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 2qbe_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 0.000 177.629 177.584 0.076 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 K N 0.049 120.503 120.400 0.090 0.000 2.015 2 K HA -0.182 4.138 4.320 -0.000 0.000 0.220 2 K C 1.661 178.339 176.600 0.130 0.000 1.055 2 K CA 1.816 58.163 56.287 0.099 0.000 0.951 2 K CB -0.534 32.021 32.500 0.091 0.000 0.725 2 K HN 0.392 nan 8.250 nan 0.000 0.449 3 L N 1.267 122.580 121.223 0.149 0.000 2.217 3 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 3 L C 2.505 179.449 176.870 0.124 0.000 1.107 3 L CA 1.966 56.922 54.840 0.193 0.000 0.783 3 L CB -0.898 41.307 42.059 0.244 0.000 0.919 3 L HN 0.405 nan 8.230 nan 0.000 0.442 4 H N 0.642 119.512 119.070 -0.334 0.000 2.319 4 H HA -0.211 4.345 4.556 -0.000 0.000 0.297 4 H C 1.716 176.890 175.328 -0.255 0.000 1.097 4 H CA 2.514 58.032 56.048 -0.884 0.000 1.285 4 H CB 0.017 29.151 29.762 -1.047 0.000 1.368 4 H HN 0.346 nan 8.280 nan 0.000 0.495 5 D N -0.763 119.550 120.400 -0.144 0.000 2.097 5 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 5 D C 1.951 178.278 176.300 0.045 0.000 0.989 5 D CA 1.353 55.296 54.000 -0.095 0.000 0.827 5 D CB -0.856 39.942 40.800 -0.003 0.000 0.966 5 D HN 0.452 nan 8.370 nan 0.000 0.456 6 Y N 0.277 120.615 120.300 0.063 0.000 2.181 6 Y HA -0.377 4.173 4.550 -0.000 0.000 0.284 6 Y C 2.210 178.233 175.900 0.205 0.000 1.179 6 Y CA 1.584 59.778 58.100 0.157 0.000 1.179 6 Y CB -0.626 37.995 38.460 0.269 0.000 0.973 6 Y HN 0.081 nan 8.280 nan 0.000 0.519 7 Y N 1.420 121.971 120.300 0.418 0.000 2.070 7 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 7 Y C 2.703 178.629 175.900 0.045 0.000 1.148 7 Y CA 2.654 60.957 58.100 0.338 0.000 1.125 7 Y CB -0.773 37.890 38.460 0.339 0.000 0.975 7 Y HN 0.060 nan 8.280 nan 0.000 0.492 8 K N 0.330 120.667 120.400 -0.106 0.000 2.103 8 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 8 K C 0.906 177.377 176.600 -0.214 0.000 1.048 8 K CA 1.961 58.116 56.287 -0.219 0.000 0.930 8 K CB -0.451 31.964 32.500 -0.141 0.000 0.716 8 K HN 0.443 nan 8.250 nan 0.000 0.444 9 D N 0.630 120.918 120.400 -0.186 0.000 1.992 9 D HA -0.126 4.514 4.640 -0.000 0.000 0.280 9 D C 1.770 177.898 176.300 -0.288 0.000 1.060 9 D CA 0.328 54.200 54.000 -0.214 0.000 0.877 9 D CB -0.756 39.918 40.800 -0.210 0.000 1.010 9 D HN 0.116 nan 8.370 nan 0.000 0.385 10 E N 1.064 120.988 120.200 -0.460 0.000 2.048 10 E HA -0.120 4.230 4.350 -0.000 0.000 0.202 10 E C 1.005 177.423 176.600 -0.304 0.000 1.021 10 E CA 0.728 56.851 56.400 -0.462 0.000 0.825 10 E CB -0.253 28.924 29.700 -0.872 0.000 0.756 10 E HN 0.026 nan 8.360 nan 0.000 0.454 11 V N 0.028 119.770 119.914 -0.286 0.000 3.816 11 V HA -0.080 4.040 4.120 -0.000 0.000 0.281 11 V C 2.160 178.048 176.094 -0.343 0.000 1.027 11 V CA 0.470 62.619 62.300 -0.251 0.000 1.032 11 V CB 0.693 32.369 31.823 -0.245 0.000 1.226 11 V HN 0.384 nan 8.190 nan 0.000 0.448 12 V N -0.972 118.702 119.914 -0.400 0.000 0.588 12 V HA -0.459 3.661 4.120 -0.000 0.000 0.092 12 V C 2.144 178.168 176.094 -0.118 0.000 1.830 12 V CA 2.966 65.074 62.300 -0.320 0.000 3.401 12 V CB -1.902 29.665 31.823 -0.426 0.000 0.689 12 V HN 1.100 nan 8.190 nan 0.000 0.712 13 K N 1.558 121.878 120.400 -0.135 0.000 2.026 13 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 13 K C 1.951 178.512 176.600 -0.065 0.000 1.048 13 K CA 2.166 58.404 56.287 -0.081 0.000 0.929 13 K CB -0.403 32.040 32.500 -0.096 0.000 0.713 13 K HN 0.645 nan 8.250 nan 0.000 0.439 14 K N 1.554 121.902 120.400 -0.086 0.000 2.059 14 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 14 K C 2.058 178.628 176.600 -0.051 0.000 1.050 14 K CA 1.903 58.147 56.287 -0.071 0.000 0.927 14 K CB -0.254 32.202 32.500 -0.074 0.000 0.714 14 K HN 0.301 nan 8.250 nan 0.000 0.447 15 L N -0.001 121.220 121.223 -0.004 0.000 2.179 15 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 15 L C 2.693 179.552 176.870 -0.018 0.000 1.096 15 L CA 0.273 55.155 54.840 0.069 0.000 0.779 15 L CB -0.432 41.776 42.059 0.248 0.000 0.922 15 L HN 0.156 nan 8.230 nan 0.000 0.443 16 M N 0.443 120.072 119.600 0.049 0.000 2.202 16 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 16 M C 2.256 178.540 176.300 -0.026 0.000 1.063 16 M CA 2.289 57.629 55.300 0.067 0.000 1.097 16 M CB -1.103 31.533 32.600 0.060 0.000 1.382 16 M HN 0.519 nan 8.290 nan 0.000 0.413 17 T N -3.116 111.404 114.554 -0.058 0.000 2.988 17 T HA 0.024 4.374 4.350 -0.000 0.000 0.240 17 T C 1.718 176.347 174.700 -0.118 0.000 1.014 17 T CA 0.346 62.403 62.100 -0.072 0.000 1.155 17 T CB -0.213 68.618 68.868 -0.061 0.000 0.872 17 T HN 0.206 nan 8.240 nan 0.000 0.440 18 E N 1.080 121.193 120.200 -0.145 0.000 2.038 18 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 18 E C 1.405 177.808 176.600 -0.328 0.000 1.000 18 E CA 1.323 57.587 56.400 -0.227 0.000 0.803 18 E CB -0.356 29.198 29.700 -0.242 0.000 0.750 18 E HN 0.612 nan 8.360 nan 0.000 0.448 19 F N 0.577 120.306 119.950 -0.369 0.000 2.797 19 F HA 0.048 4.575 4.527 -0.000 0.000 0.302 19 F C 0.766 176.219 175.800 -0.578 0.000 1.130 19 F CA 0.127 57.778 58.000 -0.581 0.000 1.387 19 F CB 0.093 38.426 39.000 -1.110 0.000 1.107 19 F HN 0.027 nan 8.300 nan 0.000 0.577 20 N N 0.778 119.356 118.700 -0.204 0.000 2.705 20 N HA -0.288 4.452 4.740 -0.000 0.000 0.255 20 N C -0.967 174.541 175.510 -0.004 0.000 1.008 20 N CA 0.338 53.337 53.050 -0.085 0.000 0.742 20 N CB -1.518 36.945 38.487 -0.040 0.000 0.906 20 N HN 0.145 nan 8.380 nan 0.000 0.541 21 Y N 0.044 120.390 120.300 0.077 0.000 2.314 21 Y HA 0.241 4.791 4.550 -0.000 0.000 0.334 21 Y C 1.993 177.906 175.900 0.022 0.000 1.266 21 Y CA -0.613 57.513 58.100 0.043 0.000 1.391 21 Y CB 0.499 38.976 38.460 0.028 0.000 1.306 21 Y HN 0.212 nan 8.280 nan 0.000 0.558 22 N N -0.385 118.437 118.700 0.203 0.000 2.432 22 N HA -0.018 4.722 4.740 -0.000 0.000 0.174 22 N C -0.072 175.478 175.510 0.065 0.000 1.037 22 N CA 0.363 53.473 53.050 0.100 0.000 0.892 22 N CB 0.356 38.885 38.487 0.070 0.000 1.049 22 N HN 0.308 nan 8.380 nan 0.000 0.442 23 S N 0.418 116.146 115.700 0.047 0.000 2.519 23 S HA 0.253 4.723 4.470 -0.000 0.000 0.309 23 S C 0.853 175.453 174.600 -0.001 0.000 1.100 23 S CA -0.608 57.599 58.200 0.012 0.000 1.059 23 S CB 1.886 65.079 63.200 -0.011 0.000 1.008 23 S HN -0.021 nan 8.310 nan 0.000 0.478 24 V N 6.084 126.004 119.914 0.010 0.000 2.660 24 V HA -0.067 4.053 4.120 -0.000 0.000 0.257 24 V C 1.337 177.429 176.094 -0.004 0.000 1.088 24 V CA 1.888 64.192 62.300 0.005 0.000 1.106 24 V CB -0.409 31.414 31.823 0.001 0.000 0.686 24 V HN 0.873 nan 8.190 nan 0.000 0.481 25 M N 0.588 120.181 119.600 -0.013 0.000 3.607 25 M HA 0.264 4.744 4.480 -0.000 0.000 0.206 25 M C 0.671 176.933 176.300 -0.063 0.000 1.314 25 M CA 0.549 55.842 55.300 -0.012 0.000 1.526 25 M CB -0.224 32.374 32.600 -0.004 0.000 1.101 25 M HN 0.418 nan 8.290 nan 0.000 0.539 26 Q N -0.102 119.623 119.800 -0.125 0.000 2.451 26 Q HA 0.166 4.506 4.340 -0.000 0.000 0.216 26 Q C -0.263 175.506 176.000 -0.384 0.000 0.746 26 Q CA 0.643 56.278 55.803 -0.281 0.000 0.940 26 Q CB 0.321 28.815 28.738 -0.408 0.000 1.311 26 Q HN 0.301 nan 8.270 nan 0.000 0.481 27 V N 2.782 122.518 119.914 -0.297 0.000 2.703 27 V HA 0.070 4.190 4.120 -0.000 0.000 0.300 27 V C -2.304 173.835 176.094 0.077 0.000 1.063 27 V CA -0.727 61.519 62.300 -0.090 0.000 1.240 27 V CB -0.851 31.025 31.823 0.087 0.000 0.845 27 V HN 0.089 nan 8.190 nan 0.000 0.476 28 P HA 0.039 nan 4.420 nan 0.000 0.242 28 P C -0.210 177.234 177.300 0.239 0.000 1.116 28 P CA 0.614 63.778 63.100 0.107 0.000 0.954 28 P CB 0.027 31.790 31.700 0.105 0.000 0.908 29 R N 2.061 122.654 120.500 0.156 0.000 2.560 29 R HA 0.370 4.710 4.340 -0.000 0.000 0.270 29 R C -0.228 176.039 176.300 -0.054 0.000 1.074 29 R CA -0.814 55.301 56.100 0.027 0.000 1.140 29 R CB 0.135 30.473 30.300 0.064 0.000 1.073 29 R HN 0.114 nan 8.270 nan 0.000 0.527 30 V N 2.050 121.864 119.914 -0.165 0.000 2.387 30 V HA 0.082 4.202 4.120 -0.000 0.000 0.260 30 V C 0.113 175.973 176.094 -0.390 0.000 1.054 30 V CA -0.169 61.945 62.300 -0.309 0.000 0.967 30 V CB 0.556 32.004 31.823 -0.624 0.000 1.036 30 V HN 0.598 nan 8.190 nan 0.000 0.481 31 E N 7.561 127.617 120.200 -0.240 0.000 1.986 31 E HA 0.253 4.603 4.350 -0.000 0.000 0.264 31 E C 0.131 176.604 176.600 -0.212 0.000 1.023 31 E CA -0.684 55.599 56.400 -0.195 0.000 0.834 31 E CB 0.088 29.735 29.700 -0.089 0.000 1.111 31 E HN 0.578 nan 8.360 nan 0.000 0.417 32 K N 3.069 123.285 120.400 -0.308 0.000 6.252 32 K HA -0.238 4.082 4.320 -0.000 0.000 0.630 32 K C -1.036 175.470 176.600 -0.156 0.000 2.448 32 K CA 0.649 56.788 56.287 -0.246 0.000 1.821 32 K CB -0.758 31.648 32.500 -0.157 0.000 1.885 32 K HN 0.429 nan 8.250 nan 0.000 0.271 33 I N 3.819 124.318 120.570 -0.118 0.000 2.720 33 I HA 0.056 4.226 4.170 -0.000 0.000 0.287 33 I C 2.118 178.200 176.117 -0.060 0.000 1.090 33 I CA 0.849 62.147 61.300 -0.004 0.000 1.384 33 I CB 1.317 39.409 38.000 0.154 0.000 1.420 33 I HN 0.902 nan 8.210 nan 0.000 0.575 34 T N 2.596 117.135 114.554 -0.024 0.000 3.044 34 T HA 0.368 4.718 4.350 -0.000 0.000 0.237 34 T C 0.503 175.158 174.700 -0.075 0.000 1.001 34 T CA -0.160 61.910 62.100 -0.050 0.000 1.160 34 T CB -0.350 68.509 68.868 -0.016 0.000 0.889 34 T HN 0.339 nan 8.240 nan 0.000 0.442 35 L N 1.885 123.085 121.223 -0.039 0.000 0.809 35 L HA -0.189 4.151 4.340 -0.000 0.000 0.364 35 L C 0.517 177.365 176.870 -0.038 0.000 1.004 35 L CA 0.462 55.273 54.840 -0.047 0.000 1.222 35 L CB -0.581 41.390 42.059 -0.148 0.000 0.271 35 L HN 0.636 nan 8.230 nan 0.000 0.176 36 N N 2.818 121.508 118.700 -0.015 0.000 3.225 36 N HA 0.194 4.934 4.740 -0.000 0.000 0.250 36 N C 0.400 175.901 175.510 -0.015 0.000 0.980 36 N CA 0.535 53.575 53.050 -0.018 0.000 1.117 36 N CB 0.399 38.880 38.487 -0.009 0.000 1.488 36 N HN 0.630 nan 8.380 nan 0.000 0.833 37 M N 1.032 120.629 119.600 -0.005 0.000 3.865 37 M HA -0.094 4.386 4.480 -0.000 0.000 0.160 37 M C -0.851 175.438 176.300 -0.017 0.000 1.498 37 M CA 0.568 55.865 55.300 -0.005 0.000 1.040 37 M CB -1.177 31.423 32.600 0.000 0.000 1.331 37 M HN 0.388 nan 8.290 nan 0.000 0.362 38 G N 3.471 112.258 108.800 -0.022 0.000 3.008 38 G HA2 0.357 4.317 3.960 -0.000 0.000 0.272 38 G HA3 0.357 4.317 3.960 -0.000 0.000 0.272 38 G C 0.783 175.660 174.900 -0.038 0.000 0.764 38 G CA 0.127 45.207 45.100 -0.034 0.000 2.029 38 G HN 0.964 nan 8.290 nan 0.000 0.587 39 V N 3.081 122.976 119.914 -0.032 0.000 2.250 39 V HA -0.001 4.119 4.120 -0.000 0.000 0.253 39 V C 2.273 178.347 176.094 -0.034 0.000 1.065 39 V CA 3.343 65.625 62.300 -0.030 0.000 1.039 39 V CB -0.769 31.036 31.823 -0.030 0.000 0.647 39 V HN 1.539 nan 8.190 nan 0.000 0.446 40 G N -0.757 108.021 108.800 -0.036 0.000 2.561 40 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.289 40 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.289 40 G C 0.528 175.433 174.900 0.009 0.000 1.169 40 G CA 1.542 46.627 45.100 -0.025 0.000 0.980 40 G HN 1.137 nan 8.290 nan 0.000 0.550 41 E N -1.005 119.209 120.200 0.023 0.000 3.676 41 E HA -0.346 4.004 4.350 -0.000 0.000 0.424 41 E C 2.043 178.704 176.600 0.101 0.000 1.535 41 E CA 3.699 60.132 56.400 0.055 0.000 1.478 41 E CB -1.648 28.068 29.700 0.025 0.000 1.384 41 E HN 2.722 nan 8.360 nan 0.000 0.349 42 A N 0.786 123.626 122.820 0.034 0.000 3.386 42 A HA -0.425 3.895 4.320 -0.000 0.000 0.340 42 A C 1.682 179.302 177.584 0.060 0.000 1.797 42 A CA 3.911 55.942 52.037 -0.010 0.000 0.939 42 A CB -2.125 16.779 19.000 -0.160 0.000 1.453 42 A HN 1.223 nan 8.150 nan 0.000 0.623 43 I N -0.265 120.428 120.570 0.206 0.000 2.972 43 I HA -0.366 3.804 4.170 -0.000 0.000 0.209 43 I C 2.538 178.716 176.117 0.101 0.000 0.859 43 I CA 3.933 65.361 61.300 0.213 0.000 1.161 43 I CB -1.157 36.976 38.000 0.221 0.000 0.895 43 I HN 1.833 nan 8.210 nan 0.000 0.355 44 A N -1.181 121.687 122.820 0.080 0.000 1.896 44 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 44 A C 2.262 179.865 177.584 0.033 0.000 1.206 44 A CA 2.752 54.819 52.037 0.049 0.000 0.647 44 A CB -1.049 17.976 19.000 0.042 0.000 0.828 44 A HN 0.815 nan 8.150 nan 0.000 0.455 45 D N -3.503 116.911 120.400 0.024 0.000 2.856 45 D HA 0.020 4.660 4.640 -0.000 0.000 0.283 45 D C 0.592 176.889 176.300 -0.004 0.000 1.051 45 D CA 0.923 54.928 54.000 0.009 0.000 0.965 45 D CB 0.237 41.038 40.800 0.003 0.000 1.201 45 D HN 0.300 nan 8.370 nan 0.000 0.474 46 K N -0.789 119.600 120.400 -0.017 0.000 3.483 46 K HA -0.232 4.088 4.320 -0.000 0.000 0.288 46 K C 1.464 178.032 176.600 -0.053 0.000 0.894 46 K CA 1.576 57.832 56.287 -0.052 0.000 1.245 46 K CB -1.116 31.358 32.500 -0.044 0.000 1.368 46 K HN 0.117 nan 8.250 nan 0.000 0.477 47 K N 1.618 121.999 120.400 -0.033 0.000 2.243 47 K HA 0.075 4.395 4.320 -0.000 0.000 0.201 47 K C 2.023 178.605 176.600 -0.029 0.000 1.051 47 K CA 1.056 57.324 56.287 -0.031 0.000 0.970 47 K CB -0.111 32.377 32.500 -0.020 0.000 0.755 47 K HN 0.483 nan 8.250 nan 0.000 0.465 48 L N -1.122 120.086 121.223 -0.025 0.000 2.353 48 L HA -0.049 4.291 4.340 -0.000 0.000 0.220 48 L C 1.808 178.660 176.870 -0.030 0.000 1.133 48 L CA 0.878 55.705 54.840 -0.021 0.000 0.798 48 L CB -0.436 41.615 42.059 -0.014 0.000 0.922 48 L HN 0.042 nan 8.230 nan 0.000 0.445 49 L N 2.050 123.246 121.223 -0.044 0.000 1.973 49 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 49 L C 2.549 179.391 176.870 -0.048 0.000 1.073 49 L CA 2.577 57.383 54.840 -0.056 0.000 0.746 49 L CB -1.155 40.851 42.059 -0.088 0.000 0.891 49 L HN 0.620 nan 8.230 nan 0.000 0.433 50 D N -1.653 118.718 120.400 -0.048 0.000 2.265 50 D HA -0.226 4.414 4.640 -0.000 0.000 0.208 50 D C 1.480 177.761 176.300 -0.032 0.000 0.977 50 D CA 1.145 55.120 54.000 -0.041 0.000 0.871 50 D CB -0.527 40.249 40.800 -0.040 0.000 0.925 50 D HN 0.557 nan 8.370 nan 0.000 0.485 51 N N 1.036 119.720 118.700 -0.028 0.000 2.109 51 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 51 N C 2.092 177.592 175.510 -0.016 0.000 1.034 51 N CA 1.018 54.056 53.050 -0.020 0.000 0.846 51 N CB -0.112 38.365 38.487 -0.016 0.000 1.010 51 N HN 0.165 nan 8.380 nan 0.000 0.425 52 A N 1.108 123.917 122.820 -0.018 0.000 2.070 52 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 52 A C 2.209 179.784 177.584 -0.015 0.000 1.159 52 A CA 1.572 53.602 52.037 -0.012 0.000 0.656 52 A CB -0.486 18.504 19.000 -0.017 0.000 0.800 52 A HN 0.382 nan 8.150 nan 0.000 0.453 53 A N -0.091 122.714 122.820 -0.026 0.000 1.843 53 A HA 0.296 4.616 4.320 -0.000 0.000 0.213 53 A C 2.517 180.084 177.584 -0.030 0.000 1.202 53 A CA 1.653 53.671 52.037 -0.031 0.000 0.607 53 A CB -1.219 17.759 19.000 -0.038 0.000 0.847 53 A HN 1.067 nan 8.150 nan 0.000 0.445 54 A N -0.042 122.761 122.820 -0.028 0.000 1.986 54 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 54 A C 1.710 179.279 177.584 -0.024 0.000 1.171 54 A CA 2.342 54.361 52.037 -0.029 0.000 0.640 54 A CB -0.826 18.158 19.000 -0.028 0.000 0.811 54 A HN 0.529 nan 8.150 nan 0.000 0.451 55 D N -0.740 119.653 120.400 -0.011 0.000 2.097 55 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 55 D C 1.839 178.144 176.300 0.009 0.000 0.989 55 D CA 0.726 54.731 54.000 0.009 0.000 0.827 55 D CB -0.074 40.743 40.800 0.029 0.000 0.966 55 D HN 0.230 nan 8.370 nan 0.000 0.456 56 L N 0.477 121.699 121.223 -0.003 0.000 2.093 56 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 56 L C 2.181 179.018 176.870 -0.054 0.000 1.085 56 L CA 1.196 56.023 54.840 -0.020 0.000 0.755 56 L CB -1.130 40.911 42.059 -0.030 0.000 0.904 56 L HN 0.007 nan 8.230 nan 0.000 0.435 57 A N -0.758 122.032 122.820 -0.050 0.000 2.131 57 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 57 A C 2.325 179.870 177.584 -0.066 0.000 1.158 57 A CA 1.633 53.635 52.037 -0.059 0.000 0.665 57 A CB -0.351 18.619 19.000 -0.048 0.000 0.795 57 A HN 0.475 nan 8.150 nan 0.000 0.460 58 A N -0.278 122.503 122.820 -0.065 0.000 1.909 58 A HA 0.221 4.541 4.320 -0.000 0.000 0.209 58 A C 1.930 179.438 177.584 -0.127 0.000 1.247 58 A CA 0.781 52.769 52.037 -0.081 0.000 0.660 58 A CB -0.412 18.549 19.000 -0.064 0.000 0.910 58 A HN 0.372 nan 8.150 nan 0.000 0.465 59 I N 1.203 121.689 120.570 -0.139 0.000 2.315 59 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 59 I C 0.970 176.981 176.117 -0.177 0.000 1.125 59 I CA 1.199 62.346 61.300 -0.254 0.000 1.392 59 I CB -0.262 37.681 38.000 -0.096 0.000 1.065 59 I HN 0.413 nan 8.210 nan 0.000 0.424 60 S N -0.395 115.216 115.700 -0.149 0.000 2.536 60 S HA 0.539 5.009 4.470 -0.000 0.000 0.298 60 S C 0.592 175.127 174.600 -0.108 0.000 1.083 60 S CA -0.371 57.732 58.200 -0.162 0.000 0.995 60 S CB 1.764 64.825 63.200 -0.233 0.000 1.058 60 S HN 0.201 nan 8.310 nan 0.000 0.488 61 G N 1.026 109.776 108.800 -0.084 0.000 2.956 61 G HA2 0.176 4.136 3.960 -0.000 0.000 0.207 61 G HA3 0.176 4.136 3.960 -0.000 0.000 0.207 61 G C 0.604 175.468 174.900 -0.060 0.000 1.162 61 G CA -0.052 45.012 45.100 -0.059 0.000 0.796 61 G HN 0.778 nan 8.290 nan 0.000 0.527 62 Q N -0.231 119.523 119.800 -0.077 0.000 2.527 62 Q HA 0.447 4.787 4.340 -0.000 0.000 0.220 62 Q C -0.788 175.173 176.000 -0.065 0.000 1.014 62 Q CA -0.940 54.822 55.803 -0.069 0.000 0.978 62 Q CB 0.943 29.633 28.738 -0.079 0.000 1.245 62 Q HN 0.051 nan 8.270 nan 0.000 0.513 63 K N 1.021 121.386 120.400 -0.058 0.000 2.240 63 K HA 0.429 4.749 4.320 -0.000 0.000 0.271 63 K C -2.386 174.180 176.600 -0.056 0.000 1.018 63 K CA -1.703 54.553 56.287 -0.052 0.000 0.874 63 K CB 0.803 33.278 32.500 -0.043 0.000 1.098 63 K HN 0.278 nan 8.250 nan 0.000 0.458 64 P HA -0.048 nan 4.420 nan 0.000 0.267 64 P C -1.102 176.169 177.300 -0.048 0.000 1.200 64 P CA -0.301 62.767 63.100 -0.055 0.000 0.772 64 P CB 0.447 32.117 31.700 -0.050 0.000 0.855 65 L N 4.913 126.107 121.223 -0.048 0.000 2.426 65 L HA 0.364 4.704 4.340 -0.000 0.000 0.255 65 L C -0.089 176.757 176.870 -0.040 0.000 1.080 65 L CA -0.510 54.305 54.840 -0.042 0.000 0.960 65 L CB -0.484 41.551 42.059 -0.040 0.000 1.326 65 L HN 0.325 nan 8.230 nan 0.000 0.441 66 I N 4.175 124.719 120.570 -0.042 0.000 2.996 66 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 66 I C 0.660 176.752 176.117 -0.042 0.000 1.173 66 I CA 0.245 61.517 61.300 -0.047 0.000 1.396 66 I CB 0.118 38.085 38.000 -0.055 0.000 1.470 66 I HN 0.788 nan 8.210 nan 0.000 0.586 67 T N 4.136 118.668 114.554 -0.037 0.000 2.813 67 T HA 0.351 4.701 4.350 -0.000 0.000 0.297 67 T C 0.063 174.749 174.700 -0.023 0.000 1.036 67 T CA -0.506 61.578 62.100 -0.026 0.000 1.044 67 T CB 1.581 70.436 68.868 -0.021 0.000 0.993 67 T HN 0.557 nan 8.240 nan 0.000 0.535 68 K N -0.238 120.160 120.400 -0.005 0.000 2.312 68 K HA 0.819 5.139 4.320 -0.000 0.000 0.236 68 K C 0.473 177.097 176.600 0.041 0.000 1.079 68 K CA -0.504 55.793 56.287 0.017 0.000 0.900 68 K CB 0.821 33.335 32.500 0.022 0.000 1.297 68 K HN 0.881 nan 8.250 nan 0.000 0.498 69 A N 0.169 123.036 122.820 0.078 0.000 2.372 69 A HA 0.444 4.764 4.320 -0.000 0.000 0.271 69 A C 0.771 178.383 177.584 0.048 0.000 1.470 69 A CA 0.663 52.745 52.037 0.075 0.000 0.827 69 A CB 0.249 19.312 19.000 0.105 0.000 1.405 69 A HN 0.698 nan 8.150 nan 0.000 0.536 70 R N -2.208 118.318 120.500 0.043 0.000 3.643 70 R HA 0.077 4.417 4.340 -0.000 0.000 0.069 70 R C 1.511 177.829 176.300 0.030 0.000 0.766 70 R CA 0.798 56.917 56.100 0.031 0.000 2.179 70 R CB -0.666 29.649 30.300 0.025 0.000 1.514 70 R HN 0.652 nan 8.270 nan 0.000 0.455 71 K N 0.913 121.333 120.400 0.034 0.000 2.186 71 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 71 K C 0.866 177.484 176.600 0.029 0.000 1.052 71 K CA 1.583 57.889 56.287 0.032 0.000 0.965 71 K CB 0.109 32.633 32.500 0.039 0.000 0.746 71 K HN 0.255 nan 8.250 nan 0.000 0.457 72 S N -1.239 114.481 115.700 0.033 0.000 2.025 72 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 72 S C 0.263 174.874 174.600 0.018 0.000 1.075 72 S CA 1.288 59.500 58.200 0.020 0.000 1.586 72 S CB -1.500 61.707 63.200 0.011 0.000 2.055 72 S HN 0.125 nan 8.310 nan 0.000 0.569 73 V N 2.591 122.518 119.914 0.022 0.000 1.909 73 V HA 0.565 4.685 4.120 -0.000 0.000 0.253 73 V C 0.607 176.718 176.094 0.028 0.000 1.734 73 V CA 0.674 62.982 62.300 0.013 0.000 1.661 73 V CB -0.911 30.918 31.823 0.009 0.000 1.552 73 V HN 0.765 nan 8.190 nan 0.000 0.506 74 A N 1.540 124.386 122.820 0.043 0.000 2.318 74 A HA 0.724 5.044 4.320 -0.000 0.000 0.317 74 A C 1.350 178.914 177.584 -0.033 0.000 1.159 74 A CA 0.077 52.177 52.037 0.104 0.000 0.799 74 A CB 1.440 20.619 19.000 0.298 0.000 1.194 74 A HN 0.580 nan 8.150 nan 0.000 0.479 75 G N 1.283 109.916 108.800 -0.278 0.000 2.459 75 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 75 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 75 G C 1.129 175.859 174.900 -0.284 0.000 1.183 75 G CA 1.543 46.431 45.100 -0.354 0.000 0.776 75 G HN 0.700 nan 8.290 nan 0.000 0.552 76 F N 0.674 120.605 119.950 -0.032 0.000 2.063 76 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 76 F C 1.910 177.671 175.800 -0.066 0.000 1.105 76 F CA 1.697 59.676 58.000 -0.035 0.000 1.215 76 F CB -0.451 38.536 39.000 -0.022 0.000 0.972 76 F HN 0.283 nan 8.300 nan 0.000 0.483 77 K N -2.326 118.158 120.400 0.139 0.000 5.913 77 K HA 0.239 4.559 4.320 -0.000 0.000 0.662 77 K C -1.359 175.197 176.600 -0.073 0.000 1.015 77 K CA -0.325 55.943 56.287 -0.032 0.000 0.998 77 K CB -0.727 31.697 32.500 -0.126 0.000 1.859 77 K HN -0.156 nan 8.250 nan 0.000 0.931 78 I N 0.922 121.327 120.570 -0.275 0.000 8.900 78 I HA -0.180 3.990 4.170 -0.000 0.000 0.126 78 I C -1.162 174.871 176.117 -0.139 0.000 1.856 78 I CA 1.427 62.569 61.300 -0.262 0.000 2.051 78 I CB -0.249 37.727 38.000 -0.039 0.000 3.903 78 I HN 0.541 nan 8.210 nan 0.000 0.173 79 R N 4.670 125.108 120.500 -0.103 0.000 2.607 79 R HA 0.648 4.988 4.340 -0.000 0.000 0.278 79 R C 0.263 176.578 176.300 0.026 0.000 1.637 79 R CA -0.486 55.597 56.100 -0.030 0.000 1.325 79 R CB 1.212 31.489 30.300 -0.038 0.000 1.211 79 R HN 0.523 nan 8.270 nan 0.000 0.565 80 Q N 0.820 120.638 119.800 0.030 0.000 1.825 80 Q HA -0.320 4.020 4.340 -0.000 0.000 0.182 80 Q C 0.966 177.005 176.000 0.065 0.000 2.920 80 Q CA 2.662 58.490 55.803 0.041 0.000 0.243 80 Q CB -1.559 27.197 28.738 0.031 0.000 0.346 80 Q HN 0.752 nan 8.270 nan 0.000 0.383 81 G N -1.803 107.045 108.800 0.079 0.000 3.048 81 G HA2 0.247 4.207 3.960 -0.000 0.000 0.151 81 G HA3 0.247 4.207 3.960 -0.000 0.000 0.151 81 G C -0.515 174.499 174.900 0.189 0.000 1.803 81 G CA 0.298 45.456 45.100 0.097 0.000 1.047 81 G HN 1.105 nan 8.290 nan 0.000 0.513 82 Y N -0.952 119.348 120.300 0.001 0.000 2.611 82 Y HA -0.149 4.401 4.550 -0.000 0.000 0.032 82 Y C -2.366 173.530 175.900 -0.007 0.000 1.807 82 Y CA -0.266 57.834 58.100 -0.000 0.000 1.343 82 Y CB -1.043 37.420 38.460 0.005 0.000 1.994 82 Y HN 0.383 nan 8.280 nan 0.000 0.270 83 P HA 0.264 nan 4.420 nan 0.000 0.268 83 P C 0.122 177.290 177.300 -0.220 0.000 1.208 83 P CA 0.483 63.428 63.100 -0.258 0.000 0.777 83 P CB 0.668 32.192 31.700 -0.294 0.000 0.875 84 I N -0.481 120.035 120.570 -0.089 0.000 4.494 84 I HA 0.338 4.508 4.170 -0.000 0.000 0.393 84 I C 0.283 176.377 176.117 -0.037 0.000 1.100 84 I CA 0.536 61.818 61.300 -0.030 0.000 1.300 84 I CB 0.158 38.188 38.000 0.050 0.000 2.388 84 I HN 0.562 nan 8.210 nan 0.000 0.754 85 G N -0.210 108.563 108.800 -0.045 0.000 2.494 85 G HA2 0.536 4.496 3.960 -0.000 0.000 0.308 85 G HA3 0.536 4.496 3.960 -0.000 0.000 0.308 85 G C -1.493 173.383 174.900 -0.040 0.000 1.263 85 G CA 0.165 45.242 45.100 -0.039 0.000 0.840 85 G HN 0.514 nan 8.290 nan 0.000 0.479 86 C N -0.223 119.055 119.300 -0.036 0.000 2.944 86 C HA 0.458 4.918 4.460 -0.000 0.000 0.348 86 C C 0.985 175.951 174.990 -0.040 0.000 0.862 86 C CA -0.661 58.333 59.018 -0.039 0.000 1.131 86 C CB -0.468 27.248 27.740 -0.040 0.000 1.552 86 C HN 1.221 nan 8.230 nan 0.000 0.630 87 K N 1.562 121.939 120.400 -0.039 0.000 1.972 87 K HA 0.023 4.343 4.320 -0.000 0.000 0.227 87 K C 0.575 177.138 176.600 -0.062 0.000 1.046 87 K CA 1.801 58.062 56.287 -0.043 0.000 1.013 87 K CB -0.651 31.826 32.500 -0.038 0.000 0.741 87 K HN 1.306 nan 8.250 nan 0.000 0.446 88 V N 1.936 121.809 119.914 -0.068 0.000 4.700 88 V HA -0.201 3.919 4.120 -0.000 0.000 0.388 88 V C 0.362 176.384 176.094 -0.121 0.000 0.654 88 V CA 0.538 62.783 62.300 -0.092 0.000 1.587 88 V CB -2.763 28.999 31.823 -0.103 0.000 1.932 88 V HN 0.827 nan 8.190 nan 0.000 0.480 89 T N 2.326 116.818 114.554 -0.104 0.000 2.681 89 T HA 0.603 4.953 4.350 -0.000 0.000 0.333 89 T C 0.060 174.664 174.700 -0.159 0.000 1.049 89 T CA -0.535 61.494 62.100 -0.117 0.000 1.002 89 T CB 0.995 69.812 68.868 -0.085 0.000 1.161 89 T HN 0.419 nan 8.240 nan 0.000 0.519 90 L N 0.972 122.101 121.223 -0.157 0.000 2.342 90 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 90 L C -0.113 176.690 176.870 -0.112 0.000 1.008 90 L CA -0.831 53.908 54.840 -0.167 0.000 0.818 90 L CB 1.922 43.870 42.059 -0.187 0.000 1.296 90 L HN 0.730 nan 8.230 nan 0.000 0.427 91 R N 1.820 122.271 120.500 -0.082 0.000 2.265 91 R HA 0.409 4.749 4.340 -0.000 0.000 0.328 91 R C 0.934 177.227 176.300 -0.013 0.000 0.969 91 R CA -0.130 55.941 56.100 -0.047 0.000 0.832 91 R CB 0.258 30.536 30.300 -0.036 0.000 1.139 91 R HN 0.836 nan 8.270 nan 0.000 0.457 92 G N 3.402 112.200 108.800 -0.004 0.000 3.534 92 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.278 92 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.278 92 G C 1.060 176.056 174.900 0.161 0.000 0.991 92 G CA 1.178 46.326 45.100 0.080 0.000 0.904 92 G HN 0.617 nan 8.290 nan 0.000 1.258 93 E N 0.085 120.344 120.200 0.098 0.000 2.021 93 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 93 E C 2.581 179.260 176.600 0.132 0.000 1.015 93 E CA 1.582 58.044 56.400 0.104 0.000 0.824 93 E CB -0.425 29.303 29.700 0.046 0.000 0.762 93 E HN 0.490 nan 8.360 nan 0.000 0.454 94 R N 0.634 121.181 120.500 0.078 0.000 2.117 94 R HA -0.140 4.200 4.340 -0.000 0.000 0.243 94 R C 2.355 178.727 176.300 0.119 0.000 1.143 94 R CA 1.472 57.617 56.100 0.074 0.000 0.968 94 R CB -0.376 29.932 30.300 0.013 0.000 0.863 94 R HN 0.179 nan 8.270 nan 0.000 0.444 95 M N -0.835 118.813 119.600 0.080 0.000 2.084 95 M HA -0.248 4.232 4.480 -0.000 0.000 0.259 95 M C 1.623 178.013 176.300 0.150 0.000 1.072 95 M CA 1.885 57.213 55.300 0.046 0.000 1.107 95 M CB -0.818 31.705 32.600 -0.128 0.000 1.299 95 M HN 0.338 nan 8.290 nan 0.000 0.413 96 W N 1.203 122.544 121.300 0.069 0.000 2.358 96 W HA -0.211 4.449 4.660 0.000 0.000 0.303 96 W C 2.378 178.979 176.519 0.136 0.000 1.208 96 W CA 1.826 59.221 57.345 0.084 0.000 1.274 96 W CB -0.942 28.528 29.460 0.018 0.000 1.138 96 W HN 0.476 nan 8.180 nan 0.000 0.515 97 E N 0.433 120.830 120.200 0.328 0.000 2.160 97 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 97 E C 1.990 178.698 176.600 0.180 0.000 0.991 97 E CA 1.333 57.857 56.400 0.206 0.000 0.810 97 E CB -0.989 28.801 29.700 0.149 0.000 0.742 97 E HN 0.237 nan 8.360 nan 0.000 0.466 98 F N 0.596 120.588 119.950 0.070 0.000 2.128 98 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 98 F C 2.131 177.957 175.800 0.044 0.000 1.100 98 F CA 1.283 59.295 58.000 0.019 0.000 1.260 98 F CB -0.855 38.145 39.000 -0.000 0.000 1.009 98 F HN 0.034 nan 8.300 nan 0.000 0.476 99 F N 1.418 121.303 119.950 -0.109 0.000 2.346 99 F HA -0.187 4.340 4.527 -0.000 0.000 0.301 99 F C 2.173 177.831 175.800 -0.238 0.000 1.070 99 F CA 1.882 59.746 58.000 -0.226 0.000 1.407 99 F CB -0.358 38.548 39.000 -0.156 0.000 1.072 99 F HN 0.242 nan 8.300 nan 0.000 0.543 100 E N 0.042 120.186 120.200 -0.092 0.000 2.099 100 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 100 E C 2.345 178.809 176.600 -0.226 0.000 0.962 100 E CA 0.795 57.116 56.400 -0.133 0.000 0.826 100 E CB -0.360 29.349 29.700 0.016 0.000 0.788 100 E HN 0.237 nan 8.360 nan 0.000 0.461 101 R N 0.202 120.574 120.500 -0.213 0.000 2.134 101 R HA -0.139 4.201 4.340 -0.000 0.000 0.248 101 R C 1.078 177.194 176.300 -0.306 0.000 1.143 101 R CA 1.504 57.468 56.100 -0.225 0.000 0.957 101 R CB -0.762 29.417 30.300 -0.201 0.000 0.867 101 R HN 0.302 nan 8.270 nan 0.000 0.441 102 L N -2.041 118.869 121.223 -0.523 0.000 2.416 102 L HA 0.225 4.565 4.340 -0.000 0.000 0.263 102 L C 1.113 177.669 176.870 -0.522 0.000 1.065 102 L CA -0.196 54.357 54.840 -0.479 0.000 0.798 102 L CB 0.333 42.029 42.059 -0.605 0.000 1.267 102 L HN 0.382 nan 8.230 nan 0.000 0.467 103 I N -1.515 118.747 120.570 -0.513 0.000 3.885 103 I HA -0.383 3.787 4.170 -0.000 0.000 0.148 103 I C 0.738 176.648 176.117 -0.346 0.000 0.422 103 I CA 1.566 62.545 61.300 -0.534 0.000 1.251 103 I CB -0.700 36.857 38.000 -0.738 0.000 1.122 103 I HN 0.972 nan 8.210 nan 0.000 0.214 104 T N -0.912 113.472 114.554 -0.283 0.000 2.969 104 T HA 0.454 4.804 4.350 -0.000 0.000 0.258 104 T C 1.141 175.762 174.700 -0.132 0.000 0.962 104 T CA 0.694 62.687 62.100 -0.179 0.000 0.903 104 T CB 0.753 69.530 68.868 -0.152 0.000 1.177 104 T HN 0.417 nan 8.240 nan 0.000 0.511 105 I N -0.456 120.029 120.570 -0.142 0.000 5.285 105 I HA 0.335 4.505 4.170 -0.000 0.000 0.351 105 I C 2.037 178.122 176.117 -0.054 0.000 1.206 105 I CA 0.198 61.451 61.300 -0.079 0.000 1.527 105 I CB 0.171 38.143 38.000 -0.045 0.000 1.694 105 I HN 0.124 nan 8.210 nan 0.000 0.585 106 A N 1.248 124.021 122.820 -0.077 0.000 1.849 106 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 106 A C 2.148 179.593 177.584 -0.233 0.000 1.269 106 A CA 1.391 53.414 52.037 -0.024 0.000 0.605 106 A CB -0.848 18.208 19.000 0.093 0.000 0.937 106 A HN 0.025 nan 8.150 nan 0.000 0.461 107 V N 0.991 120.688 119.914 -0.362 0.000 2.380 107 V HA -0.194 3.926 4.120 -0.000 0.000 0.251 107 V C -0.299 175.503 176.094 -0.486 0.000 1.063 107 V CA 2.579 64.533 62.300 -0.578 0.000 1.055 107 V CB -1.868 29.515 31.823 -0.733 0.000 0.657 107 V HN 0.394 nan 8.190 nan 0.000 0.455 108 P HA -0.130 nan 4.420 nan 0.000 0.216 108 P C 1.183 178.415 177.300 -0.113 0.000 1.153 108 P CA 0.931 63.938 63.100 -0.156 0.000 0.848 108 P CB -0.099 31.534 31.700 -0.113 0.000 0.787 109 R N 1.545 121.972 120.500 -0.122 0.000 3.688 109 R HA 0.074 4.414 4.340 -0.000 0.000 0.194 109 R C 0.659 176.883 176.300 -0.127 0.000 1.677 109 R CA -0.272 55.773 56.100 -0.092 0.000 1.351 109 R CB -1.811 28.450 30.300 -0.064 0.000 1.338 109 R HN 0.289 nan 8.270 nan 0.000 0.731 110 I N 0.230 120.749 120.570 -0.085 0.000 3.264 110 I HA 0.262 4.432 4.170 -0.000 0.000 0.227 110 I C 0.222 176.318 176.117 -0.034 0.000 1.290 110 I CA -0.358 60.911 61.300 -0.051 0.000 0.734 110 I CB 0.571 38.622 38.000 0.084 0.000 1.745 110 I HN 0.166 nan 8.210 nan 0.000 0.908 111 R N -1.523 118.981 120.500 0.007 0.000 2.676 111 R HA 0.301 4.641 4.340 -0.000 0.000 0.241 111 R C -0.480 175.830 176.300 0.017 0.000 0.964 111 R CA 0.132 56.230 56.100 -0.004 0.000 1.054 111 R CB 0.316 30.606 30.300 -0.018 0.000 1.603 111 R HN 0.745 nan 8.270 nan 0.000 0.577 112 D N -1.427 119.003 120.400 0.051 0.000 3.691 112 D HA -0.010 4.630 4.640 -0.000 0.000 0.377 112 D C -1.165 175.170 176.300 0.059 0.000 0.761 112 D CA -0.352 53.670 54.000 0.038 0.000 0.869 112 D CB -0.233 40.574 40.800 0.012 0.000 1.713 112 D HN 0.012 nan 8.370 nan 0.000 0.229 113 F N 2.348 122.268 119.950 -0.051 0.000 2.392 113 F HA 0.061 4.588 4.527 -0.000 0.000 0.385 113 F C 0.640 176.416 175.800 -0.040 0.000 1.032 113 F CA 0.697 58.664 58.000 -0.055 0.000 1.008 113 F CB 0.304 39.260 39.000 -0.074 0.000 0.915 113 F HN -0.207 nan 8.300 nan 0.000 0.532 114 R N 4.420 124.630 120.500 -0.484 0.000 3.135 114 R HA 0.505 4.845 4.340 -0.000 0.000 0.343 114 R C -0.342 175.610 176.300 -0.580 0.000 1.227 114 R CA 0.243 56.074 56.100 -0.448 0.000 1.227 114 R CB 0.186 30.363 30.300 -0.205 0.000 1.436 114 R HN 0.969 nan 8.270 nan 0.000 0.595 115 G N 0.313 108.418 108.800 -1.159 0.000 2.525 115 G HA2 0.007 3.967 3.960 -0.000 0.000 0.685 115 G HA3 0.007 3.967 3.960 -0.000 0.000 0.685 115 G C -2.272 172.286 174.900 -0.570 0.000 1.285 115 G CA -0.787 43.881 45.100 -0.720 0.000 0.849 115 G HN 0.240 nan 8.290 nan 0.000 0.653 116 L N 0.794 121.975 121.223 -0.071 0.000 2.341 116 L HA 0.878 5.218 4.340 -0.000 0.000 0.267 116 L C 0.988 177.834 176.870 -0.040 0.000 1.009 116 L CA -0.319 54.600 54.840 0.132 0.000 0.819 116 L CB 2.030 44.235 42.059 0.242 0.000 1.323 116 L HN 1.147 nan 8.230 nan 0.000 0.425 117 S N 2.040 117.704 115.700 -0.060 0.000 2.558 117 S HA 0.316 4.786 4.470 -0.000 0.000 0.293 117 S C 0.710 175.193 174.600 -0.195 0.000 1.292 117 S CA 0.355 58.497 58.200 -0.097 0.000 1.063 117 S CB 0.409 63.557 63.200 -0.086 0.000 0.831 117 S HN 0.813 nan 8.310 nan 0.000 0.499 118 A N 4.472 127.271 122.820 -0.036 0.000 2.574 118 A HA 0.412 4.732 4.320 -0.000 0.000 0.283 118 A C 0.793 178.285 177.584 -0.153 0.000 1.270 118 A CA -0.365 51.802 52.037 0.217 0.000 0.945 118 A CB 0.052 19.317 19.000 0.442 0.000 1.127 118 A HN 0.839 nan 8.150 nan 0.000 0.522 119 K N -1.152 118.893 120.400 -0.592 0.000 2.586 119 K HA 0.151 4.471 4.320 -0.000 0.000 0.198 119 K C 0.903 176.822 176.600 -1.134 0.000 1.170 119 K CA 0.204 55.580 56.287 -1.517 0.000 1.069 119 K CB 0.640 32.810 32.500 -0.549 0.000 0.944 119 K HN 0.145 nan 8.250 nan 0.000 0.572 120 S N 1.235 116.601 115.700 -0.556 0.000 2.653 120 S HA 0.048 4.518 4.470 -0.000 0.000 0.233 120 S C 0.488 174.972 174.600 -0.194 0.000 0.970 120 S CA 0.020 58.097 58.200 -0.204 0.000 0.947 120 S CB -0.352 62.853 63.200 0.009 0.000 0.771 120 S HN 0.326 nan 8.310 nan 0.000 0.538 121 F N 0.074 119.813 119.950 -0.351 0.000 2.373 121 F HA 0.590 5.117 4.527 -0.000 0.000 0.302 121 F C 0.663 176.274 175.800 -0.316 0.000 1.247 121 F CA -1.245 56.302 58.000 -0.755 0.000 1.169 121 F CB 0.327 38.585 39.000 -1.237 0.000 1.309 121 F HN -0.041 nan 8.300 nan 0.000 0.537 122 D N -0.654 119.774 120.400 0.047 0.000 2.658 122 D HA 0.307 4.947 4.640 -0.000 0.000 0.243 122 D C 1.092 177.347 176.300 -0.074 0.000 1.159 122 D CA -0.149 53.867 54.000 0.026 0.000 1.084 122 D CB 0.315 41.115 40.800 0.001 0.000 1.227 122 D HN 0.659 nan 8.370 nan 0.000 0.636 123 G N -0.479 108.286 108.800 -0.058 0.000 2.441 123 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.212 123 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.212 123 G C 1.521 176.368 174.900 -0.088 0.000 1.164 123 G CA 0.462 45.511 45.100 -0.084 0.000 0.811 123 G HN 0.194 nan 8.290 nan 0.000 0.535 124 R N 0.651 121.117 120.500 -0.057 0.000 2.075 124 R HA 0.180 4.520 4.340 -0.000 0.000 0.232 124 R C 1.287 177.557 176.300 -0.049 0.000 1.126 124 R CA 1.354 57.428 56.100 -0.044 0.000 0.963 124 R CB -0.468 29.818 30.300 -0.023 0.000 0.858 124 R HN 0.565 nan 8.270 nan 0.000 0.435 125 G N 0.102 108.867 108.800 -0.058 0.000 2.511 125 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.205 125 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.205 125 G C -1.474 173.456 174.900 0.050 0.000 1.098 125 G CA -0.295 44.785 45.100 -0.033 0.000 0.812 125 G HN 0.414 nan 8.290 nan 0.000 0.497 126 N N -0.230 118.471 118.700 0.001 0.000 2.225 126 N HA 0.725 5.465 4.740 -0.000 0.000 0.298 126 N C -1.060 174.479 175.510 0.048 0.000 1.076 126 N CA -0.734 52.382 53.050 0.110 0.000 0.792 126 N CB 1.419 39.953 38.487 0.077 0.000 1.498 126 N HN 0.170 nan 8.380 nan 0.000 0.474 127 Y N 0.042 120.417 120.300 0.126 0.000 2.457 127 Y HA 0.689 5.239 4.550 -0.000 0.000 0.333 127 Y C 0.046 176.007 175.900 0.102 0.000 1.119 127 Y CA -0.905 57.266 58.100 0.119 0.000 1.143 127 Y CB 1.802 40.309 38.460 0.077 0.000 1.230 127 Y HN 0.535 nan 8.280 nan 0.000 0.469 128 S N 2.226 118.057 115.700 0.218 0.000 2.614 128 S HA 0.624 5.094 4.470 -0.000 0.000 0.259 128 S C -1.144 173.524 174.600 0.113 0.000 1.118 128 S CA -0.988 57.304 58.200 0.153 0.000 1.065 128 S CB 0.097 63.356 63.200 0.100 0.000 1.121 128 S HN 0.565 nan 8.310 nan 0.000 0.458 129 M N 1.143 120.814 119.600 0.118 0.000 2.465 129 M HA 0.870 5.350 4.480 -0.000 0.000 0.316 129 M C 0.079 176.407 176.300 0.047 0.000 1.121 129 M CA -0.601 54.740 55.300 0.070 0.000 0.934 129 M CB 1.252 33.892 32.600 0.067 0.000 1.692 129 M HN 0.540 nan 8.290 nan 0.000 0.444 130 G N 1.044 109.859 108.800 0.025 0.000 2.372 130 G HA2 0.479 4.439 3.960 -0.000 0.000 0.283 130 G HA3 0.479 4.439 3.960 -0.000 0.000 0.283 130 G C 0.741 175.634 174.900 -0.012 0.000 1.177 130 G CA -0.730 44.377 45.100 0.011 0.000 0.842 130 G HN 1.095 nan 8.290 nan 0.000 0.503 131 V N 0.617 120.513 119.914 -0.030 0.000 3.141 131 V HA -0.037 4.083 4.120 -0.000 0.000 0.265 131 V C 1.979 178.030 176.094 -0.072 0.000 1.126 131 V CA 1.150 63.403 62.300 -0.078 0.000 1.141 131 V CB -0.746 31.003 31.823 -0.123 0.000 0.743 131 V HN 0.869 nan 8.190 nan 0.000 0.492 132 R N -0.197 120.278 120.500 -0.042 0.000 3.594 132 R HA -0.221 4.119 4.340 -0.000 0.000 0.317 132 R C 0.565 176.838 176.300 -0.044 0.000 0.681 132 R CA 2.108 58.187 56.100 -0.034 0.000 1.656 132 R CB -1.463 28.821 30.300 -0.028 0.000 1.720 132 R HN 0.858 nan 8.270 nan 0.000 0.480 133 E N 1.050 121.206 120.200 -0.073 0.000 2.451 133 E HA 0.056 4.406 4.350 -0.000 0.000 0.295 133 E C -1.215 175.298 176.600 -0.145 0.000 0.966 133 E CA -0.204 56.147 56.400 -0.081 0.000 0.808 133 E CB 1.360 31.021 29.700 -0.065 0.000 1.242 133 E HN 0.167 nan 8.360 nan 0.000 0.412 134 Q N 5.535 125.255 119.800 -0.133 0.000 2.242 134 Q HA 0.016 4.356 4.340 -0.000 0.000 0.284 134 Q C 1.156 176.984 176.000 -0.288 0.000 1.130 134 Q CA 0.155 55.822 55.803 -0.226 0.000 0.940 134 Q CB -0.017 28.691 28.738 -0.050 0.000 1.146 134 Q HN 0.648 nan 8.270 nan 0.000 0.388 135 I N 2.745 122.995 120.570 -0.534 0.000 3.387 135 I HA -0.184 3.986 4.170 -0.000 0.000 0.298 135 I C 0.331 176.332 176.117 -0.193 0.000 1.311 135 I CA -0.022 61.051 61.300 -0.378 0.000 1.318 135 I CB -0.305 37.422 38.000 -0.455 0.000 1.023 135 I HN 0.644 nan 8.210 nan 0.000 0.540 136 I N -0.409 120.112 120.570 -0.082 0.000 4.586 136 I HA -0.334 3.836 4.170 -0.000 0.000 0.195 136 I C 1.018 177.354 176.117 0.366 0.000 1.533 136 I CA 0.621 62.014 61.300 0.156 0.000 1.320 136 I CB -3.215 34.860 38.000 0.125 0.000 2.386 136 I HN 0.623 nan 8.210 nan 0.000 0.279 137 F N 1.877 121.848 119.950 0.035 0.000 2.684 137 F HA 0.134 4.661 4.527 -0.000 0.000 0.334 137 F C -1.106 174.728 175.800 0.056 0.000 1.170 137 F CA -1.637 56.383 58.000 0.033 0.000 1.376 137 F CB -1.070 37.923 39.000 -0.012 0.000 1.056 137 F HN -0.085 nan 8.300 nan 0.000 0.632 138 P HA -0.210 nan 4.420 nan 0.000 0.050 138 P C -0.496 176.756 177.300 -0.081 0.000 0.568 138 P CA 1.104 64.213 63.100 0.016 0.000 1.049 138 P CB -0.239 31.432 31.700 -0.049 0.000 1.751 139 E N 1.319 121.515 120.200 -0.007 0.000 2.370 139 E HA 0.287 4.637 4.350 -0.000 0.000 0.259 139 E C 0.043 176.588 176.600 -0.091 0.000 0.947 139 E CA -1.283 55.094 56.400 -0.038 0.000 0.809 139 E CB 1.243 30.985 29.700 0.069 0.000 1.300 139 E HN 0.001 nan 8.360 nan 0.000 0.419 140 I N 3.141 123.659 120.570 -0.086 0.000 2.886 140 I HA -0.089 4.081 4.170 -0.000 0.000 0.293 140 I C 0.357 176.362 176.117 -0.186 0.000 1.157 140 I CA 0.834 62.062 61.300 -0.120 0.000 1.472 140 I CB -0.837 37.116 38.000 -0.079 0.000 1.492 140 I HN 0.435 nan 8.210 nan 0.000 0.652 141 D N 3.197 123.385 120.400 -0.354 0.000 10.448 141 D HA -0.256 4.384 4.640 -0.000 0.000 0.360 141 D C -0.174 175.794 176.300 -0.553 0.000 3.024 141 D CA 1.339 54.968 54.000 -0.619 0.000 2.424 141 D CB -0.016 40.597 40.800 -0.311 0.000 1.149 141 D HN 0.468 nan 8.370 nan 0.000 1.024 142 Y N -0.123 120.190 120.300 0.022 0.000 2.763 142 Y HA 0.126 4.676 4.550 -0.000 0.000 0.230 142 Y C 1.980 177.891 175.900 0.017 0.000 1.030 142 Y CA 0.395 58.510 58.100 0.026 0.000 1.462 142 Y CB -0.708 37.766 38.460 0.023 0.000 1.299 142 Y HN 0.304 nan 8.280 nan 0.000 0.491 143 D N 1.689 122.243 120.400 0.257 0.000 2.392 143 D HA -0.077 4.563 4.640 -0.000 0.000 0.228 143 D C -0.337 176.007 176.300 0.072 0.000 1.003 143 D CA 0.596 54.674 54.000 0.130 0.000 0.917 143 D CB -0.325 40.545 40.800 0.116 0.000 0.890 143 D HN 0.371 nan 8.370 nan 0.000 0.532 144 K N 1.074 121.501 120.400 0.045 0.000 2.423 144 K HA 0.321 4.641 4.320 -0.000 0.000 0.234 144 K C 0.003 176.600 176.600 -0.005 0.000 1.051 144 K CA -0.426 55.865 56.287 0.006 0.000 1.021 144 K CB 1.822 34.309 32.500 -0.022 0.000 1.474 144 K HN 0.014 nan 8.250 nan 0.000 0.474 145 V N -2.398 117.521 119.914 0.008 0.000 6.580 145 V HA 0.515 4.635 4.120 -0.000 0.000 0.143 145 V C -0.696 175.402 176.094 0.006 0.000 1.322 145 V CA -0.539 61.765 62.300 0.007 0.000 1.037 145 V CB 1.129 32.964 31.823 0.020 0.000 2.163 145 V HN 0.444 nan 8.190 nan 0.000 0.348 146 D N -1.313 119.092 120.400 0.009 0.000 2.809 146 D HA 0.216 4.856 4.640 -0.000 0.000 0.336 146 D C -1.073 175.230 176.300 0.006 0.000 1.367 146 D CA -0.697 53.306 54.000 0.006 0.000 0.815 146 D CB 2.156 42.957 40.800 0.002 0.000 1.381 146 D HN 0.560 nan 8.370 nan 0.000 0.471 147 R N 1.461 121.964 120.500 0.004 0.000 2.976 147 R HA 0.130 4.470 4.340 -0.000 0.000 0.354 147 R C 1.150 177.451 176.300 0.002 0.000 0.794 147 R CA 0.927 57.029 56.100 0.003 0.000 1.085 147 R CB -1.266 29.035 30.300 0.003 0.000 0.896 147 R HN 0.378 nan 8.270 nan 0.000 0.393 148 V N 2.094 122.008 119.914 0.001 0.000 0.757 148 V HA -0.412 3.708 4.120 -0.000 0.000 0.093 148 V C 0.525 176.618 176.094 -0.002 0.000 0.851 148 V CA 1.359 63.657 62.300 -0.004 0.000 3.053 148 V CB -0.293 31.526 31.823 -0.007 0.000 0.311 148 V HN 0.971 nan 8.190 nan 0.000 0.092 149 R N 0.341 120.836 120.500 -0.007 0.000 5.702 149 R HA 0.456 4.796 4.340 -0.000 0.000 0.069 149 R C 0.878 177.172 176.300 -0.009 0.000 0.708 149 R CA 1.271 57.370 56.100 -0.003 0.000 1.126 149 R CB -0.718 29.587 30.300 0.009 0.000 1.096 149 R HN 2.957 nan 8.270 nan 0.000 0.396 150 G N 1.670 110.458 108.800 -0.021 0.000 2.819 150 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.682 150 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.682 150 G C -0.527 174.370 174.900 -0.005 0.000 1.481 150 G CA 0.091 45.176 45.100 -0.025 0.000 0.904 150 G HN 0.866 nan 8.290 nan 0.000 0.563 151 L N -3.773 117.448 121.223 -0.002 0.000 3.204 151 L HA 0.895 5.235 4.340 -0.000 0.000 0.300 151 L C -1.407 175.475 176.870 0.020 0.000 0.932 151 L CA -1.073 53.776 54.840 0.015 0.000 1.041 151 L CB 0.816 42.898 42.059 0.040 0.000 1.617 151 L HN 0.621 nan 8.230 nan 0.000 0.369 152 D N 0.274 120.692 120.400 0.029 0.000 2.433 152 D HA 0.845 5.485 4.640 -0.000 0.000 0.236 152 D C -1.034 175.303 176.300 0.063 0.000 1.026 152 D CA 0.107 54.130 54.000 0.039 0.000 0.884 152 D CB 2.656 43.472 40.800 0.026 0.000 1.384 152 D HN 0.664 nan 8.370 nan 0.000 0.477 153 I N 0.464 121.086 120.570 0.086 0.000 2.607 153 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 153 I C -0.707 175.491 176.117 0.136 0.000 1.129 153 I CA -0.506 60.870 61.300 0.127 0.000 1.042 153 I CB 2.540 40.657 38.000 0.196 0.000 1.242 153 I HN 0.038 nan 8.210 nan 0.000 0.421 154 T N 5.315 119.946 114.554 0.127 0.000 2.886 154 T HA 0.517 4.867 4.350 -0.000 0.000 0.292 154 T C 0.641 175.424 174.700 0.139 0.000 1.012 154 T CA -0.318 61.862 62.100 0.132 0.000 0.982 154 T CB 2.375 71.293 68.868 0.083 0.000 1.018 154 T HN 0.310 nan 8.240 nan 0.000 0.451 155 I N 1.132 121.806 120.570 0.174 0.000 2.368 155 I HA 0.097 4.267 4.170 -0.000 0.000 0.238 155 I C 0.540 176.692 176.117 0.058 0.000 1.076 155 I CA 0.339 61.719 61.300 0.134 0.000 1.397 155 I CB -0.221 37.890 38.000 0.185 0.000 1.141 155 I HN 0.806 nan 8.210 nan 0.000 0.430 156 T N 1.807 116.416 114.554 0.092 0.000 1.377 156 T HA -0.083 4.267 4.350 -0.000 0.000 0.677 156 T C -0.152 174.558 174.700 0.017 0.000 0.963 156 T CA 0.472 62.601 62.100 0.050 0.000 3.590 156 T CB -1.640 67.237 68.868 0.015 0.000 2.055 156 T HN 0.644 nan 8.240 nan 0.000 0.401 157 T N -1.343 113.238 114.554 0.046 0.000 2.924 157 T HA 0.712 5.062 4.350 -0.000 0.000 0.291 157 T C 1.448 176.159 174.700 0.019 0.000 1.045 157 T CA -0.307 61.808 62.100 0.025 0.000 1.015 157 T CB 1.940 70.849 68.868 0.067 0.000 1.103 157 T HN 0.843 nan 8.240 nan 0.000 0.496 158 T N -0.771 113.786 114.554 0.004 0.000 3.320 158 T HA 0.193 4.543 4.350 -0.000 0.000 0.262 158 T C 0.944 175.631 174.700 -0.022 0.000 1.187 158 T CA 0.003 62.097 62.100 -0.010 0.000 1.038 158 T CB -1.172 67.687 68.868 -0.014 0.000 0.939 158 T HN 1.053 nan 8.240 nan 0.000 0.550 159 A N 1.841 124.661 122.820 0.001 0.000 2.548 159 A HA 0.319 4.639 4.320 -0.000 0.000 0.247 159 A C 1.312 178.875 177.584 -0.035 0.000 1.067 159 A CA -0.226 51.802 52.037 -0.015 0.000 0.757 159 A CB 0.132 19.159 19.000 0.044 0.000 0.996 159 A HN 0.763 nan 8.150 nan 0.000 0.504 160 K N 1.615 121.975 120.400 -0.067 0.000 2.486 160 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 160 K C 0.353 176.924 176.600 -0.047 0.000 1.033 160 K CA 0.895 57.149 56.287 -0.056 0.000 1.004 160 K CB -0.114 32.347 32.500 -0.065 0.000 0.798 160 K HN 0.710 nan 8.250 nan 0.000 0.495 161 S N -0.132 115.540 115.700 -0.047 0.000 2.547 161 S HA 0.109 4.579 4.470 -0.000 0.000 0.270 161 S C 0.021 174.589 174.600 -0.053 0.000 1.150 161 S CA -0.571 57.599 58.200 -0.050 0.000 0.850 161 S CB 1.454 64.639 63.200 -0.025 0.000 1.118 161 S HN 0.193 nan 8.310 nan 0.000 0.461 162 D N 1.169 121.481 120.400 -0.147 0.000 2.149 162 D HA -0.258 4.381 4.640 -0.000 0.000 0.198 162 D C 1.240 177.488 176.300 -0.086 0.000 0.990 162 D CA 1.726 55.564 54.000 -0.270 0.000 0.839 162 D CB -0.442 39.918 40.800 -0.733 0.000 0.948 162 D HN 0.831 nan 8.370 nan 0.000 0.460 163 E N 1.184 121.369 120.200 -0.025 0.000 2.023 163 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 163 E C 2.017 178.809 176.600 0.319 0.000 1.003 163 E CA 1.426 57.913 56.400 0.145 0.000 0.809 163 E CB -0.082 29.723 29.700 0.176 0.000 0.755 163 E HN 0.352 nan 8.360 nan 0.000 0.449 164 E N -0.394 119.969 120.200 0.272 0.000 2.209 164 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 164 E C 2.014 178.761 176.600 0.245 0.000 0.993 164 E CA 0.724 57.223 56.400 0.165 0.000 0.819 164 E CB -0.237 29.318 29.700 -0.241 0.000 0.745 164 E HN 0.512 nan 8.360 nan 0.000 0.477 165 G N 1.127 110.089 108.800 0.269 0.000 2.443 165 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 165 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 165 G C 1.607 176.799 174.900 0.487 0.000 1.131 165 G CA 0.357 45.728 45.100 0.452 0.000 0.775 165 G HN 0.100 nan 8.290 nan 0.000 0.547 166 R N 0.708 121.476 120.500 0.445 0.000 2.062 166 R HA 0.203 4.543 4.340 -0.000 0.000 0.229 166 R C 2.998 179.359 176.300 0.102 0.000 1.128 166 R CA 1.209 57.477 56.100 0.279 0.000 0.960 166 R CB -0.583 29.871 30.300 0.256 0.000 0.855 166 R HN 0.282 nan 8.270 nan 0.000 0.432 167 A N 1.543 124.490 122.820 0.211 0.000 1.869 167 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 167 A C 1.072 178.714 177.584 0.097 0.000 1.203 167 A CA 0.902 53.047 52.037 0.179 0.000 0.638 167 A CB -0.836 18.440 19.000 0.460 0.000 0.831 167 A HN 0.210 nan 8.150 nan 0.000 0.450 168 L N 0.093 121.400 121.223 0.141 0.000 2.482 168 L HA 0.154 4.494 4.340 -0.000 0.000 0.273 168 L C 1.132 178.050 176.870 0.081 0.000 1.228 168 L CA 1.363 56.265 54.840 0.103 0.000 0.827 168 L CB 0.802 42.974 42.059 0.189 0.000 1.099 168 L HN 0.711 nan 8.230 nan 0.000 0.494 169 L N 1.670 123.067 121.223 0.289 0.000 3.015 169 L HA -0.375 3.965 4.340 -0.000 0.000 0.389 169 L C 1.780 178.877 176.870 0.379 0.000 0.737 169 L CA 1.371 56.527 54.840 0.528 0.000 3.213 169 L CB -1.827 40.083 42.059 -0.248 0.000 0.600 169 L HN 0.718 nan 8.230 nan 0.000 0.774 170 A N -0.295 122.574 122.820 0.081 0.000 1.930 170 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 170 A C 2.309 179.923 177.584 0.050 0.000 1.175 170 A CA 2.507 54.542 52.037 -0.003 0.000 0.627 170 A CB -0.519 18.395 19.000 -0.143 0.000 0.815 170 A HN 0.688 nan 8.150 nan 0.000 0.443 171 A N -1.265 121.540 122.820 -0.026 0.000 2.015 171 A HA 0.280 4.600 4.320 -0.000 0.000 0.219 171 A C 1.187 178.823 177.584 0.086 0.000 1.163 171 A CA 0.642 52.657 52.037 -0.037 0.000 0.646 171 A CB -0.426 18.460 19.000 -0.189 0.000 0.806 171 A HN 0.360 nan 8.150 nan 0.000 0.448 172 F N -0.238 119.890 119.950 0.297 0.000 2.261 172 F HA 0.251 4.778 4.527 -0.000 0.000 0.228 172 F C 0.960 176.837 175.800 0.128 0.000 0.816 172 F CA -0.545 57.574 58.000 0.199 0.000 1.114 172 F CB -0.056 39.220 39.000 0.461 0.000 2.090 172 F HN 0.024 nan 8.300 nan 0.000 0.634 173 D N -0.247 120.365 120.400 0.354 0.000 2.892 173 D HA 0.085 4.725 4.640 -0.000 0.000 0.291 173 D C -0.831 175.573 176.300 0.173 0.000 1.341 173 D CA 0.053 54.154 54.000 0.167 0.000 0.844 173 D CB -0.185 40.622 40.800 0.013 0.000 1.093 173 D HN 0.031 nan 8.370 nan 0.000 0.480 174 F N 2.985 123.055 119.950 0.201 0.000 2.487 174 F HA 0.097 4.624 4.527 -0.000 0.000 0.364 174 F C -0.822 175.176 175.800 0.331 0.000 1.126 174 F CA -1.734 56.417 58.000 0.252 0.000 1.135 174 F CB 0.934 40.219 39.000 0.476 0.000 1.127 174 F HN 0.028 nan 8.300 nan 0.000 0.559 175 P HA -0.284 nan 4.420 nan 0.000 0.217 175 P C 0.663 178.240 177.300 0.461 0.000 1.158 175 P CA 1.321 64.599 63.100 0.297 0.000 0.887 175 P CB 0.095 31.989 31.700 0.324 0.000 0.792 176 F N -1.825 118.302 119.950 0.295 0.000 2.044 176 F HA -0.257 4.270 4.527 -0.000 0.000 0.285 176 F C 1.079 176.948 175.800 0.114 0.000 0.130 176 F CA 1.330 59.480 58.000 0.251 0.000 0.824 176 F CB -1.016 38.115 39.000 0.219 0.000 3.705 176 F HN 0.092 nan 8.300 nan 0.000 0.324 177 R N 1.641 122.347 120.500 0.345 0.000 2.508 177 R HA 0.580 4.920 4.340 -0.000 0.000 0.283 177 R C -1.413 174.978 176.300 0.152 0.000 1.120 177 R CA -0.764 55.413 56.100 0.128 0.000 0.958 177 R CB 1.609 31.924 30.300 0.024 0.000 1.215 177 R HN 0.514 nan 8.270 nan 0.000 0.427 178 K N 0.000 120.453 120.400 0.089 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 56.329 56.287 0.070 0.000 0.838 178 K CB 0.000 32.544 32.500 0.073 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543