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 2wwq_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.489 177.584 -0.158 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.021 19.000 0.036 0.000 0.831 2 K N 0.459 120.829 120.400 -0.050 0.000 1.971 2 K HA -0.043 4.277 4.320 -0.000 0.000 0.221 2 K C 1.647 178.094 176.600 -0.255 0.000 1.050 2 K CA 2.157 58.369 56.287 -0.125 0.000 0.967 2 K CB -0.339 32.127 32.500 -0.056 0.000 0.733 2 K HN 0.290 nan 8.250 nan 0.000 0.445 3 L N 0.965 122.045 121.223 -0.239 0.000 2.127 3 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 3 L C 2.422 178.641 176.870 -1.084 0.000 1.089 3 L CA 1.977 56.513 54.840 -0.508 0.000 0.757 3 L CB -1.353 40.531 42.059 -0.292 0.000 0.899 3 L HN 0.531 nan 8.230 nan 0.000 0.434 4 H N 0.892 119.194 119.070 -1.281 0.000 2.289 4 H HA -0.237 4.318 4.556 -0.000 0.000 0.296 4 H C 1.915 176.841 175.328 -0.671 0.000 1.091 4 H CA 2.395 57.653 56.048 -1.318 0.000 1.274 4 H CB -0.301 28.176 29.762 -2.142 0.000 1.364 4 H HN 0.612 nan 8.280 nan 0.000 0.490 5 D N -1.058 119.012 120.400 -0.550 0.000 2.104 5 D HA -0.279 4.361 4.640 -0.000 0.000 0.194 5 D C 2.050 178.248 176.300 -0.169 0.000 0.994 5 D CA 1.444 55.228 54.000 -0.361 0.000 0.830 5 D CB -0.985 39.663 40.800 -0.254 0.000 0.959 5 D HN 0.378 nan 8.370 nan 0.000 0.452 6 Y N 0.877 120.954 120.300 -0.371 0.000 2.139 6 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 6 Y C 1.947 177.783 175.900 -0.107 0.000 1.179 6 Y CA 1.163 59.117 58.100 -0.243 0.000 1.161 6 Y CB -1.030 37.277 38.460 -0.255 0.000 0.970 6 Y HN 0.201 nan 8.280 nan 0.000 0.511 7 Y N -0.012 120.317 120.300 0.049 0.000 2.030 7 Y HA -0.350 4.200 4.550 -0.000 0.000 0.274 7 Y C 2.484 178.357 175.900 -0.046 0.000 1.153 7 Y CA 1.669 59.754 58.100 -0.026 0.000 1.115 7 Y CB -0.586 37.887 38.460 0.022 0.000 0.969 7 Y HN -0.062 nan 8.280 nan 0.000 0.488 8 K N 0.025 120.494 120.400 0.115 0.000 2.442 8 K HA -0.116 4.204 4.320 -0.000 0.000 0.198 8 K C 0.506 177.109 176.600 0.005 0.000 1.044 8 K CA 0.994 57.299 56.287 0.030 0.000 0.948 8 K CB -0.095 32.379 32.500 -0.044 0.000 0.762 8 K HN 0.403 nan 8.250 nan 0.000 0.472 9 D N 0.574 120.984 120.400 0.017 0.000 2.432 9 D HA 0.002 4.642 4.640 -0.000 0.000 0.270 9 D C 1.235 177.537 176.300 0.003 0.000 1.256 9 D CA 0.459 54.475 54.000 0.027 0.000 1.022 9 D CB 0.128 40.978 40.800 0.083 0.000 0.916 9 D HN -0.079 nan 8.370 nan 0.000 0.253 10 E N 0.055 120.240 120.200 -0.025 0.000 2.562 10 E HA 0.135 4.485 4.350 -0.000 0.000 0.214 10 E C 1.917 178.375 176.600 -0.237 0.000 0.979 10 E CA -0.034 56.324 56.400 -0.071 0.000 1.002 10 E CB 1.036 30.742 29.700 0.011 0.000 1.048 10 E HN -0.015 nan 8.360 nan 0.000 0.488 11 V N 0.636 120.332 119.914 -0.364 0.000 2.270 11 V HA -0.187 3.932 4.120 -0.000 0.000 0.245 11 V C 2.331 178.362 176.094 -0.105 0.000 1.043 11 V CA 1.665 63.785 62.300 -0.300 0.000 1.014 11 V CB -0.458 31.284 31.823 -0.135 0.000 0.645 11 V HN 0.137 nan 8.190 nan 0.000 0.447 12 V N -0.144 119.745 119.914 -0.041 0.000 2.295 12 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 12 V C 2.620 178.710 176.094 -0.007 0.000 1.049 12 V CA 2.593 64.899 62.300 0.009 0.000 1.024 12 V CB -0.375 31.468 31.823 0.033 0.000 0.648 12 V HN 0.557 nan 8.190 nan 0.000 0.447 13 K N 0.922 121.304 120.400 -0.030 0.000 2.044 13 K HA -0.271 4.049 4.320 -0.000 0.000 0.210 13 K C 2.177 178.738 176.600 -0.065 0.000 1.049 13 K CA 2.528 58.791 56.287 -0.039 0.000 0.927 13 K CB -0.641 31.836 32.500 -0.039 0.000 0.713 13 K HN 0.558 nan 8.250 nan 0.000 0.443 14 K N 0.073 120.420 120.400 -0.088 0.000 2.002 14 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 14 K C 2.067 178.575 176.600 -0.152 0.000 1.048 14 K CA 1.736 57.954 56.287 -0.114 0.000 0.930 14 K CB -0.269 32.158 32.500 -0.122 0.000 0.714 14 K HN 0.166 nan 8.250 nan 0.000 0.438 15 L N 0.536 121.698 121.223 -0.102 0.000 2.131 15 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 15 L C 2.684 179.490 176.870 -0.106 0.000 1.092 15 L CA 0.774 55.568 54.840 -0.077 0.000 0.759 15 L CB -0.430 41.720 42.059 0.151 0.000 0.903 15 L HN 0.398 nan 8.230 nan 0.000 0.435 16 M N 0.677 120.238 119.600 -0.065 0.000 2.065 16 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 16 M C 2.428 178.647 176.300 -0.136 0.000 1.071 16 M CA 2.684 57.948 55.300 -0.061 0.000 1.109 16 M CB -0.678 31.911 32.600 -0.018 0.000 1.313 16 M HN 0.316 nan 8.290 nan 0.000 0.408 17 T N -2.263 112.200 114.554 -0.151 0.000 2.915 17 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 17 T C 1.597 176.145 174.700 -0.254 0.000 1.071 17 T CA 1.394 63.397 62.100 -0.163 0.000 1.132 17 T CB -0.799 67.992 68.868 -0.129 0.000 0.878 17 T HN 0.563 nan 8.240 nan 0.000 0.479 18 E N 0.848 120.780 120.200 -0.446 0.000 2.097 18 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 18 E C 0.281 176.565 176.600 -0.526 0.000 1.000 18 E CA 1.104 57.034 56.400 -0.783 0.000 0.804 18 E CB -0.162 28.500 29.700 -1.731 0.000 0.740 18 E HN 0.717 nan 8.360 nan 0.000 0.454 19 F N 0.268 120.089 119.950 -0.215 0.000 2.481 19 F HA 0.197 4.724 4.527 -0.000 0.000 0.386 19 F C -0.147 175.188 175.800 -0.775 0.000 1.454 19 F CA -1.019 56.756 58.000 -0.374 0.000 1.092 19 F CB 0.440 39.245 39.000 -0.324 0.000 1.346 19 F HN -0.233 nan 8.300 nan 0.000 0.511 20 N N 1.301 119.812 118.700 -0.315 0.000 2.345 20 N HA 0.069 4.809 4.740 -0.000 0.000 0.243 20 N C -0.882 174.358 175.510 -0.450 0.000 1.246 20 N CA 0.987 53.860 53.050 -0.295 0.000 0.863 20 N CB 0.803 39.222 38.487 -0.114 0.000 1.096 20 N HN 0.283 nan 8.380 nan 0.000 0.446 21 Y N -0.776 119.562 120.300 0.063 0.000 2.889 21 Y HA 0.218 4.768 4.550 -0.000 0.000 0.317 21 Y C 1.224 177.144 175.900 0.033 0.000 1.414 21 Y CA -1.137 56.991 58.100 0.046 0.000 1.091 21 Y CB 0.310 38.795 38.460 0.042 0.000 1.358 21 Y HN 0.443 nan 8.280 nan 0.000 0.487 22 N N -0.212 118.623 118.700 0.225 0.000 2.383 22 N HA 0.116 4.856 4.740 -0.000 0.000 0.192 22 N C -0.703 174.871 175.510 0.108 0.000 1.141 22 N CA 0.342 53.465 53.050 0.122 0.000 0.851 22 N CB 0.403 38.937 38.487 0.078 0.000 0.976 22 N HN 0.374 nan 8.380 nan 0.000 0.465 23 S N -1.000 114.796 115.700 0.161 0.000 2.596 23 S HA 0.430 4.900 4.470 -0.000 0.000 0.270 23 S C -0.292 174.414 174.600 0.177 0.000 1.155 23 S CA -0.648 57.616 58.200 0.107 0.000 0.827 23 S CB 2.333 65.546 63.200 0.022 0.000 1.130 23 S HN -0.039 nan 8.310 nan 0.000 0.467 24 V N 1.046 121.028 119.914 0.114 0.000 3.623 24 V HA 0.284 4.404 4.120 -0.000 0.000 0.283 24 V C -0.422 175.724 176.094 0.087 0.000 1.643 24 V CA -0.005 62.373 62.300 0.129 0.000 1.121 24 V CB 0.500 32.379 31.823 0.093 0.000 0.933 24 V HN 0.800 nan 8.190 nan 0.000 0.420 25 M N -0.044 119.589 119.600 0.055 0.000 2.346 25 M HA 0.271 4.751 4.480 -0.000 0.000 0.280 25 M C 1.460 177.767 176.300 0.012 0.000 1.075 25 M CA 0.437 55.758 55.300 0.035 0.000 0.989 25 M CB 0.397 33.011 32.600 0.023 0.000 1.447 25 M HN 0.527 nan 8.290 nan 0.000 0.511 26 Q N 1.512 121.309 119.800 -0.005 0.000 2.119 26 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 26 Q C 0.571 176.553 176.000 -0.030 0.000 0.972 26 Q CA 0.684 56.443 55.803 -0.073 0.000 0.847 26 Q CB 0.078 28.681 28.738 -0.226 0.000 0.903 26 Q HN 0.364 nan 8.270 nan 0.000 0.433 27 V N 1.203 121.154 119.914 0.062 0.000 2.960 27 V HA -0.045 4.075 4.120 -0.000 0.000 0.282 27 V C -2.358 173.771 176.094 0.057 0.000 1.420 27 V CA -0.728 61.641 62.300 0.115 0.000 1.448 27 V CB -0.565 31.327 31.823 0.116 0.000 0.886 27 V HN 0.279 nan 8.190 nan 0.000 0.522 28 P HA 0.551 nan 4.420 nan 0.000 0.300 28 P C -0.853 176.452 177.300 0.008 0.000 1.356 28 P CA -0.463 62.654 63.100 0.030 0.000 0.823 28 P CB 1.375 33.101 31.700 0.044 0.000 0.934 29 R N 1.717 122.206 120.500 -0.018 0.000 2.711 29 R HA 0.438 4.778 4.340 -0.000 0.000 0.284 29 R C -0.420 175.854 176.300 -0.043 0.000 0.968 29 R CA -1.255 54.798 56.100 -0.079 0.000 0.924 29 R CB 1.533 31.790 30.300 -0.073 0.000 1.162 29 R HN 0.204 nan 8.270 nan 0.000 0.465 30 V N 4.159 124.028 119.914 -0.075 0.000 2.493 30 V HA -0.030 4.090 4.120 -0.000 0.000 0.292 30 V C 0.817 176.948 176.094 0.062 0.000 1.016 30 V CA 0.407 62.737 62.300 0.051 0.000 1.097 30 V CB 0.069 32.000 31.823 0.180 0.000 0.947 30 V HN 0.510 nan 8.190 nan 0.000 0.479 31 E N 4.146 124.383 120.200 0.062 0.000 2.267 31 E HA 0.356 4.706 4.350 -0.000 0.000 0.258 31 E C -0.103 176.522 176.600 0.042 0.000 1.074 31 E CA -1.038 55.388 56.400 0.044 0.000 0.915 31 E CB 0.612 30.324 29.700 0.020 0.000 1.186 31 E HN 0.531 nan 8.360 nan 0.000 0.439 32 K N 0.860 121.262 120.400 0.003 0.000 2.547 32 K HA -0.089 4.231 4.320 -0.000 0.000 0.275 32 K C 0.359 176.935 176.600 -0.041 0.000 1.001 32 K CA 0.557 56.819 56.287 -0.041 0.000 1.111 32 K CB -0.260 32.203 32.500 -0.061 0.000 0.832 32 K HN 0.335 nan 8.250 nan 0.000 0.485 33 I N 1.556 122.076 120.570 -0.083 0.000 2.834 33 I HA 0.105 4.275 4.170 -0.000 0.000 0.305 33 I C 0.485 176.524 176.117 -0.131 0.000 1.008 33 I CA -0.340 60.902 61.300 -0.097 0.000 1.273 33 I CB 1.425 39.332 38.000 -0.155 0.000 1.432 33 I HN 0.545 nan 8.210 nan 0.000 0.557 34 T N 4.668 119.153 114.554 -0.115 0.000 2.876 34 T HA 0.569 4.919 4.350 -0.000 0.000 0.289 34 T C -0.550 174.063 174.700 -0.145 0.000 1.014 34 T CA -0.550 61.472 62.100 -0.130 0.000 0.986 34 T CB 1.403 70.224 68.868 -0.078 0.000 1.021 34 T HN 0.256 nan 8.240 nan 0.000 0.458 35 L N 3.504 124.617 121.223 -0.184 0.000 2.318 35 L HA 0.565 4.905 4.340 -0.000 0.000 0.277 35 L C -0.225 176.582 176.870 -0.105 0.000 1.008 35 L CA -0.905 53.833 54.840 -0.170 0.000 0.846 35 L CB 0.892 42.776 42.059 -0.291 0.000 1.220 35 L HN 0.468 nan 8.230 nan 0.000 0.423 36 N N 4.251 122.919 118.700 -0.054 0.000 2.392 36 N HA 0.552 5.292 4.740 -0.000 0.000 0.283 36 N C -1.177 174.323 175.510 -0.018 0.000 1.003 36 N CA -0.377 52.650 53.050 -0.038 0.000 0.892 36 N CB 1.788 40.258 38.487 -0.029 0.000 1.193 36 N HN 0.574 nan 8.380 nan 0.000 0.487 37 M N 3.123 122.712 119.600 -0.019 0.000 2.134 37 M HA 0.483 4.963 4.480 -0.000 0.000 0.310 37 M C -0.496 175.796 176.300 -0.013 0.000 0.966 37 M CA -0.809 54.488 55.300 -0.005 0.000 0.922 37 M CB 1.064 33.667 32.600 0.005 0.000 1.537 37 M HN 0.691 nan 8.290 nan 0.000 0.424 38 G N 3.347 112.137 108.800 -0.017 0.000 2.457 38 G HA2 0.340 4.300 3.960 -0.000 0.000 0.316 38 G HA3 0.340 4.300 3.960 -0.000 0.000 0.316 38 G C 0.585 175.469 174.900 -0.027 0.000 1.030 38 G CA -0.502 44.581 45.100 -0.029 0.000 1.073 38 G HN 0.736 nan 8.290 nan 0.000 0.430 39 V N 3.894 123.797 119.914 -0.019 0.000 2.324 39 V HA 0.126 4.246 4.120 -0.000 0.000 0.250 39 V C 1.890 177.970 176.094 -0.023 0.000 1.060 39 V CA 2.923 65.215 62.300 -0.013 0.000 1.042 39 V CB -0.913 30.909 31.823 -0.002 0.000 0.650 39 V HN 1.804 nan 8.190 nan 0.000 0.450 40 G N -0.631 108.146 108.800 -0.038 0.000 2.877 40 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.279 40 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.279 40 G C -0.251 174.633 174.900 -0.026 0.000 1.431 40 G CA 0.134 45.198 45.100 -0.059 0.000 0.883 40 G HN 1.329 nan 8.290 nan 0.000 0.547 41 E N -3.253 116.936 120.200 -0.018 0.000 7.563 41 E HA 0.129 4.479 4.350 -0.000 0.000 0.162 41 E C 0.705 177.302 176.600 -0.004 0.000 1.472 41 E CA 2.406 58.810 56.400 0.008 0.000 2.554 41 E CB -1.330 28.379 29.700 0.015 0.000 1.647 41 E HN 2.452 nan 8.360 nan 0.000 0.440 42 A N -0.614 122.190 122.820 -0.026 0.000 2.455 42 A HA 0.326 4.646 4.320 -0.000 0.000 0.233 42 A C 0.840 178.386 177.584 -0.064 0.000 0.968 42 A CA 0.176 52.181 52.037 -0.053 0.000 1.189 42 A CB -0.577 18.322 19.000 -0.168 0.000 1.175 42 A HN 0.630 nan 8.150 nan 0.000 0.451 43 I N -4.332 116.217 120.570 -0.035 0.000 3.419 43 I HA 0.553 4.723 4.170 -0.000 0.000 0.286 43 I C 1.160 177.270 176.117 -0.011 0.000 1.268 43 I CA 1.121 62.403 61.300 -0.030 0.000 1.414 43 I CB 0.563 38.553 38.000 -0.018 0.000 1.074 43 I HN 0.276 nan 8.210 nan 0.000 0.457 44 A N 0.426 123.246 122.820 0.000 0.000 2.487 44 A HA 0.113 4.433 4.320 -0.000 0.000 0.192 44 A C -0.517 177.077 177.584 0.015 0.000 1.709 44 A CA -0.383 51.660 52.037 0.009 0.000 1.105 44 A CB -0.633 18.371 19.000 0.007 0.000 1.081 44 A HN 0.289 nan 8.150 nan 0.000 0.445 45 D N 2.108 122.518 120.400 0.018 0.000 2.551 45 D HA 0.322 4.962 4.640 -0.000 0.000 0.223 45 D C 0.894 177.217 176.300 0.038 0.000 1.144 45 D CA 0.569 54.584 54.000 0.024 0.000 1.025 45 D CB 0.153 40.965 40.800 0.020 0.000 1.085 45 D HN 0.640 nan 8.370 nan 0.000 0.506 46 K N -0.759 119.661 120.400 0.033 0.000 2.524 46 K HA 0.111 4.431 4.320 -0.000 0.000 0.181 46 K C 0.572 177.187 176.600 0.024 0.000 1.665 46 K CA -0.467 55.843 56.287 0.037 0.000 1.037 46 K CB 0.386 32.915 32.500 0.048 0.000 1.476 46 K HN -0.134 nan 8.250 nan 0.000 0.583 47 K N 1.050 121.462 120.400 0.020 0.000 2.606 47 K HA 0.345 4.665 4.320 -0.000 0.000 0.199 47 K C 1.831 178.440 176.600 0.014 0.000 1.403 47 K CA 0.206 56.502 56.287 0.015 0.000 1.011 47 K CB 0.098 32.606 32.500 0.013 0.000 1.623 47 K HN -0.004 nan 8.250 nan 0.000 0.512 48 L N 2.651 123.883 121.223 0.014 0.000 2.263 48 L HA -0.129 4.211 4.340 -0.000 0.000 0.216 48 L C 2.390 179.268 176.870 0.014 0.000 1.111 48 L CA 0.798 55.646 54.840 0.014 0.000 0.773 48 L CB -0.550 41.517 42.059 0.013 0.000 0.906 48 L HN 0.133 nan 8.230 nan 0.000 0.439 49 L N 0.548 121.779 121.223 0.015 0.000 2.027 49 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 49 L C 1.739 178.615 176.870 0.009 0.000 1.074 49 L CA 2.184 57.032 54.840 0.013 0.000 0.745 49 L CB -0.716 41.353 42.059 0.018 0.000 0.898 49 L HN 0.255 nan 8.230 nan 0.000 0.433 50 D N 0.083 120.489 120.400 0.010 0.000 2.218 50 D HA -0.178 4.462 4.640 -0.000 0.000 0.204 50 D C 1.763 178.069 176.300 0.010 0.000 0.976 50 D CA 1.508 55.512 54.000 0.008 0.000 0.853 50 D CB -0.050 40.755 40.800 0.008 0.000 0.939 50 D HN 0.548 nan 8.370 nan 0.000 0.481 51 N N 0.380 119.088 118.700 0.013 0.000 2.148 51 N HA 0.013 4.753 4.740 -0.000 0.000 0.186 51 N C 1.808 177.330 175.510 0.020 0.000 1.031 51 N CA 0.956 54.017 53.050 0.018 0.000 0.848 51 N CB -0.154 38.345 38.487 0.021 0.000 1.005 51 N HN 0.066 nan 8.380 nan 0.000 0.427 52 A N 1.102 123.932 122.820 0.016 0.000 1.948 52 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 52 A C 2.262 179.850 177.584 0.006 0.000 1.177 52 A CA 1.938 53.984 52.037 0.014 0.000 0.636 52 A CB -0.994 18.011 19.000 0.010 0.000 0.815 52 A HN 0.373 nan 8.150 nan 0.000 0.449 53 A N -0.219 122.602 122.820 0.001 0.000 1.841 53 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 53 A C 2.542 180.120 177.584 -0.010 0.000 1.195 53 A CA 2.019 54.051 52.037 -0.009 0.000 0.611 53 A CB -1.240 17.755 19.000 -0.009 0.000 0.835 53 A HN 1.196 nan 8.150 nan 0.000 0.443 54 A N -0.133 122.687 122.820 -0.000 0.000 2.032 54 A HA -0.237 4.082 4.320 -0.000 0.000 0.221 54 A C 1.650 179.240 177.584 0.010 0.000 1.165 54 A CA 2.246 54.285 52.037 0.003 0.000 0.645 54 A CB -0.773 18.236 19.000 0.015 0.000 0.807 54 A HN 0.559 nan 8.150 nan 0.000 0.453 55 D N -0.419 119.994 120.400 0.022 0.000 2.149 55 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 55 D C 1.846 178.152 176.300 0.009 0.000 0.972 55 D CA 0.738 54.762 54.000 0.041 0.000 0.835 55 D CB -0.136 40.704 40.800 0.067 0.000 0.966 55 D HN 0.419 nan 8.370 nan 0.000 0.476 56 L N 0.409 121.619 121.223 -0.022 0.000 2.083 56 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 56 L C 2.363 179.174 176.870 -0.098 0.000 1.083 56 L CA 0.993 55.791 54.840 -0.070 0.000 0.752 56 L CB -0.434 41.581 42.059 -0.074 0.000 0.899 56 L HN 0.064 nan 8.230 nan 0.000 0.433 57 A N -0.049 122.731 122.820 -0.066 0.000 2.015 57 A HA -0.090 4.229 4.320 -0.000 0.000 0.219 57 A C 2.561 180.100 177.584 -0.074 0.000 1.163 57 A CA 1.348 53.343 52.037 -0.070 0.000 0.646 57 A CB -0.495 18.478 19.000 -0.045 0.000 0.806 57 A HN 0.393 nan 8.150 nan 0.000 0.448 58 A N 0.374 123.162 122.820 -0.052 0.000 1.892 58 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 58 A C 2.041 179.513 177.584 -0.187 0.000 1.188 58 A CA 1.766 53.766 52.037 -0.061 0.000 0.631 58 A CB -0.579 18.448 19.000 0.044 0.000 0.822 58 A HN 0.540 nan 8.150 nan 0.000 0.447 59 I N -0.042 120.354 120.570 -0.290 0.000 2.479 59 I HA -0.074 4.096 4.170 -0.000 0.000 0.226 59 I C 1.731 177.684 176.117 -0.273 0.000 1.060 59 I CA 0.692 61.735 61.300 -0.428 0.000 1.380 59 I CB -0.869 36.849 38.000 -0.469 0.000 1.192 59 I HN 0.423 nan 8.210 nan 0.000 0.411 60 S N 1.264 116.806 115.700 -0.263 0.000 2.559 60 S HA 0.045 4.515 4.470 -0.000 0.000 0.282 60 S C 0.709 175.219 174.600 -0.151 0.000 1.336 60 S CA -0.076 57.995 58.200 -0.215 0.000 1.037 60 S CB 0.737 63.800 63.200 -0.228 0.000 0.853 60 S HN 0.534 nan 8.310 nan 0.000 0.523 61 G N 1.544 110.267 108.800 -0.128 0.000 3.702 61 G HA2 0.436 4.396 3.960 -0.000 0.000 0.288 61 G HA3 0.436 4.396 3.960 -0.000 0.000 0.288 61 G C -0.038 174.813 174.900 -0.083 0.000 1.193 61 G CA -0.532 44.512 45.100 -0.092 0.000 0.952 61 G HN 0.887 nan 8.290 nan 0.000 0.544 62 Q N -0.505 119.241 119.800 -0.092 0.000 2.522 62 Q HA 0.442 4.782 4.340 -0.000 0.000 0.285 62 Q C -1.197 174.756 176.000 -0.079 0.000 0.982 62 Q CA -1.273 54.482 55.803 -0.080 0.000 0.805 62 Q CB 1.241 29.926 28.738 -0.090 0.000 1.457 62 Q HN 0.187 nan 8.270 nan 0.000 0.394 63 K N 0.017 120.378 120.400 -0.064 0.000 2.090 63 K HA 0.719 5.039 4.320 -0.000 0.000 0.249 63 K C -2.392 174.170 176.600 -0.063 0.000 0.995 63 K CA -1.470 54.782 56.287 -0.057 0.000 0.914 63 K CB 0.854 33.329 32.500 -0.043 0.000 1.057 63 K HN 0.377 nan 8.250 nan 0.000 0.462 64 P HA 0.299 nan 4.420 nan 0.000 0.301 64 P C -1.449 175.822 177.300 -0.049 0.000 1.309 64 P CA -0.809 62.254 63.100 -0.062 0.000 0.782 64 P CB 0.772 32.435 31.700 -0.061 0.000 1.282 65 L N 1.016 122.210 121.223 -0.048 0.000 2.372 65 L HA 0.403 4.742 4.340 -0.000 0.000 0.274 65 L C 0.220 177.069 176.870 -0.035 0.000 0.988 65 L CA -1.036 53.781 54.840 -0.039 0.000 0.833 65 L CB 0.440 42.475 42.059 -0.041 0.000 1.236 65 L HN 0.284 nan 8.230 nan 0.000 0.410 66 I N 1.743 122.297 120.570 -0.027 0.000 2.932 66 I HA 0.294 4.464 4.170 -0.000 0.000 0.295 66 I C -0.061 176.045 176.117 -0.018 0.000 1.227 66 I CA 0.195 61.484 61.300 -0.019 0.000 1.429 66 I CB 0.486 38.479 38.000 -0.012 0.000 1.339 66 I HN 0.763 nan 8.210 nan 0.000 0.589 67 T N 2.703 117.249 114.554 -0.013 0.000 2.824 67 T HA 0.490 4.840 4.350 -0.000 0.000 0.282 67 T C -0.401 174.298 174.700 -0.002 0.000 0.993 67 T CA -1.094 60.999 62.100 -0.013 0.000 0.967 67 T CB 1.746 70.604 68.868 -0.017 0.000 0.960 67 T HN 0.699 nan 8.240 nan 0.000 0.441 68 K N 1.512 121.911 120.400 -0.002 0.000 2.098 68 K HA 0.675 4.995 4.320 -0.000 0.000 0.257 68 K C 0.526 177.137 176.600 0.018 0.000 0.999 68 K CA -0.843 55.450 56.287 0.011 0.000 0.924 68 K CB 1.206 33.702 32.500 -0.007 0.000 1.028 68 K HN 0.866 nan 8.250 nan 0.000 0.466 69 A N 1.994 124.838 122.820 0.040 0.000 2.445 69 A HA 0.080 4.400 4.320 -0.000 0.000 0.242 69 A C 0.697 178.299 177.584 0.029 0.000 1.075 69 A CA 0.144 52.206 52.037 0.042 0.000 0.777 69 A CB 0.341 19.382 19.000 0.070 0.000 1.013 69 A HN 0.813 nan 8.150 nan 0.000 0.493 70 R N 0.354 120.868 120.500 0.023 0.000 1.967 70 R HA 0.168 4.508 4.340 -0.000 0.000 0.184 70 R C -0.104 176.208 176.300 0.021 0.000 1.350 70 R CA 0.788 56.897 56.100 0.016 0.000 1.232 70 R CB -0.201 30.105 30.300 0.010 0.000 0.813 70 R HN 0.571 nan 8.270 nan 0.000 0.512 71 K N 0.947 121.361 120.400 0.023 0.000 2.502 71 K HA 0.238 4.558 4.320 -0.000 0.000 0.254 71 K C -1.497 175.124 176.600 0.034 0.000 0.947 71 K CA -0.276 56.026 56.287 0.024 0.000 0.834 71 K CB 1.390 33.901 32.500 0.018 0.000 1.112 71 K HN 0.479 nan 8.250 nan 0.000 0.427 72 S N 0.257 115.980 115.700 0.039 0.000 3.423 72 S HA -0.083 4.387 4.470 -0.000 0.000 0.847 72 S C -0.760 173.881 174.600 0.068 0.000 1.172 72 S CA 0.207 58.436 58.200 0.049 0.000 0.998 72 S CB -1.024 62.202 63.200 0.044 0.000 0.656 72 S HN 1.285 nan 8.310 nan 0.000 0.293 73 V N -1.050 118.913 119.914 0.081 0.000 2.841 73 V HA 0.998 5.118 4.120 -0.000 0.000 0.310 73 V C 0.397 176.553 176.094 0.104 0.000 1.090 73 V CA -0.248 62.128 62.300 0.127 0.000 0.930 73 V CB 1.497 33.400 31.823 0.134 0.000 1.014 73 V HN 1.637 nan 8.190 nan 0.000 0.425 74 A N 3.485 126.395 122.820 0.150 0.000 3.754 74 A HA 0.715 5.035 4.320 -0.000 0.000 0.165 74 A C 1.717 179.212 177.584 -0.148 0.000 1.775 74 A CA 0.540 52.577 52.037 0.000 0.000 1.457 74 A CB -1.024 17.982 19.000 0.009 0.000 1.597 74 A HN 1.757 nan 8.150 nan 0.000 0.658 75 G N -1.814 106.730 108.800 -0.427 0.000 2.880 75 G HA2 0.209 4.169 3.960 -0.000 0.000 0.209 75 G HA3 0.209 4.169 3.960 -0.000 0.000 0.209 75 G C 0.901 175.460 174.900 -0.568 0.000 1.157 75 G CA 0.453 45.289 45.100 -0.440 0.000 0.779 75 G HN 0.372 nan 8.290 nan 0.000 0.539 76 F N 0.629 120.573 119.950 -0.010 0.000 2.206 76 F HA 0.218 4.745 4.527 0.000 0.000 0.298 76 F C 1.491 177.274 175.800 -0.029 0.000 1.090 76 F CA 0.623 58.613 58.000 -0.017 0.000 1.323 76 F CB -0.266 38.727 39.000 -0.011 0.000 1.028 76 F HN 0.004 nan 8.300 nan 0.000 0.492 77 K N -0.909 119.547 120.400 0.093 0.000 1.200 77 K HA -0.218 4.102 4.320 -0.000 0.000 0.773 77 K C -0.123 176.503 176.600 0.043 0.000 2.023 77 K CA 0.438 56.748 56.287 0.037 0.000 1.213 77 K CB -1.096 31.393 32.500 -0.017 0.000 2.254 77 K HN -0.018 nan 8.250 nan 0.000 0.392 78 I N -0.093 120.476 120.570 -0.002 0.000 5.825 78 I HA -0.240 3.930 4.170 -0.000 0.000 0.126 78 I C -0.089 176.075 176.117 0.078 0.000 1.817 78 I CA 1.146 62.406 61.300 -0.066 0.000 2.037 78 I CB -2.299 35.551 38.000 -0.251 0.000 3.397 78 I HN 0.816 nan 8.210 nan 0.000 0.169 79 R N -0.364 120.202 120.500 0.110 0.000 4.116 79 R HA -0.132 4.208 4.340 -0.000 0.000 0.374 79 R C 0.706 177.086 176.300 0.134 0.000 0.241 79 R CA 0.404 56.597 56.100 0.155 0.000 1.208 79 R CB -0.982 29.473 30.300 0.257 0.000 1.175 79 R HN 0.350 nan 8.270 nan 0.000 0.471 80 Q N 0.212 120.074 119.800 0.104 0.000 2.282 80 Q HA 0.234 4.574 4.340 -0.000 0.000 0.206 80 Q C 1.183 177.218 176.000 0.058 0.000 0.878 80 Q CA 1.109 56.956 55.803 0.073 0.000 0.944 80 Q CB 0.751 29.515 28.738 0.044 0.000 1.100 80 Q HN 0.614 nan 8.270 nan 0.000 0.509 81 G N -0.400 108.438 108.800 0.064 0.000 2.494 81 G HA2 0.287 4.247 3.960 -0.000 0.000 0.270 81 G HA3 0.287 4.247 3.960 -0.000 0.000 0.270 81 G C -0.965 173.982 174.900 0.079 0.000 1.423 81 G CA -0.402 44.682 45.100 -0.026 0.000 1.055 81 G HN 0.231 nan 8.290 nan 0.000 0.536 82 Y N -1.170 119.133 120.300 0.005 0.000 2.671 82 Y HA -0.135 4.415 4.550 -0.000 0.000 0.029 82 Y C -2.063 173.837 175.900 -0.000 0.000 1.889 82 Y CA 0.085 58.188 58.100 0.005 0.000 1.300 82 Y CB -1.313 37.154 38.460 0.011 0.000 1.958 82 Y HN 0.491 nan 8.280 nan 0.000 0.276 83 P HA 0.437 nan 4.420 nan 0.000 0.275 83 P C 0.503 177.849 177.300 0.076 0.000 1.228 83 P CA 0.239 63.372 63.100 0.055 0.000 0.786 83 P CB 1.187 32.901 31.700 0.023 0.000 0.927 84 I N -2.261 118.333 120.570 0.040 0.000 4.724 84 I HA 0.398 4.568 4.170 -0.000 0.000 0.398 84 I C 0.323 176.439 176.117 -0.002 0.000 1.074 84 I CA -0.367 60.950 61.300 0.029 0.000 1.395 84 I CB 0.390 38.410 38.000 0.034 0.000 2.372 84 I HN 0.348 nan 8.210 nan 0.000 0.746 85 G N 0.503 109.300 108.800 -0.005 0.000 3.015 85 G HA2 0.687 4.647 3.960 -0.000 0.000 0.281 85 G HA3 0.687 4.647 3.960 -0.000 0.000 0.281 85 G C -1.643 173.248 174.900 -0.015 0.000 1.386 85 G CA -0.691 44.399 45.100 -0.017 0.000 0.959 85 G HN 0.147 nan 8.290 nan 0.000 0.522 86 C N -0.276 119.011 119.300 -0.021 0.000 2.701 86 C HA 0.788 5.247 4.460 -0.000 0.000 0.336 86 C C -0.421 174.547 174.990 -0.036 0.000 1.123 86 C CA -0.941 58.061 59.018 -0.027 0.000 1.326 86 C CB 1.152 28.877 27.740 -0.024 0.000 1.833 86 C HN 1.105 nan 8.230 nan 0.000 0.473 87 K N 1.454 121.827 120.400 -0.046 0.000 2.509 87 K HA 0.941 5.261 4.320 -0.000 0.000 0.266 87 K C -1.837 174.719 176.600 -0.075 0.000 0.987 87 K CA -0.713 55.538 56.287 -0.060 0.000 0.868 87 K CB 1.791 34.260 32.500 -0.053 0.000 1.421 87 K HN 0.471 nan 8.250 nan 0.000 0.444 88 V N 1.096 120.950 119.914 -0.099 0.000 2.851 88 V HA 0.585 4.705 4.120 -0.000 0.000 0.307 88 V C -1.493 174.522 176.094 -0.131 0.000 1.129 88 V CA -0.174 62.059 62.300 -0.112 0.000 0.932 88 V CB 2.476 34.224 31.823 -0.125 0.000 1.024 88 V HN 1.047 nan 8.190 nan 0.000 0.426 89 T N 4.953 119.436 114.554 -0.118 0.000 2.845 89 T HA 0.766 5.116 4.350 -0.000 0.000 0.288 89 T C -0.762 173.850 174.700 -0.145 0.000 0.980 89 T CA -0.509 61.519 62.100 -0.120 0.000 1.071 89 T CB 1.292 70.106 68.868 -0.089 0.000 0.941 89 T HN 0.395 nan 8.240 nan 0.000 0.487 90 L N 2.954 124.076 121.223 -0.168 0.000 2.313 90 L HA 0.467 4.807 4.340 -0.000 0.000 0.283 90 L C 0.792 177.540 176.870 -0.203 0.000 1.013 90 L CA -0.630 54.082 54.840 -0.213 0.000 0.816 90 L CB 1.573 43.465 42.059 -0.279 0.000 1.236 90 L HN 0.626 nan 8.230 nan 0.000 0.419 91 R N 1.462 121.832 120.500 -0.216 0.000 2.817 91 R HA 0.082 4.422 4.340 -0.000 0.000 0.264 91 R C 1.322 177.386 176.300 -0.394 0.000 1.009 91 R CA 0.489 56.444 56.100 -0.241 0.000 1.133 91 R CB 0.102 30.267 30.300 -0.225 0.000 1.013 91 R HN 0.898 nan 8.270 nan 0.000 0.453 92 G N 1.644 110.168 108.800 -0.460 0.000 2.469 92 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 92 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 92 G C 1.187 174.910 174.900 -1.961 0.000 1.150 92 G CA 1.305 45.839 45.100 -0.943 0.000 0.763 92 G HN 0.865 nan 8.290 nan 0.000 0.561 93 E N 0.287 119.795 120.200 -1.154 0.000 2.049 93 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 93 E C 2.431 178.730 176.600 -0.502 0.000 1.007 93 E CA 1.061 57.069 56.400 -0.653 0.000 0.809 93 E CB -0.376 29.197 29.700 -0.212 0.000 0.749 93 E HN 0.235 nan 8.360 nan 0.000 0.450 94 R N 0.211 120.457 120.500 -0.423 0.000 2.152 94 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 94 R C 2.268 178.384 176.300 -0.305 0.000 1.117 94 R CA 1.414 57.330 56.100 -0.307 0.000 0.981 94 R CB -0.491 29.637 30.300 -0.286 0.000 0.870 94 R HN 0.401 nan 8.270 nan 0.000 0.451 95 M N -1.140 118.174 119.600 -0.478 0.000 2.254 95 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 95 M C 1.384 177.594 176.300 -0.151 0.000 1.066 95 M CA 1.393 56.460 55.300 -0.387 0.000 1.123 95 M CB -0.020 32.327 32.600 -0.422 0.000 1.388 95 M HN 0.140 nan 8.290 nan 0.000 0.425 96 W N -0.706 120.690 121.300 0.160 0.000 2.735 96 W HA 0.148 4.807 4.660 -0.000 0.000 0.264 96 W C 2.169 178.753 176.519 0.108 0.000 1.233 96 W CA 0.295 57.753 57.345 0.188 0.000 1.408 96 W CB -0.850 28.665 29.460 0.091 0.000 1.038 96 W HN 0.203 nan 8.180 nan 0.000 0.603 97 E N 0.803 121.119 120.200 0.193 0.000 2.204 97 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 97 E C 1.818 178.470 176.600 0.088 0.000 0.989 97 E CA 1.073 57.539 56.400 0.111 0.000 0.824 97 E CB -0.765 28.966 29.700 0.052 0.000 0.756 97 E HN 0.082 nan 8.360 nan 0.000 0.477 98 F N -0.615 119.270 119.950 -0.108 0.000 2.293 98 F HA 0.151 4.678 4.527 -0.000 0.000 0.297 98 F C 1.092 176.799 175.800 -0.154 0.000 1.089 98 F CA 0.523 58.407 58.000 -0.195 0.000 1.377 98 F CB -0.123 38.684 39.000 -0.321 0.000 1.051 98 F HN -0.019 nan 8.300 nan 0.000 0.511 99 F N 0.634 120.538 119.950 -0.077 0.000 2.697 99 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 99 F C 0.467 176.157 175.800 -0.184 0.000 1.203 99 F CA 0.217 58.093 58.000 -0.207 0.000 1.421 99 F CB 0.012 38.869 39.000 -0.238 0.000 1.033 99 F HN -0.115 nan 8.300 nan 0.000 0.512 100 E N 0.361 120.566 120.200 0.008 0.000 4.071 100 E HA 0.165 4.515 4.350 -0.000 0.000 0.230 100 E C 0.202 176.791 176.600 -0.017 0.000 1.138 100 E CA 0.030 56.438 56.400 0.013 0.000 1.388 100 E CB 0.467 30.190 29.700 0.038 0.000 1.220 100 E HN 0.374 nan 8.360 nan 0.000 0.404 101 R N 0.078 120.529 120.500 -0.081 0.000 2.437 101 R HA 0.159 4.499 4.340 -0.000 0.000 0.065 101 R C 0.168 176.326 176.300 -0.237 0.000 0.509 101 R CA 0.211 56.261 56.100 -0.083 0.000 0.776 101 R CB -0.030 30.246 30.300 -0.040 0.000 0.955 101 R HN 0.137 nan 8.270 nan 0.000 0.554 102 L N 0.182 121.227 121.223 -0.296 0.000 2.731 102 L HA 0.395 4.735 4.340 -0.000 0.000 0.240 102 L C 0.801 177.525 176.870 -0.243 0.000 1.120 102 L CA 0.370 55.008 54.840 -0.337 0.000 0.913 102 L CB 0.843 42.740 42.059 -0.271 0.000 1.213 102 L HN 0.211 nan 8.230 nan 0.000 0.515 103 I N -2.805 117.666 120.570 -0.165 0.000 5.001 103 I HA 0.004 4.174 4.170 -0.000 0.000 0.386 103 I C 1.024 177.082 176.117 -0.099 0.000 1.130 103 I CA 0.713 61.925 61.300 -0.147 0.000 1.476 103 I CB 0.772 38.777 38.000 0.009 0.000 2.107 103 I HN -0.137 nan 8.210 nan 0.000 0.683 104 T N 0.134 114.643 114.554 -0.076 0.000 2.964 104 T HA 0.489 4.839 4.350 -0.000 0.000 0.250 104 T C 0.788 175.457 174.700 -0.051 0.000 0.982 104 T CA 0.434 62.505 62.100 -0.048 0.000 0.959 104 T CB 0.993 69.849 68.868 -0.021 0.000 1.141 104 T HN 0.016 nan 8.240 nan 0.000 0.494 105 I N 1.119 121.662 120.570 -0.046 0.000 2.864 105 I HA 0.539 4.709 4.170 -0.000 0.000 0.328 105 I C 0.308 176.396 176.117 -0.049 0.000 1.436 105 I CA -0.272 61.016 61.300 -0.019 0.000 0.821 105 I CB 1.045 39.103 38.000 0.096 0.000 2.121 105 I HN 0.154 nan 8.210 nan 0.000 0.582 106 A N 0.357 123.090 122.820 -0.146 0.000 2.487 106 A HA 0.345 4.665 4.320 -0.000 0.000 0.192 106 A C 0.566 177.956 177.584 -0.323 0.000 1.709 106 A CA 0.191 52.108 52.037 -0.200 0.000 1.105 106 A CB 0.336 19.244 19.000 -0.152 0.000 1.081 106 A HN 0.142 nan 8.150 nan 0.000 0.445 107 V N -0.845 118.873 119.914 -0.326 0.000 3.245 107 V HA 0.108 4.227 4.120 -0.000 0.000 0.246 107 V C -1.465 174.480 176.094 -0.248 0.000 1.487 107 V CA 0.906 62.952 62.300 -0.423 0.000 1.154 107 V CB 0.351 31.814 31.823 -0.599 0.000 0.971 107 V HN 0.199 nan 8.190 nan 0.000 0.443 108 P HA -0.007 nan 4.420 nan 0.000 0.223 108 P C 0.386 177.615 177.300 -0.118 0.000 1.151 108 P CA 1.017 64.048 63.100 -0.116 0.000 0.787 108 P CB 0.119 31.764 31.700 -0.092 0.000 0.788 109 R N 1.078 121.486 120.500 -0.153 0.000 2.265 109 R HA 0.584 4.924 4.340 -0.000 0.000 0.328 109 R C 0.158 176.356 176.300 -0.170 0.000 0.969 109 R CA -0.491 55.512 56.100 -0.161 0.000 0.832 109 R CB 1.021 31.192 30.300 -0.215 0.000 1.139 109 R HN 0.216 nan 8.270 nan 0.000 0.457 110 I N -0.976 119.522 120.570 -0.120 0.000 2.984 110 I HA 0.397 4.567 4.170 -0.000 0.000 0.303 110 I C 1.188 177.279 176.117 -0.043 0.000 1.381 110 I CA -1.202 60.047 61.300 -0.086 0.000 0.988 110 I CB 2.116 40.078 38.000 -0.064 0.000 1.307 110 I HN 0.302 nan 8.210 nan 0.000 0.460 111 R N 2.180 122.673 120.500 -0.012 0.000 2.075 111 R HA 0.103 4.443 4.340 -0.000 0.000 0.232 111 R C -0.493 175.826 176.300 0.032 0.000 1.126 111 R CA 1.368 57.475 56.100 0.013 0.000 0.963 111 R CB -0.635 29.680 30.300 0.025 0.000 0.858 111 R HN 0.959 nan 8.270 nan 0.000 0.435 112 D N -2.053 118.385 120.400 0.064 0.000 2.719 112 D HA 0.209 4.848 4.640 -0.000 0.000 0.220 112 D C -2.246 174.172 176.300 0.197 0.000 0.947 112 D CA -0.485 53.575 54.000 0.100 0.000 0.893 112 D CB 0.121 40.966 40.800 0.074 0.000 3.712 112 D HN 0.047 nan 8.370 nan 0.000 0.469 113 F N 3.950 123.898 119.950 -0.003 0.000 2.991 113 F HA 0.448 4.975 4.527 -0.000 0.000 0.355 113 F C -0.593 175.212 175.800 0.008 0.000 1.262 113 F CA -0.531 57.471 58.000 0.002 0.000 1.127 113 F CB 1.116 40.096 39.000 -0.034 0.000 1.447 113 F HN 0.320 nan 8.300 nan 0.000 0.584 114 R N 3.723 124.122 120.500 -0.168 0.000 2.552 114 R HA 0.554 4.894 4.340 -0.000 0.000 0.314 114 R C 0.624 176.644 176.300 -0.466 0.000 1.041 114 R CA 0.261 56.232 56.100 -0.215 0.000 1.076 114 R CB 0.151 30.395 30.300 -0.092 0.000 1.290 114 R HN 0.962 nan 8.270 nan 0.000 0.563 115 G N -0.165 107.900 108.800 -1.226 0.000 2.384 115 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.204 115 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.204 115 G C -0.404 174.050 174.900 -0.743 0.000 1.237 115 G CA -0.237 44.187 45.100 -1.127 0.000 1.060 115 G HN 0.188 nan 8.290 nan 0.000 0.514 116 L N -1.566 119.596 121.223 -0.101 0.000 2.186 116 L HA 0.744 5.084 4.340 -0.000 0.000 0.182 116 L C 0.635 177.594 176.870 0.149 0.000 1.190 116 L CA 1.653 56.563 54.840 0.116 0.000 1.051 116 L CB 0.635 42.892 42.059 0.330 0.000 2.162 116 L HN 1.466 nan 8.230 nan 0.000 0.494 117 S N -1.410 114.436 115.700 0.244 0.000 2.533 117 S HA 0.673 5.143 4.470 -0.000 0.000 0.271 117 S C 0.519 175.194 174.600 0.125 0.000 1.143 117 S CA -0.058 58.242 58.200 0.167 0.000 0.891 117 S CB 1.666 64.963 63.200 0.162 0.000 1.105 117 S HN 0.419 nan 8.310 nan 0.000 0.468 118 A N 3.858 126.691 122.820 0.022 0.000 1.877 118 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 118 A C 0.697 178.196 177.584 -0.142 0.000 1.186 118 A CA 1.286 53.279 52.037 -0.073 0.000 0.620 118 A CB -0.358 18.623 19.000 -0.030 0.000 0.822 118 A HN 0.785 nan 8.150 nan 0.000 0.443 119 K N -2.161 118.226 120.400 -0.021 0.000 2.480 119 K HA 0.763 5.083 4.320 -0.000 0.000 0.258 119 K C -1.284 175.278 176.600 -0.063 0.000 0.990 119 K CA -0.659 55.644 56.287 0.026 0.000 0.857 119 K CB 1.953 34.444 32.500 -0.015 0.000 1.384 119 K HN -0.002 nan 8.250 nan 0.000 0.446 120 S N 0.281 115.753 115.700 -0.379 0.000 2.547 120 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 120 S C -1.924 172.417 174.600 -0.432 0.000 1.150 120 S CA -0.833 57.096 58.200 -0.451 0.000 0.850 120 S CB 0.991 63.880 63.200 -0.518 0.000 1.118 120 S HN 0.614 nan 8.310 nan 0.000 0.461 121 F N 0.962 120.696 119.950 -0.359 0.000 2.628 121 F HA 0.526 5.053 4.527 -0.000 0.000 0.309 121 F C -1.265 174.435 175.800 -0.167 0.000 1.108 121 F CA -0.543 57.306 58.000 -0.252 0.000 0.971 121 F CB 1.866 40.772 39.000 -0.157 0.000 1.279 121 F HN 0.604 nan 8.300 nan 0.000 0.441 122 D N 2.637 122.704 120.400 -0.554 0.000 2.651 122 D HA 0.327 4.967 4.640 -0.000 0.000 0.280 122 D C 0.834 176.827 176.300 -0.513 0.000 1.496 122 D CA 0.765 54.548 54.000 -0.361 0.000 0.792 122 D CB 1.252 41.918 40.800 -0.224 0.000 1.144 122 D HN 0.918 nan 8.370 nan 0.000 0.470 123 G N 1.843 109.997 108.800 -1.076 0.000 2.213 123 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.236 123 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.236 123 G C 1.095 175.639 174.900 -0.593 0.000 0.991 123 G CA 0.363 45.108 45.100 -0.592 0.000 0.629 123 G HN 0.441 nan 8.290 nan 0.000 0.517 124 R N -0.909 119.162 120.500 -0.716 0.000 2.526 124 R HA 0.502 4.842 4.340 -0.000 0.000 0.346 124 R C 1.252 177.314 176.300 -0.397 0.000 0.926 124 R CA 0.659 56.523 56.100 -0.394 0.000 1.147 124 R CB 0.337 30.513 30.300 -0.207 0.000 1.629 124 R HN 1.701 nan 8.270 nan 0.000 0.516 125 G N 1.531 109.900 108.800 -0.719 0.000 2.226 125 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.176 125 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.176 125 G C -1.022 173.777 174.900 -0.169 0.000 1.042 125 G CA -0.432 44.439 45.100 -0.382 0.000 0.732 125 G HN 0.273 nan 8.290 nan 0.000 0.494 126 N N -0.472 118.090 118.700 -0.229 0.000 2.434 126 N HA 0.650 5.390 4.740 -0.000 0.000 0.266 126 N C -0.692 174.696 175.510 -0.204 0.000 1.223 126 N CA -0.037 52.973 53.050 -0.066 0.000 0.972 126 N CB 0.535 38.992 38.487 -0.051 0.000 1.207 126 N HN 0.164 nan 8.380 nan 0.000 0.525 127 Y N -0.384 119.947 120.300 0.052 0.000 2.331 127 Y HA 0.372 4.921 4.550 -0.000 0.000 0.334 127 Y C 0.015 175.969 175.900 0.090 0.000 0.960 127 Y CA -0.407 57.743 58.100 0.083 0.000 1.130 127 Y CB 1.518 40.059 38.460 0.135 0.000 1.164 127 Y HN 0.294 nan 8.280 nan 0.000 0.458 128 S N 5.404 121.171 115.700 0.112 0.000 2.600 128 S HA 0.864 5.334 4.470 -0.000 0.000 0.300 128 S C -0.932 173.768 174.600 0.165 0.000 1.087 128 S CA -0.865 57.405 58.200 0.117 0.000 0.965 128 S CB 1.584 64.815 63.200 0.051 0.000 1.089 128 S HN 0.559 nan 8.310 nan 0.000 0.496 129 M N 0.710 120.417 119.600 0.179 0.000 2.373 129 M HA 0.530 5.010 4.480 -0.000 0.000 0.290 129 M C -0.649 175.768 176.300 0.195 0.000 1.143 129 M CA -0.643 54.790 55.300 0.221 0.000 0.949 129 M CB 0.596 33.374 32.600 0.297 0.000 1.756 129 M HN 0.647 nan 8.290 nan 0.000 0.494 130 G N 1.371 110.281 108.800 0.183 0.000 2.377 130 G HA2 0.536 4.496 3.960 -0.000 0.000 0.299 130 G HA3 0.536 4.496 3.960 -0.000 0.000 0.299 130 G C 0.784 175.796 174.900 0.187 0.000 1.150 130 G CA -0.399 44.796 45.100 0.158 0.000 0.847 130 G HN 1.019 nan 8.290 nan 0.000 0.501 131 V N -0.112 119.902 119.914 0.167 0.000 3.041 131 V HA 0.062 4.182 4.120 -0.000 0.000 0.260 131 V C 1.917 178.086 176.094 0.124 0.000 1.105 131 V CA 1.222 63.613 62.300 0.152 0.000 1.125 131 V CB -0.716 31.183 31.823 0.127 0.000 0.730 131 V HN 0.899 nan 8.190 nan 0.000 0.479 132 R N -0.246 120.320 120.500 0.110 0.000 1.345 132 R HA -0.178 4.162 4.340 -0.000 0.000 0.057 132 R C 0.086 176.428 176.300 0.070 0.000 0.948 132 R CA 2.014 58.167 56.100 0.089 0.000 1.970 132 R CB -1.344 29.012 30.300 0.093 0.000 0.291 132 R HN 0.670 nan 8.270 nan 0.000 0.722 133 E N 1.876 122.114 120.200 0.064 0.000 2.256 133 E HA 0.272 4.622 4.350 -0.000 0.000 0.268 133 E C -0.700 175.923 176.600 0.038 0.000 0.877 133 E CA -0.483 55.944 56.400 0.046 0.000 0.757 133 E CB 1.702 31.422 29.700 0.034 0.000 1.183 133 E HN 0.258 nan 8.360 nan 0.000 0.418 134 Q N 3.450 123.273 119.800 0.039 0.000 2.299 134 Q HA 0.359 4.698 4.340 -0.000 0.000 0.246 134 Q C 0.230 176.188 176.000 -0.070 0.000 0.935 134 Q CA -0.746 55.077 55.803 0.033 0.000 0.887 134 Q CB 1.009 29.810 28.738 0.105 0.000 1.223 134 Q HN 0.561 nan 8.270 nan 0.000 0.439 135 I N 0.733 121.187 120.570 -0.193 0.000 2.532 135 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 135 I C 0.570 176.245 176.117 -0.737 0.000 1.014 135 I CA -1.006 60.053 61.300 -0.402 0.000 1.340 135 I CB 0.146 37.887 38.000 -0.431 0.000 1.422 135 I HN 0.865 nan 8.210 nan 0.000 0.528 136 I N 1.594 121.820 120.570 -0.574 0.000 3.045 136 I HA 0.361 4.530 4.170 -0.000 0.000 0.288 136 I C -0.961 174.646 176.117 -0.850 0.000 1.238 136 I CA 0.381 61.344 61.300 -0.560 0.000 1.396 136 I CB 0.166 37.952 38.000 -0.356 0.000 1.355 136 I HN 0.468 nan 8.210 nan 0.000 0.601 137 F N 1.001 120.889 119.950 -0.104 0.000 2.741 137 F HA 0.478 5.005 4.527 -0.000 0.000 0.313 137 F C -2.457 173.282 175.800 -0.102 0.000 1.153 137 F CA -2.162 55.792 58.000 -0.076 0.000 0.931 137 F CB 0.501 39.483 39.000 -0.029 0.000 1.335 137 F HN 0.300 nan 8.300 nan 0.000 0.460 138 P HA 0.149 nan 4.420 nan 0.000 0.258 138 P C -1.038 176.323 177.300 0.101 0.000 1.172 138 P CA 0.590 63.730 63.100 0.066 0.000 0.762 138 P CB 0.019 31.754 31.700 0.059 0.000 0.764 139 E N 2.504 122.750 120.200 0.077 0.000 2.412 139 E HA 0.142 4.492 4.350 -0.000 0.000 0.283 139 E C -0.920 175.794 176.600 0.190 0.000 1.160 139 E CA -0.742 55.732 56.400 0.124 0.000 0.918 139 E CB 0.156 29.952 29.700 0.159 0.000 1.194 139 E HN 0.300 nan 8.360 nan 0.000 0.428 140 I N -1.427 119.279 120.570 0.226 0.000 3.856 140 I HA 0.427 4.597 4.170 -0.000 0.000 0.330 140 I C -0.371 175.868 176.117 0.202 0.000 1.546 140 I CA -0.498 60.965 61.300 0.271 0.000 1.132 140 I CB 0.268 38.353 38.000 0.141 0.000 1.157 140 I HN 0.282 nan 8.210 nan 0.000 0.440 141 D N 0.746 121.299 120.400 0.254 0.000 2.433 141 D HA 0.054 4.694 4.640 -0.000 0.000 0.211 141 D C 1.468 177.882 176.300 0.190 0.000 1.114 141 D CA 0.235 54.329 54.000 0.157 0.000 0.837 141 D CB 0.389 41.267 40.800 0.129 0.000 0.984 141 D HN 0.696 nan 8.370 nan 0.000 0.505 142 Y N -0.022 120.289 120.300 0.019 0.000 2.420 142 Y HA 0.092 4.642 4.550 -0.000 0.000 0.292 142 Y C 1.545 177.448 175.900 0.005 0.000 1.119 142 Y CA 0.422 58.526 58.100 0.006 0.000 1.229 142 Y CB -0.012 38.445 38.460 -0.004 0.000 1.026 142 Y HN -0.281 nan 8.280 nan 0.000 0.554 143 D N 1.547 121.589 120.400 -0.596 0.000 2.117 143 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 143 D C 1.585 177.746 176.300 -0.231 0.000 0.982 143 D CA 1.435 55.088 54.000 -0.579 0.000 0.828 143 D CB -0.042 40.506 40.800 -0.420 0.000 0.967 143 D HN 0.517 nan 8.370 nan 0.000 0.464 144 K N 0.117 120.448 120.400 -0.116 0.000 2.211 144 K HA 0.125 4.444 4.320 -0.000 0.000 0.201 144 K C 0.173 176.757 176.600 -0.028 0.000 1.052 144 K CA 0.085 56.341 56.287 -0.053 0.000 0.973 144 K CB 1.016 33.506 32.500 -0.017 0.000 0.766 144 K HN -0.140 nan 8.250 nan 0.000 0.466 145 V N 2.111 122.021 119.914 -0.007 0.000 3.478 145 V HA -0.188 3.932 4.120 -0.000 0.000 0.498 145 V C -0.832 175.279 176.094 0.030 0.000 0.682 145 V CA 0.056 62.368 62.300 0.020 0.000 2.047 145 V CB -0.548 31.279 31.823 0.008 0.000 2.481 145 V HN 0.437 nan 8.190 nan 0.000 0.507 146 D N 4.164 124.590 120.400 0.044 0.000 2.168 146 D HA 0.500 5.139 4.640 -0.000 0.000 0.246 146 D C 0.290 176.609 176.300 0.032 0.000 1.050 146 D CA -0.777 53.248 54.000 0.041 0.000 0.857 146 D CB 0.832 41.666 40.800 0.056 0.000 1.169 146 D HN 0.429 nan 8.370 nan 0.000 0.453 147 R N 2.864 123.380 120.500 0.026 0.000 2.345 147 R HA 0.282 4.622 4.340 -0.000 0.000 0.331 147 R C -0.583 175.731 176.300 0.024 0.000 1.067 147 R CA -0.248 55.865 56.100 0.022 0.000 0.962 147 R CB -0.436 29.874 30.300 0.017 0.000 0.987 147 R HN 0.386 nan 8.270 nan 0.000 0.451 148 V N 3.697 123.627 119.914 0.025 0.000 3.208 148 V HA -0.202 3.918 4.120 -0.000 0.000 0.459 148 V C -0.263 175.853 176.094 0.036 0.000 0.682 148 V CA 0.283 62.599 62.300 0.027 0.000 1.994 148 V CB -0.591 31.244 31.823 0.020 0.000 2.461 148 V HN 0.736 nan 8.190 nan 0.000 0.495 149 R N 3.193 123.716 120.500 0.039 0.000 2.387 149 R HA 0.836 5.176 4.340 -0.000 0.000 0.314 149 R C 0.480 176.809 176.300 0.049 0.000 0.958 149 R CA 0.184 56.312 56.100 0.046 0.000 0.846 149 R CB 1.801 32.125 30.300 0.040 0.000 1.147 149 R HN 1.834 nan 8.270 nan 0.000 0.447 150 G N 1.673 110.510 108.800 0.061 0.000 2.334 150 G HA2 0.194 4.154 3.960 -0.000 0.000 0.566 150 G HA3 0.194 4.154 3.960 -0.000 0.000 0.566 150 G C -1.373 173.571 174.900 0.073 0.000 1.413 150 G CA -0.746 44.397 45.100 0.071 0.000 0.993 150 G HN 0.525 nan 8.290 nan 0.000 0.642 151 L N -3.161 118.113 121.223 0.085 0.000 2.669 151 L HA 0.995 5.335 4.340 -0.000 0.000 0.255 151 L C -1.386 175.534 176.870 0.083 0.000 1.123 151 L CA -1.321 53.563 54.840 0.072 0.000 0.941 151 L CB 1.535 43.639 42.059 0.074 0.000 1.552 151 L HN 0.459 nan 8.230 nan 0.000 0.394 152 D N 0.017 120.458 120.400 0.067 0.000 2.419 152 D HA 0.790 5.430 4.640 -0.000 0.000 0.234 152 D C -1.049 175.299 176.300 0.079 0.000 1.014 152 D CA 0.020 54.066 54.000 0.077 0.000 0.919 152 D CB 2.876 43.705 40.800 0.047 0.000 1.366 152 D HN 0.555 nan 8.370 nan 0.000 0.490 153 I N 1.070 121.706 120.570 0.110 0.000 2.563 153 I HA 0.121 4.291 4.170 -0.000 0.000 0.281 153 I C -0.637 175.555 176.117 0.126 0.000 1.110 153 I CA -0.316 61.062 61.300 0.130 0.000 1.073 153 I CB 1.899 40.048 38.000 0.248 0.000 1.215 153 I HN -0.005 nan 8.210 nan 0.000 0.460 154 T N 5.504 120.102 114.554 0.073 0.000 2.902 154 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 154 T C 1.129 175.877 174.700 0.079 0.000 1.009 154 T CA -0.390 61.751 62.100 0.069 0.000 1.051 154 T CB 2.177 71.062 68.868 0.028 0.000 0.999 154 T HN 0.307 nan 8.240 nan 0.000 0.474 155 I N 0.789 121.429 120.570 0.117 0.000 3.339 155 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 155 I C 0.984 177.163 176.117 0.103 0.000 1.201 155 I CA 0.524 61.913 61.300 0.149 0.000 1.434 155 I CB -0.869 37.286 38.000 0.258 0.000 1.152 155 I HN 0.764 nan 8.210 nan 0.000 0.443 156 T N 2.310 116.905 114.554 0.068 0.000 3.704 156 T HA -0.175 4.175 4.350 -0.000 0.000 0.388 156 T C 0.543 175.273 174.700 0.049 0.000 0.763 156 T CA 0.961 63.081 62.100 0.034 0.000 2.005 156 T CB -1.814 67.057 68.868 0.005 0.000 1.752 156 T HN 0.444 nan 8.240 nan 0.000 0.747 157 T N 1.348 115.948 114.554 0.076 0.000 2.899 157 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 157 T C 0.565 175.281 174.700 0.026 0.000 1.033 157 T CA -0.167 61.975 62.100 0.070 0.000 1.084 157 T CB 0.647 69.581 68.868 0.110 0.000 0.979 157 T HN 0.368 nan 8.240 nan 0.000 0.532 158 T N 3.935 118.497 114.554 0.013 0.000 2.738 158 T HA 0.666 5.016 4.350 -0.000 0.000 0.298 158 T C -0.051 174.642 174.700 -0.011 0.000 0.962 158 T CA -0.493 61.601 62.100 -0.009 0.000 0.972 158 T CB 0.601 69.463 68.868 -0.011 0.000 0.928 158 T HN 0.811 nan 8.240 nan 0.000 0.474 159 A N 3.030 125.834 122.820 -0.028 0.000 2.566 159 A HA 0.875 5.195 4.320 -0.000 0.000 0.291 159 A C 0.343 177.896 177.584 -0.052 0.000 1.278 159 A CA -0.806 51.213 52.037 -0.029 0.000 0.711 159 A CB 1.265 20.265 19.000 -0.000 0.000 1.332 159 A HN 0.691 nan 8.150 nan 0.000 0.478 160 K N -1.255 119.118 120.400 -0.045 0.000 2.603 160 K HA 0.258 4.578 4.320 -0.000 0.000 0.216 160 K C -0.228 176.377 176.600 0.010 0.000 1.562 160 K CA 0.772 57.035 56.287 -0.039 0.000 1.012 160 K CB 0.557 33.032 32.500 -0.040 0.000 1.280 160 K HN 0.941 nan 8.250 nan 0.000 0.620 161 S N 1.009 116.727 115.700 0.029 0.000 2.541 161 S HA 0.166 4.636 4.470 -0.000 0.000 0.271 161 S C 0.113 174.797 174.600 0.139 0.000 1.133 161 S CA -0.519 57.763 58.200 0.137 0.000 0.876 161 S CB 1.606 64.851 63.200 0.074 0.000 1.105 161 S HN 0.222 nan 8.310 nan 0.000 0.470 162 D N 0.759 121.322 120.400 0.272 0.000 2.384 162 D HA -0.172 4.468 4.640 -0.000 0.000 0.222 162 D C 0.596 177.035 176.300 0.232 0.000 0.976 162 D CA 0.704 54.879 54.000 0.291 0.000 0.915 162 D CB -0.150 40.826 40.800 0.294 0.000 0.896 162 D HN 0.816 nan 8.370 nan 0.000 0.523 163 E N 0.093 120.366 120.200 0.122 0.000 2.494 163 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 163 E C 0.819 177.444 176.600 0.042 0.000 1.074 163 E CA 0.275 56.718 56.400 0.072 0.000 0.867 163 E CB 0.255 29.966 29.700 0.019 0.000 0.924 163 E HN 0.520 nan 8.360 nan 0.000 0.502 164 E N -1.191 119.026 120.200 0.028 0.000 2.614 164 E HA 0.051 4.401 4.350 -0.000 0.000 0.201 164 E C 1.861 178.527 176.600 0.111 0.000 0.889 164 E CA 0.300 56.700 56.400 0.001 0.000 1.564 164 E CB 0.095 29.655 29.700 -0.234 0.000 1.623 164 E HN 0.177 nan 8.360 nan 0.000 0.898 165 G N 3.397 112.287 108.800 0.150 0.000 2.553 165 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.218 165 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.218 165 G C 1.638 176.565 174.900 0.046 0.000 1.195 165 G CA 1.769 47.011 45.100 0.237 0.000 0.779 165 G HN 0.229 nan 8.290 nan 0.000 0.577 166 R N 0.700 121.133 120.500 -0.112 0.000 2.096 166 R HA 0.036 4.376 4.340 -0.000 0.000 0.240 166 R C 2.678 178.943 176.300 -0.058 0.000 1.139 166 R CA 1.958 57.868 56.100 -0.317 0.000 0.952 166 R CB -0.898 29.228 30.300 -0.289 0.000 0.854 166 R HN 0.281 nan 8.270 nan 0.000 0.436 167 A N 1.750 124.608 122.820 0.063 0.000 1.902 167 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 167 A C 2.246 179.880 177.584 0.084 0.000 1.181 167 A CA 1.345 53.446 52.037 0.106 0.000 0.623 167 A CB -0.584 18.568 19.000 0.253 0.000 0.818 167 A HN 0.362 nan 8.150 nan 0.000 0.443 168 L N -0.314 120.977 121.223 0.114 0.000 1.990 168 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 168 L C 2.046 178.996 176.870 0.133 0.000 1.072 168 L CA 1.936 56.851 54.840 0.125 0.000 0.755 168 L CB -0.512 41.627 42.059 0.133 0.000 0.889 168 L HN 0.390 nan 8.230 nan 0.000 0.432 169 L N -0.858 120.423 121.223 0.095 0.000 2.599 169 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 169 L C 2.018 178.744 176.870 -0.239 0.000 1.141 169 L CA 0.485 55.370 54.840 0.076 0.000 0.877 169 L CB -0.468 41.653 42.059 0.102 0.000 1.009 169 L HN 0.330 nan 8.230 nan 0.000 0.447 170 A N -0.569 122.166 122.820 -0.141 0.000 2.267 170 A HA 0.336 4.655 4.320 -0.000 0.000 0.213 170 A C 2.340 179.806 177.584 -0.197 0.000 1.192 170 A CA 0.779 52.726 52.037 -0.149 0.000 0.851 170 A CB -0.079 18.910 19.000 -0.017 0.000 0.881 170 A HN 0.283 nan 8.150 nan 0.000 0.494 171 A N 0.256 122.980 122.820 -0.159 0.000 1.898 171 A HA 0.069 4.388 4.320 -0.000 0.000 0.216 171 A C 1.717 179.390 177.584 0.147 0.000 1.181 171 A CA 1.601 53.627 52.037 -0.019 0.000 0.620 171 A CB -0.703 18.315 19.000 0.031 0.000 0.819 171 A HN 0.982 nan 8.150 nan 0.000 0.442 172 F N -1.894 118.194 119.950 0.229 0.000 2.749 172 F HA 0.455 4.982 4.527 -0.000 0.000 0.300 172 F C -0.007 175.866 175.800 0.121 0.000 1.103 172 F CA -0.543 57.594 58.000 0.228 0.000 1.342 172 F CB -0.490 38.599 39.000 0.148 0.000 1.098 172 F HN 0.174 nan 8.300 nan 0.000 0.586 173 D N 0.672 120.682 120.400 -0.649 0.000 5.791 173 D HA -0.209 4.431 4.640 -0.000 0.000 0.232 173 D C -1.364 174.619 176.300 -0.528 0.000 1.696 173 D CA 0.262 54.012 54.000 -0.416 0.000 1.436 173 D CB -1.006 39.719 40.800 -0.126 0.000 0.597 173 D HN 0.301 nan 8.370 nan 0.000 0.322 174 F N 5.879 125.463 119.950 -0.611 0.000 2.411 174 F HA 0.606 5.133 4.527 -0.000 0.000 0.352 174 F C -1.806 173.825 175.800 -0.282 0.000 1.123 174 F CA -2.073 55.690 58.000 -0.396 0.000 1.044 174 F CB 1.752 40.466 39.000 -0.477 0.000 1.135 174 F HN 0.135 nan 8.300 nan 0.000 0.461 175 P HA 0.042 nan 4.420 nan 0.000 0.216 175 P C -0.209 177.353 177.300 0.436 0.000 1.156 175 P CA 1.016 64.232 63.100 0.193 0.000 0.855 175 P CB 0.111 31.918 31.700 0.179 0.000 0.786 176 F N -3.074 117.140 119.950 0.439 0.000 2.044 176 F HA -0.273 4.254 4.527 -0.000 0.000 0.285 176 F C 0.847 176.625 175.800 -0.037 0.000 0.130 176 F CA 0.063 58.218 58.000 0.258 0.000 0.824 176 F CB -1.228 37.902 39.000 0.216 0.000 3.705 176 F HN -0.146 nan 8.300 nan 0.000 0.324 177 R N 2.067 122.673 120.500 0.176 0.000 2.502 177 R HA 0.215 4.555 4.340 -0.000 0.000 0.292 177 R C -0.060 176.286 176.300 0.076 0.000 0.998 177 R CA 0.330 56.459 56.100 0.049 0.000 1.056 177 R CB 0.121 30.445 30.300 0.039 0.000 0.939 177 R HN 0.345 nan 8.270 nan 0.000 0.411 178 K N 0.000 120.424 120.400 0.039 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 56.312 56.287 0.042 0.000 0.838 178 K CB 0.000 32.529 32.500 0.048 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543