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 1km0_1_A DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ANFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IESIKDLLIP EDPAANKARK EAELAAA 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.035 176.300 -0.443 0.000 1.140 9 M CA 0.000 55.048 55.300 -0.419 0.000 0.988 9 M CB 0.000 32.326 32.600 -0.457 0.000 1.302 10 D N 2.011 122.297 120.400 -0.191 0.000 2.492 10 D HA 0.578 5.219 4.640 0.001 0.000 0.248 10 D C -1.664 174.660 176.300 0.042 0.000 1.101 10 D CA -0.206 53.783 54.000 -0.018 0.000 0.840 10 D CB 2.702 43.511 40.800 0.015 0.000 1.209 10 D HN 0.569 nan 8.370 nan 0.000 0.524 11 V N 5.426 125.444 119.914 0.175 0.000 2.370 11 V HA 0.219 4.340 4.120 0.001 0.000 0.279 11 V C 0.888 177.057 176.094 0.125 0.000 1.029 11 V CA -0.649 61.752 62.300 0.168 0.000 0.870 11 V CB 1.292 33.281 31.823 0.276 0.000 0.984 11 V HN 0.634 nan 8.190 nan 0.000 0.451 12 M N 5.763 125.414 119.600 0.086 0.000 2.284 12 M HA 0.100 4.581 4.480 0.001 0.000 0.351 12 M C 1.002 177.349 176.300 0.078 0.000 1.443 12 M CA 0.693 56.036 55.300 0.071 0.000 1.031 12 M CB -0.284 32.348 32.600 0.055 0.000 1.893 12 M HN 0.833 nan 8.290 nan 0.000 0.456 13 N N 3.313 122.057 118.700 0.072 0.000 2.815 13 N HA -0.236 4.505 4.740 0.001 0.000 0.247 13 N C -0.514 175.032 175.510 0.060 0.000 1.030 13 N CA 1.485 54.575 53.050 0.067 0.000 0.881 13 N CB -0.915 37.621 38.487 0.081 0.000 1.134 13 N HN 0.913 nan 8.380 nan 0.000 0.582 14 R N -2.377 118.168 120.500 0.076 0.000 3.758 14 R HA -0.215 4.126 4.340 0.001 0.000 0.299 14 R C -0.366 175.966 176.300 0.054 0.000 1.182 14 R CA 1.108 57.251 56.100 0.072 0.000 0.809 14 R CB -1.793 28.532 30.300 0.041 0.000 1.249 14 R HN 0.325 nan 8.270 nan 0.000 0.497 15 L N 0.703 121.962 121.223 0.061 0.000 2.381 15 L HA 0.580 4.921 4.340 0.001 0.000 0.274 15 L C -0.593 176.308 176.870 0.051 0.000 0.988 15 L CA -0.643 54.223 54.840 0.044 0.000 0.824 15 L CB 1.662 43.741 42.059 0.032 0.000 1.263 15 L HN 0.097 nan 8.230 nan 0.000 0.410 16 I N 5.416 126.010 120.570 0.039 0.000 2.378 16 I HA 0.328 4.499 4.170 0.001 0.000 0.291 16 I C -0.789 175.344 176.117 0.026 0.000 0.992 16 I CA -0.884 60.435 61.300 0.032 0.000 1.154 16 I CB 1.894 39.903 38.000 0.016 0.000 1.315 16 I HN 0.498 nan 8.210 nan 0.000 0.448 17 L N 7.047 128.290 121.223 0.034 0.000 2.319 17 L HA 0.538 4.879 4.340 0.001 0.000 0.280 17 L C 0.252 177.154 176.870 0.054 0.000 1.099 17 L CA 0.150 55.022 54.840 0.053 0.000 0.828 17 L CB 0.965 43.061 42.059 0.061 0.000 1.150 17 L HN 0.689 nan 8.230 nan 0.000 0.442 18 A N 6.264 129.135 122.820 0.085 0.000 2.391 18 A HA 0.463 4.784 4.320 0.001 0.000 0.316 18 A C -0.040 177.626 177.584 0.137 0.000 1.381 18 A CA -0.517 51.569 52.037 0.082 0.000 0.998 18 A CB -0.207 18.853 19.000 0.100 0.000 1.147 18 A HN 0.753 nan 8.150 nan 0.000 0.545 19 M N 3.174 122.786 119.600 0.020 0.000 2.664 19 M HA 0.250 4.730 4.480 0.001 0.000 0.332 19 M C -0.688 175.489 176.300 -0.205 0.000 1.354 19 M CA -0.819 54.436 55.300 -0.075 0.000 1.399 19 M CB -0.459 32.132 32.600 -0.014 0.000 1.224 19 M HN 0.509 nan 8.290 nan 0.000 0.479 20 D N 3.452 123.624 120.400 -0.380 0.000 2.388 20 D HA 0.171 4.812 4.640 0.001 0.000 0.221 20 D C 0.229 176.258 176.300 -0.451 0.000 1.133 20 D CA 0.152 53.971 54.000 -0.303 0.000 0.831 20 D CB 0.183 40.958 40.800 -0.041 0.000 0.962 20 D HN 0.483 nan 8.370 nan 0.000 0.502 21 L N 0.122 120.974 121.223 -0.617 0.000 2.476 21 L HA 0.179 4.520 4.340 0.001 0.000 0.264 21 L C 1.553 178.327 176.870 -0.160 0.000 1.224 21 L CA 0.146 54.763 54.840 -0.372 0.000 0.821 21 L CB 0.649 42.540 42.059 -0.280 0.000 1.101 21 L HN -0.192 nan 8.230 nan 0.000 0.488 22 M N 1.386 120.940 119.600 -0.078 0.000 2.405 22 M HA 0.154 4.634 4.480 0.001 0.000 0.292 22 M C -0.658 175.637 176.300 -0.008 0.000 1.111 22 M CA -0.118 55.161 55.300 -0.035 0.000 0.979 22 M CB 0.010 32.598 32.600 -0.020 0.000 1.426 22 M HN 0.663 nan 8.290 nan 0.000 0.509 23 N N -1.065 117.635 118.700 0.001 0.000 2.260 23 N HA 0.321 5.062 4.740 0.001 0.000 0.293 23 N C 0.149 175.688 175.510 0.049 0.000 1.058 23 N CA -0.926 52.138 53.050 0.023 0.000 0.824 23 N CB 1.295 39.795 38.487 0.021 0.000 1.551 23 N HN -0.038 nan 8.380 nan 0.000 0.475 24 R N 1.192 121.731 120.500 0.065 0.000 2.096 24 R HA -0.203 4.138 4.340 0.001 0.000 0.240 24 R C 0.283 176.644 176.300 0.101 0.000 1.139 24 R CA 2.153 58.317 56.100 0.106 0.000 0.952 24 R CB -0.352 30.001 30.300 0.089 0.000 0.854 24 R HN 0.709 nan 8.270 nan 0.000 0.436 25 D N 0.474 120.913 120.400 0.065 0.000 2.104 25 D HA -0.161 4.480 4.640 0.001 0.000 0.194 25 D C 1.532 177.868 176.300 0.060 0.000 0.994 25 D CA 1.415 55.447 54.000 0.054 0.000 0.830 25 D CB -0.415 40.407 40.800 0.038 0.000 0.959 25 D HN 0.327 nan 8.370 nan 0.000 0.452 26 D N 0.548 120.982 120.400 0.056 0.000 2.117 26 D HA -0.070 4.570 4.640 0.001 0.000 0.198 26 D C 2.055 178.398 176.300 0.072 0.000 0.982 26 D CA 1.157 55.190 54.000 0.054 0.000 0.828 26 D CB -0.305 40.518 40.800 0.038 0.000 0.967 26 D HN 0.126 nan 8.370 nan 0.000 0.464 27 A N 0.786 123.666 122.820 0.099 0.000 1.902 27 A HA -0.125 4.195 4.320 0.001 0.000 0.217 27 A C 2.400 180.121 177.584 0.229 0.000 1.181 27 A CA 0.969 53.115 52.037 0.182 0.000 0.623 27 A CB -0.790 18.364 19.000 0.257 0.000 0.818 27 A HN 0.197 nan 8.150 nan 0.000 0.443 28 L N -1.265 120.058 121.223 0.166 0.000 2.093 28 L HA -0.128 4.213 4.340 0.001 0.000 0.208 28 L C 2.791 179.720 176.870 0.099 0.000 1.085 28 L CA 1.485 56.370 54.840 0.076 0.000 0.755 28 L CB -0.432 41.644 42.059 0.029 0.000 0.904 28 L HN 0.462 nan 8.230 nan 0.000 0.435 29 R N 0.096 120.641 120.500 0.075 0.000 2.070 29 R HA -0.142 4.199 4.340 0.001 0.000 0.233 29 R C 2.223 178.549 176.300 0.043 0.000 1.137 29 R CA 1.673 57.809 56.100 0.060 0.000 0.945 29 R CB -0.219 30.111 30.300 0.051 0.000 0.845 29 R HN 0.131 nan 8.270 nan 0.000 0.430 30 V N 0.638 120.582 119.914 0.049 0.000 2.343 30 V HA -0.226 3.894 4.120 0.001 0.000 0.247 30 V C 2.262 178.351 176.094 -0.009 0.000 1.051 30 V CA 2.325 64.653 62.300 0.046 0.000 1.036 30 V CB -0.600 31.275 31.823 0.086 0.000 0.654 30 V HN 0.495 nan 8.190 nan 0.000 0.451 31 T N 0.356 114.872 114.554 -0.064 0.000 2.788 31 T HA -0.117 4.234 4.350 0.001 0.000 0.268 31 T C 1.907 176.321 174.700 -0.476 0.000 1.044 31 T CA 1.496 63.426 62.100 -0.283 0.000 1.139 31 T CB -0.628 67.984 68.868 -0.426 0.000 0.867 31 T HN 0.620 nan 8.240 nan 0.000 0.454 32 G N 1.243 109.870 108.800 -0.288 0.000 2.432 32 G HA2 -0.167 3.793 3.960 0.001 0.000 0.219 32 G HA3 -0.167 3.793 3.960 0.001 0.000 0.219 32 G C 1.415 176.278 174.900 -0.061 0.000 1.135 32 G CA 0.472 45.507 45.100 -0.107 0.000 0.767 32 G HN 0.522 nan 8.290 nan 0.000 0.550 33 E N -0.213 119.971 120.200 -0.026 0.000 2.274 33 E HA -0.032 4.319 4.350 0.001 0.000 0.194 33 E C 2.377 179.014 176.600 0.063 0.000 0.996 33 E CA 1.099 57.514 56.400 0.025 0.000 0.840 33 E CB 0.097 29.824 29.700 0.045 0.000 0.772 33 E HN 0.515 nan 8.360 nan 0.000 0.491 34 V N -0.813 119.120 119.914 0.031 0.000 3.528 34 V HA 0.132 4.252 4.120 0.001 0.000 0.294 34 V C 1.751 177.878 176.094 0.055 0.000 1.404 34 V CA 0.020 62.412 62.300 0.153 0.000 1.065 34 V CB 0.192 32.089 31.823 0.123 0.000 0.904 34 V HN 0.053 nan 8.190 nan 0.000 0.435 35 R N 3.033 123.463 120.500 -0.115 0.000 2.200 35 R HA -0.163 4.177 4.340 0.001 0.000 0.234 35 R C 1.747 177.971 176.300 -0.126 0.000 1.127 35 R CA 2.045 58.048 56.100 -0.161 0.000 0.989 35 R CB -1.151 29.001 30.300 -0.247 0.000 0.869 35 R HN 0.764 nan 8.270 nan 0.000 0.459 36 E N -0.268 119.796 120.200 -0.226 0.000 2.347 36 E HA -0.183 4.168 4.350 0.001 0.000 0.196 36 E C 0.790 177.151 176.600 -0.398 0.000 1.008 36 E CA 0.844 57.034 56.400 -0.349 0.000 0.852 36 E CB -0.283 29.112 29.700 -0.508 0.000 0.783 36 E HN 0.642 nan 8.360 nan 0.000 0.505 37 Y N 1.260 121.547 120.300 -0.022 0.000 2.481 37 Y HA 0.299 4.849 4.550 0.001 0.000 0.258 37 Y C 1.252 177.147 175.900 -0.009 0.000 1.103 37 Y CA -0.544 57.549 58.100 -0.013 0.000 1.287 37 Y CB 0.495 38.947 38.460 -0.014 0.000 1.108 37 Y HN 0.097 nan 8.280 nan 0.000 0.529 38 I N -2.987 117.645 120.570 0.104 0.000 3.174 38 I HA 0.485 4.656 4.170 0.001 0.000 0.313 38 I C -0.536 175.599 176.117 0.031 0.000 1.155 38 I CA -0.932 60.410 61.300 0.069 0.000 0.977 38 I CB 2.541 40.578 38.000 0.061 0.000 1.248 38 I HN -0.119 nan 8.210 nan 0.000 0.453 39 D N 0.319 120.742 120.400 0.040 0.000 2.562 39 D HA 0.162 4.802 4.640 0.001 0.000 0.246 39 D C -0.443 175.885 176.300 0.045 0.000 1.347 39 D CA 0.019 54.041 54.000 0.037 0.000 0.800 39 D CB 0.647 41.469 40.800 0.036 0.000 1.111 39 D HN 0.575 nan 8.370 nan 0.000 0.508 40 T N 0.380 114.961 114.554 0.045 0.000 2.937 40 T HA 0.523 4.874 4.350 0.001 0.000 0.297 40 T C -0.826 173.894 174.700 0.034 0.000 0.991 40 T CA -0.509 61.616 62.100 0.043 0.000 0.990 40 T CB 2.378 71.276 68.868 0.050 0.000 0.991 40 T HN -0.107 nan 8.240 nan 0.000 0.440 41 V N 3.361 123.297 119.914 0.037 0.000 2.540 41 V HA 0.537 4.658 4.120 0.001 0.000 0.302 41 V C -0.093 175.982 176.094 -0.032 0.000 1.035 41 V CA -0.979 61.341 62.300 0.034 0.000 0.873 41 V CB 2.085 33.982 31.823 0.124 0.000 0.992 41 V HN 0.719 nan 8.190 nan 0.000 0.428 42 K N 4.719 125.084 120.400 -0.059 0.000 2.240 42 K HA 0.662 4.983 4.320 0.001 0.000 0.271 42 K C -1.222 175.295 176.600 -0.139 0.000 1.018 42 K CA -0.439 55.774 56.287 -0.122 0.000 0.874 42 K CB 0.938 33.367 32.500 -0.118 0.000 1.098 42 K HN 0.623 nan 8.250 nan 0.000 0.458 43 I N 3.411 123.860 120.570 -0.202 0.000 2.404 43 I HA 0.381 4.552 4.170 0.001 0.000 0.293 43 I C 0.533 176.560 176.117 -0.151 0.000 0.992 43 I CA -0.622 60.552 61.300 -0.210 0.000 1.149 43 I CB 1.997 39.817 38.000 -0.299 0.000 1.315 43 I HN 0.763 nan 8.210 nan 0.000 0.446 44 G N 3.452 112.215 108.800 -0.061 0.000 3.075 44 G HA2 0.307 4.268 3.960 0.001 0.000 0.253 44 G HA3 0.307 4.268 3.960 0.001 0.000 0.253 44 G C 0.065 175.006 174.900 0.068 0.000 1.353 44 G CA -0.246 44.859 45.100 0.009 0.000 1.051 44 G HN 0.581 nan 8.290 nan 0.000 0.553 45 Y N 0.296 120.640 120.300 0.073 0.000 2.352 45 Y HA -0.024 4.527 4.550 0.001 0.000 0.292 45 Y C -0.047 175.820 175.900 -0.055 0.000 1.136 45 Y CA 0.689 58.746 58.100 -0.071 0.000 1.227 45 Y CB -0.426 37.947 38.460 -0.145 0.000 0.991 45 Y HN 0.310 nan 8.280 nan 0.000 0.545 46 P HA -0.213 nan 4.420 nan 0.000 0.215 46 P C 1.543 178.850 177.300 0.012 0.000 1.153 46 P CA 1.271 64.396 63.100 0.040 0.000 0.853 46 P CB 0.063 31.771 31.700 0.013 0.000 0.788 47 L N -1.138 120.083 121.223 -0.004 0.000 2.127 47 L HA -0.023 4.318 4.340 0.001 0.000 0.203 47 L C 2.139 179.013 176.870 0.006 0.000 1.080 47 L CA 1.561 56.386 54.840 -0.026 0.000 0.768 47 L CB -1.066 40.940 42.059 -0.088 0.000 0.924 47 L HN -0.220 nan 8.230 nan 0.000 0.444 48 V N -0.125 119.817 119.914 0.047 0.000 2.407 48 V HA -0.265 3.856 4.120 0.001 0.000 0.248 48 V C 2.453 178.574 176.094 0.044 0.000 1.055 48 V CA 1.805 64.148 62.300 0.071 0.000 1.049 48 V CB -0.482 31.433 31.823 0.153 0.000 0.662 48 V HN 0.398 nan 8.190 nan 0.000 0.455 49 L N -0.709 120.537 121.223 0.038 0.000 2.376 49 L HA -0.048 4.293 4.340 0.001 0.000 0.219 49 L C 2.327 179.187 176.870 -0.017 0.000 1.133 49 L CA 0.917 55.743 54.840 -0.022 0.000 0.816 49 L CB -0.347 41.674 42.059 -0.063 0.000 0.933 49 L HN 0.300 nan 8.230 nan 0.000 0.449 50 S N -0.949 114.751 115.700 -0.001 0.000 2.441 50 S HA 0.015 4.486 4.470 0.001 0.000 0.224 50 S C 1.564 176.168 174.600 0.006 0.000 1.043 50 S CA 0.539 58.738 58.200 -0.002 0.000 0.948 50 S CB 0.269 63.469 63.200 -0.000 0.000 0.810 50 S HN 0.348 nan 8.310 nan 0.000 0.504 51 E N 0.253 120.461 120.200 0.013 0.000 2.514 51 E HA 0.347 4.698 4.350 0.001 0.000 0.215 51 E C 0.797 177.412 176.600 0.026 0.000 0.946 51 E CA 0.295 56.709 56.400 0.023 0.000 1.038 51 E CB 1.004 30.727 29.700 0.037 0.000 1.069 51 E HN 0.407 nan 8.360 nan 0.000 0.503 52 G N 1.612 110.425 108.800 0.023 0.000 2.663 52 G HA2 -0.202 3.758 3.960 0.001 0.000 0.686 52 G HA3 -0.202 3.758 3.960 0.001 0.000 0.686 52 G C 0.565 175.491 174.900 0.044 0.000 1.246 52 G CA -0.193 44.923 45.100 0.026 0.000 0.795 52 G HN -0.077 nan 8.290 nan 0.000 0.627 53 M N 0.294 119.926 119.600 0.054 0.000 2.358 53 M HA -0.035 4.446 4.480 0.001 0.000 0.264 53 M C 1.830 178.170 176.300 0.066 0.000 1.064 53 M CA 1.604 56.953 55.300 0.081 0.000 1.093 53 M CB -0.904 31.750 32.600 0.090 0.000 1.401 53 M HN 0.611 nan 8.290 nan 0.000 0.440 54 D N 0.409 120.842 120.400 0.054 0.000 2.309 54 D HA -0.112 4.529 4.640 0.001 0.000 0.212 54 D C 1.775 178.117 176.300 0.069 0.000 0.968 54 D CA 0.631 54.664 54.000 0.055 0.000 0.882 54 D CB -0.256 40.571 40.800 0.045 0.000 0.918 54 D HN 0.282 nan 8.370 nan 0.000 0.503 55 I N 0.684 121.294 120.570 0.067 0.000 2.454 55 I HA -0.199 3.972 4.170 0.001 0.000 0.254 55 I C 1.960 178.127 176.117 0.084 0.000 1.156 55 I CA 0.809 62.164 61.300 0.091 0.000 1.433 55 I CB -0.029 37.992 38.000 0.035 0.000 1.082 55 I HN -0.046 nan 8.210 nan 0.000 0.432 56 I N 0.052 120.640 120.570 0.030 0.000 2.202 56 I HA -0.275 3.896 4.170 0.001 0.000 0.242 56 I C 2.565 178.746 176.117 0.106 0.000 1.091 56 I CA 1.314 62.626 61.300 0.021 0.000 1.368 56 I CB -0.656 37.348 38.000 0.007 0.000 1.058 56 I HN 0.239 nan 8.210 nan 0.000 0.410 57 A N 0.223 123.097 122.820 0.089 0.000 1.933 57 A HA -0.268 4.053 4.320 0.001 0.000 0.218 57 A C 2.281 179.922 177.584 0.095 0.000 1.175 57 A CA 1.937 54.024 52.037 0.082 0.000 0.628 57 A CB -0.642 18.393 19.000 0.058 0.000 0.814 57 A HN 0.513 nan 8.150 nan 0.000 0.444 58 E N -1.274 118.999 120.200 0.122 0.000 2.077 58 E HA -0.193 4.158 4.350 0.001 0.000 0.193 58 E C 1.623 178.285 176.600 0.103 0.000 0.989 58 E CA 1.279 57.737 56.400 0.097 0.000 0.800 58 E CB -0.250 29.526 29.700 0.125 0.000 0.746 58 E HN 0.539 nan 8.360 nan 0.000 0.452 59 F N 0.847 120.799 119.950 0.004 0.000 2.134 59 F HA -0.104 4.424 4.527 0.001 0.000 0.299 59 F C 2.595 178.429 175.800 0.058 0.000 1.097 59 F CA 1.417 59.466 58.000 0.082 0.000 1.264 59 F CB -0.465 38.652 39.000 0.195 0.000 1.001 59 F HN 0.012 nan 8.300 nan 0.000 0.479 60 R N 0.983 121.619 120.500 0.226 0.000 2.081 60 R HA -0.114 4.227 4.340 0.001 0.000 0.235 60 R C 2.112 178.433 176.300 0.034 0.000 1.131 60 R CA 1.513 57.691 56.100 0.129 0.000 0.960 60 R CB -0.444 29.914 30.300 0.097 0.000 0.856 60 R HN -0.038 nan 8.270 nan 0.000 0.436 61 K N 0.076 120.471 120.400 -0.010 0.000 2.032 61 K HA -0.163 4.158 4.320 0.001 0.000 0.209 61 K C 2.207 178.711 176.600 -0.160 0.000 1.048 61 K CA 1.660 57.908 56.287 -0.065 0.000 0.927 61 K CB -0.295 32.168 32.500 -0.062 0.000 0.712 61 K HN 0.071 nan 8.250 nan 0.000 0.441 62 R N -0.070 120.232 120.500 -0.331 0.000 2.066 62 R HA -0.039 4.302 4.340 0.001 0.000 0.232 62 R C 1.970 177.899 176.300 -0.618 0.000 1.131 62 R CA 1.619 57.334 56.100 -0.642 0.000 0.955 62 R CB -0.217 29.340 30.300 -1.239 0.000 0.851 62 R HN 0.173 nan 8.270 nan 0.000 0.432 63 F N -2.262 117.648 119.950 -0.068 0.000 2.694 63 F HA 0.351 4.878 4.527 0.001 0.000 0.292 63 F C 1.602 177.394 175.800 -0.012 0.000 1.121 63 F CA 0.095 58.065 58.000 -0.050 0.000 1.352 63 F CB 0.579 39.540 39.000 -0.065 0.000 1.107 63 F HN 0.255 nan 8.300 nan 0.000 0.597 64 G N 0.512 109.400 108.800 0.147 0.000 2.189 64 G HA2 -0.329 3.632 3.960 0.001 0.000 0.267 64 G HA3 -0.329 3.632 3.960 0.001 0.000 0.267 64 G C 0.326 175.294 174.900 0.113 0.000 0.975 64 G CA 0.179 45.339 45.100 0.100 0.000 0.644 64 G HN 0.360 nan 8.290 nan 0.000 0.537 65 C N 0.394 119.794 119.300 0.167 0.000 2.649 65 C HA 0.566 5.027 4.460 0.001 0.000 0.377 65 C C 1.470 176.524 174.990 0.107 0.000 1.321 65 C CA -0.472 58.622 59.018 0.126 0.000 2.368 65 C CB 0.718 28.541 27.740 0.137 0.000 2.597 65 C HN 0.702 nan 8.230 nan 0.000 0.678 66 R N 1.544 122.087 120.500 0.071 0.000 2.539 66 R HA 0.419 4.760 4.340 0.001 0.000 0.275 66 R C -0.994 175.337 176.300 0.052 0.000 1.077 66 R CA -0.078 56.051 56.100 0.050 0.000 1.097 66 R CB 0.256 30.574 30.300 0.031 0.000 1.018 66 R HN 0.573 nan 8.270 nan 0.000 0.483 67 I N 6.168 126.757 120.570 0.033 0.000 2.418 67 I HA 0.319 4.490 4.170 0.001 0.000 0.287 67 I C -0.158 175.924 176.117 -0.059 0.000 1.008 67 I CA -0.761 60.537 61.300 -0.003 0.000 1.104 67 I CB 1.644 39.646 38.000 0.004 0.000 1.264 67 I HN 0.642 nan 8.210 nan 0.000 0.438 68 I N 4.986 125.482 120.570 -0.124 0.000 2.339 68 I HA 0.447 4.618 4.170 0.001 0.000 0.290 68 I C 0.505 176.438 176.117 -0.307 0.000 0.994 68 I CA -0.662 60.520 61.300 -0.197 0.000 1.191 68 I CB 1.932 39.762 38.000 -0.283 0.000 1.343 68 I HN 0.626 nan 8.210 nan 0.000 0.458 69 A N 5.292 127.849 122.820 -0.438 0.000 2.310 69 A HA 0.260 4.580 4.320 0.001 0.000 0.300 69 A C 0.087 177.214 177.584 -0.762 0.000 1.269 69 A CA -0.341 51.181 52.037 -0.859 0.000 0.909 69 A CB -0.079 18.087 19.000 -1.389 0.000 1.144 69 A HN 0.693 nan 8.150 nan 0.000 0.540 70 N N 3.333 121.731 118.700 -0.503 0.000 3.034 70 N HA 0.204 4.945 4.740 0.001 0.000 0.265 70 N C -0.273 175.179 175.510 -0.096 0.000 1.166 70 N CA -0.207 52.688 53.050 -0.258 0.000 1.081 70 N CB -0.486 37.904 38.487 -0.161 0.000 1.378 70 N HN 0.684 nan 8.380 nan 0.000 0.520 71 F N 1.082 120.797 119.950 -0.391 0.000 2.727 71 F HA 0.149 4.677 4.527 0.001 0.000 0.302 71 F C 0.794 176.533 175.800 -0.101 0.000 1.097 71 F CA -0.771 56.926 58.000 -0.504 0.000 1.330 71 F CB 0.426 39.157 39.000 -0.447 0.000 1.084 71 F HN 0.084 nan 8.300 nan 0.000 0.578 72 K N 1.142 121.577 120.400 0.058 0.000 3.177 72 K HA -0.190 4.131 4.320 0.001 0.000 0.266 72 K C -0.357 176.356 176.600 0.188 0.000 0.937 72 K CA 0.085 56.376 56.287 0.007 0.000 0.702 72 K CB -2.291 30.257 32.500 0.079 0.000 1.365 72 K HN 0.075 nan 8.250 nan 0.000 0.466 73 V N 0.246 120.257 119.914 0.162 0.000 2.539 73 V HA 0.092 4.213 4.120 0.001 0.000 0.300 73 V C 1.251 177.471 176.094 0.209 0.000 1.019 73 V CA 1.129 63.538 62.300 0.182 0.000 1.160 73 V CB 0.837 32.736 31.823 0.128 0.000 0.901 73 V HN 0.525 nan 8.190 nan 0.000 0.481 74 A N 3.833 126.764 122.820 0.185 0.000 3.339 74 A HA 0.419 4.739 4.320 0.001 0.000 0.219 74 A C -0.212 177.429 177.584 0.095 0.000 0.974 74 A CA -0.443 51.693 52.037 0.164 0.000 1.050 74 A CB 0.053 19.160 19.000 0.179 0.000 1.271 74 A HN 0.730 nan 8.150 nan 0.000 0.565 75 D N 0.039 120.487 120.400 0.081 0.000 2.666 75 D HA 0.543 5.183 4.640 0.001 0.000 0.252 75 D C 0.443 176.772 176.300 0.047 0.000 1.143 75 D CA -0.347 53.684 54.000 0.051 0.000 1.096 75 D CB 1.534 42.358 40.800 0.039 0.000 1.260 75 D HN 0.473 nan 8.370 nan 0.000 0.633 76 I N -1.872 118.718 120.570 0.033 0.000 3.004 76 I HA 0.230 4.401 4.170 0.001 0.000 0.287 76 I C -1.807 174.329 176.117 0.032 0.000 1.144 76 I CA -1.411 59.906 61.300 0.029 0.000 1.353 76 I CB 0.358 38.370 38.000 0.019 0.000 1.417 76 I HN 0.113 nan 8.210 nan 0.000 0.602 77 P HA -0.212 nan 4.420 nan 0.000 0.215 77 P C 1.123 178.441 177.300 0.030 0.000 1.163 77 P CA 1.872 64.992 63.100 0.032 0.000 0.894 77 P CB 0.079 31.795 31.700 0.027 0.000 0.791 78 E N -1.343 118.871 120.200 0.024 0.000 2.085 78 E HA -0.140 4.211 4.350 0.001 0.000 0.194 78 E C 1.976 178.589 176.600 0.022 0.000 0.994 78 E CA 1.785 58.198 56.400 0.022 0.000 0.801 78 E CB -1.218 28.492 29.700 0.016 0.000 0.743 78 E HN 0.258 nan 8.360 nan 0.000 0.453 79 T N 0.537 115.104 114.554 0.021 0.000 2.896 79 T HA -0.042 4.309 4.350 0.001 0.000 0.263 79 T C 1.494 176.211 174.700 0.028 0.000 1.050 79 T CA 0.943 63.055 62.100 0.020 0.000 1.140 79 T CB -0.224 68.653 68.868 0.015 0.000 0.877 79 T HN 0.063 nan 8.240 nan 0.000 0.457 80 N N 1.302 120.023 118.700 0.036 0.000 2.104 80 N HA -0.101 4.639 4.740 0.001 0.000 0.190 80 N C 1.804 177.336 175.510 0.036 0.000 1.024 80 N CA 1.055 54.131 53.050 0.044 0.000 0.853 80 N CB -0.278 38.241 38.487 0.053 0.000 1.008 80 N HN 0.540 nan 8.380 nan 0.000 0.424 81 E N 0.873 121.096 120.200 0.038 0.000 2.085 81 E HA -0.188 4.162 4.350 0.001 0.000 0.194 81 E C 1.433 178.053 176.600 0.034 0.000 0.994 81 E CA 1.145 57.570 56.400 0.043 0.000 0.801 81 E CB 0.095 29.821 29.700 0.043 0.000 0.743 81 E HN 0.324 nan 8.360 nan 0.000 0.453 82 K N 0.167 120.583 120.400 0.027 0.000 2.057 82 K HA -0.127 4.194 4.320 0.001 0.000 0.207 82 K C 2.255 178.864 176.600 0.015 0.000 1.049 82 K CA 1.443 57.743 56.287 0.022 0.000 0.931 82 K CB -0.153 32.357 32.500 0.017 0.000 0.714 82 K HN 0.231 nan 8.250 nan 0.000 0.440 83 I N 0.777 121.357 120.570 0.016 0.000 2.226 83 I HA -0.338 3.833 4.170 0.001 0.000 0.245 83 I C 2.398 178.492 176.117 -0.038 0.000 1.100 83 I CA 0.933 62.248 61.300 0.024 0.000 1.374 83 I CB -0.345 37.692 38.000 0.061 0.000 1.057 83 I HN 0.252 nan 8.210 nan 0.000 0.413 84 C N 0.430 119.673 119.300 -0.095 0.000 2.440 84 C HA -0.087 4.374 4.460 0.001 0.000 0.278 84 C C 2.901 177.727 174.990 -0.273 0.000 1.295 84 C CA 0.551 59.372 59.018 -0.328 0.000 1.738 84 C CB -1.160 26.474 27.740 -0.176 0.000 1.987 84 C HN 0.409 nan 8.230 nan 0.000 0.492 85 R N 1.103 121.591 120.500 -0.020 0.000 2.073 85 R HA -0.117 4.224 4.340 0.001 0.000 0.234 85 R C 2.432 178.763 176.300 0.053 0.000 1.134 85 R CA 1.697 57.844 56.100 0.079 0.000 0.952 85 R CB -0.573 29.773 30.300 0.077 0.000 0.850 85 R HN 0.542 nan 8.270 nan 0.000 0.433 86 A N 0.360 123.192 122.820 0.021 0.000 1.902 86 A HA -0.149 4.171 4.320 0.001 0.000 0.217 86 A C 2.180 179.788 177.584 0.040 0.000 1.181 86 A CA 1.941 54.001 52.037 0.038 0.000 0.623 86 A CB -0.725 18.299 19.000 0.040 0.000 0.818 86 A HN 0.290 nan 8.150 nan 0.000 0.443 87 T N -0.481 114.055 114.554 -0.029 0.000 2.777 87 T HA -0.062 4.289 4.350 0.001 0.000 0.266 87 T C 1.481 176.153 174.700 -0.047 0.000 1.040 87 T CA 1.500 63.562 62.100 -0.063 0.000 1.141 87 T CB -0.386 68.351 68.868 -0.218 0.000 0.868 87 T HN 0.397 nan 8.240 nan 0.000 0.444 88 F N 1.658 121.622 119.950 0.025 0.000 2.206 88 F HA 0.143 4.670 4.527 0.002 0.000 0.298 88 F C 2.226 178.034 175.800 0.014 0.000 1.090 88 F CA 0.315 58.318 58.000 0.005 0.000 1.323 88 F CB -0.575 38.428 39.000 0.006 0.000 1.028 88 F HN 0.087 nan 8.300 nan 0.000 0.492 89 K N 0.044 120.563 120.400 0.198 0.000 2.209 89 K HA -0.055 4.266 4.320 0.001 0.000 0.204 89 K C 2.117 178.774 176.600 0.095 0.000 1.048 89 K CA 1.071 57.431 56.287 0.122 0.000 0.940 89 K CB -0.372 32.183 32.500 0.091 0.000 0.729 89 K HN 0.199 nan 8.250 nan 0.000 0.451 90 A N 0.197 123.073 122.820 0.094 0.000 2.167 90 A HA 0.117 4.437 4.320 0.001 0.000 0.214 90 A C 1.520 179.148 177.584 0.074 0.000 1.151 90 A CA 1.196 53.279 52.037 0.077 0.000 0.735 90 A CB -0.180 18.869 19.000 0.081 0.000 0.802 90 A HN 0.437 nan 8.150 nan 0.000 0.467 91 G N -2.570 106.284 108.800 0.091 0.000 2.229 91 G HA2 0.192 4.152 3.960 0.001 0.000 0.189 91 G HA3 0.192 4.152 3.960 0.001 0.000 0.189 91 G C 0.393 175.342 174.900 0.082 0.000 1.000 91 G CA 0.015 45.162 45.100 0.079 0.000 0.663 91 G HN 1.454 nan 8.290 nan 0.000 0.493 92 A N 0.609 123.487 122.820 0.096 0.000 2.477 92 A HA 0.514 4.835 4.320 0.001 0.000 0.246 92 A C 1.152 178.834 177.584 0.163 0.000 1.078 92 A CA 0.909 52.994 52.037 0.080 0.000 0.770 92 A CB 0.250 19.242 19.000 -0.013 0.000 1.011 92 A HN 0.238 nan 8.150 nan 0.000 0.494 93 D N 0.842 121.292 120.400 0.085 0.000 2.194 93 D HA 0.221 4.861 4.640 0.001 0.000 0.204 93 D C 0.767 177.124 176.300 0.094 0.000 0.964 93 D CA 1.763 55.794 54.000 0.051 0.000 0.846 93 D CB 0.288 41.105 40.800 0.028 0.000 0.962 93 D HN 0.700 nan 8.370 nan 0.000 0.490 94 A N 0.118 123.045 122.820 0.178 0.000 2.594 94 A HA 0.688 5.009 4.320 0.001 0.000 0.291 94 A C -1.491 176.216 177.584 0.205 0.000 1.105 94 A CA -0.581 51.627 52.037 0.286 0.000 0.694 94 A CB 2.073 21.281 19.000 0.347 0.000 1.291 94 A HN 0.081 nan 8.150 nan 0.000 0.410 95 I N 0.470 121.178 120.570 0.230 0.000 2.686 95 I HA 0.565 4.736 4.170 0.001 0.000 0.295 95 I C -1.526 174.618 176.117 0.044 0.000 1.114 95 I CA -1.073 60.205 61.300 -0.037 0.000 1.038 95 I CB 1.663 39.541 38.000 -0.204 0.000 1.238 95 I HN 0.620 nan 8.210 nan 0.000 0.420 96 I N 7.196 127.724 120.570 -0.071 0.000 2.331 96 I HA 0.376 4.547 4.170 0.001 0.000 0.292 96 I C -0.693 175.419 176.117 -0.009 0.000 0.998 96 I CA -0.590 60.702 61.300 -0.013 0.000 1.267 96 I CB 1.551 39.489 38.000 -0.104 0.000 1.386 96 I HN 0.191 nan 8.210 nan 0.000 0.476 97 V N 5.691 125.623 119.914 0.031 0.000 2.680 97 V HA 0.353 4.474 4.120 0.001 0.000 0.309 97 V C -0.025 176.106 176.094 0.061 0.000 1.052 97 V CA -0.827 61.505 62.300 0.053 0.000 0.908 97 V CB 1.849 33.719 31.823 0.078 0.000 1.001 97 V HN 0.553 nan 8.190 nan 0.000 0.431 98 H N 2.165 121.302 119.070 0.111 0.000 2.551 98 H HA 0.307 4.863 4.556 0.001 0.000 0.358 98 H C 0.932 176.341 175.328 0.136 0.000 1.151 98 H CA 0.725 56.853 56.048 0.133 0.000 1.374 98 H CB 1.956 31.801 29.762 0.138 0.000 1.473 98 H HN 0.823 nan 8.280 nan 0.000 0.574 99 G N 1.891 110.890 108.800 0.331 0.000 2.921 99 G HA2 -0.130 3.830 3.960 0.001 0.000 0.213 99 G HA3 -0.130 3.830 3.960 0.001 0.000 0.213 99 G C 1.345 176.364 174.900 0.199 0.000 1.143 99 G CA -0.234 44.997 45.100 0.217 0.000 0.764 99 G HN 0.524 nan 8.290 nan 0.000 0.542 100 F N 2.337 122.345 119.950 0.098 0.000 2.202 100 F HA 0.017 4.545 4.527 0.002 0.000 0.301 100 F C -0.035 175.772 175.800 0.012 0.000 1.082 100 F CA 1.088 59.107 58.000 0.031 0.000 1.313 100 F CB -0.311 38.667 39.000 -0.037 0.000 1.024 100 F HN 0.120 nan 8.300 nan 0.000 0.495 101 P HA 0.168 nan 4.420 nan 0.000 0.242 101 P C -0.024 177.302 177.300 0.043 0.000 1.197 101 P CA 1.149 64.314 63.100 0.108 0.000 0.765 101 P CB -0.130 31.635 31.700 0.108 0.000 0.936 102 G N -1.199 107.614 108.800 0.023 0.000 2.541 102 G HA2 0.057 4.017 3.960 0.001 0.000 0.686 102 G HA3 0.057 4.017 3.960 0.001 0.000 0.686 102 G C 0.738 175.652 174.900 0.023 0.000 1.286 102 G CA -0.470 44.630 45.100 -0.001 0.000 0.894 102 G HN 0.095 nan 8.290 nan 0.000 0.575 103 A N -0.302 122.525 122.820 0.013 0.000 1.933 103 A HA 0.071 4.392 4.320 0.001 0.000 0.218 103 A C 2.161 179.760 177.584 0.025 0.000 1.175 103 A CA 2.647 54.697 52.037 0.021 0.000 0.628 103 A CB -0.609 18.399 19.000 0.014 0.000 0.814 103 A HN 1.442 nan 8.150 nan 0.000 0.444 104 D N -0.194 120.218 120.400 0.021 0.000 2.144 104 D HA -0.093 4.548 4.640 0.001 0.000 0.199 104 D C 1.810 178.130 176.300 0.033 0.000 0.984 104 D CA 1.632 55.647 54.000 0.024 0.000 0.834 104 D CB -0.901 39.910 40.800 0.019 0.000 0.955 104 D HN 0.299 nan 8.370 nan 0.000 0.465 105 S N -0.285 115.438 115.700 0.039 0.000 2.368 105 S HA -0.062 4.409 4.470 0.001 0.000 0.224 105 S C 2.214 176.849 174.600 0.058 0.000 1.029 105 S CA 0.822 59.052 58.200 0.051 0.000 0.988 105 S CB -0.222 63.016 63.200 0.062 0.000 0.838 105 S HN 0.194 nan 8.310 nan 0.000 0.462 106 V N 1.639 121.587 119.914 0.057 0.000 2.358 106 V HA -0.104 4.016 4.120 0.001 0.000 0.246 106 V C 2.433 178.555 176.094 0.046 0.000 1.047 106 V CA 1.661 63.995 62.300 0.057 0.000 1.035 106 V CB -0.572 31.283 31.823 0.054 0.000 0.658 106 V HN 0.348 nan 8.190 nan 0.000 0.452 107 R N 0.321 120.844 120.500 0.038 0.000 2.105 107 R HA -0.197 4.144 4.340 0.001 0.000 0.239 107 R C 2.277 178.601 176.300 0.040 0.000 1.135 107 R CA 1.680 57.800 56.100 0.033 0.000 0.967 107 R CB -0.472 29.844 30.300 0.027 0.000 0.861 107 R HN 0.504 nan 8.270 nan 0.000 0.442 108 A N 0.052 122.899 122.820 0.044 0.000 1.908 108 A HA -0.202 4.118 4.320 0.001 0.000 0.218 108 A C 2.420 180.043 177.584 0.066 0.000 1.181 108 A CA 1.685 53.751 52.037 0.049 0.000 0.627 108 A CB -0.846 18.181 19.000 0.046 0.000 0.818 108 A HN 0.591 nan 8.150 nan 0.000 0.445 109 C N -0.946 118.397 119.300 0.071 0.000 2.453 109 C HA 0.013 4.474 4.460 0.001 0.000 0.277 109 C C 2.617 177.679 174.990 0.121 0.000 1.262 109 C CA 0.845 59.922 59.018 0.099 0.000 1.718 109 C CB -1.526 26.266 27.740 0.088 0.000 2.031 109 C HN 0.630 nan 8.230 nan 0.000 0.480 110 L N 1.446 122.714 121.223 0.076 0.000 2.042 110 L HA -0.186 4.155 4.340 0.001 0.000 0.210 110 L C 2.359 179.258 176.870 0.048 0.000 1.076 110 L CA 1.453 56.323 54.840 0.051 0.000 0.749 110 L CB -0.777 41.294 42.059 0.020 0.000 0.893 110 L HN 0.418 nan 8.230 nan 0.000 0.432 111 N N -0.317 118.413 118.700 0.050 0.000 2.104 111 N HA -0.149 4.592 4.740 0.001 0.000 0.190 111 N C 1.844 177.389 175.510 0.058 0.000 1.024 111 N CA 1.263 54.338 53.050 0.042 0.000 0.853 111 N CB -0.509 38.002 38.487 0.040 0.000 1.008 111 N HN 0.137 nan 8.380 nan 0.000 0.424 112 V N 1.313 121.290 119.914 0.104 0.000 2.358 112 V HA -0.116 4.004 4.120 0.001 0.000 0.246 112 V C 2.381 178.552 176.094 0.129 0.000 1.047 112 V CA 1.622 64.012 62.300 0.150 0.000 1.035 112 V CB -0.913 31.051 31.823 0.236 0.000 0.658 112 V HN 0.285 nan 8.190 nan 0.000 0.452 113 A N -0.273 122.628 122.820 0.134 0.000 1.902 113 A HA -0.178 4.143 4.320 0.001 0.000 0.217 113 A C 2.192 179.693 177.584 -0.140 0.000 1.181 113 A CA 1.548 53.520 52.037 -0.107 0.000 0.623 113 A CB -0.367 18.624 19.000 -0.015 0.000 0.818 113 A HN 0.520 nan 8.150 nan 0.000 0.443 114 E N -0.175 119.992 120.200 -0.054 0.000 2.051 114 E HA -0.217 4.133 4.350 0.001 0.000 0.192 114 E C 1.961 178.528 176.600 -0.055 0.000 0.991 114 E CA 1.388 57.755 56.400 -0.056 0.000 0.799 114 E CB -0.499 29.185 29.700 -0.026 0.000 0.748 114 E HN 0.879 nan 8.360 nan 0.000 0.449 115 E N 0.341 120.523 120.200 -0.030 0.000 2.077 115 E HA -0.139 4.212 4.350 0.001 0.000 0.193 115 E C 1.796 178.370 176.600 -0.043 0.000 0.989 115 E CA 0.964 57.351 56.400 -0.021 0.000 0.800 115 E CB 0.009 29.714 29.700 0.009 0.000 0.746 115 E HN 0.187 nan 8.360 nan 0.000 0.452 116 M N -0.762 118.791 119.600 -0.079 0.000 2.495 116 M HA 0.176 4.657 4.480 0.001 0.000 0.237 116 M C 0.983 177.174 176.300 -0.183 0.000 1.131 116 M CA 0.634 55.864 55.300 -0.117 0.000 1.032 116 M CB 1.064 33.592 32.600 -0.119 0.000 1.513 116 M HN 0.303 nan 8.290 nan 0.000 0.488 117 G N 1.869 110.558 108.800 -0.185 0.000 2.198 117 G HA2 -0.205 3.755 3.960 0.001 0.000 0.257 117 G HA3 -0.205 3.755 3.960 0.001 0.000 0.257 117 G C -0.005 174.741 174.900 -0.256 0.000 1.042 117 G CA -0.044 44.949 45.100 -0.177 0.000 0.791 117 G HN 0.324 nan 8.290 nan 0.000 0.502 118 R N -0.581 119.667 120.500 -0.421 0.000 2.981 118 R HA 0.790 5.131 4.340 0.001 0.000 0.228 118 R C 0.008 176.100 176.300 -0.347 0.000 1.421 118 R CA -0.733 55.048 56.100 -0.531 0.000 1.073 118 R CB 0.531 30.054 30.300 -1.295 0.000 1.568 118 R HN 0.311 nan 8.270 nan 0.000 0.514 119 E N 0.330 120.406 120.200 -0.208 0.000 2.312 119 E HA 0.448 4.799 4.350 0.001 0.000 0.267 119 E C -0.918 175.755 176.600 0.120 0.000 0.894 119 E CA -0.965 55.400 56.400 -0.059 0.000 0.773 119 E CB 2.684 32.353 29.700 -0.053 0.000 1.241 119 E HN 0.081 nan 8.360 nan 0.000 0.432 120 V N 2.412 122.350 119.914 0.040 0.000 2.495 120 V HA 0.384 4.504 4.120 0.001 0.000 0.298 120 V C -0.921 175.156 176.094 -0.029 0.000 1.031 120 V CA -0.634 61.726 62.300 0.100 0.000 0.871 120 V CB 0.877 32.734 31.823 0.055 0.000 0.988 120 V HN 0.474 nan 8.190 nan 0.000 0.432 121 F N 4.841 124.768 119.950 -0.039 0.000 2.427 121 F HA 0.566 5.096 4.527 0.004 0.000 0.346 121 F C -0.109 175.634 175.800 -0.094 0.000 1.120 121 F CA -0.603 57.355 58.000 -0.072 0.000 1.033 121 F CB 1.712 40.705 39.000 -0.012 0.000 1.126 121 F HN 0.299 nan 8.300 nan 0.000 0.462 122 L N 5.731 126.920 121.223 -0.057 0.000 2.264 122 L HA 0.475 4.816 4.340 0.001 0.000 0.289 122 L C -0.977 175.972 176.870 0.131 0.000 1.044 122 L CA -0.676 54.160 54.840 -0.005 0.000 0.807 122 L CB 0.765 42.751 42.059 -0.121 0.000 1.192 122 L HN 0.501 nan 8.230 nan 0.000 0.425 123 L N 5.172 126.471 121.223 0.126 0.000 2.325 123 L HA 0.309 4.650 4.340 0.001 0.000 0.284 123 L C 1.217 178.216 176.870 0.214 0.000 1.089 123 L CA 0.879 55.801 54.840 0.138 0.000 0.836 123 L CB 0.669 42.723 42.059 -0.008 0.000 1.184 123 L HN 0.924 nan 8.230 nan 0.000 0.444 124 T N 0.968 115.658 114.554 0.225 0.000 2.983 124 T HA 0.166 4.517 4.350 0.001 0.000 0.250 124 T C 0.523 175.341 174.700 0.198 0.000 1.037 124 T CA 0.261 62.492 62.100 0.218 0.000 1.142 124 T CB 0.037 69.024 68.868 0.198 0.000 0.876 124 T HN 0.580 nan 8.240 nan 0.000 0.455 125 E N -0.097 120.205 120.200 0.170 0.000 2.304 125 E HA 0.497 4.848 4.350 0.001 0.000 0.277 125 E C -1.259 175.431 176.600 0.150 0.000 0.898 125 E CA -0.695 55.795 56.400 0.150 0.000 0.764 125 E CB 1.915 31.672 29.700 0.096 0.000 1.216 125 E HN 0.260 nan 8.360 nan 0.000 0.419 126 M N 1.738 121.444 119.600 0.177 0.000 2.283 126 M HA 0.171 4.652 4.480 0.001 0.000 0.314 126 M C 1.196 177.597 176.300 0.168 0.000 1.153 126 M CA -0.098 55.335 55.300 0.221 0.000 1.084 126 M CB 1.335 34.170 32.600 0.392 0.000 1.468 126 M HN 0.680 nan 8.290 nan 0.000 0.474 127 S N -1.160 114.661 115.700 0.202 0.000 2.524 127 S HA 0.020 4.491 4.470 0.001 0.000 0.216 127 S C 0.543 175.222 174.600 0.130 0.000 0.987 127 S CA -0.291 57.987 58.200 0.129 0.000 0.909 127 S CB -0.461 62.799 63.200 0.100 0.000 0.781 127 S HN 0.768 nan 8.310 nan 0.000 0.521 128 H N 0.930 120.020 119.070 0.033 0.000 2.546 128 H HA 0.418 4.974 4.556 0.001 0.000 0.365 128 H C -2.355 172.983 175.328 0.017 0.000 1.220 128 H CA -1.819 54.243 56.048 0.024 0.000 1.386 128 H CB -0.375 29.404 29.762 0.029 0.000 1.510 128 H HN -0.097 nan 8.280 nan 0.000 0.591 129 P HA -0.109 nan 4.420 nan 0.000 0.216 129 P C 1.730 178.887 177.300 -0.238 0.000 1.153 129 P CA 2.373 65.402 63.100 -0.118 0.000 0.858 129 P CB -0.375 31.310 31.700 -0.025 0.000 0.789 130 G N -0.079 108.556 108.800 -0.275 0.000 2.479 130 G HA2 -0.248 3.713 3.960 0.001 0.000 0.220 130 G HA3 -0.248 3.713 3.960 0.001 0.000 0.220 130 G C 1.574 176.245 174.900 -0.383 0.000 1.115 130 G CA 0.754 45.718 45.100 -0.226 0.000 0.757 130 G HN 0.344 nan 8.290 nan 0.000 0.560 131 A N 0.792 123.155 122.820 -0.763 0.000 2.070 131 A HA -0.021 4.300 4.320 0.001 0.000 0.220 131 A C 2.100 179.580 177.584 -0.173 0.000 1.159 131 A CA 1.675 53.486 52.037 -0.377 0.000 0.656 131 A CB -0.273 18.541 19.000 -0.310 0.000 0.800 131 A HN 0.495 nan 8.150 nan 0.000 0.453 132 E N -0.662 119.424 120.200 -0.191 0.000 2.204 132 E HA -0.134 4.217 4.350 0.001 0.000 0.194 132 E C 1.915 178.409 176.600 -0.177 0.000 0.989 132 E CA 1.001 57.319 56.400 -0.137 0.000 0.824 132 E CB -0.247 29.377 29.700 -0.126 0.000 0.756 132 E HN 0.700 nan 8.360 nan 0.000 0.477 133 M N -0.703 118.738 119.600 -0.266 0.000 2.086 133 M HA -0.124 4.357 4.480 0.001 0.000 0.261 133 M C 1.208 177.079 176.300 -0.716 0.000 1.067 133 M CA 1.852 56.820 55.300 -0.554 0.000 1.116 133 M CB 0.011 32.175 32.600 -0.728 0.000 1.348 133 M HN 0.124 nan 8.290 nan 0.000 0.407 134 F N -2.263 117.680 119.950 -0.013 0.000 2.671 134 F HA 0.242 4.770 4.527 0.001 0.000 0.303 134 F C 1.792 177.697 175.800 0.176 0.000 0.935 134 F CA -0.337 57.700 58.000 0.062 0.000 1.136 134 F CB -0.014 38.961 39.000 -0.041 0.000 0.929 134 F HN -0.128 nan 8.300 nan 0.000 0.659 135 I N 0.640 121.361 120.570 0.252 0.000 2.202 135 I HA -0.286 3.885 4.170 0.001 0.000 0.242 135 I C 2.566 178.820 176.117 0.228 0.000 1.091 135 I CA 1.603 63.073 61.300 0.284 0.000 1.368 135 I CB -0.398 37.702 38.000 0.166 0.000 1.058 135 I HN 0.234 nan 8.210 nan 0.000 0.410 136 Q N 0.967 120.837 119.800 0.117 0.000 2.112 136 Q HA -0.208 4.133 4.340 0.001 0.000 0.206 136 Q C 2.166 178.216 176.000 0.083 0.000 0.987 136 Q CA 2.002 57.849 55.803 0.072 0.000 0.858 136 Q CB -0.323 28.424 28.738 0.014 0.000 0.905 136 Q HN 0.582 nan 8.270 nan 0.000 0.420 137 G N -0.628 108.234 108.800 0.103 0.000 2.471 137 G HA2 -0.102 3.858 3.960 0.001 0.000 0.219 137 G HA3 -0.102 3.858 3.960 0.001 0.000 0.219 137 G C 1.123 176.082 174.900 0.098 0.000 1.125 137 G CA 0.687 45.842 45.100 0.091 0.000 0.775 137 G HN 0.455 nan 8.290 nan 0.000 0.548 138 A N 0.025 122.935 122.820 0.149 0.000 2.343 138 A HA 0.704 5.024 4.320 0.001 0.000 0.223 138 A C 2.457 180.091 177.584 0.083 0.000 1.214 138 A CA 1.191 53.277 52.037 0.083 0.000 0.900 138 A CB -0.100 18.920 19.000 0.033 0.000 0.942 138 A HN 0.476 nan 8.150 nan 0.000 0.507 139 A N 0.998 123.886 122.820 0.114 0.000 1.892 139 A HA -0.243 4.078 4.320 0.001 0.000 0.218 139 A C 1.687 179.307 177.584 0.061 0.000 1.188 139 A CA 2.141 54.240 52.037 0.103 0.000 0.631 139 A CB -0.554 18.502 19.000 0.092 0.000 0.822 139 A HN 0.405 nan 8.150 nan 0.000 0.447 140 D N -0.503 119.916 120.400 0.031 0.000 2.144 140 D HA -0.103 4.537 4.640 0.001 0.000 0.199 140 D C 1.961 178.268 176.300 0.011 0.000 0.984 140 D CA 1.454 55.458 54.000 0.008 0.000 0.834 140 D CB -0.382 40.414 40.800 -0.006 0.000 0.955 140 D HN 0.684 nan 8.370 nan 0.000 0.465 141 E N 0.035 120.243 120.200 0.013 0.000 2.106 141 E HA -0.066 4.284 4.350 0.001 0.000 0.192 141 E C 2.271 178.884 176.600 0.021 0.000 0.984 141 E CA 0.341 56.743 56.400 0.005 0.000 0.806 141 E CB 0.046 29.736 29.700 -0.016 0.000 0.750 141 E HN 0.293 nan 8.360 nan 0.000 0.458 142 I N 1.091 121.686 120.570 0.042 0.000 2.252 142 I HA -0.260 3.911 4.170 0.001 0.000 0.245 142 I C 2.503 178.692 176.117 0.120 0.000 1.102 142 I CA 0.876 62.223 61.300 0.078 0.000 1.385 142 I CB -0.236 37.836 38.000 0.119 0.000 1.064 142 I HN 0.094 nan 8.210 nan 0.000 0.414 143 A N 0.769 123.653 122.820 0.106 0.000 1.902 143 A HA -0.195 4.126 4.320 0.001 0.000 0.217 143 A C 2.393 180.025 177.584 0.080 0.000 1.181 143 A CA 1.404 53.503 52.037 0.103 0.000 0.623 143 A CB -0.533 18.453 19.000 -0.024 0.000 0.818 143 A HN 0.300 nan 8.150 nan 0.000 0.443 144 R N -1.296 119.227 120.500 0.039 0.000 2.096 144 R HA -0.085 4.256 4.340 0.001 0.000 0.235 144 R C 2.318 178.651 176.300 0.055 0.000 1.127 144 R CA 1.489 57.607 56.100 0.031 0.000 0.968 144 R CB -0.407 29.899 30.300 0.011 0.000 0.861 144 R HN 0.708 nan 8.270 nan 0.000 0.440 145 M N 0.165 119.802 119.600 0.061 0.000 2.117 145 M HA -0.103 4.377 4.480 0.001 0.000 0.262 145 M C 2.043 178.397 176.300 0.089 0.000 1.065 145 M CA 2.102 57.437 55.300 0.059 0.000 1.114 145 M CB -0.349 32.279 32.600 0.047 0.000 1.361 145 M HN 0.223 nan 8.290 nan 0.000 0.408 146 G N -0.221 108.670 108.800 0.151 0.000 2.440 146 G HA2 -0.188 3.773 3.960 0.001 0.000 0.218 146 G HA3 -0.188 3.773 3.960 0.001 0.000 0.218 146 G C 1.323 176.343 174.900 0.199 0.000 1.154 146 G CA 1.134 46.354 45.100 0.200 0.000 0.767 146 G HN 0.410 nan 8.290 nan 0.000 0.552 147 V N 1.484 121.516 119.914 0.197 0.000 2.343 147 V HA -0.152 3.969 4.120 0.001 0.000 0.247 147 V C 2.528 178.671 176.094 0.081 0.000 1.051 147 V CA 2.150 64.532 62.300 0.137 0.000 1.036 147 V CB -0.424 31.441 31.823 0.070 0.000 0.654 147 V HN 0.285 nan 8.190 nan 0.000 0.451 148 D N 0.119 120.556 120.400 0.062 0.000 2.178 148 D HA -0.096 4.545 4.640 0.001 0.000 0.201 148 D C 1.926 178.248 176.300 0.037 0.000 0.980 148 D CA 1.116 55.140 54.000 0.040 0.000 0.842 148 D CB -0.125 40.693 40.800 0.031 0.000 0.948 148 D HN 0.373 nan 8.370 nan 0.000 0.472 149 L N -0.835 120.414 121.223 0.044 0.000 2.509 149 L HA 0.179 4.519 4.340 0.001 0.000 0.222 149 L C 1.513 178.396 176.870 0.022 0.000 1.123 149 L CA 0.479 55.337 54.840 0.030 0.000 0.856 149 L CB 0.051 42.127 42.059 0.028 0.000 0.985 149 L HN 0.126 nan 8.230 nan 0.000 0.456 150 G N -0.088 108.732 108.800 0.033 0.000 2.144 150 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 150 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 150 G C 0.230 175.132 174.900 0.003 0.000 0.988 150 G CA -0.105 45.008 45.100 0.022 0.000 0.659 150 G HN 0.052 nan 8.290 nan 0.000 0.522 151 V N 1.057 120.968 119.914 -0.005 0.000 2.673 151 V HA 0.284 4.404 4.120 0.001 0.000 0.303 151 V C 1.255 177.294 176.094 -0.091 0.000 1.046 151 V CA 0.693 62.919 62.300 -0.124 0.000 1.126 151 V CB 1.428 33.096 31.823 -0.259 0.000 0.934 151 V HN 0.245 nan 8.190 nan 0.000 0.487 152 K N 2.534 122.829 120.400 -0.175 0.000 2.402 152 K HA 0.300 4.621 4.320 0.001 0.000 0.204 152 K C -0.064 176.475 176.600 -0.101 0.000 1.056 152 K CA 0.049 56.312 56.287 -0.040 0.000 1.069 152 K CB 0.411 32.883 32.500 -0.046 0.000 0.888 152 K HN 0.601 nan 8.250 nan 0.000 0.546 153 N N 0.463 118.882 118.700 -0.468 0.000 2.258 153 N HA 0.331 5.071 4.740 0.001 0.000 0.299 153 N C -1.142 173.996 175.510 -0.621 0.000 1.047 153 N CA -0.374 52.332 53.050 -0.573 0.000 0.814 153 N CB 1.653 39.295 38.487 -1.408 0.000 1.413 153 N HN -0.155 nan 8.380 nan 0.000 0.478 154 Y N -0.607 119.710 120.300 0.027 0.000 2.609 154 Y HA 0.553 5.102 4.550 -0.001 0.000 0.342 154 Y C -0.237 175.828 175.900 0.276 0.000 1.058 154 Y CA -0.905 57.290 58.100 0.159 0.000 1.055 154 Y CB 1.751 40.260 38.460 0.081 0.000 1.292 154 Y HN 0.083 nan 8.280 nan 0.000 0.476 155 V N 1.141 121.277 119.914 0.370 0.000 2.588 155 V HA 0.934 5.054 4.120 0.001 0.000 0.304 155 V C -0.145 176.060 176.094 0.184 0.000 1.042 155 V CA -0.596 61.847 62.300 0.239 0.000 0.877 155 V CB 1.524 33.444 31.823 0.161 0.000 0.996 155 V HN 0.943 nan 8.190 nan 0.000 0.425 156 G N 3.815 112.694 108.800 0.132 0.000 2.672 156 G HA2 0.767 4.728 3.960 0.001 0.000 0.292 156 G HA3 0.767 4.728 3.960 0.001 0.000 0.292 156 G C -3.292 171.655 174.900 0.078 0.000 1.375 156 G CA -1.535 43.624 45.100 0.098 0.000 0.890 156 G HN 0.493 nan 8.290 nan 0.000 0.476 157 P HA 0.135 nan 4.420 nan 0.000 0.282 157 P C 0.899 178.230 177.300 0.053 0.000 1.274 157 P CA -0.084 63.052 63.100 0.059 0.000 0.770 157 P CB 1.728 33.461 31.700 0.054 0.000 0.867 158 S N 1.686 117.417 115.700 0.052 0.000 2.515 158 S HA -0.096 4.375 4.470 0.001 0.000 0.231 158 S C 1.454 176.081 174.600 0.044 0.000 0.987 158 S CA 1.301 59.532 58.200 0.051 0.000 0.936 158 S CB -1.410 61.813 63.200 0.038 0.000 0.766 158 S HN 0.550 nan 8.310 nan 0.000 0.528 159 T N -0.484 114.092 114.554 0.038 0.000 3.118 159 T HA 0.216 4.566 4.350 0.001 0.000 0.260 159 T C 0.809 175.522 174.700 0.022 0.000 1.139 159 T CA -0.110 62.007 62.100 0.028 0.000 1.085 159 T CB -0.303 68.581 68.868 0.027 0.000 0.934 159 T HN 0.413 nan 8.240 nan 0.000 0.518 160 R N 0.917 121.432 120.500 0.024 0.000 2.687 160 R HA 0.261 4.601 4.340 0.001 0.000 0.264 160 R C -2.600 173.706 176.300 0.009 0.000 1.715 160 R CA -1.562 54.543 56.100 0.009 0.000 1.633 160 R CB 1.248 31.545 30.300 -0.005 0.000 1.353 160 R HN 0.153 nan 8.270 nan 0.000 0.653 161 P HA -0.253 nan 4.420 nan 0.000 0.217 161 P C 1.292 178.553 177.300 -0.065 0.000 1.148 161 P CA 1.235 64.388 63.100 0.088 0.000 0.828 161 P CB 0.331 32.146 31.700 0.192 0.000 0.783 162 E N -0.257 119.904 120.200 -0.067 0.000 2.204 162 E HA -0.169 4.182 4.350 0.001 0.000 0.194 162 E C 1.765 178.251 176.600 -0.190 0.000 0.989 162 E CA 1.128 57.440 56.400 -0.146 0.000 0.824 162 E CB -0.805 28.853 29.700 -0.070 0.000 0.756 162 E HN 0.182 nan 8.360 nan 0.000 0.477 163 R N 0.538 120.963 120.500 -0.125 0.000 2.115 163 R HA 0.153 4.494 4.340 0.001 0.000 0.226 163 R C 2.614 178.823 176.300 -0.151 0.000 1.100 163 R CA 0.415 56.451 56.100 -0.108 0.000 0.980 163 R CB -0.671 29.598 30.300 -0.051 0.000 0.875 163 R HN 0.294 nan 8.270 nan 0.000 0.445 164 L N 1.100 122.219 121.223 -0.174 0.000 2.083 164 L HA -0.182 4.159 4.340 0.001 0.000 0.209 164 L C 2.501 179.133 176.870 -0.396 0.000 1.083 164 L CA 1.701 56.431 54.840 -0.183 0.000 0.752 164 L CB -0.455 41.578 42.059 -0.044 0.000 0.899 164 L HN 0.261 nan 8.230 nan 0.000 0.433 165 S N -0.673 114.534 115.700 -0.821 0.000 2.368 165 S HA -0.156 4.315 4.470 0.001 0.000 0.224 165 S C 2.103 176.461 174.600 -0.403 0.000 1.029 165 S CA 0.439 58.053 58.200 -0.977 0.000 0.988 165 S CB -0.279 62.137 63.200 -1.307 0.000 0.838 165 S HN 0.299 nan 8.310 nan 0.000 0.462 166 R N 1.001 121.324 120.500 -0.296 0.000 2.081 166 R HA 0.107 4.447 4.340 0.001 0.000 0.235 166 R C 2.341 178.553 176.300 -0.147 0.000 1.131 166 R CA 1.124 57.119 56.100 -0.174 0.000 0.960 166 R CB -1.614 28.609 30.300 -0.129 0.000 0.856 166 R HN 0.517 nan 8.270 nan 0.000 0.436 167 L N 1.232 122.364 121.223 -0.152 0.000 2.046 167 L HA -0.121 4.220 4.340 0.001 0.000 0.208 167 L C 2.463 179.235 176.870 -0.164 0.000 1.077 167 L CA 1.780 56.538 54.840 -0.137 0.000 0.747 167 L CB -0.490 41.506 42.059 -0.104 0.000 0.896 167 L HN -0.063 nan 8.230 nan 0.000 0.432 168 R N 0.369 120.782 120.500 -0.144 0.000 2.091 168 R HA -0.183 4.158 4.340 0.001 0.000 0.238 168 R C 2.140 178.383 176.300 -0.094 0.000 1.136 168 R CA 1.986 58.026 56.100 -0.099 0.000 0.959 168 R CB -0.610 29.681 30.300 -0.015 0.000 0.856 168 R HN 0.586 nan 8.270 nan 0.000 0.437 169 E N -0.390 119.752 120.200 -0.096 0.000 2.085 169 E HA -0.191 4.160 4.350 0.001 0.000 0.194 169 E C 1.972 178.525 176.600 -0.078 0.000 0.994 169 E CA 1.816 58.173 56.400 -0.072 0.000 0.801 169 E CB -0.188 29.469 29.700 -0.072 0.000 0.743 169 E HN 0.387 nan 8.360 nan 0.000 0.453 170 I N 0.936 121.443 120.570 -0.104 0.000 2.252 170 I HA -0.212 3.959 4.170 0.001 0.000 0.245 170 I C 2.450 178.486 176.117 -0.136 0.000 1.102 170 I CA 0.908 62.145 61.300 -0.105 0.000 1.385 170 I CB -0.237 37.698 38.000 -0.109 0.000 1.064 170 I HN 0.196 nan 8.210 nan 0.000 0.414 171 I N -1.334 119.102 120.570 -0.223 0.000 3.419 171 I HA 0.366 4.536 4.170 0.001 0.000 0.286 171 I C 1.085 177.128 176.117 -0.124 0.000 1.268 171 I CA 0.298 61.431 61.300 -0.279 0.000 1.414 171 I CB -0.733 36.866 38.000 -0.669 0.000 1.074 171 I HN 0.221 nan 8.210 nan 0.000 0.457 172 G N 1.724 110.474 108.800 -0.083 0.000 2.795 172 G HA2 -0.207 3.754 3.960 0.001 0.000 0.664 172 G HA3 -0.207 3.754 3.960 0.001 0.000 0.664 172 G C 0.027 174.922 174.900 -0.008 0.000 1.381 172 G CA -0.030 45.052 45.100 -0.029 0.000 0.853 172 G HN 0.277 nan 8.290 nan 0.000 0.545 173 Q N -0.335 119.473 119.800 0.014 0.000 2.389 173 Q HA 0.030 4.371 4.340 0.001 0.000 0.204 173 Q C 1.795 177.827 176.000 0.052 0.000 0.944 173 Q CA 1.401 57.223 55.803 0.031 0.000 0.908 173 Q CB 0.075 28.832 28.738 0.031 0.000 1.002 173 Q HN 0.671 nan 8.270 nan 0.000 0.493 174 D N 0.275 120.707 120.400 0.053 0.000 2.317 174 D HA 0.012 4.653 4.640 0.001 0.000 0.211 174 D C 0.187 176.552 176.300 0.107 0.000 0.966 174 D CA 0.273 54.315 54.000 0.071 0.000 0.876 174 D CB 0.341 41.173 40.800 0.052 0.000 0.927 174 D HN -0.034 nan 8.370 nan 0.000 0.519 175 S N 0.310 116.078 115.700 0.114 0.000 2.592 175 S HA 0.204 4.675 4.470 0.001 0.000 0.271 175 S C -0.169 174.569 174.600 0.230 0.000 1.326 175 S CA -0.547 57.766 58.200 0.189 0.000 1.024 175 S CB 0.861 64.189 63.200 0.213 0.000 0.921 175 S HN 0.033 nan 8.310 nan 0.000 0.527 176 F N 2.624 122.625 119.950 0.085 0.000 2.394 176 F HA 0.609 5.136 4.527 0.000 0.000 0.340 176 F C -0.565 175.340 175.800 0.175 0.000 1.105 176 F CA -1.014 57.038 58.000 0.086 0.000 1.124 176 F CB 0.840 39.850 39.000 0.017 0.000 1.145 176 F HN 0.327 nan 8.300 nan 0.000 0.505 177 L N 8.377 129.442 121.223 -0.263 0.000 2.406 177 L HA 0.606 4.947 4.340 0.001 0.000 0.272 177 L C -1.105 175.671 176.870 -0.156 0.000 0.980 177 L CA -0.660 54.153 54.840 -0.045 0.000 0.831 177 L CB 1.342 43.394 42.059 -0.011 0.000 1.253 177 L HN 0.558 nan 8.230 nan 0.000 0.406 178 I N 0.919 121.533 120.570 0.074 0.000 2.797 178 I HA 0.846 5.017 4.170 0.001 0.000 0.307 178 I C -0.677 175.472 176.117 0.053 0.000 1.033 178 I CA -0.567 60.754 61.300 0.034 0.000 1.071 178 I CB 2.204 40.261 38.000 0.096 0.000 1.255 178 I HN 0.629 nan 8.210 nan 0.000 0.445 179 S N 5.331 121.047 115.700 0.026 0.000 2.677 179 S HA 0.648 5.119 4.470 0.001 0.000 0.283 179 S C -2.844 171.772 174.600 0.026 0.000 1.159 179 S CA -1.047 57.175 58.200 0.037 0.000 1.001 179 S CB 1.848 65.074 63.200 0.044 0.000 1.032 179 S HN 0.669 nan 8.310 nan 0.000 0.487 180 P HA 0.615 nan 4.420 nan 0.000 0.284 180 P C 0.541 177.860 177.300 0.031 0.000 1.287 180 P CA 0.108 63.221 63.100 0.023 0.000 0.824 180 P CB 1.226 32.938 31.700 0.022 0.000 1.180 181 G N -1.627 107.187 108.800 0.024 0.000 2.184 181 G HA2 -0.144 3.817 3.960 0.001 0.000 0.206 181 G HA3 -0.144 3.817 3.960 0.001 0.000 0.206 181 G C -0.277 174.630 174.900 0.012 0.000 0.995 181 G CA -0.222 44.893 45.100 0.026 0.000 0.651 181 G HN 0.490 nan 8.290 nan 0.000 0.511 182 V N 1.046 120.962 119.914 0.003 0.000 2.498 182 V HA 0.662 4.782 4.120 0.001 0.000 0.279 182 V C 1.449 177.529 176.094 -0.023 0.000 1.048 182 V CA 1.434 63.730 62.300 -0.007 0.000 0.967 182 V CB 0.610 32.428 31.823 -0.009 0.000 0.988 182 V HN 1.964 nan 8.190 nan 0.000 0.473 183 G N 4.854 113.638 108.800 -0.026 0.000 3.138 183 G HA2 -0.143 3.818 3.960 0.001 0.000 0.247 183 G HA3 -0.143 3.818 3.960 0.001 0.000 0.247 183 G C 1.098 175.974 174.900 -0.040 0.000 1.642 183 G CA 0.214 45.289 45.100 -0.042 0.000 1.087 183 G HN 1.280 nan 8.290 nan 0.000 0.558 184 A N -0.093 122.694 122.820 -0.054 0.000 1.917 184 A HA -0.017 4.303 4.320 0.001 0.000 0.219 184 A C 2.190 179.761 177.584 -0.021 0.000 1.182 184 A CA 2.576 54.585 52.037 -0.047 0.000 0.633 184 A CB -0.570 18.390 19.000 -0.067 0.000 0.819 184 A HN 0.743 nan 8.150 nan 0.000 0.448 185 Q N -1.873 117.921 119.800 -0.010 0.000 2.444 185 Q HA 0.251 4.592 4.340 0.001 0.000 0.206 185 Q C 1.123 177.128 176.000 0.009 0.000 0.948 185 Q CA 0.370 56.178 55.803 0.009 0.000 0.946 185 Q CB 0.100 28.853 28.738 0.025 0.000 1.027 185 Q HN 0.922 nan 8.270 nan 0.000 0.513 186 G N 0.574 109.374 108.800 -0.001 0.000 2.159 186 G HA2 -0.247 3.714 3.960 0.001 0.000 0.256 186 G HA3 -0.247 3.714 3.960 0.001 0.000 0.256 186 G C 0.384 175.286 174.900 0.004 0.000 0.977 186 G CA -0.257 44.842 45.100 -0.000 0.000 0.652 186 G HN 0.522 nan 8.290 nan 0.000 0.531 187 G N -0.358 108.447 108.800 0.008 0.000 2.544 187 G HA2 0.405 4.366 3.960 0.001 0.000 0.242 187 G HA3 0.405 4.366 3.960 0.001 0.000 0.242 187 G C -0.283 174.623 174.900 0.010 0.000 1.247 187 G CA 0.488 45.597 45.100 0.014 0.000 0.840 187 G HN 0.307 nan 8.290 nan 0.000 0.578 188 D N 1.890 122.301 120.400 0.017 0.000 2.380 188 D HA 0.290 4.930 4.640 0.001 0.000 0.230 188 D C -1.336 174.971 176.300 0.012 0.000 1.154 188 D CA -2.314 51.694 54.000 0.013 0.000 0.859 188 D CB 1.759 42.571 40.800 0.021 0.000 1.045 188 D HN -0.014 nan 8.370 nan 0.000 0.495 189 P HA -0.029 nan 4.420 nan 0.000 0.216 189 P C 1.349 178.635 177.300 -0.023 0.000 1.153 189 P CA 0.960 64.054 63.100 -0.010 0.000 0.848 189 P CB 0.240 31.930 31.700 -0.017 0.000 0.787 190 G N 0.284 109.068 108.800 -0.026 0.000 2.433 190 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 190 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 190 G C 1.560 176.419 174.900 -0.068 0.000 1.186 190 G CA 0.630 45.703 45.100 -0.045 0.000 0.779 190 G HN 0.176 nan 8.290 nan 0.000 0.543 191 E N 0.331 120.512 120.200 -0.032 0.000 2.106 191 E HA -0.073 4.278 4.350 0.001 0.000 0.192 191 E C 2.794 179.383 176.600 -0.019 0.000 0.984 191 E CA 1.175 57.562 56.400 -0.022 0.000 0.806 191 E CB -0.655 29.090 29.700 0.076 0.000 0.750 191 E HN 0.325 nan 8.360 nan 0.000 0.458 192 T N 1.673 116.246 114.554 0.033 0.000 2.746 192 T HA -0.083 4.268 4.350 0.001 0.000 0.267 192 T C 1.897 176.590 174.700 -0.012 0.000 1.039 192 T CA 0.726 62.874 62.100 0.080 0.000 1.142 192 T CB -0.154 68.747 68.868 0.055 0.000 0.866 192 T HN 0.110 nan 8.240 nan 0.000 0.444 193 L N 0.623 121.796 121.223 -0.083 0.000 2.622 193 L HA 0.101 4.441 4.340 0.001 0.000 0.233 193 L C 2.433 179.167 176.870 -0.227 0.000 1.156 193 L CA 0.469 55.240 54.840 -0.115 0.000 0.866 193 L CB -0.297 41.715 42.059 -0.079 0.000 0.980 193 L HN 0.150 nan 8.230 nan 0.000 0.448 194 R N -0.975 119.252 120.500 -0.455 0.000 2.193 194 R HA 0.010 4.351 4.340 0.001 0.000 0.213 194 R C 1.335 177.143 176.300 -0.820 0.000 1.055 194 R CA 1.136 56.784 56.100 -0.753 0.000 0.995 194 R CB 0.111 29.647 30.300 -1.273 0.000 0.893 194 R HN 0.326 nan 8.270 nan 0.000 0.459 195 F N -0.692 119.240 119.950 -0.031 0.000 2.581 195 F HA 0.368 4.895 4.527 0.001 0.000 0.278 195 F C 1.011 176.775 175.800 -0.059 0.000 1.000 195 F CA -0.678 57.298 58.000 -0.040 0.000 1.230 195 F CB 0.048 39.028 39.000 -0.034 0.000 1.008 195 F HN -0.155 nan 8.300 nan 0.000 0.695 196 A N 0.682 123.558 122.820 0.092 0.000 2.302 196 A HA 0.238 4.559 4.320 0.001 0.000 0.285 196 A C 0.587 178.110 177.584 -0.103 0.000 1.105 196 A CA -0.329 51.700 52.037 -0.013 0.000 0.816 196 A CB 0.177 19.177 19.000 -0.000 0.000 1.067 196 A HN 0.248 nan 8.150 nan 0.000 0.489 197 D N 0.157 120.410 120.400 -0.244 0.000 2.289 197 D HA 0.271 4.912 4.640 0.001 0.000 0.207 197 D C 0.588 176.782 176.300 -0.177 0.000 0.966 197 D CA 1.743 55.568 54.000 -0.292 0.000 0.868 197 D CB 0.282 40.648 40.800 -0.722 0.000 0.943 197 D HN 0.703 nan 8.370 nan 0.000 0.514 198 A N 0.351 123.074 122.820 -0.163 0.000 2.604 198 A HA 0.575 4.896 4.320 0.001 0.000 0.295 198 A C -0.993 176.580 177.584 -0.019 0.000 1.067 198 A CA -0.840 51.176 52.037 -0.035 0.000 0.683 198 A CB 0.989 20.024 19.000 0.060 0.000 1.281 198 A HN 0.083 nan 8.150 nan 0.000 0.407 199 I N -1.105 119.467 120.570 0.003 0.000 2.707 199 I HA 0.805 4.975 4.170 0.001 0.000 0.309 199 I C -0.787 175.335 176.117 0.010 0.000 1.001 199 I CA -1.006 60.297 61.300 0.004 0.000 1.129 199 I CB 1.642 39.642 38.000 0.000 0.000 1.308 199 I HN 0.475 nan 8.210 nan 0.000 0.466 200 I N 4.331 124.904 120.570 0.006 0.000 2.377 200 I HA 0.494 4.665 4.170 0.001 0.000 0.293 200 I C -0.774 175.346 176.117 0.004 0.000 0.987 200 I CA -0.827 60.475 61.300 0.003 0.000 1.185 200 I CB 1.965 39.961 38.000 -0.007 0.000 1.341 200 I HN 0.328 nan 8.210 nan 0.000 0.455 201 V N 5.418 125.337 119.914 0.008 0.000 2.577 201 V HA 0.566 4.687 4.120 0.001 0.000 0.303 201 V C 0.441 176.544 176.094 0.015 0.000 1.042 201 V CA -0.303 61.993 62.300 -0.006 0.000 0.872 201 V CB 1.411 33.221 31.823 -0.022 0.000 0.998 201 V HN 0.958 nan 8.190 nan 0.000 0.423 202 G N 3.110 111.903 108.800 -0.011 0.000 2.529 202 G HA2 0.123 4.084 3.960 0.001 0.000 0.220 202 G HA3 0.123 4.084 3.960 0.001 0.000 0.220 202 G C 1.087 175.719 174.900 -0.446 0.000 1.976 202 G CA -0.117 45.001 45.100 0.030 0.000 0.789 202 G HN 0.547 nan 8.290 nan 0.000 0.695 203 R N 0.554 120.612 120.500 -0.736 0.000 2.119 203 R HA -0.091 4.250 4.340 0.001 0.000 0.246 203 R C 2.817 178.810 176.300 -0.512 0.000 1.146 203 R CA 1.700 57.219 56.100 -0.969 0.000 0.962 203 R CB -0.470 29.532 30.300 -0.497 0.000 0.863 203 R HN 0.296 nan 8.270 nan 0.000 0.442 204 S N 0.204 115.734 115.700 -0.282 0.000 2.440 204 S HA -0.090 4.381 4.470 0.001 0.000 0.238 204 S C 1.746 176.261 174.600 -0.142 0.000 1.010 204 S CA 0.998 59.098 58.200 -0.168 0.000 0.972 204 S CB -0.066 63.068 63.200 -0.111 0.000 0.774 204 S HN 0.252 nan 8.310 nan 0.000 0.501 205 I N -0.364 120.114 120.570 -0.153 0.000 2.900 205 I HA -0.006 4.164 4.170 0.001 0.000 0.251 205 I C 2.014 178.127 176.117 -0.007 0.000 1.102 205 I CA 0.452 61.715 61.300 -0.062 0.000 1.457 205 I CB -0.299 37.696 38.000 -0.007 0.000 1.285 205 I HN 0.361 nan 8.210 nan 0.000 0.459 206 Y N 0.791 121.092 120.300 0.003 0.000 2.571 206 Y HA 0.146 4.696 4.550 0.001 0.000 0.294 206 Y C 1.621 177.529 175.900 0.013 0.000 1.141 206 Y CA 0.728 58.836 58.100 0.013 0.000 1.308 206 Y CB -0.842 37.632 38.460 0.023 0.000 1.002 206 Y HN 0.056 nan 8.280 nan 0.000 0.551 207 L N 0.520 121.721 121.223 -0.037 0.000 2.640 207 L HA 0.468 4.808 4.340 0.001 0.000 0.230 207 L C 1.247 178.116 176.870 -0.001 0.000 1.123 207 L CA -0.202 54.647 54.840 0.015 0.000 0.900 207 L CB -0.250 41.763 42.059 -0.077 0.000 1.146 207 L HN 0.261 nan 8.230 nan 0.000 0.484 208 A N 0.052 122.863 122.820 -0.014 0.000 2.445 208 A HA 0.028 4.349 4.320 0.001 0.000 0.242 208 A C 0.763 178.354 177.584 0.011 0.000 1.075 208 A CA -0.220 51.810 52.037 -0.013 0.000 0.777 208 A CB 0.267 19.253 19.000 -0.023 0.000 1.013 208 A HN 0.142 nan 8.150 nan 0.000 0.493 209 D N 0.123 120.526 120.400 0.005 0.000 2.218 209 D HA -0.074 4.567 4.640 0.001 0.000 0.204 209 D C 0.153 176.462 176.300 0.016 0.000 0.976 209 D CA 1.483 55.490 54.000 0.013 0.000 0.853 209 D CB 0.130 40.934 40.800 0.007 0.000 0.939 209 D HN 0.507 nan 8.370 nan 0.000 0.481 210 N N -0.558 118.147 118.700 0.009 0.000 2.690 210 N HA 0.143 4.884 4.740 0.001 0.000 0.255 210 N C -2.286 173.228 175.510 0.008 0.000 1.195 210 N CA -1.702 51.355 53.050 0.013 0.000 0.790 210 N CB 1.777 40.269 38.487 0.008 0.000 1.216 210 N HN -0.270 nan 8.380 nan 0.000 0.528 211 P HA -0.102 nan 4.420 nan 0.000 0.216 211 P C 1.016 178.319 177.300 0.004 0.000 1.150 211 P CA 1.335 64.447 63.100 0.020 0.000 0.843 211 P CB 0.395 32.127 31.700 0.052 0.000 0.787 212 A N -0.159 122.682 122.820 0.036 0.000 1.902 212 A HA -0.103 4.217 4.320 0.001 0.000 0.217 212 A C 2.314 179.857 177.584 -0.067 0.000 1.181 212 A CA 2.058 54.138 52.037 0.072 0.000 0.623 212 A CB -1.563 17.540 19.000 0.171 0.000 0.818 212 A HN 0.200 nan 8.150 nan 0.000 0.443 213 A N -0.211 122.584 122.820 -0.041 0.000 1.930 213 A HA 0.211 4.532 4.320 0.001 0.000 0.217 213 A C 2.489 180.001 177.584 -0.120 0.000 1.175 213 A CA 1.931 53.924 52.037 -0.073 0.000 0.627 213 A CB -0.956 18.026 19.000 -0.031 0.000 0.815 213 A HN 1.005 nan 8.150 nan 0.000 0.443 214 A N 0.012 122.773 122.820 -0.097 0.000 1.877 214 A HA 0.143 4.463 4.320 0.001 0.000 0.216 214 A C 2.522 180.014 177.584 -0.153 0.000 1.186 214 A CA 2.171 54.147 52.037 -0.101 0.000 0.620 214 A CB -1.070 17.888 19.000 -0.070 0.000 0.822 214 A HN 1.040 nan 8.150 nan 0.000 0.443 215 A N -0.147 122.551 122.820 -0.203 0.000 1.877 215 A HA 0.148 4.469 4.320 0.001 0.000 0.216 215 A C 2.526 179.833 177.584 -0.463 0.000 1.186 215 A CA 2.199 54.067 52.037 -0.282 0.000 0.620 215 A CB -1.094 17.742 19.000 -0.273 0.000 0.822 215 A HN 1.109 nan 8.150 nan 0.000 0.443 216 A N -0.518 121.889 122.820 -0.689 0.000 1.940 216 A HA 0.086 4.407 4.320 0.001 0.000 0.219 216 A C 2.399 179.821 177.584 -0.269 0.000 1.176 216 A CA 2.011 53.667 52.037 -0.635 0.000 0.631 216 A CB -1.365 17.347 19.000 -0.479 0.000 0.814 216 A HN 0.748 nan 8.150 nan 0.000 0.446 217 G N -0.173 108.510 108.800 -0.195 0.000 2.408 217 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 217 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 217 G C 1.518 176.360 174.900 -0.097 0.000 1.150 217 G CA 1.058 46.090 45.100 -0.114 0.000 0.776 217 G HN 0.482 nan 8.290 nan 0.000 0.542 218 I N 0.422 120.925 120.570 -0.111 0.000 2.252 218 I HA -0.098 4.072 4.170 0.001 0.000 0.245 218 I C 2.602 178.679 176.117 -0.067 0.000 1.102 218 I CA 0.753 62.006 61.300 -0.080 0.000 1.385 218 I CB -0.142 37.812 38.000 -0.077 0.000 1.064 218 I HN 0.131 nan 8.210 nan 0.000 0.414 219 I N 0.337 120.855 120.570 -0.087 0.000 2.286 219 I HA -0.239 3.932 4.170 0.001 0.000 0.248 219 I C 2.502 178.600 176.117 -0.030 0.000 1.115 219 I CA 1.062 62.334 61.300 -0.046 0.000 1.392 219 I CB -0.331 37.647 38.000 -0.038 0.000 1.065 219 I HN 0.223 nan 8.210 nan 0.000 0.418 220 E N 0.493 120.666 120.200 -0.045 0.000 2.077 220 E HA -0.157 4.194 4.350 0.001 0.000 0.193 220 E C 2.387 178.973 176.600 -0.024 0.000 0.989 220 E CA 1.142 57.527 56.400 -0.026 0.000 0.800 220 E CB -0.211 29.471 29.700 -0.031 0.000 0.746 220 E HN 0.341 nan 8.360 nan 0.000 0.452 221 S N 0.714 116.395 115.700 -0.032 0.000 2.368 221 S HA -0.078 4.393 4.470 0.001 0.000 0.225 221 S C 2.111 176.697 174.600 -0.024 0.000 1.030 221 S CA 0.705 58.889 58.200 -0.028 0.000 0.999 221 S CB -0.151 63.030 63.200 -0.032 0.000 0.844 221 S HN 0.213 nan 8.310 nan 0.000 0.459 222 I N 1.259 121.816 120.570 -0.023 0.000 2.179 222 I HA -0.208 3.963 4.170 0.001 0.000 0.242 222 I C 2.348 178.457 176.117 -0.012 0.000 1.088 222 I CA 1.215 62.505 61.300 -0.017 0.000 1.357 222 I CB -0.319 37.675 38.000 -0.010 0.000 1.051 222 I HN 0.210 nan 8.210 nan 0.000 0.409 223 K N 0.471 120.868 120.400 -0.006 0.000 2.152 223 K HA -0.204 4.116 4.320 0.001 0.000 0.206 223 K C 1.534 178.130 176.600 -0.006 0.000 1.048 223 K CA 1.304 57.591 56.287 -0.000 0.000 0.933 223 K CB -0.185 32.319 32.500 0.007 0.000 0.721 223 K HN 0.320 nan 8.250 nan 0.000 0.447 224 D N 0.767 121.160 120.400 -0.011 0.000 2.350 224 D HA -0.080 4.561 4.640 0.001 0.000 0.216 224 D C 1.472 177.761 176.300 -0.019 0.000 0.968 224 D CA 0.775 54.766 54.000 -0.014 0.000 0.894 224 D CB 0.172 40.962 40.800 -0.016 0.000 0.909 224 D HN 0.217 nan 8.370 nan 0.000 0.520 225 L N 0.248 121.457 121.223 -0.023 0.000 2.554 225 L HA -0.026 4.315 4.340 0.001 0.000 0.226 225 L C 0.299 177.152 176.870 -0.029 0.000 1.137 225 L CA -0.113 54.708 54.840 -0.032 0.000 0.863 225 L CB 0.061 42.095 42.059 -0.042 0.000 0.985 225 L HN -0.019 nan 8.230 nan 0.000 0.451 226 L N 0.692 121.903 121.223 -0.019 0.000 3.677 226 L HA -0.216 4.125 4.340 0.001 0.000 0.464 226 L C -0.059 176.801 176.870 -0.017 0.000 1.278 226 L CA 1.075 55.907 54.840 -0.014 0.000 0.806 226 L CB -2.503 39.548 42.059 -0.014 0.000 1.610 226 L HN 0.216 nan 8.230 nan 0.000 0.867 227 I N 1.401 121.961 120.570 -0.016 0.000 2.325 227 I HA 0.262 4.432 4.170 0.001 0.000 0.291 227 I C -1.278 174.838 176.117 -0.001 0.000 1.019 227 I CA -1.738 59.553 61.300 -0.016 0.000 1.302 227 I CB 0.985 38.973 38.000 -0.020 0.000 1.401 227 I HN 0.079 nan 8.210 nan 0.000 0.485 228 P HA 0.040 nan 4.420 nan 0.000 0.266 228 P C 0.211 177.524 177.300 0.021 0.000 1.195 228 P CA 0.004 63.110 63.100 0.010 0.000 0.768 228 P CB 0.711 32.416 31.700 0.009 0.000 0.838 229 E N 0.520 120.734 120.200 0.024 0.000 2.112 229 E HA -0.104 4.246 4.350 0.001 0.000 0.190 229 E C 0.296 176.918 176.600 0.037 0.000 0.979 229 E CA 0.422 56.842 56.400 0.034 0.000 0.814 229 E CB -0.072 29.646 29.700 0.030 0.000 0.762 229 E HN 0.593 nan 8.360 nan 0.000 0.460 230 D N 0.697 121.115 120.400 0.029 0.000 2.450 230 D HA -0.038 4.603 4.640 0.001 0.000 0.247 230 D C -1.810 174.512 176.300 0.036 0.000 1.162 230 D CA -1.283 52.735 54.000 0.029 0.000 0.879 230 D CB 1.174 41.986 40.800 0.021 0.000 1.163 230 D HN -0.200 nan 8.370 nan 0.000 0.472 231 P HA -0.140 nan 4.420 nan 0.000 0.216 231 P C 0.814 178.140 177.300 0.044 0.000 1.150 231 P CA 1.511 64.644 63.100 0.057 0.000 0.837 231 P CB 0.107 31.843 31.700 0.059 0.000 0.786 232 A N -0.137 122.702 122.820 0.032 0.000 1.898 232 A HA -0.063 4.257 4.320 0.001 0.000 0.216 232 A C 2.298 179.895 177.584 0.022 0.000 1.181 232 A CA 1.964 54.016 52.037 0.026 0.000 0.620 232 A CB -1.536 17.476 19.000 0.020 0.000 0.819 232 A HN 0.192 nan 8.150 nan 0.000 0.442 233 A N -0.212 122.620 122.820 0.020 0.000 1.929 233 A HA -0.162 4.159 4.320 0.001 0.000 0.216 233 A C 1.996 179.588 177.584 0.013 0.000 1.176 233 A CA 1.547 53.593 52.037 0.014 0.000 0.628 233 A CB -0.703 18.305 19.000 0.012 0.000 0.816 233 A HN 0.685 nan 8.150 nan 0.000 0.444 234 N N -0.595 118.117 118.700 0.019 0.000 2.396 234 N HA -0.141 4.600 4.740 0.001 0.000 0.180 234 N C 1.831 177.350 175.510 0.015 0.000 1.028 234 N CA 1.069 54.127 53.050 0.014 0.000 0.893 234 N CB -0.103 38.398 38.487 0.023 0.000 0.967 234 N HN 0.579 nan 8.380 nan 0.000 0.440 235 K N 0.837 121.252 120.400 0.025 0.000 2.026 235 K HA -0.093 4.228 4.320 0.001 0.000 0.208 235 K C 1.961 178.572 176.600 0.018 0.000 1.048 235 K CA 1.264 57.567 56.287 0.026 0.000 0.929 235 K CB -0.132 32.386 32.500 0.031 0.000 0.713 235 K HN 0.124 nan 8.250 nan 0.000 0.439 236 A N 1.748 124.576 122.820 0.014 0.000 1.877 236 A HA -0.202 4.118 4.320 0.001 0.000 0.216 236 A C 2.191 179.778 177.584 0.004 0.000 1.186 236 A CA 1.694 53.736 52.037 0.009 0.000 0.620 236 A CB -0.682 18.323 19.000 0.008 0.000 0.822 236 A HN 0.453 nan 8.150 nan 0.000 0.443 237 R N -0.036 120.463 120.500 -0.002 0.000 2.083 237 R HA -0.180 4.160 4.340 0.001 0.000 0.237 237 R C 2.089 178.376 176.300 -0.020 0.000 1.137 237 R CA 2.036 58.127 56.100 -0.015 0.000 0.951 237 R CB -0.297 29.990 30.300 -0.022 0.000 0.851 237 R HN 0.511 nan 8.270 nan 0.000 0.434 238 K N 0.145 120.537 120.400 -0.013 0.000 2.147 238 K HA -0.145 4.176 4.320 0.001 0.000 0.205 238 K C 2.049 178.664 176.600 0.026 0.000 1.049 238 K CA 1.774 58.058 56.287 -0.006 0.000 0.936 238 K CB -0.016 32.490 32.500 0.010 0.000 0.722 238 K HN 0.398 nan 8.250 nan 0.000 0.446 239 E N 0.487 120.701 120.200 0.024 0.000 2.077 239 E HA -0.183 4.168 4.350 0.001 0.000 0.193 239 E C 2.067 178.685 176.600 0.030 0.000 0.989 239 E CA 1.099 57.517 56.400 0.030 0.000 0.800 239 E CB -0.100 29.612 29.700 0.021 0.000 0.746 239 E HN 0.317 nan 8.360 nan 0.000 0.452 240 A N 1.543 124.373 122.820 0.016 0.000 1.930 240 A HA -0.189 4.131 4.320 0.001 0.000 0.217 240 A C 2.000 179.595 177.584 0.018 0.000 1.175 240 A CA 1.129 53.174 52.037 0.013 0.000 0.627 240 A CB -0.231 18.770 19.000 0.001 0.000 0.815 240 A HN 0.054 nan 8.150 nan 0.000 0.443 241 E N -0.445 119.757 120.200 0.003 0.000 2.077 241 E HA -0.169 4.182 4.350 0.001 0.000 0.193 241 E C 1.966 178.637 176.600 0.118 0.000 0.989 241 E CA 1.115 57.508 56.400 -0.012 0.000 0.800 241 E CB -0.493 29.118 29.700 -0.149 0.000 0.746 241 E HN 0.516 nan 8.360 nan 0.000 0.452 242 L N 0.829 122.152 121.223 0.167 0.000 2.056 242 L HA -0.056 4.285 4.340 0.001 0.000 0.207 242 L C 2.211 179.154 176.870 0.121 0.000 1.078 242 L CA 1.945 56.921 54.840 0.227 0.000 0.749 242 L CB -0.750 41.404 42.059 0.159 0.000 0.901 242 L HN 0.042 nan 8.230 nan 0.000 0.433 243 A N -0.471 122.393 122.820 0.073 0.000 1.908 243 A HA -0.175 4.145 4.320 0.001 0.000 0.218 243 A C 2.445 180.057 177.584 0.047 0.000 1.181 243 A CA 2.014 54.078 52.037 0.045 0.000 0.627 243 A CB -1.199 17.819 19.000 0.030 0.000 0.818 243 A HN 0.568 nan 8.150 nan 0.000 0.445 244 A N -0.098 122.755 122.820 0.055 0.000 1.902 244 A HA 0.363 4.684 4.320 0.001 0.000 0.217 244 A C 1.800 179.426 177.584 0.070 0.000 1.181 244 A CA 1.386 53.453 52.037 0.050 0.000 0.623 244 A CB -1.172 17.852 19.000 0.039 0.000 0.818 244 A HN 1.154 nan 8.150 nan 0.000 0.443 245 A N 0.000 122.894 122.820 0.124 0.000 2.254 245 A HA 0.000 4.321 4.320 0.001 0.000 0.244 245 A CA 0.000 52.121 52.037 0.140 0.000 0.836 245 A CB 0.000 19.172 19.000 0.286 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486