.001 0.000 0.864 67 T HN 0.400 nan 8.240 nan 0.000 0.481 68 P HA -0.043 nan 4.420 nan 0.000 0.215 68 P C 2.115 179.388 177.300 -0.045 0.000 1.157 68 P CA 1.124 64.207 63.100 -0.028 0.000 0.863 68 P CB -0.240 31.435 31.700 -0.041 0.000 0.787 69 S N -1.216 114.452 115.700 -0.053 0.000 2.355 69 S HA -0.109 4.361 4.470 0.000 0.000 0.222 69 S C 1.962 176.535 174.600 -0.045 0.000 1.031 69 S CA 1.247 59.405 58.200 -0.070 0.000 0.993 69 S CB -1.032 62.130 63.200 -0.065 0.000 0.859 69 S HN 0.025 nan 8.310 nan 0.000 0.453 70 A N 1.358 124.162 122.820 -0.026 0.000 1.902 70 A HA 0.119 4.439 4.320 0.000 0.000 0.217 70 A C 2.403 179.992 177.584 0.009 0.000 1.181 70 A CA 1.928 53.958 52.037 -0.012 0.000 0.623 70 A CB -1.311 17.676 19.000 -0.023 0.000 0.818 70 A HN 0.673 nan 8.150 nan 0.000 0.443 71 A N -0.128 122.709 122.820 0.029 0.000 1.902 71 A HA -0.080 4.241 4.320 0.000 0.000 0.217 71 A C 2.133 179.758 177.584 0.069 0.000 1.181 71 A CA 1.472 53.556 52.037 0.079 0.000 0.623 71 A CB -0.610 18.506 19.000 0.193 0.000 0.818 71 A HN 0.497 nan 8.150 nan 0.000 0.443 72 I N -0.597 119.985 120.570 0.019 0.000 2.163 72 I HA -0.255 3.915 4.170 0.000 0.000 0.243 72 I C 2.412 178.552 176.117 0.038 0.000 1.085 72 I CA 1.349 62.643 61.300 -0.010 0.000 1.347 72 I CB -0.344 37.538 38.000 -0.196 0.000 1.044 72 I HN 0.182 nan 8.210 nan 0.000 0.408 73 V N 0.346 120.276 119.914 0.027 0.000 2.237 73 V HA -0.256 3.864 4.120 0.000 0.000 0.245 73 V C 2.416 178.548 176.094 0.064 0.000 1.046 73 V CA 1.722 64.057 62.300 0.059 0.000 1.007 73 V CB -0.360 31.492 31.823 0.048 0.000 0.638 73 V HN 0.208 nan 8.190 nan 0.000 0.445 74 V N -0.076 119.866 119.914 0.047 0.000 2.324 74 V HA -0.275 3.845 4.120 0.000 0.000 0.250 74 V C 2.592 178.709 176.094 0.039 0.000 1.060 74 V CA 2.062 64.387 62.300 0.041 0.000 1.042 74 V CB -0.693 31.145 31.823 0.026 0.000 0.650 74 V HN 0.600 nan 8.190 nan 0.000 0.450 75 E N 0.041 120.269 120.200 0.047 0.000 2.058 75 E HA -0.240 4.110 4.350 0.000 0.000 0.194 75 E C 2.196 178.827 176.600 0.052 0.000 0.997 75 E CA 1.583 58.013 56.400 0.050 0.000 0.801 75 E CB -0.237 29.513 29.700 0.083 0.000 0.746 75 E HN 0.732 nan 8.360 nan 0.000 0.450 76 E N 0.501 120.744 120.200 0.071 0.000 2.208 76 E HA -0.076 4.274 4.350 0.000 0.000 0.193 76 E C 2.335 178.961 176.600 0.043 0.000 0.988 76 E CA 0.326 56.766 56.400 0.067 0.000 0.828 76 E CB -0.041 29.722 29.700 0.105 0.000 0.763 76 E HN 0.212 nan 8.360 nan 0.000 0.478 77 L N 0.557 121.809 121.223 0.048 0.000 2.109 77 L HA -0.136 4.204 4.340 0.000 0.000 0.207 77 L C 2.442 179.320 176.870 0.013 0.000 1.086 77 L CA 0.550 55.410 54.840 0.033 0.000 0.760 77 L CB -0.223 41.867 42.059 0.052 0.000 0.910 77 L HN 0.029 nan 8.230 nan 0.000 0.437 78 V N -0.081 119.844 119.914 0.017 0.000 2.343 78 V HA -0.275 3.845 4.120 0.000 0.000 0.247 78 V C 2.580 178.673 176.094 -0.002 0.000 1.051 78 V CA 1.734 64.039 62.300 0.008 0.000 1.036 78 V CB -0.545 31.282 31.823 0.007 0.000 0.654 78 V HN 0.402 nan 8.190 nan 0.000 0.451 79 R N 0.028 120.528 120.500 0.001 0.000 2.285 79 R HA -0.002 4.338 4.340 0.000 0.000 0.213 79 R C 1.438 177.721 176.300 -0.028 0.000 1.068 79 R CA 1.267 57.362 56.100 -0.009 0.000 1.004 79 R CB -0.393 29.907 30.300 0.001 0.000 0.873 79 R HN 0.518 nan 8.270 nan 0.000 0.467 80 L N -1.056 120.147 121.223 -0.033 0.000 2.872 80 L HA 0.358 4.698 4.340 0.000 0.000 0.245 80 L C 0.729 177.563 176.870 -0.061 0.000 1.211 80 L CA 0.250 55.052 54.840 -0.063 0.000 1.013 80 L CB 0.584 42.596 42.059 -0.078 0.000 1.326 80 L HN 0.461 nan 8.230 nan 0.000 0.525 81 G N 0.180 108.957 108.800 -0.038 0.000 2.141 81 G HA2 -0.245 3.715 3.960 0.000 0.000 0.231 81 G HA3 -0.245 3.715 3.960 0.000 0.000 0.231 81 G C 0.375 175.265 174.900 -0.017 0.000 0.984 81 G CA -0.034 45.049 45.100 -0.029 0.000 0.660 81 G HN 0.475 nan 8.290 nan 0.000 0.525 82 A N -0.200 122.614 122.820 -0.010 0.000 2.450 82 A HA 0.743 5.063 4.320 0.000 0.000 0.255 82 A C 1.164 178.754 177.584 0.011 0.000 1.096 82 A CA 1.127 53.167 52.037 0.005 0.000 0.778 82 A CB 0.481 19.491 19.000 0.016 0.000 1.031 82 A HN 0.657 nan 8.150 nan 0.000 0.494 83 R N 1.586 122.096 120.500 0.016 0.000 2.194 83 R HA 0.278 4.618 4.340 0.000 0.000 0.194 83 R C -0.773 175.543 176.300 0.026 0.000 0.985 83 R CA 0.628 56.738 56.100 0.018 0.000 1.104 83 R CB 0.540 30.849 30.300 0.015 0.000 1.092 83 R HN 0.509 nan 8.270 nan 0.000 0.555 84 V N 3.002 122.935 119.914 0.031 0.000 2.376 84 V HA 0.402 4.522 4.120 0.000 0.000 0.287 84 V C -1.309 174.812 176.094 0.046 0.000 1.015 84 V CA -0.785 61.538 62.300 0.038 0.000 0.834 84 V CB 1.529 33.373 31.823 0.035 0.000 1.001 84 V HN 0.072 nan 8.190 nan 0.000 0.428 85 L N 5.889 127.147 121.223 0.057 0.000 2.325 85 L HA 0.673 5.013 4.340 0.000 0.000 0.281 85 L C -0.313 176.607 176.870 0.083 0.000 1.004 85 L CA -0.356 54.524 54.840 0.066 0.000 0.823 85 L CB 1.959 44.059 42.059 0.068 0.000 1.236 85 L HN 0.369 nan 8.230 nan 0.000 0.415 86 V N 3.133 123.087 119.914 0.068 0.000 2.409 86 V HA 0.463 4.583 4.120 0.000 0.000 0.291 86 V C 0.173 176.303 176.094 0.061 0.000 1.020 86 V CA -0.758 61.588 62.300 0.076 0.000 0.848 86 V CB 1.663 33.513 31.823 0.045 0.000 0.990 86 V HN 0.742 nan 8.190 nan 0.000 0.430 87 R N 4.429 124.975 120.500 0.077 0.000 2.316 87 R HA 0.465 4.805 4.340 0.000 0.000 0.314 87 R C -0.544 175.775 176.300 0.032 0.000 1.069 87 R CA -0.285 55.839 56.100 0.041 0.000 0.959 87 R CB 1.086 31.392 30.300 0.010 0.000 0.987 87 R HN 0.628 nan 8.270 nan 0.000 0.446 88 V N 2.549 122.474 119.914 0.018 0.000 2.235 88 V HA 0.626 4.746 4.120 0.000 0.000 0.266 88 V C 0.231 176.335 176.094 0.015 0.000 1.055 88 V CA -0.399 61.908 62.300 0.012 0.000 0.844 88 V CB 0.704 32.525 31.823 -0.004 0.000 1.097 88 V HN 0.822 nan 8.190 nan 0.000 0.453 89 G N 2.686 111.492 108.800 0.009 0.000 3.016 89 G HA2 0.797 4.757 3.960 0.000 0.000 0.270 89 G HA3 0.797 4.757 3.960 0.000 0.000 0.270 89 G C -0.140 174.764 174.900 0.006 0.000 1.352 89 G CA -0.031 45.072 45.100 0.005 0.000 1.060 89 G HN 0.824 nan 8.290 nan 0.000 0.538 90 T N -3.329 111.228 114.554 0.006 0.000 2.922 90 T HA 0.832 5.182 4.350 0.000 0.000 0.281 90 T C -0.063 174.649 174.700 0.021 0.000 1.005 90 T CA 0.024 62.131 62.100 0.011 0.000 0.982 90 T CB 1.757 70.631 68.868 0.010 0.000 1.158 90 T HN 1.894 nan 8.240 nan 0.000 0.566 91 A N -0.824 122.014 122.820 0.030 0.000 2.586 91 A HA 0.804 5.124 4.320 0.000 0.000 0.290 91 A C -0.403 177.212 177.584 0.051 0.000 1.086 91 A CA -0.621 51.441 52.037 0.043 0.000 0.665 91 A CB 0.832 19.845 19.000 0.022 0.000 1.279 91 A HN 1.451 nan 8.150 nan 0.000 0.423 92 G N 0.167 109.011 108.800 0.073 0.000 2.422 92 G HA2 0.709 4.669 3.960 0.000 0.000 0.317 92 G HA3 0.709 4.669 3.960 0.000 0.000 0.317 92 G C 0.164 175.130 174.900 0.110 0.000 1.210 92 G CA 0.330 45.467 45.100 0.062 0.000 0.930 92 G HN 1.763 nan 8.290 nan 0.000 0.468 93 A N 1.646 124.509 122.820 0.071 0.000 2.531 93 A HA 0.523 4.843 4.320 0.000 0.000 0.236 93 A C 1.473 179.137 177.584 0.134 0.000 1.062 93 A CA 0.621 52.706 52.037 0.081 0.000 0.760 93 A CB 0.648 19.676 19.000 0.046 0.000 0.995 93 A HN 1.634 nan 8.150 nan 0.000 0.501 94 A N 1.723 124.643 122.820 0.168 0.000 2.197 94 A HA 0.437 4.757 4.320 0.000 0.000 0.210 94 A C 1.281 178.951 177.584 0.144 0.000 1.180 94 A CA 1.097 53.282 52.037 0.247 0.000 0.846 94 A CB -0.302 18.898 19.000 0.333 0.000 0.884 94 A HN 1.462 nan 8.150 nan 0.000 0.487 95 S N -1.397 114.357 115.700 0.089 0.000 2.874 95 S HA 0.467 4.937 4.470 0.000 0.000 0.318 95 S C 0.719 175.341 174.600 0.037 0.000 1.109 95 S CA 0.335 58.569 58.200 0.057 0.000 0.878 95 S CB 1.009 64.237 63.200 0.046 0.000 1.307 95 S HN 0.571 nan 8.310 nan 0.000 0.592 96 S N -0.440 115.274 115.700 0.025 0.000 2.556 96 S HA 0.093 4.563 4.470 0.000 0.000 0.216 96 S C 0.561 175.169 174.600 0.014 0.000 0.970 96 S CA 0.384 58.594 58.200 0.017 0.000 0.912 96 S CB -0.590 62.617 63.200 0.012 0.000 0.790 96 S HN 0.803 nan 8.310 nan 0.000 0.504 97 D N 1.111 121.520 120.400 0.014 0.000 2.342 97 D HA 0.120 4.760 4.640 0.000 0.000 0.221 97 D C 0.351 176.657 176.300 0.010 0.000 1.101 97 D CA -0.261 53.745 54.000 0.010 0.000 0.837 97 D CB -0.244 40.561 40.800 0.007 0.000 0.938 97 D HN 0.410 nan 8.370 nan 0.000 0.508 98 L N 1.052 122.283 121.223 0.014 0.000 2.637 98 L HA 0.504 4.844 4.340 0.000 0.000 0.241 98 L C 0.058 176.937 176.870 0.015 0.000 1.398 98 L CA -0.789 54.060 54.840 0.014 0.000 0.895 98 L CB 0.735 42.804 42.059 0.018 0.000 1.183 98 L HN 0.001 nan 8.230 nan 0.000 0.497 99 A N 1.931 124.758 122.820 0.012 0.000 2.555 99 A HA 0.297 4.617 4.320 0.000 0.000 0.233 99 A C -2.250 175.339 177.584 0.009 0.000 1.060 99 A CA -0.565 51.478 52.037 0.010 0.000 0.759 99 A CB -0.419 18.586 19.000 0.009 0.000 0.995 99 A HN 0.275 nan 8.150 nan 0.000 0.506 100 P HA 0.279 nan 4.420 nan 0.000 0.267 100 P C 1.155 178.455 177.300 0.000 0.000 1.200 100 P CA 1.717 64.819 63.100 0.004 0.000 0.772 100 P CB 0.643 32.344 31.700 0.002 0.000 0.855 101 G N 0.725 109.523 108.800 -0.003 0.000 2.279 101 G HA2 -0.239 3.721 3.960 0.000 0.000 0.223 101 G HA3 -0.239 3.721 3.960 0.000 0.000 0.223 101 G C 0.322 175.221 174.900 -0.003 0.000 1.015 101 G CA -0.141 44.953 45.100 -0.010 0.000 0.621 101 G HN 0.595 nan 8.290 nan 0.000 0.506 102 E N 0.521 120.726 120.200 0.009 0.000 2.418 102 E HA 0.477 4.827 4.350 0.000 0.000 0.261 102 E C 0.428 177.046 176.600 0.029 0.000 1.070 102 E CA -0.192 56.221 56.400 0.023 0.000 0.931 102 E CB 0.275 29.988 29.700 0.021 0.000 0.954 102 E HN 0.382 nan 8.360 nan 0.000 0.439 103 L N 4.107 125.363 121.223 0.055 0.000 2.360 103 L HA 0.484 4.824 4.340 0.000 0.000 0.271 103 L C -0.258 176.647 176.870 0.058 0.000 1.057 103 L CA -0.673 54.204 54.840 0.061 0.000 0.803 103 L CB 1.056 43.173 42.059 0.097 0.000 1.207 103 L HN 0.500 nan 8.230 nan 0.000 0.445 104 I N 2.296 122.888 120.570 0.036 0.000 2.478 104 I HA 0.266 4.436 4.170 0.000 0.000 0.287 104 I C -0.823 175.303 176.117 0.014 0.000 1.042 104 I CA -0.634 60.677 61.300 0.018 0.000 1.067 104 I CB 2.264 40.269 38.000 0.008 0.000 1.233 104 I HN 0.135 nan 8.210 nan 0.000 0.431 105 V N 5.795 125.700 119.914 -0.014 0.000 2.333 105 V HA 0.394 4.514 4.120 0.000 0.000 0.274 105 V C 0.706 176.848 176.094 0.080 0.000 1.028 105 V CA -0.603 61.690 62.300 -0.011 0.000 0.851 105 V CB 1.313 33.034 31.823 -0.170 0.000 1.000 105 V HN 0.823 nan 8.190 nan 0.000 0.456 106 A N 4.122 127.037 122.820 0.158 0.000 2.476 106 A HA 0.172 4.492 4.320 0.000 0.000 0.275 106 A C 1.113 178.833 177.584 0.225 0.000 1.133 106 A CA 0.069 52.230 52.037 0.207 0.000 0.797 106 A CB 0.195 19.378 19.000 0.304 0.000 1.081 106 A HN 0.935 nan 8.150 nan 0.000 0.510 107 Q N 2.557 122.406 119.800 0.081 0.000 2.163 107 Q HA 0.208 4.548 4.340 0.000 0.000 0.198 107 Q C 0.747 176.598 176.000 -0.247 0.000 0.954 107 Q CA 1.120 56.783 55.803 -0.234 0.000 0.851 107 Q CB 0.209 28.835 28.738 -0.187 0.000 0.928 107 Q HN 0.896 nan 8.270 nan 0.000 0.459 108 G N -0.680 108.099 108.800 -0.036 0.000 2.677 108 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 108 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 108 G C -1.969 173.009 174.900 0.130 0.000 1.435 108 G CA -0.193 44.926 45.100 0.031 0.000 0.826 108 G HN 0.164 nan 8.290 nan 0.000 0.491 109 A N 0.500 123.414 122.820 0.156 0.000 2.340 109 A HA 0.657 4.977 4.320 0.000 0.000 0.297 109 A C -0.182 177.365 177.584 -0.062 0.000 1.195 109 A CA -0.486 51.552 52.037 0.002 0.000 0.769 109 A CB 1.316 20.257 19.000 -0.098 0.000 1.163 109 A HN 1.259 nan 8.150 nan 0.000 0.472 110 V N 5.176 124.993 119.914 -0.163 0.000 2.493 110 V HA 0.140 4.260 4.120 0.000 0.000 0.292 110 V C -1.660 174.325 176.094 -0.182 0.000 1.016 110 V CA -0.502 61.677 62.300 -0.202 0.000 1.097 110 V CB 0.665 32.241 31.823 -0.412 0.000 0.947 110 V HN 0.783 nan 8.190 nan 0.000 0.479 111 P HA 0.157 nan 4.420 nan 0.000 0.256 111 P C 0.168 177.449 177.300 -0.033 0.000 1.688 111 P CA 0.178 63.263 63.100 -0.025 0.000 1.162 111 P CB 0.311 32.047 31.700 0.061 0.000 1.870 112 L N 1.733 122.913 121.223 -0.072 0.000 2.700 112 L HA 0.162 4.502 4.340 0.000 0.000 0.234 112 L C 1.141 178.014 176.870 0.005 0.000 1.156 112 L CA -0.027 54.796 54.840 -0.027 0.000 0.946 112 L CB -0.103 41.919 42.059 -0.062 0.000 1.216 112 L HN 0.307 nan 8.230 nan 0.000 0.493 113 D N -0.995 119.405 120.400 -0.000 0.000 2.326 113 D HA 0.174 4.814 4.640 0.000 0.000 0.248 113 D C 0.886 177.196 176.300 0.016 0.000 1.001 113 D CA -0.392 53.613 54.000 0.008 0.000 0.961 113 D CB 2.141 42.940 40.800 -0.001 0.000 1.183 113 D HN -0.056 nan 8.370 nan 0.000 0.502 114 G N -0.530 108.276 108.800 0.009 0.000 2.838 114 G HA2 -0.074 3.886 3.960 0.000 0.000 0.210 114 G HA3 -0.074 3.886 3.960 0.000 0.000 0.210 114 G C 1.222 176.115 174.900 -0.012 0.000 1.153 114 G CA 0.372 45.472 45.100 -0.000 0.000 0.778 114 G HN 0.547 nan 8.290 nan 0.000 0.539 115 T N 1.269 115.825 114.554 0.003 0.000 2.674 115 T HA -0.174 4.176 4.350 0.000 0.000 0.265 115 T C 2.872 177.641 174.700 0.114 0.000 1.039 115 T CA 2.214 64.323 62.100 0.015 0.000 1.150 115 T CB -0.551 68.360 68.868 0.073 0.000 0.864 115 T HN 0.525 nan 8.240 nan 0.000 0.427 116 T N 0.614 115.247 114.554 0.132 0.000 2.915 116 T HA -0.040 4.310 4.350 0.000 0.000 0.269 116 T C 1.962 176.713 174.700 0.085 0.000 1.071 116 T CA 0.882 63.069 62.100 0.146 0.000 1.132 116 T CB -0.201 68.714 68.868 0.078 0.000 0.878 116 T HN 0.284 nan 8.240 nan 0.000 0.479 117 R N 0.467 120.993 120.500 0.045 0.000 2.090 117 R HA -0.002 4.338 4.340 0.000 0.000 0.228 117 R C 2.727 179.025 176.300 -0.002 0.000 1.110 117 R CA 1.335 57.447 56.100 0.021 0.000 0.973 117 R CB -0.268 30.041 30.300 0.015 0.000 0.869 117 R HN 0.571 nan 8.270 nan 0.000 0.440 118 Q N -0.814 118.960 119.800 -0.043 0.000 2.123 118 Q HA -0.161 4.179 4.340 0.000 0.000 0.199 118 Q C 1.540 177.479 176.000 -0.101 0.000 0.966 118 Q CA 1.382 57.121 55.803 -0.106 0.000 0.845 118 Q CB -0.026 28.593 28.738 -0.198 0.000 0.907 118 Q HN 0.456 nan 8.270 nan 0.000 0.439 119 Y N 0.215 120.483 120.300 -0.053 0.000 2.114 119 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 119 Y C 2.025 177.872 175.900 -0.088 0.000 1.143 119 Y CA 1.065 59.124 58.100 -0.069 0.000 1.135 119 Y CB 0.086 38.494 38.460 -0.086 0.000 0.980 119 Y HN 0.106 nan 8.280 nan 0.000 0.499 120 L N -0.065 121.195 121.223 0.063 0.000 2.465 120 L HA -0.118 4.222 4.340 0.000 0.000 0.224 120 L C 0.195 177.060 176.870 -0.007 0.000 1.145 120 L CA 0.823 55.646 54.840 -0.029 0.000 0.834 120 L CB -0.354 41.653 42.059 -0.086 0.000 0.944 120 L HN 0.282 nan 8.230 nan 0.000 0.451 121 E N -0.418 119.783 120.200 0.002 0.000 2.358 121 E HA -0.243 4.107 4.350 0.000 0.000 0.246 121 E C 1.046 177.648 176.600 0.003 0.000 1.127 121 E CA 0.151 56.550 56.400 -0.002 0.000 0.726 121 E CB -1.763 27.936 29.700 -0.000 0.000 1.272 121 E HN 0.641 nan 8.360 nan 0.000 0.390 122 G N 0.229 109.033 108.800 0.007 0.000 2.189 122 G HA2 -0.412 3.548 3.960 0.000 0.000 0.267 122 G HA3 -0.412 3.548 3.960 0.000 0.000 0.267 122 G C 0.379 175.293 174.900 0.025 0.000 0.975 122 G CA 0.824 45.933 45.100 0.016 0.000 0.644 122 G HN 0.339 nan 8.290 nan 0.000 0.537 123 R N 0.889 121.403 120.500 0.023 0.000 2.490 123 R HA 0.434 4.774 4.340 0.000 0.000 0.280 123 R C -1.890 174.450 176.300 0.068 0.000 1.077 123 R CA -1.377 54.746 56.100 0.038 0.000 1.065 123 R CB 0.377 30.695 30.300 0.031 0.000 1.003 123 R HN 0.143 nan 8.270 nan 0.000 0.470 124 P HA 0.042 nan 4.420 nan 0.000 0.271 124 P C -1.475 175.957 177.300 0.220 0.000 1.244 124 P CA 0.111 63.280 63.100 0.114 0.000 0.793 124 P CB 0.378 32.125 31.700 0.077 0.000 0.984 125 Y N -1.069 119.239 120.300 0.013 0.000 2.810 125 Y HA 0.479 5.029 4.550 0.000 0.000 0.355 125 Y C -1.779 174.125 175.900 0.007 0.000 1.211 125 Y CA -0.999 57.107 58.100 0.011 0.000 1.112 125 Y CB 0.555 39.026 38.460 0.018 0.000 1.383 125 Y HN 0.386 nan 8.280 nan 0.000 0.458 126 A N 4.136 126.540 122.820 -0.694 0.000 2.842 126 A HA 0.636 4.956 4.320 0.000 0.000 0.339 126 A C -3.024 174.222 177.584 -0.563 0.000 1.177 126 A CA -1.679 50.080 52.037 -0.463 0.000 0.797 126 A CB -0.083 18.700 19.000 -0.362 0.000 1.094 126 A HN 0.332 nan 8.150 nan 0.000 0.474 127 P HA 0.247 nan 4.420 nan 0.000 0.262 127 P C -0.128 177.257 177.300 0.142 0.000 1.199 127 P CA 0.378 63.567 63.100 0.148 0.000 0.763 127 P CB 0.838 32.705 31.700 0.279 0.000 0.790 128 V N 1.992 121.911 119.914 0.009 0.000 3.078 128 V HA 0.809 4.929 4.120 0.000 0.000 0.311 128 V C -2.674 172.943 176.094 -0.795 0.000 1.138 128 V CA -2.894 59.216 62.300 -0.318 0.000 1.007 128 V CB 2.456 34.087 31.823 -0.320 0.000 1.045 128 V HN 0.243 nan 8.190 nan 0.000 0.432 129 P HA 0.253 nan 4.420 nan 0.000 0.279 129 P C -1.005 176.036 177.300 -0.432 0.000 1.282 129 P CA 0.007 62.434 63.100 -1.122 0.000 0.788 129 P CB 0.681 31.813 31.700 -0.948 0.000 1.139 130 D N -0.418 119.851 120.400 -0.218 0.000 2.390 130 D HA 0.101 4.741 4.640 0.000 0.000 0.249 130 D C -1.630 174.659 176.300 -0.018 0.000 1.144 130 D CA -1.715 52.234 54.000 -0.084 0.000 0.880 130 D CB 0.302 41.089 40.800 -0.022 0.000 1.182 130 D HN 0.045 nan 8.370 nan 0.000 0.451 131 P HA -0.200 nan 4.420 nan 0.000 0.213 131 P C 0.981 178.380 177.300 0.165 0.000 1.176 131 P CA 1.279 64.431 63.100 0.085 0.000 0.919 131 P CB 0.117 31.839 31.700 0.037 0.000 0.791 132 E N -0.592 119.661 120.200 0.088 0.000 2.130 132 E HA -0.133 4.217 4.350 0.000 0.000 0.196 132 E C 2.098 178.743 176.600 0.076 0.000 0.998 132 E CA 1.124 57.566 56.400 0.071 0.000 0.806 132 E CB -1.010 28.714 29.700 0.039 0.000 0.738 132 E HN 0.118 nan 8.360 nan 0.000 0.459 133 V N 1.167 121.130 119.914 0.081 0.000 2.379 133 V HA -0.212 3.908 4.120 0.000 0.000 0.245 133 V C 2.098 178.258 176.094 0.110 0.000 1.044 133 V CA 1.604 63.949 62.300 0.075 0.000 1.036 133 V CB -0.566 31.294 31.823 0.062 0.000 0.664 133 V HN 0.165 nan 8.190 nan 0.000 0.453 134 F N 1.780 121.730 119.950 -0.001 0.000 2.095 134 F HA -0.216 4.311 4.527 0.000 0.000 0.298 134 F C 2.631 178.509 175.800 0.131 0.000 1.104 134 F CA 2.372 60.389 58.000 0.029 0.000 1.232 134 F CB -0.476 38.519 39.000 -0.009 0.000 0.987 134 F HN -0.005 nan 8.300 nan 0.000 0.475 135 R N 0.731 121.251 120.500 0.033 0.000 2.091 135 R HA -0.163 4.177 4.340 0.000 0.000 0.238 135 R C 2.267 178.526 176.300 -0.069 0.000 1.136 135 R CA 1.451 57.514 56.100 -0.063 0.000 0.959 135 R CB -0.811 29.511 30.300 0.036 0.000 0.856 135 R HN 0.416 nan 8.270 nan 0.000 0.437 136 A N 1.721 124.526 122.820 -0.025 0.000 1.851 136 A HA -0.151 4.169 4.320 0.000 0.000 0.216 136 A C 2.320 179.890 177.584 -0.024 0.000 1.195 136 A CA 1.541 53.566 52.037 -0.019 0.000 0.622 136 A CB -0.770 18.232 19.000 0.003 0.000 0.831 136 A HN 0.359 nan 8.150 nan 0.000 0.444 137 L N -2.076 119.130 121.223 -0.029 0.000 1.997 137 L HA -0.281 4.059 4.340 0.000 0.000 0.216 137 L C 2.654 179.503 176.870 -0.034 0.000 1.074 137 L CA 2.005 56.822 54.840 -0.038 0.000 0.763 137 L CB -0.693 41.340 42.059 -0.042 0.000 0.890 137 L HN 0.741 nan 8.230 nan 0.000 0.434 138 W N 1.545 122.657 121.300 -0.312 0.000 2.301 138 W HA -0.238 4.422 4.660 0.000 0.000 0.325 138 W C 2.839 179.224 176.519 -0.225 0.000 1.250 138 W CA 1.812 58.971 57.345 -0.311 0.000 1.261 138 W CB -0.718 28.491 29.460 -0.419 0.000 1.157 138 W HN 0.069 nan 8.180 nan 0.000 0.473 139 R N -0.545 119.977 120.500 0.036 0.000 2.083 139 R HA -0.194 4.146 4.340 0.000 0.000 0.237 139 R C 2.184 178.460 176.300 -0.040 0.000 1.137 139 R CA 1.749 57.814 56.100 -0.059 0.000 0.951 139 R CB -0.469 29.774 30.300 -0.095 0.000 0.851 139 R HN -0.024 nan 8.270 nan 0.000 0.434 140 R N 0.251 120.728 120.500 -0.040 0.000 2.120 140 R HA -0.029 4.311 4.340 0.000 0.000 0.234 140 R C 2.063 178.308 176.300 -0.092 0.000 1.123 140 R CA 1.349 57.420 56.100 -0.050 0.000 0.975 140 R CB -0.832 29.452 30.300 -0.026 0.000 0.866 140 R HN 0.273 nan 8.270 nan 0.000 0.446 141 A N 1.211 123.949 122.820 -0.136 0.000 1.898 141 A HA -0.153 4.167 4.320 0.000 0.000 0.216 141 A C 2.054 179.530 177.584 -0.180 0.000 1.181 141 A CA 1.335 53.218 52.037 -0.257 0.000 0.620 141 A CB -0.263 18.329 19.000 -0.681 0.000 0.819 141 A HN 0.348 nan 8.150 nan 0.000 0.442 142 E N -0.165 120.007 120.200 -0.047 0.000 2.047 142 E HA -0.023 4.327 4.350 0.000 0.000 0.191 142 E C 2.389 178.980 176.600 -0.013 0.000 0.987 142 E CA 0.796 57.257 56.400 0.102 0.000 0.799 142 E CB -0.343 29.443 29.700 0.143 0.000 0.752 142 E HN 0.575 nan 8.360 nan 0.000 0.449 143 A N 1.671 124.461 122.820 -0.051 0.000 1.852 143 A HA -0.244 4.076 4.320 0.000 0.000 0.217 143 A C 2.199 179.707 177.584 -0.126 0.000 1.215 143 A CA 1.651 53.646 52.037 -0.071 0.000 0.641 143 A CB -1.096 17.867 19.000 -0.062 0.000 0.838 143 A HN 0.197 nan 8.150 nan 0.000 0.450 144 L N -0.791 120.304 121.223 -0.213 0.000 2.353 144 L HA 0.047 4.387 4.340 0.000 0.000 0.220 144 L C 1.447 177.984 176.870 -0.555 0.000 1.133 144 L CA 0.449 55.052 54.840 -0.395 0.000 0.798 144 L CB -1.034 40.708 42.059 -0.530 0.000 0.922 144 L HN 0.753 nan 8.230 nan 0.000 0.445 145 G N 0.063 108.659 108.800 -0.340 0.000 2.415 145 G HA2 -0.295 3.665 3.960 0.000 0.000 0.283 145 G HA3 -0.295 3.665 3.960 0.000 0.000 0.283 145 G C -0.528 174.335 174.900 -0.062 0.000 1.014 145 G CA -0.329 44.679 45.100 -0.154 0.000 1.323 145 G HN 0.386 nan 8.290 nan 0.000 0.502 146 Y N 0.692 121.068 120.300 0.125 0.000 2.425 146 Y HA 0.506 5.056 4.550 0.000 0.000 0.344 146 Y C -1.722 174.315 175.900 0.228 0.000 0.969 146 Y CA -2.704 55.474 58.100 0.129 0.000 1.052 146 Y CB 2.648 41.161 38.460 0.089 0.000 1.215 146 Y HN 0.204 nan 8.280 nan 0.000 0.451 147 P HA 0.009 nan 4.420 nan 0.000 0.266 147 P C -1.174 176.272 177.300 0.243 0.000 1.215 147 P CA 0.805 64.031 63.100 0.211 0.000 0.763 147 P CB 0.480 32.248 31.700 0.113 0.000 0.806 148 H N 2.257 121.366 119.070 0.064 0.000 2.949 148 H HA 0.628 5.184 4.556 0.000 0.000 0.356 148 H C -0.541 174.774 175.328 -0.021 0.000 1.212 148 H CA -1.112 54.949 56.048 0.021 0.000 1.136 148 H CB 1.510 31.280 29.762 0.014 0.000 1.869 148 H HN 0.252 nan 8.280 nan 0.000 0.556 149 R N 0.771 121.282 120.500 0.019 0.000 2.686 149 R HA 0.517 4.857 4.340 0.000 0.000 0.286 149 R C -1.114 175.127 176.300 -0.098 0.000 0.969 149 R CA -1.082 54.976 56.100 -0.071 0.000 0.898 149 R CB 2.717 32.995 30.300 -0.037 0.000 1.183 149 R HN 0.454 nan 8.270 nan 0.000 0.456 150 V N 1.390 121.194 119.914 -0.184 0.000 2.407 150 V HA 0.847 4.967 4.120 0.000 0.000 0.291 150 V C 0.502 176.518 176.094 -0.130 0.000 1.018 150 V CA -0.416 61.730 62.300 -0.257 0.000 0.842 150 V CB 1.372 32.784 31.823 -0.684 0.000 0.996 150 V HN 1.027 nan 8.190 nan 0.000 0.426 151 G N 3.639 112.404 108.800 -0.059 0.000 2.450 151 G HA2 0.463 4.423 3.960 0.000 0.000 0.273 151 G HA3 0.463 4.423 3.960 0.000 0.000 0.273 151 G C -1.577 173.309 174.900 -0.023 0.000 1.221 151 G CA -0.887 44.192 45.100 -0.035 0.000 0.900 151 G HN 0.521 nan 8.290 nan 0.000 0.483 152 L N 0.538 121.741 121.223 -0.034 0.000 2.379 152 L HA 0.732 5.072 4.340 0.000 0.000 0.269 152 L C 0.362 177.174 176.870 -0.097 0.000 1.084 152 L CA -0.984 53.824 54.840 -0.054 0.000 0.802 152 L CB 1.542 43.567 42.059 -0.056 0.000 1.175 152 L HN 0.668 nan 8.230 nan 0.000 0.448 153 V N -0.750 119.084 119.914 -0.134 0.000 3.007 153 V HA 0.930 5.050 4.120 0.000 0.000 0.311 153 V C -0.681 175.220 176.094 -0.321 0.000 1.120 153 V CA -0.711 61.458 62.300 -0.219 0.000 0.980 153 V CB 1.787 33.527 31.823 -0.138 0.000 1.033 153 V HN 0.812 nan 8.190 nan 0.000 0.429 154 A N 2.226 124.736 122.820 -0.517 0.000 2.330 154 A HA 0.850 5.170 4.320 0.000 0.000 0.327 154 A C 0.053 177.431 177.584 -0.343 0.000 1.155 154 A CA -0.523 51.168 52.037 -0.577 0.000 0.803 154 A CB 1.346 19.709 19.000 -1.060 0.000 1.208 154 A HN 1.132 nan 8.150 nan 0.000 0.477 155 S N 1.898 117.455 115.700 -0.237 0.000 2.422 155 S HA 0.433 4.904 4.470 0.000 0.000 0.308 155 S C -0.111 174.444 174.600 -0.075 0.000 1.097 155 S CA -0.570 57.551 58.200 -0.131 0.000 1.099 155 S CB 0.494 63.615 63.200 -0.133 0.000 0.976 155 S HN 0.789 nan 8.310 nan 0.000 0.471 156 E N 1.951 122.151 120.200 -0.001 0.000 2.299 156 E HA 0.520 4.870 4.350 0.000 0.000 0.260 156 E C -0.814 175.806 176.600 0.033 0.000 0.944 156 E CA -0.865 55.554 56.400 0.032 0.000 0.815 156 E CB 0.935 30.689 29.700 0.090 0.000 1.252 156 E HN 0.178 nan 8.360 nan 0.000 0.418 157 D N 0.268 120.690 120.400 0.037 0.000 2.338 157 D HA 0.141 4.781 4.640 0.000 0.000 0.224 157 D C 0.080 176.415 176.300 0.058 0.000 0.967 157 D CA 0.742 54.764 54.000 0.038 0.000 0.896 157 D CB 0.350 41.167 40.800 0.029 0.000 1.028 157 D HN 0.501 nan 8.370 nan 0.000 0.493 158 A N 0.501 123.356 122.820 0.059 0.000 2.736 158 A HA 0.248 4.568 4.320 0.000 0.000 0.335 158 A C 0.600 178.222 177.584 0.064 0.000 1.446 158 A CA -0.558 51.527 52.037 0.079 0.000 1.028 158 A CB -0.762 18.279 19.000 0.069 0.000 1.154 158 A HN 0.091 nan 8.150 nan 0.000 0.507 159 F N 2.122 122.015 119.950 -0.096 0.000 2.063 159 F HA -0.308 4.219 4.527 0.000 0.000 0.298 159 F C 1.281 176.891 175.800 -0.316 0.000 1.105 159 F CA 2.409 60.263 58.000 -0.244 0.000 1.215 159 F CB -0.161 38.626 39.000 -0.355 0.000 0.972 159 F HN 0.667 nan 8.300 nan 0.000 0.483 160 Y N -0.498 119.893 120.300 0.151 0.000 2.502 160 Y HA 0.245 4.795 4.550 0.000 0.000 0.295 160 Y C 1.833 177.708 175.900 -0.042 0.000 1.193 160 Y CA -0.002 58.117 58.100 0.031 0.000 1.295 160 Y CB -0.551 37.982 38.460 0.122 0.000 1.059 160 Y HN 0.193 nan 8.280 nan 0.000 0.514 161 A N -0.532 122.310 122.820 0.035 0.000 1.859 161 A HA -0.004 4.316 4.320 0.000 0.000 0.212 161 A C 1.322 178.871 177.584 -0.059 0.000 1.238 161 A CA 0.439 52.483 52.037 0.011 0.000 0.613 161 A CB -0.901 18.113 19.000 0.023 0.000 0.904 161 A HN 0.159 nan 8.150 nan 0.000 0.457 162 T N 2.430 116.900 114.554 -0.140 0.000 2.765 162 T HA 0.277 4.627 4.350 0.000 0.000 0.275 162 T C 0.495 175.067 174.700 -0.214 0.000 1.007 162 T CA 0.964 62.935 62.100 -0.215 0.000 1.175 162 T CB -0.375 68.201 68.868 -0.486 0.000 0.993 162 T HN 0.686 nan 8.240 nan 0.000 0.510 163 T N 1.805 116.283 114.554 -0.127 0.000 2.929 163 T HA 0.399 4.749 4.350 0.000 0.000 0.284 163 T C -1.819 172.823 174.700 -0.096 0.000 1.014 163 T CA -2.393 59.650 62.100 -0.095 0.000 1.051 163 T CB 1.544 70.387 68.868 -0.042 0.000 1.028 163 T HN 0.093 nan 8.240 nan 0.000 0.485 164 P HA -0.198 nan 4.420 nan 0.000 0.219 164 P C 1.313 178.601 177.300 -0.020 0.000 1.153 164 P CA 1.360 64.427 63.100 -0.054 0.000 0.865 164 P CB 0.187 31.864 31.700 -0.038 0.000 0.788 165 E N -0.217 119.975 120.200 -0.013 0.000 2.016 165 E HA -0.190 4.160 4.350 0.000 0.000 0.190 165 E C 1.884 178.500 176.600 0.027 0.000 0.985 165 E CA 0.961 57.362 56.400 0.002 0.000 0.802 165 E CB -0.324 29.373 29.700 -0.005 0.000 0.762 165 E HN 0.233 nan 8.360 nan 0.000 0.448 166 E N 0.360 120.579 120.200 0.032 0.000 2.187 166 E HA -0.270 4.080 4.350 0.000 0.000 0.199 166 E C 1.938 178.679 176.600 0.235 0.000 1.004 166 E CA 0.936 57.391 56.400 0.092 0.000 0.813 166 E CB -0.192 29.567 29.700 0.100 0.000 0.736 166 E HN 0.357 nan 8.360 nan 0.000 0.468 167 A N 1.519 124.440 122.820 0.168 0.000 1.858 167 A HA -0.182 4.138 4.320 0.000 0.000 0.216 167 A C 2.071 179.861 177.584 0.344 0.000 1.190 167 A CA 1.308 53.547 52.037 0.336 0.000 0.617 167 A CB -0.364 18.701 19.000 0.108 0.000 0.827 167 A HN 0.082 nan 8.150 nan 0.000 0.443 168 R N -0.457 120.143 120.500 0.167 0.000 2.120 168 R HA -0.088 4.252 4.340 0.000 0.000 0.234 168 R C 2.393 178.737 176.300 0.073 0.000 1.123 168 R CA 1.055 57.218 56.100 0.105 0.000 0.975 168 R CB -0.472 29.853 30.300 0.042 0.000 0.866 168 R HN 0.531 nan 8.270 nan 0.000 0.446 169 A N 0.287 123.142 122.820 0.058 0.000 1.902 169 A HA -0.176 4.144 4.320 0.000 0.000 0.217 169 A C 1.728 179.288 177.584 -0.041 0.000 1.181 169 A CA 1.056 53.058 52.037 -0.059 0.000 0.623 169 A CB -0.744 18.200 19.000 -0.094 0.000 0.818 169 A HN 0.463 nan 8.150 nan 0.000 0.443 170 W N -0.513 120.899 121.300 0.186 0.000 2.436 170 W HA 0.074 4.734 4.660 0.000 0.000 0.284 170 W C 2.708 179.293 176.519 0.110 0.000 1.225 170 W CA 0.906 58.394 57.345 0.237 0.000 1.271 170 W CB -0.005 29.596 29.460 0.235 0.000 1.114 170 W HN 0.392 nan 8.180 nan 0.000 0.559 171 A N 0.850 123.847 122.820 0.294 0.000 1.948 171 A HA -0.248 4.072 4.320 0.000 0.000 0.220 171 A C 1.825 179.442 177.584 0.054 0.000 1.177 171 A CA 1.706 53.832 52.037 0.148 0.000 0.636 171 A CB -0.734 18.328 19.000 0.105 0.000 0.815 171 A HN 0.358 nan 8.150 nan 0.000 0.449 172 R N -2.215 118.247 120.500 -0.064 0.000 2.328 172 R HA -0.071 4.269 4.340 0.000 0.000 0.207 172 R C 0.436 176.540 176.300 -0.327 0.000 1.056 172 R CA 0.990 56.945 56.100 -0.242 0.000 1.016 172 R CB -0.220 29.834 30.300 -0.409 0.000 0.872 172 R HN 0.678 nan 8.270 nan 0.000 0.471 173 Y N -1.004 119.344 120.300 0.079 0.000 2.531 173 Y HA 0.295 4.845 4.550 0.000 0.000 0.249 173 Y C 1.371 177.333 175.900 0.104 0.000 1.168 173 Y CA -0.035 58.123 58.100 0.095 0.000 1.226 173 Y CB 1.160 39.715 38.460 0.159 0.000 1.177 173 Y HN 0.180 nan 8.280 nan 0.000 0.527 174 G N 0.077 108.984 108.800 0.179 0.000 2.131 174 G HA2 -0.232 3.728 3.960 0.000 0.000 0.223 174 G HA3 -0.232 3.728 3.960 0.000 0.000 0.223 174 G C -0.318 174.626 174.900 0.073 0.000 0.990 174 G CA -0.008 45.157 45.100 0.107 0.000 0.671 174 G HN 0.062 nan 8.290 nan 0.000 0.521 175 V N 1.805 121.776 119.914 0.095 0.000 2.470 175 V HA 0.300 4.420 4.120 0.000 0.000 0.276 175 V C 1.874 177.932 176.094 -0.060 0.000 1.040 175 V CA 0.158 62.427 62.300 -0.053 0.000 1.008 175 V CB 1.252 32.973 31.823 -0.170 0.000 0.990 175 V HN 0.319 nan 8.190 nan 0.000 0.477 176 L N 4.130 125.302 121.223 -0.084 0.000 2.209 176 L HA 0.367 4.707 4.340 0.000 0.000 0.207 176 L C 0.937 177.780 176.870 -0.046 0.000 1.094 176 L CA 1.104 55.917 54.840 -0.045 0.000 0.790 176 L CB -0.040 41.997 42.059 -0.037 0.000 0.932 176 L HN 0.790 nan 8.230 nan 0.000 0.447 177 A N -1.340 121.404 122.820 -0.126 0.000 2.601 177 A HA 0.620 4.941 4.320 0.000 0.000 0.291 177 A C -1.885 175.570 177.584 -0.215 0.000 1.075 177 A CA -0.522 51.476 52.037 -0.065 0.000 0.671 177 A CB 0.683 19.677 19.000 -0.009 0.000 1.277 177 A HN -0.074 nan 8.150 nan 0.000 0.417 178 F N 1.031 120.928 119.950 -0.088 0.000 2.427 178 F HA 0.575 5.102 4.527 0.000 0.000 0.346 178 F C 0.683 176.429 175.800 -0.090 0.000 1.120 178 F CA 0.083 58.010 58.000 -0.121 0.000 1.033 178 F CB 2.007 40.917 39.000 -0.149 0.000 1.126 178 F HN 0.824 nan 8.300 nan 0.000 0.462 179 E N 1.356 121.586 120.200 0.050 0.000 2.458 179 E HA 0.671 5.021 4.350 0.000 0.000 0.250 179 E C -0.800 175.813 176.600 0.022 0.000 0.883 179 E CA -0.820 55.598 56.400 0.031 0.000 0.868 179 E CB 1.498 31.183 29.700 -0.025 0.000 1.593 179 E HN 0.499 nan 8.360 nan 0.000 0.410 180 M N -0.317 119.282 119.600 -0.001 0.000 2.848 180 M HA 0.332 4.812 4.480 0.000 0.000 0.420 180 M C -0.640 175.633 176.300 -0.046 0.000 1.304 180 M CA 0.209 55.504 55.300 -0.008 0.000 0.844 180 M CB 0.746 33.362 32.600 0.027 0.000 1.451 180 M HN 0.548 nan 8.290 nan 0.000 0.511 181 E N -0.316 119.830 120.200 -0.089 0.000 2.701 181 E HA 0.313 4.663 4.350 0.000 0.000 0.201 181 E C 1.738 178.213 176.600 -0.209 0.000 0.961 181 E CA 0.661 56.993 56.400 -0.113 0.000 1.659 181 E CB -0.126 29.523 29.700 -0.086 0.000 1.970 181 E HN 0.265 nan 8.360 nan 0.000 1.021 182 A N 1.684 124.316 122.820 -0.314 0.000 1.906 182 A HA -0.379 3.941 4.320 0.000 0.000 0.222 182 A C 2.309 179.433 177.584 -0.766 0.000 1.282 182 A CA 3.425 55.060 52.037 -0.670 0.000 0.675 182 A CB -1.480 17.111 19.000 -0.680 0.000 0.838 182 A HN 0.376 nan 8.150 nan 0.000 0.469 183 S N 0.274 115.727 115.700 -0.412 0.000 2.380 183 S HA -0.187 4.283 4.470 0.000 0.000 0.229 183 S C 2.136 176.680 174.600 -0.092 0.000 1.050 183 S CA 2.507 60.594 58.200 -0.189 0.000 1.100 183 S CB -1.188 61.963 63.200 -0.080 0.000 0.984 183 S HN 1.447 nan 8.310 nan 0.000 0.434 184 A N 1.723 124.495 122.820 -0.081 0.000 1.933 184 A HA 0.080 4.400 4.320 0.000 0.000 0.218 184 A C 2.300 179.856 177.584 -0.046 0.000 1.175 184 A CA 1.632 53.653 52.037 -0.027 0.000 0.628 184 A CB -0.933 18.078 19.000 0.017 0.000 0.814 184 A HN 0.639 nan 8.150 nan 0.000 0.444 185 L N -0.766 120.398 121.223 -0.099 0.000 2.042 185 L HA -0.110 4.230 4.340 0.000 0.000 0.210 185 L C 2.246 179.204 176.870 0.146 0.000 1.076 185 L CA 1.929 56.753 54.840 -0.027 0.000 0.749 185 L CB -0.792 41.212 42.059 -0.091 0.000 0.893 185 L HN 0.476 nan 8.230 nan 0.000 0.432 186 F N -1.554 118.402 119.950 0.009 0.000 2.146 186 F HA -0.213 4.314 4.527 0.000 0.000 0.298 186 F C 2.352 178.178 175.800 0.044 0.000 1.096 186 F CA 0.571 58.586 58.000 0.025 0.000 1.275 186 F CB -0.309 38.708 39.000 0.029 0.000 1.008 186 F HN 0.231 nan 8.300 nan 0.000 0.480 187 L N 0.876 122.232 121.223 0.222 0.000 2.017 187 L HA -0.204 4.136 4.340 0.000 0.000 0.208 187 L C 2.090 178.926 176.870 -0.056 0.000 1.073 187 L CA 1.702 56.591 54.840 0.082 0.000 0.745 187 L CB -0.800 41.212 42.059 -0.078 0.000 0.894 187 L HN 0.073 nan 8.230 nan 0.000 0.432 188 L N -0.662 120.491 121.223 -0.117 0.000 2.083 188 L HA -0.142 4.198 4.340 0.000 0.000 0.209 188 L C 2.591 179.431 176.870 -0.051 0.000 1.083 188 L CA 1.192 55.934 54.840 -0.164 0.000 0.752 188 L CB -1.595 40.370 42.059 -0.157 0.000 0.899 188 L HN 0.497 nan 8.230 nan 0.000 0.433 189 G N -0.032 108.786 108.800 0.030 0.000 2.513 189 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 189 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 189 G C 1.766 176.682 174.900 0.026 0.000 1.160 189 G CA 0.602 45.732 45.100 0.051 0.000 0.767 189 G HN 0.173 nan 8.290 nan 0.000 0.571 190 R N -0.208 120.315 120.500 0.038 0.000 2.073 190 R HA 0.168 4.508 4.340 0.000 0.000 0.229 190 R C 2.792 179.093 176.300 0.001 0.000 1.120 190 R CA 0.925 57.045 56.100 0.034 0.000 0.967 190 R CB -0.821 29.534 30.300 0.092 0.000 0.862 190 R HN 0.448 nan 8.270 nan 0.000 0.436 191 M N 0.533 120.110 119.600 -0.038 0.000 2.086 191 M HA -0.127 4.353 4.480 0.000 0.000 0.261 191 M C 1.410 177.682 176.300 -0.046 0.000 1.067 191 M CA 1.606 56.867 55.300 -0.065 0.000 1.116 191 M CB -0.144 32.369 32.600 -0.146 0.000 1.348 191 M HN -0.116 nan 8.290 nan 0.000 0.407 192 R N 0.449 120.922 120.500 -0.045 0.000 2.356 192 R HA 0.229 4.569 4.340 0.000 0.000 0.234 192 R C 0.574 176.868 176.300 -0.010 0.000 0.929 192 R CA 0.315 56.399 56.100 -0.026 0.000 1.084 192 R CB -0.938 29.345 30.300 -0.028 0.000 1.105 192 R HN 0.557 nan 8.270 nan 0.000 0.515 193 G N 1.627 110.423 108.800 -0.005 0.000 2.372 193 G HA2 -0.254 3.706 3.960 0.000 0.000 0.297 193 G HA3 -0.254 3.706 3.960 0.000 0.000 0.297 193 G C 0.125 175.029 174.900 0.006 0.000 1.005 193 G CA 0.643 45.744 45.100 0.002 0.000 1.173 193 G HN 0.303 nan 8.290 nan 0.000 0.511 194 V N -3.500 116.420 119.914 0.011 0.000 3.141 194 V HA 0.873 4.993 4.120 0.000 0.000 0.312 194 V C 0.154 176.262 176.094 0.024 0.000 1.157 194 V CA -2.095 60.216 62.300 0.017 0.000 1.041 194 V CB 1.773 33.609 31.823 0.021 0.000 1.071 194 V HN 0.376 nan 8.190 nan 0.000 0.441 195 R N 1.545 122.062 120.500 0.028 0.000 2.229 195 R HA 0.678 5.018 4.340 0.000 0.000 0.328 195 R C -0.170 176.160 176.300 0.050 0.000 1.009 195 R CA 0.022 56.140 56.100 0.030 0.000 0.864 195 R CB 1.437 31.753 30.300 0.028 0.000 1.085 195 R HN 1.056 nan 8.270 nan 0.000 0.453 196 T N -0.941 113.647 114.554 0.058 0.000 2.916 196 T HA 0.862 5.212 4.350 0.000 0.000 0.292 196 T C 0.116 174.886 174.700 0.117 0.000 1.055 196 T CA -0.905 61.271 62.100 0.126 0.000 1.009 196 T CB 2.436 71.444 68.868 0.233 0.000 1.118 196 T HN 0.622 nan 8.240 nan 0.000 0.497 197 G N -0.682 108.263 108.800 0.242 0.000 2.649 197 G HA2 0.799 4.759 3.960 0.000 0.000 0.290 197 G HA3 0.799 4.759 3.960 0.000 0.000 0.290 197 G C -1.823 173.316 174.900 0.399 0.000 1.426 197 G CA -0.574 44.687 45.100 0.267 0.000 0.794 197 G HN 1.307 nan 8.290 nan 0.000 0.483 198 A N -0.229 122.815 122.820 0.373 0.000 2.488 198 A HA 0.724 5.044 4.320 0.000 0.000 0.295 198 A C -1.478 176.202 177.584 0.160 0.000 1.045 198 A CA -0.407 51.779 52.037 0.249 0.000 0.703 198 A CB 1.353 20.492 19.000 0.231 0.000 1.271 198 A HN 1.473 nan 8.150 nan 0.000 0.400 199 I N 3.749 124.370 120.570 0.085 0.000 2.439 199 I HA 0.515 4.685 4.170 0.000 0.000 0.285 199 I C -1.544 174.593 176.117 0.032 0.000 1.021 199 I CA -0.870 60.460 61.300 0.049 0.000 1.091 199 I CB 0.802 38.818 38.000 0.026 0.000 1.242 199 I HN 0.494 nan 8.210 nan 0.000 0.439 200 L N 6.669 127.908 121.223 0.027 0.000 2.344 200 L HA 0.697 5.037 4.340 0.000 0.000 0.272 200 L C 0.200 177.079 176.870 0.015 0.000 1.035 200 L CA -0.697 54.153 54.840 0.016 0.000 0.807 200 L CB 1.480 43.544 42.059 0.009 0.000 1.237 200 L HN 0.690 nan 8.230 nan 0.000 0.442 201 A N 2.190 125.017 122.820 0.011 0.000 2.293 201 A HA 0.563 4.883 4.320 0.000 0.000 0.312 201 A C -0.355 177.233 177.584 0.006 0.000 1.309 201 A CA -0.529 51.512 52.037 0.006 0.000 0.839 201 A CB 0.658 19.657 19.000 -0.001 0.000 1.155 201 A HN 0.396 nan 8.150 nan 0.000 0.501 202 V N 3.258 123.178 119.914 0.010 0.000 2.584 202 V HA 0.008 4.128 4.120 0.000 0.000 0.303 202 V C 1.585 177.685 176.094 0.009 0.000 1.035 202 V CA 1.435 63.743 62.300 0.013 0.000 1.172 202 V CB 0.562 32.394 31.823 0.015 0.000 0.896 202 V HN 1.124 nan 8.190 nan 0.000 0.486 203 S N 3.203 118.912 115.700 0.015 0.000 2.497 203 S HA 0.114 4.584 4.470 0.000 0.000 0.221 203 S C 0.606 175.214 174.600 0.014 0.000 1.037 203 S CA 0.258 58.465 58.200 0.012 0.000 0.920 203 S CB 0.082 63.294 63.200 0.020 0.000 0.800 203 S HN 0.922 nan 8.310 nan 0.000 0.505 204 N N 0.380 119.089 118.700 0.016 0.000 3.689 204 N HA 0.322 5.062 4.740 0.000 0.000 0.340 204 N C -1.551 173.963 175.510 0.008 0.000 1.466 204 N CA -0.895 52.161 53.050 0.010 0.000 0.673 204 N CB 0.764 39.257 38.487 0.011 0.000 3.077 204 N HN 0.030 nan 8.380 nan 0.000 0.535 205 R N 0.497 120.995 120.500 -0.004 0.000 2.549 205 R HA 0.410 4.750 4.340 0.000 0.000 0.291 205 R C -0.493 175.784 176.300 -0.039 0.000 1.164 205 R CA -0.606 55.490 56.100 -0.006 0.000 0.973 205 R CB 1.754 32.055 30.300 0.001 0.000 1.210 205 R HN 0.488 nan 8.270 nan 0.000 0.422 206 I N 1.846 122.374 120.570 -0.071 0.000 3.153 206 I HA -0.289 3.881 4.170 0.000 0.000 0.330 206 I C 1.398 177.445 176.117 -0.117 0.000 1.198 206 I CA 2.009 63.213 61.300 -0.159 0.000 1.475 206 I CB 0.077 37.933 38.000 -0.239 0.000 1.295 206 I HN 1.096 nan 8.210 nan 0.000 0.540 207 G N 3.889 112.609 108.800 -0.133 0.000 2.176 207 G HA2 -0.191 3.769 3.960 0.000 0.000 0.232 207 G HA3 -0.191 3.769 3.960 0.000 0.000 0.232 207 G C -0.016 174.866 174.900 -0.031 0.000 0.986 207 G CA -0.305 44.752 45.100 -0.071 0.000 0.643 207 G HN 0.644 nan 8.290 nan 0.000 0.522 208 D N 0.695 121.074 120.400 -0.034 0.000 2.308 208 D HA 0.460 5.100 4.640 0.000 0.000 0.251 208 D C -0.432 175.896 176.300 0.048 0.000 1.127 208 D CA -1.079 52.924 54.000 0.005 0.000 0.876 208 D CB 1.608 42.411 40.800 0.004 0.000 1.176 208 D HN 0.118 nan 8.370 nan 0.000 0.446 209 P HA 0.023 nan 4.420 nan 0.000 0.215 209 P C 0.388 177.746 177.300 0.096 0.000 1.157 209 P CA 0.920 64.073 63.100 0.088 0.000 0.856 209 P CB 0.903 32.635 31.700 0.054 0.000 0.786 210 E N -1.702 118.536 120.200 0.064 0.000 3.880 210 E HA 0.455 4.805 4.350 0.000 0.000 0.303 210 E C 0.454 177.082 176.600 0.046 0.000 0.829 210 E CA -0.496 55.936 56.400 0.053 0.000 1.350 210 E CB 0.178 29.897 29.700 0.031 0.000 2.520 210 E HN -0.109 nan 8.360 nan 0.000 0.506 211 L N -1.173 120.065 121.223 0.026 0.000 2.572 211 L HA 0.712 5.052 4.340 0.000 0.000 0.236 211 L C -0.746 176.129 176.870 0.008 0.000 1.190 211 L CA -0.869 53.981 54.840 0.017 0.000 1.206 211 L CB 0.970 43.033 42.059 0.008 0.000 1.619 211 L HN 0.415 nan 8.230 nan 0.000 0.446 212 A N -0.999 121.821 122.820 0.000 0.000 2.548 212 A HA 0.821 5.141 4.320 0.000 0.000 0.262 212 A C -2.639 174.939 177.584 -0.009 0.000 1.271 212 A CA -1.308 50.727 52.037 -0.003 0.000 0.839 212 A CB -0.084 18.915 19.000 -0.002 0.000 1.381 212 A HN 0.401 nan 8.150 nan 0.000 0.468 213 P HA 0.132 nan 4.420 nan 0.000 0.255 213 P C -2.017 175.270 177.300 -0.022 0.000 1.173 213 P CA -0.354 62.738 63.100 -0.013 0.000 0.780 213 P CB 0.130 31.824 31.700 -0.011 0.000 0.758 214 P HA -0.268 nan 4.420 nan 0.000 0.218 214 P C 1.438 178.712 177.300 -0.044 0.000 1.152 214 P CA 1.288 64.365 63.100 -0.038 0.000 0.857 214 P CB 0.213 31.893 31.700 -0.034 0.000 0.787 215 E N -0.101 120.079 120.200 -0.033 0.000 2.012 215 E HA -0.157 4.193 4.350 0.000 0.000 0.197 215 E C 1.834 178.414 176.600 -0.034 0.000 1.007 215 E CA 1.658 58.039 56.400 -0.031 0.000 0.816 215 E CB -1.300 28.389 29.700 -0.019 0.000 0.762 215 E HN -0.049 nan 8.360 nan 0.000 0.451 216 V N 1.145 121.043 119.914 -0.028 0.000 2.214 216 V HA -0.282 3.838 4.120 0.000 0.000 0.247 216 V C 2.630 178.701 176.094 -0.038 0.000 1.051 216 V CA 2.101 64.385 62.300 -0.027 0.000 1.003 216 V CB -1.110 30.702 31.823 -0.018 0.000 0.635 216 V HN 0.409 nan 8.190 nan 0.000 0.447 217 L N 0.203 121.402 121.223 -0.040 0.000 2.064 217 L HA -0.279 4.061 4.340 0.000 0.000 0.216 217 L C 2.457 179.283 176.870 -0.073 0.000 1.077 217 L CA 2.641 57.452 54.840 -0.048 0.000 0.766 217 L CB -0.870 41.161 42.059 -0.046 0.000 0.890 217 L HN 0.497 nan 8.230 nan 0.000 0.435 218 Q N -0.358 119.387 119.800 -0.092 0.000 2.119 218 Q HA -0.237 4.103 4.340 0.000 0.000 0.201 218 Q C 2.134 178.079 176.000 -0.092 0.000 0.972 218 Q CA 1.944 57.664 55.803 -0.138 0.000 0.847 218 Q CB -0.287 28.358 28.738 -0.155 0.000 0.903 218 Q HN 0.666 nan 8.270 nan 0.000 0.433 219 E N -0.658 119.507 120.200 -0.058 0.000 2.072 219 E HA -0.073 4.277 4.350 0.000 0.000 0.191 219 E C 1.848 178.410 176.600 -0.064 0.000 0.985 219 E CA 1.789 58.164 56.400 -0.042 0.000 0.801 219 E CB -1.044 28.629 29.700 -0.046 0.000 0.750 219 E HN 0.412 nan 8.360 nan 0.000 0.452 220 G N 0.487 109.247 108.800 -0.066 0.000 2.446 220 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 220 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 220 G C 1.783 176.658 174.900 -0.041 0.000 1.168 220 G CA 1.300 46.359 45.100 -0.069 0.000 0.771 220 G HN 0.263 nan 8.290 nan 0.000 0.551 221 V N 0.760 120.660 119.914 -0.024 0.000 2.282 221 V HA -0.237 3.883 4.120 0.000 0.000 0.249 221 V C 2.816 178.982 176.094 0.121 0.000 1.057 221 V CA 2.350 64.659 62.300 0.015 0.000 1.032 221 V CB -0.529 31.263 31.823 -0.051 0.000 0.645 221 V HN 0.421 nan 8.190 nan 0.000 0.447 222 R N -0.058 120.552 120.500 0.183 0.000 2.082 222 R HA -0.206 4.134 4.340 0.000 0.000 0.234 222 R C 2.596 179.037 176.300 0.236 0.000 1.136 222 R CA 2.047 58.387 56.100 0.401 0.000 0.935 222 R CB -0.268 30.251 30.300 0.365 0.000 0.842 222 R HN 0.458 nan 8.270 nan 0.000 0.430 223 R N 0.215 120.722 120.500 0.012 0.000 2.096 223 R HA -0.222 4.118 4.340 0.000 0.000 0.240 223 R C 2.463 178.803 176.300 0.067 0.000 1.139 223 R CA 2.150 58.175 56.100 -0.126 0.000 0.952 223 R CB -0.601 29.293 30.300 -0.677 0.000 0.854 223 R HN 0.395 nan 8.270 nan 0.000 0.436 224 M N 0.908 120.523 119.600 0.026 0.000 2.255 224 M HA -0.232 4.248 4.480 0.000 0.000 0.260 224 M C 2.089 178.384 176.300 -0.008 0.000 1.069 224 M CA 2.055 57.372 55.300 0.028 0.000 1.089 224 M CB -0.260 32.351 32.600 0.019 0.000 1.269 224 M HN 0.017 nan 8.290 nan 0.000 0.434 225 V N 0.539 120.423 119.914 -0.052 0.000 2.527 225 V HA -0.303 3.817 4.120 0.000 0.000 0.255 225 V C 2.291 178.165 176.094 -0.368 0.000 1.081 225 V CA 2.397 64.530 62.300 -0.278 0.000 1.092 225 V CB -1.181 30.346 31.823 -0.493 0.000 0.673 225 V HN 0.625 nan 8.190 nan 0.000 0.470 226 E N -0.033 120.112 120.200 -0.092 0.000 2.033 226 E HA -0.135 4.215 4.350 0.000 0.000 0.189 226 E C 2.236 178.855 176.600 0.031 0.000 0.979 226 E CA 1.218 57.653 56.400 0.058 0.000 0.802 226 E CB 0.058 29.959 29.700 0.336 0.000 0.763 226 E HN 0.433 nan 8.360 nan 0.000 0.449 227 V N 1.412 121.376 119.914 0.084 0.000 2.469 227 V HA -0.290 3.830 4.120 0.000 0.000 0.251 227 V C 2.329 178.412 176.094 -0.018 0.000 1.064 227 V CA 1.879 64.207 62.300 0.046 0.000 1.066 227 V CB -0.718 31.140 31.823 0.059 0.000 0.667 227 V HN 0.379 nan 8.190 nan 0.000 0.461 228 A N -0.553 122.232 122.820 -0.059 0.000 1.874 228 A HA -0.022 4.298 4.320 0.000 0.000 0.214 228 A C 2.208 179.711 177.584 -0.135 0.000 1.189 228 A CA 1.257 53.244 52.037 -0.083 0.000 0.615 228 A CB -0.434 18.510 19.000 -0.093 0.000 0.830 228 A HN 0.444 nan 8.150 nan 0.000 0.443 229 L N -0.449 120.617 121.223 -0.261 0.000 2.017 229 L HA -0.190 4.150 4.340 0.000 0.000 0.208 229 L C 2.761 179.488 176.870 -0.239 0.000 1.073 229 L CA 1.289 55.873 54.840 -0.426 0.000 0.745 229 L CB -0.519 40.998 42.059 -0.902 0.000 0.894 229 L HN 0.388 nan 8.230 nan 0.000 0.432 230 E N 0.198 120.346 120.200 -0.087 0.000 2.000 230 E HA -0.265 4.085 4.350 0.000 0.000 0.199 230 E C 2.166 178.798 176.600 0.054 0.000 1.011 230 E CA 1.391 57.849 56.400 0.096 0.000 0.836 230 E CB -0.670 29.083 29.700 0.088 0.000 0.778 230 E HN 0.418 nan 8.360 nan 0.000 0.462 231 A N 1.549 124.378 122.820 0.014 0.000 1.887 231 A HA -0.327 3.993 4.320 0.000 0.000 0.225 231 A C 2.576 180.173 177.584 0.022 0.000 1.464 231 A CA 3.835 55.878 52.037 0.011 0.000 0.717 231 A CB -1.683 17.315 19.000 -0.003 0.000 0.848 231 A HN 0.325 nan 8.150 nan 0.000 0.477 232 V N -2.367 117.554 119.914 0.012 0.000 2.428 232 V HA -0.275 3.845 4.120 0.000 0.000 0.255 232 V C 2.214 178.336 176.094 0.047 0.000 1.080 232 V CA 2.572 64.886 62.300 0.024 0.000 1.083 232 V CB -0.971 30.858 31.823 0.011 0.000 0.665 232 V HN 0.361 nan 8.190 nan 0.000 0.461 233 L N 0.629 121.895 121.223 0.072 0.000 2.083 233 L HA -0.083 4.257 4.340 0.000 0.000 0.209 233 L C 2.696 179.602 176.870 0.060 0.000 1.083 233 L CA 2.181 57.078 54.840 0.095 0.000 0.752 233 L CB -0.915 41.236 42.059 0.154 0.000 0.899 233 L HN 0.498 nan 8.230 nan 0.000 0.433 234 E N -1.205 119.023 120.200 0.046 0.000 2.006 234 E HA -0.111 4.239 4.350 0.000 0.000 0.192 234 E C 1.059 177.674 176.600 0.025 0.000 0.993 234 E CA 0.691 57.108 56.400 0.029 0.000 0.808 234 E CB -0.298 29.414 29.700 0.019 0.000 0.764 234 E HN 0.162 nan 8.360 nan 0.000 0.449 235 V N 0.000 119.929 119.914 0.025 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.314 62.300 0.024 0.000 1.235 235 V CB 0.000 31.839 31.823 0.027 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556