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 2x9s_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEEA 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.847 175.900 -0.089 0.000 1.272 3 Y CA 0.000 58.054 58.100 -0.077 0.000 1.940 3 Y CB 0.000 38.417 38.460 -0.072 0.000 1.050 4 R N 0.932 121.500 120.500 0.112 0.000 2.541 4 R HA 0.838 5.178 4.340 0.000 0.000 0.254 4 R C -1.297 174.992 176.300 -0.018 0.000 1.130 4 R CA -0.918 55.187 56.100 0.008 0.000 1.152 4 R CB 1.412 31.712 30.300 -0.001 0.000 1.222 4 R HN 0.790 nan 8.270 nan 0.000 0.579 5 L N -0.025 121.166 121.223 -0.054 0.000 3.976 5 L HA 0.175 4.515 4.340 0.000 0.000 0.253 5 L C -1.510 175.316 176.870 -0.074 0.000 1.011 5 L CA -0.557 54.250 54.840 -0.055 0.000 1.069 5 L CB 1.128 43.135 42.059 -0.087 0.000 1.791 5 L HN 0.460 nan 8.230 nan 0.000 0.481 6 K N 3.086 123.472 120.400 -0.024 0.000 2.295 6 K HA 0.766 5.086 4.320 0.000 0.000 0.270 6 K C -0.379 176.194 176.600 -0.046 0.000 1.011 6 K CA 0.428 56.678 56.287 -0.061 0.000 0.953 6 K CB 1.306 33.841 32.500 0.059 0.000 0.956 6 K HN 0.639 nan 8.250 nan 0.000 0.477 7 A N 2.234 124.901 122.820 -0.255 0.000 2.549 7 A HA 0.649 4.969 4.320 0.000 0.000 0.297 7 A C -1.805 175.486 177.584 -0.488 0.000 1.061 7 A CA -0.717 51.223 52.037 -0.161 0.000 0.690 7 A CB 0.759 19.668 19.000 -0.152 0.000 1.287 7 A HN 0.554 nan 8.150 nan 0.000 0.402 8 Y N -0.774 119.325 120.300 -0.335 0.000 2.602 8 Y HA 0.522 5.072 4.550 0.000 0.000 0.342 8 Y C -0.443 175.226 175.900 -0.385 0.000 1.029 8 Y CA -0.990 56.808 58.100 -0.504 0.000 1.080 8 Y CB 1.326 39.265 38.460 -0.868 0.000 1.284 8 Y HN 0.637 nan 8.280 nan 0.000 0.485 9 Y N 1.492 121.705 120.300 -0.145 0.000 2.316 9 Y HA 0.345 4.895 4.550 0.000 0.000 0.331 9 Y C 0.526 176.478 175.900 0.087 0.000 1.083 9 Y CA -0.783 57.303 58.100 -0.022 0.000 1.206 9 Y CB 1.002 39.478 38.460 0.027 0.000 1.195 9 Y HN 0.295 nan 8.280 nan 0.000 0.497 10 R N 2.639 123.331 120.500 0.319 0.000 2.265 10 R HA 0.106 4.446 4.340 0.000 0.000 0.319 10 R C -0.135 176.274 176.300 0.181 0.000 1.006 10 R CA -0.452 55.853 56.100 0.343 0.000 0.880 10 R CB 1.109 31.612 30.300 0.338 0.000 1.077 10 R HN 0.768 nan 8.270 nan 0.000 0.454 11 E N 1.778 122.079 120.200 0.169 0.000 2.481 11 E HA 0.132 4.482 4.350 0.000 0.000 0.195 11 E C 0.553 177.192 176.600 0.066 0.000 1.047 11 E CA 0.584 57.039 56.400 0.092 0.000 0.867 11 E CB 0.447 30.203 29.700 0.093 0.000 0.858 11 E HN 0.908 nan 8.360 nan 0.000 0.513 12 G N 1.043 109.892 108.800 0.082 0.000 2.734 12 G HA2 -0.233 3.727 3.960 0.000 0.000 0.277 12 G HA3 -0.233 3.727 3.960 0.000 0.000 0.277 12 G C -0.748 174.176 174.900 0.040 0.000 1.099 12 G CA -0.299 44.835 45.100 0.057 0.000 1.218 12 G HN 0.170 nan 8.290 nan 0.000 0.554 13 E N 0.483 120.707 120.200 0.040 0.000 2.294 13 E HA 0.431 4.781 4.350 0.000 0.000 0.272 13 E C 0.160 176.759 176.600 -0.000 0.000 0.896 13 E CA -1.000 55.411 56.400 0.018 0.000 0.802 13 E CB 1.245 30.957 29.700 0.020 0.000 1.267 13 E HN 0.398 nan 8.360 nan 0.000 0.406 14 K N 1.830 122.225 120.400 -0.008 0.000 3.619 14 K HA -0.173 4.147 4.320 0.000 0.000 0.275 14 K C -2.309 174.278 176.600 -0.023 0.000 0.993 14 K CA -0.262 56.013 56.287 -0.019 0.000 0.787 14 K CB -0.922 31.561 32.500 -0.028 0.000 1.431 14 K HN 0.343 nan 8.250 nan 0.000 0.451 15 P HA -0.328 nan 4.420 nan 0.000 0.207 15 P C 1.379 178.664 177.300 -0.026 0.000 1.115 15 P CA 2.300 65.391 63.100 -0.015 0.000 0.956 15 P CB -0.041 31.644 31.700 -0.026 0.000 0.774 16 S N -1.199 114.482 115.700 -0.032 0.000 2.461 16 S HA -0.173 4.297 4.470 0.000 0.000 0.246 16 S C 1.861 176.438 174.600 -0.040 0.000 1.007 16 S CA 1.350 59.528 58.200 -0.036 0.000 0.976 16 S CB -1.250 61.929 63.200 -0.035 0.000 0.763 16 S HN 0.238 nan 8.310 nan 0.000 0.508 17 A N 1.727 124.522 122.820 -0.042 0.000 1.901 17 A HA 0.425 4.745 4.320 0.000 0.000 0.210 17 A C 2.090 179.632 177.584 -0.071 0.000 1.208 17 A CA 0.407 52.414 52.037 -0.051 0.000 0.644 17 A CB -0.634 18.337 19.000 -0.048 0.000 0.863 17 A HN 0.444 nan 8.150 nan 0.000 0.454 18 L N 0.340 121.513 121.223 -0.082 0.000 2.349 18 L HA -0.201 4.139 4.340 0.000 0.000 0.220 18 L C 2.638 179.446 176.870 -0.103 0.000 1.130 18 L CA 1.600 56.361 54.840 -0.132 0.000 0.791 18 L CB -0.360 41.613 42.059 -0.143 0.000 0.918 18 L HN 0.582 nan 8.230 nan 0.000 0.444 19 R N 0.339 120.801 120.500 -0.062 0.000 2.246 19 R HA -0.035 4.305 4.340 0.000 0.000 0.199 19 R C 2.190 178.457 176.300 -0.055 0.000 0.984 19 R CA 0.458 56.528 56.100 -0.050 0.000 1.015 19 R CB -0.228 30.049 30.300 -0.038 0.000 0.930 19 R HN 0.391 nan 8.270 nan 0.000 0.475 20 R N 0.616 121.081 120.500 -0.057 0.000 2.090 20 R HA 0.252 4.592 4.340 0.000 0.000 0.219 20 R C 2.050 178.317 176.300 -0.055 0.000 1.100 20 R CA 0.827 56.897 56.100 -0.051 0.000 0.991 20 R CB -0.401 29.872 30.300 -0.045 0.000 0.893 20 R HN 0.127 nan 8.270 nan 0.000 0.443 21 A N 0.606 123.384 122.820 -0.069 0.000 2.186 21 A HA 0.100 4.420 4.320 0.000 0.000 0.219 21 A C 1.799 179.341 177.584 -0.069 0.000 1.159 21 A CA 1.520 53.512 52.037 -0.075 0.000 0.680 21 A CB -0.566 18.371 19.000 -0.106 0.000 0.787 21 A HN 0.762 nan 8.150 nan 0.000 0.467 22 G N -1.558 107.205 108.800 -0.062 0.000 2.380 22 G HA2 -0.172 3.788 3.960 0.000 0.000 0.197 22 G HA3 -0.172 3.788 3.960 0.000 0.000 0.197 22 G C 0.188 175.071 174.900 -0.029 0.000 1.001 22 G CA -0.037 45.038 45.100 -0.042 0.000 0.668 22 G HN 0.569 nan 8.290 nan 0.000 0.483 23 K N 0.900 121.269 120.400 -0.051 0.000 2.298 23 K HA 0.610 4.930 4.320 0.000 0.000 0.280 23 K C -0.186 176.432 176.600 0.031 0.000 1.032 23 K CA -0.327 55.965 56.287 0.008 0.000 0.958 23 K CB 1.989 34.410 32.500 -0.131 0.000 0.978 23 K HN 0.225 nan 8.250 nan 0.000 0.472 24 L N 5.106 126.382 121.223 0.089 0.000 2.264 24 L HA 0.336 4.676 4.340 0.000 0.000 0.289 24 L C -2.380 174.558 176.870 0.115 0.000 1.044 24 L CA -2.226 52.624 54.840 0.016 0.000 0.807 24 L CB 1.420 43.390 42.059 -0.148 0.000 1.192 24 L HN 0.385 nan 8.230 nan 0.000 0.425 25 P HA 0.370 nan 4.420 nan 0.000 0.271 25 P C -0.488 176.893 177.300 0.135 0.000 1.244 25 P CA -0.188 63.031 63.100 0.198 0.000 0.793 25 P CB 0.871 32.700 31.700 0.215 0.000 0.984 26 G N -1.740 107.150 108.800 0.150 0.000 2.321 26 G HA2 0.445 4.405 3.960 0.000 0.000 0.296 26 G HA3 0.445 4.405 3.960 0.000 0.000 0.296 26 G C -2.097 172.829 174.900 0.042 0.000 1.287 26 G CA -0.249 44.688 45.100 -0.271 0.000 0.846 26 G HN 0.601 nan 8.290 nan 0.000 0.508 27 V N 0.359 120.236 119.914 -0.061 0.000 2.924 27 V HA 0.742 4.862 4.120 0.000 0.000 0.300 27 V C -0.942 175.273 176.094 0.201 0.000 1.227 27 V CA -0.553 61.854 62.300 0.178 0.000 0.954 27 V CB 1.834 33.827 31.823 0.285 0.000 1.055 27 V HN 1.320 nan 8.190 nan 0.000 0.429 28 M N 7.315 127.086 119.600 0.285 0.000 2.227 28 M HA 0.849 5.329 4.480 0.000 0.000 0.335 28 M C -1.182 175.261 176.300 0.239 0.000 1.053 28 M CA -0.400 55.047 55.300 0.245 0.000 0.973 28 M CB 1.589 34.365 32.600 0.293 0.000 1.623 28 M HN 0.766 nan 8.290 nan 0.000 0.434 29 Y N 0.599 121.032 120.300 0.221 0.000 2.677 29 Y HA 0.880 5.430 4.550 0.000 0.000 0.334 29 Y C -1.205 174.867 175.900 0.286 0.000 1.154 29 Y CA -1.018 57.193 58.100 0.185 0.000 1.070 29 Y CB 1.205 39.727 38.460 0.104 0.000 1.294 29 Y HN 0.935 nan 8.280 nan 0.000 0.475 30 N N -0.285 118.705 118.700 0.482 0.000 3.496 30 N HA 0.129 4.869 4.740 0.000 0.000 0.331 30 N C -0.719 174.962 175.510 0.284 0.000 1.532 30 N CA -0.800 52.578 53.050 0.546 0.000 0.863 30 N CB 0.705 39.408 38.487 0.360 0.000 1.927 30 N HN 0.864 nan 8.380 nan 0.000 0.529 31 R N -0.423 120.125 120.500 0.079 0.000 2.340 31 R HA 0.212 4.552 4.340 0.000 0.000 0.215 31 R C 0.021 176.128 176.300 -0.322 0.000 1.017 31 R CA 0.751 56.757 56.100 -0.156 0.000 1.111 31 R CB -0.532 29.640 30.300 -0.215 0.000 1.049 31 R HN 0.452 nan 8.270 nan 0.000 0.490 32 H N -0.801 118.362 119.070 0.155 0.000 3.539 32 H HA 0.223 4.779 4.556 0.000 0.000 0.134 32 H C -0.106 175.287 175.328 0.107 0.000 1.139 32 H CA -0.257 55.856 56.048 0.108 0.000 1.031 32 H CB -0.505 29.310 29.762 0.088 0.000 1.174 32 H HN 0.113 nan 8.280 nan 0.000 0.297 33 L N 2.635 124.024 121.223 0.276 0.000 2.376 33 L HA 0.399 4.739 4.340 0.000 0.000 0.267 33 L C -0.649 176.346 176.870 0.207 0.000 1.035 33 L CA -0.512 54.442 54.840 0.190 0.000 0.800 33 L CB 1.221 43.374 42.059 0.157 0.000 1.290 33 L HN 0.604 nan 8.230 nan 0.000 0.462 34 N N 0.843 119.650 118.700 0.178 0.000 2.697 34 N HA 0.289 5.029 4.740 0.000 0.000 0.271 34 N C -1.480 174.126 175.510 0.160 0.000 1.149 34 N CA -0.763 52.420 53.050 0.222 0.000 0.939 34 N CB 1.153 39.791 38.487 0.250 0.000 1.534 34 N HN 0.374 nan 8.380 nan 0.000 0.556 35 R N 0.988 121.591 120.500 0.172 0.000 2.787 35 R HA 0.465 4.806 4.340 0.000 0.000 0.271 35 R C 0.121 176.515 176.300 0.157 0.000 0.993 35 R CA -0.617 55.547 56.100 0.108 0.000 0.993 35 R CB 1.800 32.145 30.300 0.075 0.000 1.155 35 R HN 0.699 nan 8.270 nan 0.000 0.486 36 K N 0.518 120.981 120.400 0.105 0.000 2.185 36 K HA 0.539 4.859 4.320 0.000 0.000 0.269 36 K C -0.012 176.713 176.600 0.208 0.000 0.987 36 K CA -0.639 55.744 56.287 0.161 0.000 0.865 36 K CB 1.329 33.903 32.500 0.123 0.000 1.090 36 K HN 0.367 nan 8.250 nan 0.000 0.450 37 V N -0.572 119.500 119.914 0.263 0.000 3.165 37 V HA 0.650 4.770 4.120 0.000 0.000 0.309 37 V C -1.759 174.531 176.094 0.326 0.000 1.267 37 V CA -1.242 61.230 62.300 0.288 0.000 1.067 37 V CB 1.378 33.375 31.823 0.289 0.000 1.082 37 V HN 0.872 nan 8.190 nan 0.000 0.451 38 Y N 0.255 120.716 120.300 0.268 0.000 2.346 38 Y HA 0.856 5.406 4.550 0.000 0.000 0.332 38 Y C -1.016 175.047 175.900 0.271 0.000 0.985 38 Y CA -1.619 56.612 58.100 0.218 0.000 1.112 38 Y CB 1.703 40.249 38.460 0.143 0.000 1.170 38 Y HN 0.784 nan 8.280 nan 0.000 0.447 39 V N 5.341 125.516 119.914 0.435 0.000 2.340 39 V HA 0.308 4.428 4.120 0.000 0.000 0.277 39 V C -0.249 176.088 176.094 0.405 0.000 1.017 39 V CA -0.468 62.093 62.300 0.435 0.000 0.820 39 V CB 0.432 32.554 31.823 0.499 0.000 1.028 39 V HN 1.003 nan 8.190 nan 0.000 0.436 40 D N 3.539 124.129 120.400 0.318 0.000 2.844 40 D HA -0.127 4.513 4.640 0.000 0.000 0.217 40 D C 1.237 177.665 176.300 0.214 0.000 1.121 40 D CA 0.854 54.977 54.000 0.207 0.000 0.829 40 D CB 0.900 41.794 40.800 0.157 0.000 1.194 40 D HN 0.590 nan 8.370 nan 0.000 0.513 41 L N 4.072 125.355 121.223 0.101 0.000 2.046 41 L HA -0.175 4.165 4.340 0.000 0.000 0.208 41 L C 2.571 179.524 176.870 0.137 0.000 1.077 41 L CA 0.802 55.680 54.840 0.064 0.000 0.747 41 L CB -0.696 41.355 42.059 -0.014 0.000 0.896 41 L HN 0.418 nan 8.230 nan 0.000 0.432 42 V N 0.540 120.519 119.914 0.108 0.000 2.250 42 V HA -0.456 3.664 4.120 0.000 0.000 0.250 42 V C 2.349 178.520 176.094 0.128 0.000 1.039 42 V CA 2.688 65.047 62.300 0.099 0.000 1.042 42 V CB -0.339 31.533 31.823 0.083 0.000 0.673 42 V HN 0.574 nan 8.190 nan 0.000 0.477 43 E N -1.060 119.224 120.200 0.140 0.000 2.106 43 E HA -0.170 4.180 4.350 0.000 0.000 0.192 43 E C 2.016 178.724 176.600 0.179 0.000 0.984 43 E CA 1.371 57.845 56.400 0.124 0.000 0.806 43 E CB -0.314 29.445 29.700 0.099 0.000 0.750 43 E HN 0.708 nan 8.360 nan 0.000 0.458 44 F N 2.852 122.859 119.950 0.095 0.000 2.027 44 F HA -0.314 4.213 4.527 0.000 0.000 0.297 44 F C 2.038 177.920 175.800 0.137 0.000 1.129 44 F CA 2.129 60.206 58.000 0.129 0.000 1.195 44 F CB -0.621 38.444 39.000 0.109 0.000 0.960 44 F HN -0.039 nan 8.300 nan 0.000 0.485 45 D N 0.231 120.934 120.400 0.505 0.000 2.212 45 D HA -0.266 4.374 4.640 0.000 0.000 0.197 45 D C 2.328 178.781 176.300 0.254 0.000 1.004 45 D CA 2.141 56.337 54.000 0.326 0.000 0.864 45 D CB -0.567 40.324 40.800 0.152 0.000 1.027 45 D HN 0.289 nan 8.370 nan 0.000 0.455 46 K N -0.465 120.026 120.400 0.151 0.000 2.066 46 K HA -0.235 4.085 4.320 0.000 0.000 0.221 46 K C 2.184 178.806 176.600 0.037 0.000 1.056 46 K CA 2.114 58.446 56.287 0.075 0.000 0.950 46 K CB -0.468 32.059 32.500 0.044 0.000 0.726 46 K HN 0.068 nan 8.250 nan 0.000 0.456 47 V N 0.394 120.326 119.914 0.030 0.000 2.216 47 V HA -0.245 3.875 4.120 0.000 0.000 0.243 47 V C 1.966 178.049 176.094 -0.019 0.000 1.044 47 V CA 2.081 64.334 62.300 -0.078 0.000 0.995 47 V CB -0.615 31.154 31.823 -0.090 0.000 0.633 47 V HN 0.340 nan 8.190 nan 0.000 0.446 48 F N 0.783 120.708 119.950 -0.042 0.000 2.135 48 F HA -0.324 4.204 4.527 0.000 0.000 0.300 48 F C 2.609 178.442 175.800 0.055 0.000 1.074 48 F CA 2.505 60.521 58.000 0.027 0.000 1.262 48 F CB -0.178 38.973 39.000 0.251 0.000 1.013 48 F HN -0.028 nan 8.300 nan 0.000 0.489 49 R N -0.315 120.321 120.500 0.226 0.000 2.062 49 R HA -0.121 4.219 4.340 0.000 0.000 0.226 49 R C 2.366 178.682 176.300 0.028 0.000 1.125 49 R CA 1.451 57.636 56.100 0.141 0.000 0.966 49 R CB -0.298 30.089 30.300 0.145 0.000 0.861 49 R HN 0.362 nan 8.270 nan 0.000 0.433 50 Q N -0.007 119.777 119.800 -0.027 0.000 2.020 50 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 50 Q C 1.892 177.877 176.000 -0.025 0.000 0.982 50 Q CA 1.657 57.419 55.803 -0.069 0.000 0.838 50 Q CB -0.159 28.445 28.738 -0.223 0.000 0.899 50 Q HN 0.381 nan 8.270 nan 0.000 0.423 51 A N 0.077 122.837 122.820 -0.100 0.000 2.213 51 A HA 0.028 4.348 4.320 0.000 0.000 0.192 51 A C 1.217 178.754 177.584 -0.077 0.000 1.296 51 A CA 1.442 53.507 52.037 0.047 0.000 0.703 51 A CB -0.488 18.481 19.000 -0.051 0.000 0.941 51 A HN 0.400 nan 8.150 nan 0.000 0.517 52 S N -3.194 112.214 115.700 -0.487 0.000 4.156 52 S HA -0.123 4.347 4.470 0.000 0.000 0.592 52 S C -0.385 173.661 174.600 -0.924 0.000 1.680 52 S CA 0.510 58.195 58.200 -0.858 0.000 3.534 52 S CB -1.645 61.178 63.200 -0.629 0.000 0.466 52 S HN 1.601 nan 8.310 nan 0.000 0.534 53 I N 0.385 120.413 120.570 -0.904 0.000 3.426 53 I HA 0.567 4.737 4.170 0.000 0.000 0.329 53 I C 0.623 176.475 176.117 -0.442 0.000 1.553 53 I CA -0.595 60.399 61.300 -0.509 0.000 1.019 53 I CB 0.156 37.977 38.000 -0.299 0.000 1.376 53 I HN 0.478 nan 8.210 nan 0.000 0.525 54 H N -0.446 118.508 119.070 -0.192 0.000 2.338 54 H HA 0.359 4.915 4.556 0.000 0.000 0.291 54 H C 0.379 175.519 175.328 -0.314 0.000 0.989 54 H CA 0.290 56.167 56.048 -0.285 0.000 1.281 54 H CB -0.044 29.437 29.762 -0.469 0.000 1.484 54 H HN 0.326 nan 8.280 nan 0.000 0.576 55 H N 1.679 120.794 119.070 0.075 0.000 2.582 55 H HA 0.230 4.786 4.556 0.000 0.000 0.345 55 H C 0.383 175.698 175.328 -0.022 0.000 1.104 55 H CA -0.335 55.723 56.048 0.018 0.000 1.390 55 H CB 1.636 31.434 29.762 0.060 0.000 1.461 55 H HN -0.096 nan 8.280 nan 0.000 0.551 56 V N 3.868 123.817 119.914 0.058 0.000 3.051 56 V HA 0.080 4.200 4.120 0.000 0.000 0.306 56 V C 0.605 176.686 176.094 -0.022 0.000 1.083 56 V CA -0.076 62.216 62.300 -0.014 0.000 1.104 56 V CB 0.612 32.404 31.823 -0.052 0.000 1.027 56 V HN 0.465 nan 8.190 nan 0.000 0.483 57 I N 1.246 121.769 120.570 -0.078 0.000 2.969 57 I HA 0.515 4.685 4.170 0.000 0.000 0.307 57 I C -0.191 175.832 176.117 -0.158 0.000 1.149 57 I CA -0.510 60.728 61.300 -0.103 0.000 1.008 57 I CB 1.821 39.729 38.000 -0.152 0.000 1.232 57 I HN 0.249 nan 8.210 nan 0.000 0.435 58 V N 4.196 124.024 119.914 -0.143 0.000 2.997 58 V HA 0.491 4.611 4.120 0.000 0.000 0.311 58 V C -0.113 175.856 176.094 -0.208 0.000 1.066 58 V CA -0.601 61.606 62.300 -0.155 0.000 1.039 58 V CB 1.615 33.370 31.823 -0.114 0.000 1.081 58 V HN 0.477 nan 8.190 nan 0.000 0.467 59 L N 2.350 123.447 121.223 -0.209 0.000 2.511 59 L HA 0.375 4.715 4.340 0.000 0.000 0.252 59 L C -0.117 176.615 176.870 -0.230 0.000 1.542 59 L CA -0.132 54.564 54.840 -0.240 0.000 0.822 59 L CB 0.771 42.661 42.059 -0.281 0.000 1.050 59 L HN 0.616 nan 8.230 nan 0.000 0.516 60 E N 2.977 123.043 120.200 -0.225 0.000 2.159 60 E HA 0.264 4.614 4.350 0.000 0.000 0.272 60 E C -0.333 176.049 176.600 -0.362 0.000 1.138 60 E CA -0.029 56.223 56.400 -0.247 0.000 0.915 60 E CB 0.892 30.473 29.700 -0.199 0.000 1.028 60 E HN 0.435 nan 8.360 nan 0.000 0.423 61 L N 3.630 124.618 121.223 -0.390 0.000 2.472 61 L HA 0.262 4.602 4.340 0.000 0.000 0.256 61 L C -1.508 175.103 176.870 -0.432 0.000 1.111 61 L CA -2.141 52.378 54.840 -0.536 0.000 0.800 61 L CB -0.088 41.537 42.059 -0.724 0.000 1.286 61 L HN 0.208 nan 8.230 nan 0.000 0.479 62 P HA -0.099 nan 4.420 nan 0.000 0.236 62 P C 0.209 177.410 177.300 -0.166 0.000 1.172 62 P CA 1.025 63.993 63.100 -0.221 0.000 0.759 62 P CB 0.084 31.712 31.700 -0.119 0.000 0.843 63 D N -2.169 118.103 120.400 -0.215 0.000 2.360 63 D HA 0.078 4.718 4.640 0.000 0.000 0.210 63 D C 1.840 178.064 176.300 -0.127 0.000 1.047 63 D CA 0.939 54.860 54.000 -0.132 0.000 0.854 63 D CB 0.221 40.950 40.800 -0.118 0.000 0.936 63 D HN 0.127 nan 8.370 nan 0.000 0.514 64 G N 1.726 110.425 108.800 -0.168 0.000 2.550 64 G HA2 -0.368 3.592 3.960 0.000 0.000 0.233 64 G HA3 -0.368 3.592 3.960 0.000 0.000 0.233 64 G C 0.475 175.290 174.900 -0.142 0.000 1.170 64 G CA 0.002 45.016 45.100 -0.143 0.000 0.693 64 G HN 0.399 nan 8.290 nan 0.000 0.512 65 Q N 2.100 121.825 119.800 -0.125 0.000 3.508 65 Q HA 0.132 4.472 4.340 0.000 0.000 0.355 65 Q C 0.773 176.700 176.000 -0.121 0.000 1.185 65 Q CA 0.632 56.373 55.803 -0.103 0.000 1.251 65 Q CB -0.611 28.078 28.738 -0.082 0.000 1.052 65 Q HN 0.965 nan 8.270 nan 0.000 0.452 66 S N 2.051 117.685 115.700 -0.110 0.000 2.474 66 S HA 0.503 4.973 4.470 0.000 0.000 0.276 66 S C -0.325 174.213 174.600 -0.104 0.000 1.227 66 S CA -0.824 57.305 58.200 -0.119 0.000 1.050 66 S CB 0.809 63.944 63.200 -0.108 0.000 0.939 66 S HN 0.336 nan 8.310 nan 0.000 0.490 67 L N 4.599 125.750 121.223 -0.119 0.000 2.346 67 L HA 0.633 4.973 4.340 0.000 0.000 0.274 67 L C -2.284 174.509 176.870 -0.129 0.000 1.007 67 L CA -2.022 52.755 54.840 -0.106 0.000 0.818 67 L CB 2.019 44.027 42.059 -0.084 0.000 1.284 67 L HN 0.519 nan 8.230 nan 0.000 0.424 68 P HA 0.353 nan 4.420 nan 0.000 0.287 68 P C -1.020 176.200 177.300 -0.134 0.000 1.281 68 P CA -0.234 62.793 63.100 -0.121 0.000 0.781 68 P CB 1.272 32.909 31.700 -0.105 0.000 0.903 69 T N 0.835 115.307 114.554 -0.137 0.000 2.821 69 T HA 0.684 5.034 4.350 0.000 0.000 0.306 69 T C -1.074 173.596 174.700 -0.050 0.000 1.313 69 T CA -0.833 61.204 62.100 -0.106 0.000 1.012 69 T CB 1.099 69.887 68.868 -0.134 0.000 1.298 69 T HN 0.203 nan 8.240 nan 0.000 0.502 70 L N 1.227 122.478 121.223 0.046 0.000 2.422 70 L HA 0.641 4.981 4.340 0.000 0.000 0.264 70 L C -0.577 176.419 176.870 0.209 0.000 0.984 70 L CA -1.449 53.443 54.840 0.088 0.000 0.819 70 L CB 2.552 44.654 42.059 0.073 0.000 1.330 70 L HN 0.595 nan 8.230 nan 0.000 0.410 71 V N 3.162 123.213 119.914 0.228 0.000 2.530 71 V HA 0.252 4.372 4.120 0.000 0.000 0.282 71 V C 0.962 177.151 176.094 0.158 0.000 1.048 71 V CA -0.334 62.133 62.300 0.278 0.000 0.997 71 V CB 1.212 33.283 31.823 0.414 0.000 0.987 71 V HN 0.736 nan 8.190 nan 0.000 0.477 72 R N 2.233 122.799 120.500 0.110 0.000 2.146 72 R HA 0.196 4.536 4.340 0.000 0.000 0.206 72 R C 0.618 176.958 176.300 0.066 0.000 1.049 72 R CA 0.459 56.608 56.100 0.080 0.000 1.029 72 R CB 0.321 30.661 30.300 0.066 0.000 0.949 72 R HN 0.772 nan 8.270 nan 0.000 0.471 73 Q N 0.425 120.259 119.800 0.057 0.000 2.285 73 Q HA 0.385 4.725 4.340 0.000 0.000 0.269 73 Q C -1.826 174.175 176.000 0.002 0.000 1.030 73 Q CA -0.382 55.446 55.803 0.043 0.000 0.788 73 Q CB 2.533 31.312 28.738 0.068 0.000 1.266 73 Q HN -0.153 nan 8.270 nan 0.000 0.438 74 V N 4.248 124.167 119.914 0.008 0.000 2.445 74 V HA 0.370 4.490 4.120 0.000 0.000 0.283 74 V C -0.848 175.219 176.094 -0.044 0.000 1.014 74 V CA -1.032 61.234 62.300 -0.057 0.000 0.852 74 V CB 1.491 33.261 31.823 -0.089 0.000 1.021 74 V HN 0.737 nan 8.190 nan 0.000 0.435 75 N N 5.018 123.698 118.700 -0.033 0.000 2.422 75 N HA 0.514 5.254 4.740 0.000 0.000 0.264 75 N C 0.061 175.538 175.510 -0.054 0.000 1.063 75 N CA -0.300 52.737 53.050 -0.022 0.000 0.959 75 N CB 2.173 40.664 38.487 0.006 0.000 1.087 75 N HN 0.508 nan 8.380 nan 0.000 0.483 76 L N 0.600 121.793 121.223 -0.050 0.000 2.553 76 L HA 0.056 4.396 4.340 0.000 0.000 0.185 76 L C 1.222 178.060 176.870 -0.053 0.000 1.137 76 L CA 0.232 55.036 54.840 -0.059 0.000 0.919 76 L CB 0.126 42.162 42.059 -0.039 0.000 1.560 76 L HN 0.496 nan 8.230 nan 0.000 0.515 77 D N -2.269 118.102 120.400 -0.048 0.000 2.513 77 D HA 0.073 4.713 4.640 0.000 0.000 0.222 77 D C 0.540 176.821 176.300 -0.032 0.000 1.210 77 D CA -0.133 53.842 54.000 -0.043 0.000 0.825 77 D CB 0.385 41.156 40.800 -0.048 0.000 1.037 77 D HN 0.350 nan 8.370 nan 0.000 0.506 78 K N 0.358 120.743 120.400 -0.026 0.000 2.081 78 K HA -0.270 4.050 4.320 0.000 0.000 0.150 78 K C -0.086 176.503 176.600 -0.017 0.000 0.905 78 K CA 1.787 58.063 56.287 -0.019 0.000 0.333 78 K CB -1.674 30.815 32.500 -0.018 0.000 0.733 78 K HN 0.495 nan 8.250 nan 0.000 0.766 79 R N 3.901 124.392 120.500 -0.016 0.000 2.501 79 R HA 0.075 4.415 4.340 0.000 0.000 0.319 79 R C -0.038 176.252 176.300 -0.017 0.000 0.913 79 R CA 0.063 56.154 56.100 -0.015 0.000 1.104 79 R CB -0.158 30.133 30.300 -0.015 0.000 0.901 79 R HN 0.380 nan 8.270 nan 0.000 0.407 80 R N 2.195 122.687 120.500 -0.014 0.000 1.884 80 R HA -0.154 4.186 4.340 0.000 0.000 0.377 80 R C -0.732 175.556 176.300 -0.020 0.000 1.211 80 R CA 0.523 56.614 56.100 -0.015 0.000 1.026 80 R CB -0.674 29.616 30.300 -0.016 0.000 3.052 80 R HN 0.851 nan 8.270 nan 0.000 0.489 81 R N 2.497 122.987 120.500 -0.016 0.000 2.523 81 R HA 0.148 4.488 4.340 0.000 0.000 0.281 81 R C 0.869 177.148 176.300 -0.036 0.000 0.969 81 R CA 0.676 56.763 56.100 -0.021 0.000 1.093 81 R CB 0.442 30.736 30.300 -0.009 0.000 0.917 81 R HN 0.589 nan 8.270 nan 0.000 0.408 82 R N 2.740 123.207 120.500 -0.055 0.000 2.824 82 R HA 0.202 4.542 4.340 0.000 0.000 0.267 82 R C -3.076 173.154 176.300 -0.116 0.000 1.035 82 R CA -1.380 54.670 56.100 -0.084 0.000 0.887 82 R CB 1.934 32.191 30.300 -0.072 0.000 1.262 82 R HN 0.413 nan 8.270 nan 0.000 0.487 83 P HA 0.306 nan 4.420 nan 0.000 0.293 83 P C -0.954 176.237 177.300 -0.181 0.000 1.291 83 P CA -0.284 62.683 63.100 -0.221 0.000 0.867 83 P CB 1.921 33.383 31.700 -0.397 0.000 1.074 84 E N 0.008 120.136 120.200 -0.121 0.000 2.434 84 E HA 0.086 4.436 4.350 0.000 0.000 0.207 84 E C 0.306 176.914 176.600 0.013 0.000 0.929 84 E CA 0.172 56.533 56.400 -0.066 0.000 1.001 84 E CB 0.675 30.348 29.700 -0.046 0.000 1.016 84 E HN 0.577 nan 8.360 nan 0.000 0.502 85 H N -0.552 118.421 119.070 -0.160 0.000 3.017 85 H HA 0.406 4.962 4.556 0.000 0.000 0.346 85 H C -1.645 173.576 175.328 -0.178 0.000 1.286 85 H CA -0.907 55.057 56.048 -0.140 0.000 1.120 85 H CB 2.487 32.197 29.762 -0.086 0.000 1.860 85 H HN -0.108 nan 8.280 nan 0.000 0.542 86 V N 0.241 119.760 119.914 -0.659 0.000 2.891 86 V HA 0.367 4.487 4.120 0.000 0.000 0.304 86 V C -1.389 174.242 176.094 -0.772 0.000 1.171 86 V CA -1.021 60.941 62.300 -0.563 0.000 0.943 86 V CB 1.901 33.459 31.823 -0.441 0.000 1.037 86 V HN 0.656 nan 8.190 nan 0.000 0.427 87 D N 3.631 123.759 120.400 -0.454 0.000 2.256 87 D HA 0.662 5.302 4.640 0.000 0.000 0.240 87 D C -0.965 175.127 176.300 -0.347 0.000 1.062 87 D CA 0.191 54.031 54.000 -0.266 0.000 0.832 87 D CB 1.598 42.479 40.800 0.135 0.000 1.135 87 D HN 0.556 nan 8.370 nan 0.000 0.484 88 F N 1.994 121.830 119.950 -0.190 0.000 2.411 88 F HA 0.334 4.861 4.527 0.000 0.000 0.352 88 F C -0.049 175.563 175.800 -0.313 0.000 1.123 88 F CA -1.163 56.734 58.000 -0.172 0.000 1.044 88 F CB 1.108 40.066 39.000 -0.071 0.000 1.135 88 F HN 0.227 nan 8.300 nan 0.000 0.461 89 F N 5.410 125.272 119.950 -0.146 0.000 2.350 89 F HA 0.474 5.001 4.527 0.000 0.000 0.365 89 F C -0.142 175.607 175.800 -0.084 0.000 1.122 89 F CA -1.032 56.842 58.000 -0.209 0.000 1.139 89 F CB 0.536 39.472 39.000 -0.107 0.000 1.220 89 F HN 0.081 nan 8.300 nan 0.000 0.499 90 V N 6.568 126.511 119.914 0.049 0.000 3.237 90 V HA 0.158 4.278 4.120 0.000 0.000 0.305 90 V C 0.504 176.400 176.094 -0.329 0.000 1.096 90 V CA -0.061 62.181 62.300 -0.097 0.000 1.130 90 V CB 1.311 33.133 31.823 -0.002 0.000 1.048 90 V HN 0.717 nan 8.190 nan 0.000 0.484 91 L N 1.034 122.111 121.223 -0.242 0.000 2.307 91 L HA 0.811 5.151 4.340 0.000 0.000 0.252 91 L C 0.484 177.267 176.870 -0.146 0.000 1.191 91 L CA -0.057 54.617 54.840 -0.277 0.000 1.206 91 L CB 1.670 43.579 42.059 -0.250 0.000 1.687 91 L HN 0.885 nan 8.230 nan 0.000 0.520 92 S N -0.875 114.752 115.700 -0.122 0.000 6.217 92 S HA 0.041 4.511 4.470 0.000 0.000 0.134 92 S C -0.740 173.822 174.600 -0.063 0.000 1.451 92 S CA 0.190 58.349 58.200 -0.069 0.000 0.925 92 S CB -0.165 63.015 63.200 -0.033 0.000 1.722 92 S HN 0.705 nan 8.310 nan 0.000 0.574 93 D N 0.624 120.996 120.400 -0.046 0.000 2.520 93 D HA 0.343 4.983 4.640 0.000 0.000 0.223 93 D C 0.058 176.338 176.300 -0.034 0.000 1.186 93 D CA -0.101 53.876 54.000 -0.038 0.000 0.821 93 D CB -0.120 40.665 40.800 -0.026 0.000 1.072 93 D HN 0.414 nan 8.370 nan 0.000 0.518 94 E N 3.288 123.463 120.200 -0.041 0.000 2.351 94 E HA 0.160 4.510 4.350 0.000 0.000 0.266 94 E C -2.184 174.390 176.600 -0.043 0.000 1.031 94 E CA -1.497 54.883 56.400 -0.033 0.000 0.911 94 E CB 0.696 30.367 29.700 -0.049 0.000 0.986 94 E HN 0.078 nan 8.360 nan 0.000 0.446 95 P HA 0.069 nan 4.420 nan 0.000 0.282 95 P C -0.938 176.373 177.300 0.020 0.000 1.262 95 P CA -0.162 62.935 63.100 -0.005 0.000 0.773 95 P CB 1.333 33.035 31.700 0.004 0.000 0.879 96 V N 3.041 122.971 119.914 0.026 0.000 3.103 96 V HA 0.378 4.498 4.120 0.000 0.000 0.311 96 V C -0.306 175.844 176.094 0.093 0.000 1.322 96 V CA -0.754 61.602 62.300 0.094 0.000 1.063 96 V CB 2.445 34.358 31.823 0.151 0.000 1.090 96 V HN 0.428 nan 8.190 nan 0.000 0.462 97 E N 1.433 121.720 120.200 0.145 0.000 2.504 97 E HA 0.868 5.218 4.350 0.000 0.000 0.253 97 E C -0.740 175.959 176.600 0.165 0.000 1.151 97 E CA -0.227 56.249 56.400 0.126 0.000 0.972 97 E CB 1.157 30.936 29.700 0.131 0.000 1.247 97 E HN 0.772 nan 8.360 nan 0.000 0.519 98 M N -1.624 118.088 119.600 0.187 0.000 2.502 98 M HA 0.192 4.672 4.480 0.000 0.000 0.253 98 M C -1.963 174.510 176.300 0.289 0.000 0.885 98 M CA -0.547 54.914 55.300 0.269 0.000 0.843 98 M CB 0.130 32.828 32.600 0.164 0.000 1.879 98 M HN 0.427 nan 8.290 nan 0.000 0.582 99 Y N 2.288 122.635 120.300 0.080 0.000 2.480 99 Y HA 0.505 5.055 4.550 0.000 0.000 0.341 99 Y C 0.313 176.206 175.900 -0.011 0.000 1.031 99 Y CA -1.107 57.014 58.100 0.036 0.000 1.295 99 Y CB 0.877 39.390 38.460 0.088 0.000 1.162 99 Y HN 0.476 nan 8.280 nan 0.000 0.523 100 V N 6.913 126.831 119.914 0.006 0.000 2.432 100 V HA 0.159 4.279 4.120 0.000 0.000 0.275 100 V C -1.917 174.033 176.094 -0.239 0.000 1.043 100 V CA -2.385 59.835 62.300 -0.134 0.000 0.925 100 V CB 0.880 32.635 31.823 -0.114 0.000 0.985 100 V HN 0.609 nan 8.190 nan 0.000 0.466 101 P HA -0.032 nan 4.420 nan 0.000 0.271 101 P C -0.902 176.260 177.300 -0.230 0.000 1.197 101 P CA 0.273 63.140 63.100 -0.389 0.000 0.777 101 P CB 0.313 31.799 31.700 -0.357 0.000 0.827 102 L N 1.663 122.735 121.223 -0.253 0.000 2.439 102 L HA 0.452 4.792 4.340 0.000 0.000 0.270 102 L C 0.142 176.569 176.870 -0.738 0.000 0.972 102 L CA -0.154 54.436 54.840 -0.416 0.000 0.836 102 L CB 1.775 43.622 42.059 -0.353 0.000 1.255 102 L HN 0.244 nan 8.230 nan 0.000 0.404 103 R N 2.539 122.664 120.500 -0.626 0.000 2.668 103 R HA 0.671 5.011 4.340 0.000 0.000 0.279 103 R C -1.362 174.545 176.300 -0.656 0.000 0.976 103 R CA -0.395 55.383 56.100 -0.536 0.000 0.978 103 R CB 0.983 31.178 30.300 -0.175 0.000 1.133 103 R HN 0.392 nan 8.270 nan 0.000 0.484 104 F N 3.653 123.619 119.950 0.026 0.000 2.564 104 F HA 0.213 4.740 4.527 0.000 0.000 0.329 104 F C -0.029 175.779 175.800 0.013 0.000 1.458 104 F CA -0.771 57.242 58.000 0.021 0.000 1.117 104 F CB 1.083 40.097 39.000 0.023 0.000 1.383 104 F HN 0.192 nan 8.300 nan 0.000 0.571 105 V N 2.369 122.360 119.914 0.128 0.000 2.584 105 V HA 0.501 4.621 4.120 0.000 0.000 0.303 105 V C 0.492 176.639 176.094 0.088 0.000 1.035 105 V CA 1.555 63.902 62.300 0.078 0.000 1.172 105 V CB 0.118 31.965 31.823 0.040 0.000 0.896 105 V HN 0.881 nan 8.190 nan 0.000 0.486 106 G N 4.450 113.290 108.800 0.067 0.000 2.368 106 G HA2 0.294 4.254 3.960 0.000 0.000 0.302 106 G HA3 0.294 4.254 3.960 0.000 0.000 0.302 106 G C -0.664 174.262 174.900 0.044 0.000 1.329 106 G CA -0.183 44.948 45.100 0.052 0.000 0.935 106 G HN 0.954 nan 8.290 nan 0.000 0.590 107 T N 3.175 117.747 114.554 0.030 0.000 3.078 107 T HA 0.578 4.928 4.350 0.000 0.000 0.328 107 T C -2.420 172.289 174.700 0.015 0.000 0.987 107 T CA -0.457 61.656 62.100 0.023 0.000 1.049 107 T CB 2.155 71.034 68.868 0.018 0.000 1.011 107 T HN 0.636 nan 8.240 nan 0.000 0.463 108 P HA 0.163 nan 4.420 nan 0.000 0.269 108 P C 0.533 177.835 177.300 0.003 0.000 1.217 108 P CA -0.263 62.838 63.100 0.002 0.000 0.783 108 P CB 0.756 32.453 31.700 -0.005 0.000 0.898 109 A N 1.899 124.719 122.820 0.001 0.000 2.239 109 A HA 0.121 4.441 4.320 0.000 0.000 0.209 109 A C 1.770 179.355 177.584 0.002 0.000 1.171 109 A CA 0.959 52.997 52.037 0.002 0.000 0.768 109 A CB -1.185 17.816 19.000 0.001 0.000 0.790 109 A HN 0.665 nan 8.150 nan 0.000 0.478 110 G N 0.102 108.903 108.800 0.001 0.000 3.562 110 G HA2 0.389 4.349 3.960 0.000 0.000 0.279 110 G HA3 0.389 4.349 3.960 0.000 0.000 0.279 110 G C 0.182 175.084 174.900 0.004 0.000 1.314 110 G CA 0.695 45.796 45.100 0.001 0.000 1.189 110 G HN 1.054 nan 8.290 nan 0.000 0.562 111 V N -2.539 117.379 119.914 0.005 0.000 3.317 111 V HA 0.641 4.761 4.120 0.000 0.000 0.363 111 V C -0.047 176.051 176.094 0.007 0.000 1.205 111 V CA -0.684 61.621 62.300 0.008 0.000 1.598 111 V CB 0.222 32.051 31.823 0.010 0.000 0.958 111 V HN 0.260 nan 8.190 nan 0.000 0.534 112 R N 2.241 122.745 120.500 0.006 0.000 2.880 112 R HA 0.609 4.949 4.340 0.000 0.000 0.156 112 R C 0.921 177.224 176.300 0.005 0.000 0.884 112 R CA 1.347 57.450 56.100 0.005 0.000 1.623 112 R CB 0.232 30.535 30.300 0.005 0.000 1.687 112 R HN 0.781 nan 8.270 nan 0.000 0.538 113 A N 0.280 123.103 122.820 0.004 0.000 2.616 113 A HA 0.694 5.014 4.320 0.000 0.000 0.294 113 A C 0.213 177.799 177.584 0.004 0.000 1.091 113 A CA -0.076 51.964 52.037 0.004 0.000 0.971 113 A CB 0.082 19.085 19.000 0.003 0.000 1.222 113 A HN 0.863 nan 8.150 nan 0.000 0.521 114 G N -1.086 107.717 108.800 0.005 0.000 3.448 114 G HA2 0.551 4.511 3.960 0.000 0.000 0.685 114 G HA3 0.551 4.511 3.960 0.000 0.000 0.685 114 G C -0.049 174.854 174.900 0.005 0.000 1.151 114 G CA -0.235 44.869 45.100 0.005 0.000 1.023 114 G HN 2.214 nan 8.290 nan 0.000 0.499 115 G N -1.332 107.472 108.800 0.006 0.000 2.376 115 G HA2 0.744 4.704 3.960 0.000 0.000 0.302 115 G HA3 0.744 4.704 3.960 0.000 0.000 0.302 115 G C -1.340 173.565 174.900 0.008 0.000 1.586 115 G CA 0.426 45.530 45.100 0.005 0.000 0.907 115 G HN 2.091 nan 8.290 nan 0.000 0.655 116 V N 1.614 121.532 119.914 0.007 0.000 3.012 116 V HA 0.782 4.902 4.120 0.000 0.000 0.307 116 V C -1.035 175.062 176.094 0.006 0.000 1.166 116 V CA -0.996 61.311 62.300 0.011 0.000 0.974 116 V CB 1.874 33.707 31.823 0.015 0.000 1.040 116 V HN 1.341 nan 8.190 nan 0.000 0.428 117 L N 5.090 126.318 121.223 0.008 0.000 2.360 117 L HA 0.475 4.815 4.340 0.000 0.000 0.276 117 L C 0.152 177.023 176.870 0.003 0.000 1.121 117 L CA 0.737 55.573 54.840 -0.006 0.000 0.845 117 L CB 1.035 43.089 42.059 -0.008 0.000 1.143 117 L HN 0.866 nan 8.230 nan 0.000 0.452 118 Q N 4.774 124.567 119.800 -0.013 0.000 2.636 118 Q HA 0.159 4.499 4.340 0.000 0.000 0.233 118 Q C -0.518 175.475 176.000 -0.012 0.000 1.143 118 Q CA -0.563 55.242 55.803 0.004 0.000 0.969 118 Q CB 0.530 29.270 28.738 0.004 0.000 1.185 118 Q HN 0.689 nan 8.270 nan 0.000 0.546 119 E N 5.528 125.734 120.200 0.009 0.000 2.127 119 E HA -0.062 4.288 4.350 0.000 0.000 0.295 119 E C 0.640 177.297 176.600 0.095 0.000 1.155 119 E CA 0.014 56.412 56.400 -0.003 0.000 1.201 119 E CB -0.441 29.385 29.700 0.209 0.000 1.083 119 E HN 0.687 nan 8.360 nan 0.000 0.472 120 I N 0.825 121.429 120.570 0.055 0.000 2.421 120 I HA -0.357 3.813 4.170 0.000 0.000 0.218 120 I C 1.585 177.810 176.117 0.181 0.000 0.949 120 I CA 1.773 63.127 61.300 0.089 0.000 1.269 120 I CB -0.492 37.543 38.000 0.058 0.000 0.974 120 I HN 0.564 nan 8.210 nan 0.000 0.373 121 H N 1.803 120.931 119.070 0.097 0.000 2.820 121 H HA 0.168 4.724 4.556 0.000 0.000 0.248 121 H C 0.734 176.179 175.328 0.196 0.000 1.714 121 H CA -0.540 55.588 56.048 0.134 0.000 1.334 121 H CB 0.027 29.852 29.762 0.105 0.000 1.693 121 H HN 0.248 nan 8.280 nan 0.000 0.548 122 R N 1.226 121.941 120.500 0.359 0.000 2.391 122 R HA 0.082 4.422 4.340 0.000 0.000 0.225 122 R C -0.981 175.416 176.300 0.161 0.000 1.079 122 R CA 0.089 56.392 56.100 0.338 0.000 1.147 122 R CB -0.144 30.363 30.300 0.345 0.000 1.103 122 R HN 0.352 nan 8.270 nan 0.000 0.499 123 D N 1.448 121.923 120.400 0.125 0.000 2.634 123 D HA 0.144 4.784 4.640 0.000 0.000 0.236 123 D C -0.408 175.857 176.300 -0.059 0.000 1.323 123 D CA -0.396 53.635 54.000 0.053 0.000 0.884 123 D CB 0.808 41.715 40.800 0.177 0.000 1.496 123 D HN 0.339 nan 8.370 nan 0.000 0.525 124 I N -1.055 119.373 120.570 -0.236 0.000 2.588 124 I HA 0.337 4.507 4.170 0.000 0.000 0.283 124 I C -0.082 175.818 176.117 -0.362 0.000 1.119 124 I CA -0.643 60.388 61.300 -0.447 0.000 1.419 124 I CB 0.968 38.803 38.000 -0.275 0.000 1.394 124 I HN 0.226 nan 8.210 nan 0.000 0.562 125 L N 8.393 129.243 121.223 -0.621 0.000 2.331 125 L HA 0.613 4.953 4.340 0.000 0.000 0.278 125 L C -0.381 176.334 176.870 -0.259 0.000 1.106 125 L CA -0.520 53.965 54.840 -0.593 0.000 0.824 125 L CB 1.146 42.585 42.059 -1.035 0.000 1.142 125 L HN 0.721 nan 8.230 nan 0.000 0.443 126 V N 1.730 121.566 119.914 -0.129 0.000 2.841 126 V HA 0.532 4.652 4.120 0.000 0.000 0.310 126 V C -0.877 175.202 176.094 -0.025 0.000 1.090 126 V CA -1.069 61.188 62.300 -0.072 0.000 0.930 126 V CB 1.797 33.583 31.823 -0.061 0.000 1.014 126 V HN 0.757 nan 8.190 nan 0.000 0.425 127 K N 2.762 123.153 120.400 -0.016 0.000 2.248 127 K HA 0.835 5.155 4.320 0.000 0.000 0.281 127 K C -0.955 175.646 176.600 0.002 0.000 1.054 127 K CA -0.478 55.813 56.287 0.007 0.000 0.903 127 K CB 1.717 34.223 32.500 0.010 0.000 1.077 127 K HN 0.681 nan 8.250 nan 0.000 0.474 128 V N 1.382 121.300 119.914 0.007 0.000 3.216 128 V HA 0.096 4.216 4.120 0.000 0.000 0.273 128 V C -1.023 175.065 176.094 -0.009 0.000 1.664 128 V CA -0.759 61.538 62.300 -0.005 0.000 1.021 128 V CB 2.443 34.256 31.823 -0.017 0.000 1.250 128 V HN 0.969 nan 8.190 nan 0.000 0.463 129 S N 4.213 119.902 115.700 -0.018 0.000 2.624 129 S HA 0.511 4.981 4.470 0.000 0.000 0.263 129 S C -1.981 172.595 174.600 -0.040 0.000 1.287 129 S CA -0.469 57.713 58.200 -0.029 0.000 0.990 129 S CB 1.105 64.289 63.200 -0.027 0.000 0.950 129 S HN 0.625 nan 8.310 nan 0.000 0.561 130 P HA -0.146 nan 4.420 nan 0.000 0.211 130 P C 1.278 178.547 177.300 -0.053 0.000 1.181 130 P CA 1.430 64.494 63.100 -0.060 0.000 0.929 130 P CB -0.070 31.588 31.700 -0.070 0.000 0.789 131 R N -1.503 118.967 120.500 -0.049 0.000 2.332 131 R HA -0.105 4.235 4.340 0.000 0.000 0.239 131 R C 0.498 176.770 176.300 -0.046 0.000 1.160 131 R CA 0.808 56.881 56.100 -0.046 0.000 1.020 131 R CB -0.891 29.385 30.300 -0.040 0.000 0.859 131 R HN 0.178 nan 8.270 nan 0.000 0.478 132 N N 0.515 119.188 118.700 -0.044 0.000 3.040 132 N HA 0.136 4.876 4.740 0.000 0.000 0.305 132 N C -1.309 174.171 175.510 -0.049 0.000 1.611 132 N CA 0.018 53.041 53.050 -0.045 0.000 1.049 132 N CB 0.624 39.089 38.487 -0.037 0.000 1.342 132 N HN -0.019 nan 8.380 nan 0.000 0.497 133 I N 2.804 123.341 120.570 -0.056 0.000 2.537 133 I HA 0.292 4.462 4.170 0.000 0.000 0.276 133 I C -1.429 174.642 176.117 -0.077 0.000 1.063 133 I CA -1.641 59.624 61.300 -0.058 0.000 1.144 133 I CB 0.786 38.759 38.000 -0.045 0.000 1.252 133 I HN 0.086 nan 8.210 nan 0.000 0.480 134 P HA 0.371 nan 4.420 nan 0.000 0.335 134 P C -0.129 177.064 177.300 -0.179 0.000 1.379 134 P CA 0.258 63.265 63.100 -0.155 0.000 0.794 134 P CB 1.603 33.206 31.700 -0.161 0.000 1.849 135 E N -2.139 117.882 120.200 -0.298 0.000 3.240 135 E HA 0.224 4.574 4.350 0.000 0.000 0.103 135 E C -0.366 176.046 176.600 -0.314 0.000 1.246 135 E CA -0.561 55.657 56.400 -0.304 0.000 0.790 135 E CB -0.286 29.076 29.700 -0.562 0.000 2.027 135 E HN 0.341 nan 8.360 nan 0.000 0.511 136 F N 2.247 122.179 119.950 -0.031 0.000 2.494 136 F HA 0.131 4.658 4.527 0.000 0.000 0.314 136 F C 0.042 175.787 175.800 -0.092 0.000 1.275 136 F CA -0.337 57.615 58.000 -0.079 0.000 0.979 136 F CB -0.667 38.296 39.000 -0.062 0.000 1.332 136 F HN 0.056 nan 8.300 nan 0.000 0.638 137 I N 4.296 124.836 120.570 -0.049 0.000 2.366 137 I HA 0.006 4.176 4.170 0.000 0.000 0.302 137 I C 0.925 177.026 176.117 -0.026 0.000 1.194 137 I CA -0.695 60.575 61.300 -0.050 0.000 1.667 137 I CB -1.456 36.496 38.000 -0.080 0.000 1.501 137 I HN 0.644 nan 8.210 nan 0.000 0.776 138 E N 4.107 124.325 120.200 0.030 0.000 2.425 138 E HA 0.378 4.728 4.350 0.000 0.000 0.258 138 E C -0.699 175.955 176.600 0.089 0.000 1.151 138 E CA -0.461 55.953 56.400 0.023 0.000 0.958 138 E CB 1.106 30.845 29.700 0.065 0.000 0.968 138 E HN 0.179 nan 8.360 nan 0.000 0.451 139 V N 0.657 120.689 119.914 0.197 0.000 3.130 139 V HA 0.192 4.312 4.120 0.000 0.000 0.310 139 V C -0.968 175.250 176.094 0.207 0.000 1.158 139 V CA -0.802 61.647 62.300 0.248 0.000 1.029 139 V CB 2.092 34.173 31.823 0.430 0.000 1.057 139 V HN 0.953 nan 8.190 nan 0.000 0.436 140 D N 0.555 121.027 120.400 0.120 0.000 2.210 140 D HA 0.482 5.122 4.640 0.000 0.000 0.249 140 D C -0.048 176.285 176.300 0.056 0.000 1.078 140 D CA -0.334 53.714 54.000 0.080 0.000 0.875 140 D CB 1.947 42.773 40.800 0.043 0.000 1.175 140 D HN 0.132 nan 8.370 nan 0.000 0.440 141 V N 1.822 121.768 119.914 0.052 0.000 3.548 141 V HA -0.033 4.087 4.120 0.000 0.000 0.279 141 V C 1.842 177.944 176.094 0.012 0.000 1.446 141 V CA 0.554 62.864 62.300 0.017 0.000 1.023 141 V CB 0.006 31.848 31.823 0.032 0.000 0.820 141 V HN 0.769 nan 8.190 nan 0.000 0.438 142 S N 1.160 116.873 115.700 0.021 0.000 2.571 142 S HA -0.061 4.409 4.470 0.000 0.000 0.245 142 S C 1.551 176.155 174.600 0.006 0.000 0.976 142 S CA 1.306 59.515 58.200 0.015 0.000 0.954 142 S CB -0.236 62.975 63.200 0.017 0.000 0.756 142 S HN 0.634 nan 8.310 nan 0.000 0.535 143 G N 0.170 108.970 108.800 0.001 0.000 3.274 143 G HA2 0.366 4.326 3.960 0.000 0.000 0.250 143 G HA3 0.366 4.326 3.960 0.000 0.000 0.250 143 G C -0.024 174.871 174.900 -0.009 0.000 1.024 143 G CA -0.399 44.699 45.100 -0.004 0.000 0.840 143 G HN 0.347 nan 8.290 nan 0.000 0.522 144 L N 2.378 123.593 121.223 -0.013 0.000 2.433 144 L HA 0.327 4.667 4.340 0.000 0.000 0.284 144 L C 0.560 177.423 176.870 -0.010 0.000 1.120 144 L CA -0.479 54.350 54.840 -0.018 0.000 0.879 144 L CB -0.035 42.004 42.059 -0.033 0.000 1.232 144 L HN 0.221 nan 8.230 nan 0.000 0.454 145 E N 2.386 122.582 120.200 -0.007 0.000 2.425 145 E HA 0.012 4.362 4.350 0.000 0.000 0.258 145 E C 1.419 178.017 176.600 -0.003 0.000 1.151 145 E CA -0.012 56.386 56.400 -0.003 0.000 0.958 145 E CB 0.721 30.421 29.700 -0.001 0.000 0.968 145 E HN 0.454 nan 8.360 nan 0.000 0.451 146 I N 0.220 120.789 120.570 -0.001 0.000 2.044 146 I HA -0.154 4.016 4.170 0.000 0.000 0.234 146 I C 1.713 177.829 176.117 -0.001 0.000 1.031 146 I CA 1.740 63.040 61.300 -0.001 0.000 1.305 146 I CB -1.353 36.647 38.000 0.001 0.000 1.026 146 I HN 0.518 nan 8.210 nan 0.000 0.392 147 G N 1.586 110.387 108.800 0.001 0.000 2.620 147 G HA2 -0.160 3.800 3.960 0.000 0.000 0.180 147 G HA3 -0.160 3.800 3.960 0.000 0.000 0.180 147 G C -0.369 174.533 174.900 0.003 0.000 1.545 147 G CA 0.781 45.882 45.100 0.001 0.000 0.866 147 G HN 0.796 nan 8.290 nan 0.000 0.432 148 D N -0.495 119.909 120.400 0.007 0.000 2.908 148 D HA 0.260 4.900 4.640 0.000 0.000 0.215 148 D C -0.355 175.953 176.300 0.014 0.000 1.095 148 D CA 0.608 54.616 54.000 0.014 0.000 0.812 148 D CB 0.248 41.057 40.800 0.015 0.000 1.180 148 D HN 0.175 nan 8.370 nan 0.000 0.512 149 S N 1.131 116.848 115.700 0.029 0.000 2.541 149 S HA 0.346 4.816 4.470 0.000 0.000 0.271 149 S C -0.120 174.515 174.600 0.059 0.000 1.133 149 S CA -1.161 57.053 58.200 0.022 0.000 0.876 149 S CB 1.396 64.597 63.200 0.002 0.000 1.105 149 S HN 0.736 nan 8.310 nan 0.000 0.470 150 L N 3.106 124.334 121.223 0.008 0.000 2.456 150 L HA 0.243 4.583 4.340 0.000 0.000 0.291 150 L C 0.110 177.025 176.870 0.075 0.000 1.299 150 L CA 1.019 55.845 54.840 -0.023 0.000 0.822 150 L CB 0.145 42.164 42.059 -0.065 0.000 1.070 150 L HN 1.119 nan 8.230 nan 0.000 0.576 151 H N 0.385 119.438 119.070 -0.028 0.000 2.873 151 H HA 0.563 5.119 4.556 0.000 0.000 0.252 151 H C -0.267 175.061 175.328 0.000 0.000 1.488 151 H CA -0.136 55.904 56.048 -0.014 0.000 1.151 151 H CB -0.371 29.387 29.762 -0.007 0.000 1.808 151 H HN 1.515 nan 8.280 nan 0.000 0.620 152 A N -0.361 122.657 122.820 0.330 0.000 6.069 152 A HA -0.139 4.181 4.320 0.000 0.000 0.278 152 A C 1.262 178.874 177.584 0.048 0.000 2.017 152 A CA 1.809 53.956 52.037 0.184 0.000 0.717 152 A CB -2.116 16.904 19.000 0.032 0.000 1.159 152 A HN 1.784 nan 8.150 nan 0.000 0.378 153 S N 0.034 115.742 115.700 0.015 0.000 2.573 153 S HA 0.319 4.789 4.470 0.000 0.000 0.244 153 S C -0.110 174.476 174.600 -0.022 0.000 0.984 153 S CA 0.701 58.900 58.200 -0.002 0.000 1.001 153 S CB -0.775 62.424 63.200 -0.001 0.000 0.788 153 S HN 0.509 nan 8.310 nan 0.000 0.456 154 D N 2.982 123.350 120.400 -0.052 0.000 2.745 154 D HA 0.233 4.873 4.640 0.000 0.000 0.229 154 D C 0.318 176.597 176.300 -0.036 0.000 1.088 154 D CA 0.228 54.191 54.000 -0.061 0.000 1.054 154 D CB -0.312 40.419 40.800 -0.115 0.000 1.132 154 D HN 0.633 nan 8.370 nan 0.000 0.464 155 L N -2.727 118.487 121.223 -0.015 0.000 2.194 155 L HA 0.676 5.016 4.340 0.000 0.000 0.248 155 L C -0.258 176.614 176.870 0.004 0.000 1.071 155 L CA -1.411 53.432 54.840 0.005 0.000 0.901 155 L CB 1.334 43.408 42.059 0.026 0.000 1.497 155 L HN -0.417 nan 8.230 nan 0.000 0.442 156 K N 1.370 121.778 120.400 0.014 0.000 2.183 156 K HA 0.465 4.785 4.320 0.000 0.000 0.272 156 K C -1.304 175.296 176.600 -0.001 0.000 1.113 156 K CA -0.132 56.160 56.287 0.008 0.000 0.949 156 K CB -0.573 31.937 32.500 0.018 0.000 1.365 156 K HN 0.512 nan 8.250 nan 0.000 0.420 157 L N 6.861 128.078 121.223 -0.009 0.000 2.315 157 L HA 0.364 4.704 4.340 0.000 0.000 0.278 157 L C -2.089 174.768 176.870 -0.021 0.000 1.088 157 L CA -1.897 52.932 54.840 -0.018 0.000 0.899 157 L CB 0.351 42.399 42.059 -0.020 0.000 1.277 157 L HN 0.453 nan 8.230 nan 0.000 0.431 158 P HA -0.053 nan 4.420 nan 0.000 0.265 158 P C -2.314 174.970 177.300 -0.027 0.000 1.167 158 P CA -0.563 62.520 63.100 -0.027 0.000 0.760 158 P CB -0.270 31.406 31.700 -0.039 0.000 0.783 159 P HA -0.035 nan 4.420 nan 0.000 0.255 159 P C 0.969 178.254 177.300 -0.025 0.000 1.161 159 P CA 1.942 65.029 63.100 -0.021 0.000 0.768 159 P CB -0.246 31.443 31.700 -0.018 0.000 0.746 160 G N 1.777 110.564 108.800 -0.023 0.000 2.255 160 G HA2 -0.193 3.767 3.960 0.000 0.000 0.196 160 G HA3 -0.193 3.767 3.960 0.000 0.000 0.196 160 G C 0.069 174.954 174.900 -0.026 0.000 0.998 160 G CA -0.373 44.712 45.100 -0.024 0.000 0.656 160 G HN 0.466 nan 8.290 nan 0.000 0.490 161 V N 3.335 123.232 119.914 -0.028 0.000 2.229 161 V HA 0.297 4.417 4.120 0.000 0.000 0.245 161 V C 0.647 176.725 176.094 -0.026 0.000 1.243 161 V CA 0.514 62.795 62.300 -0.031 0.000 1.176 161 V CB -0.018 31.784 31.823 -0.035 0.000 1.323 161 V HN 0.537 nan 8.190 nan 0.000 0.499 162 E N 5.184 125.371 120.200 -0.022 0.000 2.069 162 E HA 0.327 4.677 4.350 0.000 0.000 0.254 162 E C 0.531 177.119 176.600 -0.021 0.000 1.088 162 E CA -0.454 55.936 56.400 -0.018 0.000 1.017 162 E CB 0.656 30.350 29.700 -0.011 0.000 1.226 162 E HN 0.705 nan 8.360 nan 0.000 0.458 163 L N 0.003 121.208 121.223 -0.030 0.000 2.148 163 L HA 0.312 4.652 4.340 0.000 0.000 0.167 163 L C 0.391 177.238 176.870 -0.038 0.000 0.879 163 L CA 0.028 54.841 54.840 -0.044 0.000 1.032 163 L CB -0.089 41.940 42.059 -0.050 0.000 1.250 163 L HN 0.360 nan 8.230 nan 0.000 0.497 164 A N -1.074 121.717 122.820 -0.049 0.000 2.881 164 A HA 0.562 4.882 4.320 0.000 0.000 0.265 164 A C -0.264 177.299 177.584 -0.037 0.000 1.297 164 A CA -0.270 51.745 52.037 -0.036 0.000 0.989 164 A CB -0.199 18.779 19.000 -0.037 0.000 1.421 164 A HN 0.448 nan 8.150 nan 0.000 0.688 165 V N -0.146 119.759 119.914 -0.015 0.000 5.190 165 V HA 0.473 4.593 4.120 0.000 0.000 0.160 165 V C 1.662 177.771 176.094 0.024 0.000 0.952 165 V CA 1.011 63.316 62.300 0.010 0.000 1.434 165 V CB 0.912 32.744 31.823 0.015 0.000 2.359 165 V HN 0.613 nan 8.190 nan 0.000 0.356 166 S N -0.705 115.014 115.700 0.032 0.000 3.624 166 S HA 0.247 4.717 4.470 0.000 0.000 0.244 166 S C -2.103 172.514 174.600 0.029 0.000 1.115 166 S CA 0.120 58.340 58.200 0.034 0.000 0.820 166 S CB -0.408 62.821 63.200 0.049 0.000 0.964 166 S HN 0.655 nan 8.310 nan 0.000 0.508 167 P HA 0.566 nan 4.420 nan 0.000 0.283 167 P C -0.454 176.900 177.300 0.090 0.000 1.412 167 P CA 0.312 63.440 63.100 0.047 0.000 0.912 167 P CB 1.621 33.335 31.700 0.023 0.000 1.132 168 E N 1.761 122.035 120.200 0.124 0.000 2.701 168 E HA -0.021 4.329 4.350 0.000 0.000 0.201 168 E C 0.230 176.931 176.600 0.169 0.000 0.961 168 E CA 0.045 56.559 56.400 0.189 0.000 1.659 168 E CB -0.691 29.062 29.700 0.089 0.000 1.970 168 E HN 0.176 nan 8.360 nan 0.000 1.021 169 E N 2.148 122.410 120.200 0.104 0.000 3.298 169 E HA -0.067 4.283 4.350 0.000 0.000 0.224 169 E C -0.789 175.890 176.600 0.131 0.000 1.033 169 E CA 0.625 57.081 56.400 0.093 0.000 0.929 169 E CB -0.646 29.125 29.700 0.118 0.000 0.920 169 E HN 0.189 nan 8.360 nan 0.000 0.564 170 T N 6.593 121.178 114.554 0.051 0.000 2.666 170 T HA -0.031 4.319 4.350 0.000 0.000 0.265 170 T C 1.622 176.396 174.700 0.124 0.000 1.009 170 T CA 0.578 62.718 62.100 0.066 0.000 1.238 170 T CB -0.358 68.476 68.868 -0.057 0.000 0.969 170 T HN 0.549 nan 8.240 nan 0.000 0.515 171 I N 0.576 121.240 120.570 0.157 0.000 2.716 171 I HA 0.461 4.631 4.170 0.000 0.000 0.259 171 I C 0.972 177.134 176.117 0.075 0.000 1.172 171 I CA -0.048 61.344 61.300 0.154 0.000 1.478 171 I CB -0.092 37.976 38.000 0.113 0.000 1.104 171 I HN 0.581 nan 8.210 nan 0.000 0.439 172 A N 0.522 123.349 122.820 0.011 0.000 2.567 172 A HA 0.875 5.195 4.320 0.000 0.000 0.291 172 A C -1.462 176.090 177.584 -0.054 0.000 1.048 172 A CA -0.053 51.935 52.037 -0.081 0.000 0.661 172 A CB 0.794 19.607 19.000 -0.313 0.000 1.288 172 A HN 0.573 nan 8.150 nan 0.000 0.424 173 A N -0.440 122.341 122.820 -0.065 0.000 2.608 173 A HA 0.729 5.049 4.320 0.000 0.000 0.292 173 A C -1.717 175.843 177.584 -0.040 0.000 1.066 173 A CA -0.334 51.681 52.037 -0.037 0.000 0.676 173 A CB 1.112 20.104 19.000 -0.013 0.000 1.277 173 A HN 1.809 nan 8.150 nan 0.000 0.413 174 V N 1.645 121.543 119.914 -0.027 0.000 2.409 174 V HA 0.633 4.753 4.120 0.000 0.000 0.291 174 V C -0.043 176.046 176.094 -0.009 0.000 1.020 174 V CA -0.185 62.103 62.300 -0.020 0.000 0.848 174 V CB 1.282 33.092 31.823 -0.020 0.000 0.990 174 V HN 1.372 nan 8.190 nan 0.000 0.430 175 V N 4.153 124.064 119.914 -0.005 0.000 3.113 175 V HA 0.803 4.923 4.120 0.000 0.000 0.316 175 V C -2.531 173.564 176.094 0.001 0.000 1.125 175 V CA -2.405 59.894 62.300 -0.001 0.000 1.026 175 V CB 2.024 33.847 31.823 -0.001 0.000 1.080 175 V HN 0.645 nan 8.190 nan 0.000 0.444 176 P HA 0.342 nan 4.420 nan 0.000 0.274 176 P C -2.465 174.838 177.300 0.005 0.000 1.260 176 P CA -0.634 62.468 63.100 0.003 0.000 0.793 176 P CB -0.244 31.457 31.700 0.003 0.000 1.048 177 P HA 0.227 nan 4.420 nan 0.000 0.333 177 P C -0.427 176.877 177.300 0.006 0.000 1.315 177 P CA 0.054 63.158 63.100 0.007 0.000 0.746 177 P CB 0.620 32.324 31.700 0.007 0.000 1.575 178 E N 0.442 120.646 120.200 0.007 0.000 2.546 178 E HA 0.200 4.550 4.350 0.000 0.000 0.227 178 E C -0.780 175.823 176.600 0.005 0.000 1.009 178 E CA -0.374 56.030 56.400 0.006 0.000 0.813 178 E CB -0.042 29.662 29.700 0.007 0.000 1.269 178 E HN 0.293 nan 8.360 nan 0.000 0.432 179 D N 1.357 121.760 120.400 0.005 0.000 2.417 179 D HA -0.017 4.623 4.640 0.000 0.000 0.250 179 D C 1.326 177.628 176.300 0.004 0.000 1.166 179 D CA -0.058 53.944 54.000 0.004 0.000 0.881 179 D CB 1.401 42.203 40.800 0.004 0.000 1.164 179 D HN 0.003 nan 8.370 nan 0.000 0.467 180 V N 3.925 123.841 119.914 0.004 0.000 2.380 180 V HA -0.188 3.932 4.120 0.000 0.000 0.251 180 V C 0.896 176.992 176.094 0.003 0.000 1.063 180 V CA 1.402 63.705 62.300 0.004 0.000 1.055 180 V CB -0.427 31.399 31.823 0.004 0.000 0.657 180 V HN 0.610 nan 8.190 nan 0.000 0.455 181 E N 1.508 121.709 120.200 0.003 0.000 2.406 181 E HA 0.060 4.410 4.350 0.000 0.000 0.247 181 E C 0.178 176.780 176.600 0.003 0.000 1.160 181 E CA 0.487 56.889 56.400 0.003 0.000 0.950 181 E CB 0.422 30.123 29.700 0.003 0.000 0.993 181 E HN 0.454 nan 8.360 nan 0.000 0.472 182 K N 0.952 121.354 120.400 0.002 0.000 2.089 182 K HA 0.322 4.642 4.320 0.000 0.000 0.314 182 K C 0.316 176.917 176.600 0.002 0.000 0.972 182 K CA -0.863 55.425 56.287 0.002 0.000 0.664 182 K CB -0.049 32.453 32.500 0.002 0.000 3.511 182 K HN 0.311 nan 8.250 nan 0.000 1.238 183 L N 0.321 121.545 121.223 0.002 0.000 0.597 183 L HA -0.256 4.084 4.340 0.000 0.000 0.356 183 L C -0.428 176.443 176.870 0.001 0.000 1.000 183 L CA 1.542 56.383 54.840 0.002 0.000 1.223 183 L CB -0.897 41.163 42.059 0.002 0.000 0.012 183 L HN 0.923 nan 8.230 nan 0.000 0.096 184 A N 1.554 124.375 122.820 0.001 0.000 6.075 184 A HA 0.796 5.116 4.320 0.000 0.000 0.142 184 A C -0.178 177.406 177.584 0.001 0.000 0.950 184 A CA 0.706 52.743 52.037 0.001 0.000 1.278 184 A CB 0.608 19.609 19.000 0.001 0.000 2.412 184 A HN 1.317 nan 8.150 nan 0.000 1.145 185 E N -2.421 117.779 120.200 0.001 0.000 6.034 185 E HA -0.031 4.319 4.350 0.000 0.000 0.553 185 E C 0.149 176.749 176.600 0.000 0.000 1.578 185 E CA 0.604 57.004 56.400 0.001 0.000 3.050 185 E CB -1.314 28.387 29.700 0.001 0.000 0.781 185 E HN 0.921 nan 8.360 nan 0.000 0.262 186 E N -2.143 118.058 120.200 0.000 0.000 5.229 186 E HA -0.358 3.992 4.350 0.000 0.000 0.167 186 E C 0.285 176.885 176.600 0.000 0.000 1.240 186 E CA 2.055 58.456 56.400 0.000 0.000 2.124 186 E CB -0.926 28.774 29.700 0.000 0.000 1.848 186 E HN 0.921 nan 8.360 nan 0.000 0.388 187 A N 0.000 122.820 122.820 0.000 0.000 2.254 187 A HA 0.000 4.320 4.320 0.000 0.000 0.244 187 A CA 0.000 nan 52.037 nan 0.000 0.836 187 A CB 0.000 19.000 19.000 0.000 0.000 0.831 187 A HN 0.000 nan 8.150 nan 0.000 0.486