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 2ff1_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXAKNVVLDH DGNLDDFVAM VLLASNTEKV RLIGALCTDA DCFVENGFNV DATA SEQUENCE TGKIMCLMHN NMNLPLFPIG KSAATAVNPF PKEWRCLAKN MDDMPILNIP DATA SEQUENCE ENVELWDKIK AENEKYEGQQ LLADLVMNSE EKVTICVTGP LSNVAWCIDK DATA SEQUENCE YGEKFTSKVE ECVIMGGAVD VRGNVFLPST DGTAEWNIYW DPASAKTVFG DATA SEQUENCE CPGLRRIMFS LDSTNTVPVR SPYVQRFGEQ TNFLLSILVG TMWAMXXXXX DATA SEQUENCE XXXXXXGYYA WDALTAAYVV DQKVANVDPV PIDVVVDKQP NEGATVRTDA DATA SEQUENCE ENYPLTFVAR NPEAEFFLDM LLRSARAC 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.595 174.600 -0.008 0.000 1.055 0 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 K N 1.373 121.762 120.400 -0.018 0.000 2.123 3 K HA 0.590 4.912 4.320 0.003 0.000 0.248 3 K C -0.759 175.826 176.600 -0.024 0.000 0.969 3 K CA -0.895 55.380 56.287 -0.020 0.000 0.882 3 K CB 0.953 33.440 32.500 -0.022 0.000 1.080 3 K HN 0.516 nan 8.250 nan 0.000 0.441 4 N N 0.970 119.654 118.700 -0.027 0.000 2.497 4 N HA 0.180 4.922 4.740 0.003 0.000 0.271 4 N C -0.915 174.570 175.510 -0.041 0.000 1.142 4 N CA -0.277 52.752 53.050 -0.034 0.000 0.965 4 N CB 1.244 39.712 38.487 -0.031 0.000 1.077 4 N HN 0.345 nan 8.380 nan 0.000 0.462 5 V N 1.914 121.793 119.914 -0.059 0.000 2.789 5 V HA 0.436 4.558 4.120 0.003 0.000 0.311 5 V C -0.241 175.799 176.094 -0.091 0.000 1.073 5 V CA -0.819 61.445 62.300 -0.060 0.000 0.921 5 V CB 2.487 34.276 31.823 -0.057 0.000 1.009 5 V HN 0.269 nan 8.190 nan 0.000 0.426 6 V N 4.786 124.664 119.914 -0.061 0.000 2.540 6 V HA 0.511 4.633 4.120 0.003 0.000 0.302 6 V C -0.659 175.414 176.094 -0.036 0.000 1.035 6 V CA -0.646 61.614 62.300 -0.066 0.000 0.873 6 V CB 1.832 33.644 31.823 -0.017 0.000 0.992 6 V HN 0.676 nan 8.190 nan 0.000 0.428 7 L N 4.246 125.444 121.223 -0.042 0.000 2.272 7 L HA 0.635 4.977 4.340 0.003 0.000 0.289 7 L C -0.478 176.428 176.870 0.060 0.000 1.032 7 L CA 0.263 55.116 54.840 0.022 0.000 0.810 7 L CB 1.297 43.376 42.059 0.034 0.000 1.205 7 L HN 0.661 nan 8.230 nan 0.000 0.422 8 D N 3.784 124.212 120.400 0.046 0.000 2.472 8 D HA 0.300 4.942 4.640 0.003 0.000 0.234 8 D C -0.841 175.461 176.300 0.004 0.000 1.088 8 D CA -0.082 53.917 54.000 -0.002 0.000 0.882 8 D CB 0.302 41.111 40.800 0.015 0.000 1.037 8 D HN 0.773 nan 8.370 nan 0.000 0.520 9 H N -0.155 118.874 119.070 -0.067 0.000 2.864 9 H HA 0.597 5.155 4.556 0.003 0.000 0.354 9 H C -0.723 174.505 175.328 -0.168 0.000 1.208 9 H CA -0.871 55.099 56.048 -0.131 0.000 1.191 9 H CB 1.193 30.844 29.762 -0.185 0.000 1.889 9 H HN 0.007 nan 8.280 nan 0.000 0.574 10 D N -0.315 120.048 120.400 -0.060 0.000 2.788 10 D HA 0.176 4.818 4.640 0.003 0.000 0.289 10 D C 1.022 177.264 176.300 -0.096 0.000 1.340 10 D CA -0.130 53.764 54.000 -0.176 0.000 0.831 10 D CB -0.338 40.258 40.800 -0.339 0.000 1.103 10 D HN 1.186 nan 8.370 nan 0.000 0.476 11 G N 0.633 109.503 108.800 0.116 0.000 2.233 11 G HA2 -0.386 3.576 3.960 0.003 0.000 0.270 11 G HA3 -0.386 3.576 3.960 0.003 0.000 0.270 11 G C 0.262 175.077 174.900 -0.142 0.000 1.011 11 G CA 0.556 45.574 45.100 -0.137 0.000 0.762 11 G HN 0.597 nan 8.290 nan 0.000 0.511 12 N N -1.374 117.191 118.700 -0.225 0.000 2.418 12 N HA 0.616 5.358 4.740 0.003 0.000 0.283 12 N C 2.001 177.546 175.510 0.058 0.000 1.267 12 N CA -0.411 52.621 53.050 -0.030 0.000 0.975 12 N CB 0.335 38.788 38.487 -0.057 0.000 1.167 12 N HN -0.024 nan 8.380 nan 0.000 0.581 13 L N -0.291 121.073 121.223 0.235 0.000 2.046 13 L HA -0.146 4.196 4.340 0.003 0.000 0.208 13 L C 1.629 178.673 176.870 0.291 0.000 1.077 13 L CA 1.171 56.200 54.840 0.314 0.000 0.747 13 L CB -0.607 41.642 42.059 0.315 0.000 0.896 13 L HN 0.714 nan 8.230 nan 0.000 0.432 14 D N -0.703 119.909 120.400 0.352 0.000 2.264 14 D HA -0.194 4.447 4.640 0.003 0.000 0.208 14 D C 1.313 177.683 176.300 0.117 0.000 0.966 14 D CA 1.122 55.345 54.000 0.372 0.000 0.864 14 D CB -0.415 40.697 40.800 0.520 0.000 0.933 14 D HN 0.342 nan 8.370 nan 0.000 0.499 15 D N -0.195 120.149 120.400 -0.092 0.000 2.144 15 D HA -0.087 4.555 4.640 0.003 0.000 0.199 15 D C 1.610 177.623 176.300 -0.477 0.000 0.984 15 D CA 0.952 54.748 54.000 -0.340 0.000 0.834 15 D CB -0.385 40.061 40.800 -0.590 0.000 0.955 15 D HN 0.273 nan 8.370 nan 0.000 0.465 16 F N -0.006 119.859 119.950 -0.142 0.000 2.259 16 F HA -0.074 4.454 4.527 0.003 0.000 0.298 16 F C 2.232 177.938 175.800 -0.157 0.000 1.088 16 F CA 0.143 58.033 58.000 -0.183 0.000 1.358 16 F CB -0.082 38.827 39.000 -0.152 0.000 1.040 16 F HN -0.128 nan 8.300 nan 0.000 0.505 17 V N -0.068 119.845 119.914 -0.001 0.000 2.453 17 V HA -0.258 3.864 4.120 0.003 0.000 0.247 17 V C 2.546 178.598 176.094 -0.069 0.000 1.048 17 V CA 1.639 63.857 62.300 -0.137 0.000 1.049 17 V CB -1.110 30.544 31.823 -0.282 0.000 0.672 17 V HN 0.343 nan 8.190 nan 0.000 0.457 18 A N -0.306 122.503 122.820 -0.017 0.000 1.908 18 A HA -0.299 4.023 4.320 0.003 0.000 0.218 18 A C 2.292 179.855 177.584 -0.034 0.000 1.181 18 A CA 2.454 54.487 52.037 -0.006 0.000 0.627 18 A CB -0.545 18.449 19.000 -0.010 0.000 0.818 18 A HN 0.512 nan 8.150 nan 0.000 0.445 19 M N -0.330 119.235 119.600 -0.059 0.000 2.080 19 M HA -0.155 4.327 4.480 0.003 0.000 0.260 19 M C 1.982 178.274 176.300 -0.013 0.000 1.068 19 M CA 2.140 57.422 55.300 -0.030 0.000 1.109 19 M CB -0.272 32.331 32.600 0.005 0.000 1.342 19 M HN 0.222 nan 8.290 nan 0.000 0.405 20 V N 0.957 120.854 119.914 -0.028 0.000 2.287 20 V HA -0.314 3.807 4.120 0.003 0.000 0.248 20 V C 2.412 178.475 176.094 -0.052 0.000 1.053 20 V CA 1.866 64.136 62.300 -0.049 0.000 1.027 20 V CB -0.735 31.026 31.823 -0.103 0.000 0.646 20 V HN 0.543 nan 8.190 nan 0.000 0.447 21 L N -0.935 120.255 121.223 -0.056 0.000 2.012 21 L HA -0.232 4.110 4.340 0.003 0.000 0.210 21 L C 2.395 179.248 176.870 -0.028 0.000 1.073 21 L CA 1.726 56.541 54.840 -0.041 0.000 0.748 21 L CB -0.366 41.690 42.059 -0.004 0.000 0.891 21 L HN 0.320 nan 8.230 nan 0.000 0.431 22 L N -0.979 120.229 121.223 -0.024 0.000 2.005 22 L HA -0.196 4.146 4.340 0.003 0.000 0.207 22 L C 2.831 179.683 176.870 -0.029 0.000 1.072 22 L CA 1.300 56.123 54.840 -0.029 0.000 0.744 22 L CB -0.772 41.262 42.059 -0.042 0.000 0.895 22 L HN 0.237 nan 8.230 nan 0.000 0.433 23 A N 0.206 123.015 122.820 -0.019 0.000 1.902 23 A HA -0.221 4.101 4.320 0.003 0.000 0.217 23 A C 2.511 180.101 177.584 0.010 0.000 1.181 23 A CA 2.038 54.082 52.037 0.012 0.000 0.623 23 A CB -0.774 18.265 19.000 0.066 0.000 0.818 23 A HN 0.541 nan 8.150 nan 0.000 0.443 24 S N 0.153 115.847 115.700 -0.011 0.000 2.419 24 S HA -0.082 4.390 4.470 0.003 0.000 0.233 24 S C 0.859 175.444 174.600 -0.026 0.000 1.016 24 S CA 0.860 59.047 58.200 -0.022 0.000 0.974 24 S CB -0.538 62.634 63.200 -0.048 0.000 0.786 24 S HN 0.544 nan 8.310 nan 0.000 0.492 25 N N 2.701 121.386 118.700 -0.026 0.000 3.331 25 N HA 0.109 4.851 4.740 0.003 0.000 0.303 25 N C 0.885 176.386 175.510 -0.014 0.000 1.326 25 N CA 0.647 53.682 53.050 -0.025 0.000 1.207 25 N CB 0.745 39.216 38.487 -0.026 0.000 1.477 25 N HN 0.686 nan 8.380 nan 0.000 0.541 26 T N -2.868 111.682 114.554 -0.007 0.000 2.849 26 T HA -0.152 4.200 4.350 0.003 0.000 0.270 26 T C 1.671 176.370 174.700 -0.001 0.000 1.066 26 T CA 1.123 63.224 62.100 0.002 0.000 1.130 26 T CB -0.001 68.873 68.868 0.011 0.000 0.864 26 T HN 0.148 nan 8.240 nan 0.000 0.481 27 E N 1.118 121.314 120.200 -0.005 0.000 2.106 27 E HA -0.027 4.325 4.350 0.003 0.000 0.192 27 E C 2.285 178.881 176.600 -0.006 0.000 0.984 27 E CA 0.945 57.342 56.400 -0.005 0.000 0.806 27 E CB -0.197 29.500 29.700 -0.006 0.000 0.750 27 E HN 0.638 nan 8.360 nan 0.000 0.458 28 K N -0.769 119.626 120.400 -0.009 0.000 2.335 28 K HA 0.242 4.564 4.320 0.003 0.000 0.195 28 K C 0.331 176.921 176.600 -0.016 0.000 1.058 28 K CA 0.243 56.523 56.287 -0.012 0.000 0.988 28 K CB 1.220 33.712 32.500 -0.012 0.000 0.880 28 K HN 0.122 nan 8.250 nan 0.000 0.513 29 V N 1.928 121.832 119.914 -0.016 0.000 2.588 29 V HA 0.363 4.485 4.120 0.003 0.000 0.304 29 V C -0.492 175.589 176.094 -0.022 0.000 1.042 29 V CA -1.007 61.280 62.300 -0.023 0.000 0.877 29 V CB 2.462 34.267 31.823 -0.029 0.000 0.996 29 V HN 0.058 nan 8.190 nan 0.000 0.425 30 R N 4.147 124.631 120.500 -0.028 0.000 2.310 30 R HA 0.461 4.803 4.340 0.003 0.000 0.316 30 R C -1.303 174.959 176.300 -0.063 0.000 1.004 30 R CA -0.783 55.303 56.100 -0.022 0.000 0.900 30 R CB 1.058 31.353 30.300 -0.008 0.000 1.152 30 R HN 0.598 nan 8.270 nan 0.000 0.513 31 L N 7.368 128.527 121.223 -0.107 0.000 2.385 31 L HA 0.174 4.516 4.340 0.003 0.000 0.281 31 L C 0.783 177.461 176.870 -0.320 0.000 1.106 31 L CA 0.381 55.056 54.840 -0.275 0.000 0.856 31 L CB 0.708 42.519 42.059 -0.413 0.000 1.186 31 L HN 0.757 nan 8.230 nan 0.000 0.453 32 I N 1.715 122.142 120.570 -0.238 0.000 3.883 32 I HA 0.616 4.788 4.170 0.003 0.000 0.326 32 I C 0.707 176.774 176.117 -0.083 0.000 1.283 32 I CA 0.176 61.416 61.300 -0.102 0.000 1.161 32 I CB -0.134 37.844 38.000 -0.037 0.000 1.012 32 I HN 0.602 nan 8.210 nan 0.000 0.421 33 G N 0.771 109.398 108.800 -0.288 0.000 2.338 33 G HA2 0.667 4.629 3.960 0.003 0.000 0.295 33 G HA3 0.667 4.629 3.960 0.003 0.000 0.295 33 G C -2.089 172.731 174.900 -0.132 0.000 1.461 33 G CA -0.163 44.892 45.100 -0.076 0.000 0.817 33 G HN 0.480 nan 8.290 nan 0.000 0.556 34 A N -0.389 122.489 122.820 0.097 0.000 2.574 34 A HA 0.924 5.246 4.320 0.003 0.000 0.297 34 A C -0.903 176.762 177.584 0.135 0.000 1.062 34 A CA -0.312 51.797 52.037 0.120 0.000 0.686 34 A CB 1.387 20.534 19.000 0.247 0.000 1.285 34 A HN 2.131 nan 8.150 nan 0.000 0.403 35 L N -0.862 120.383 121.223 0.036 0.000 2.388 35 L HA 0.958 5.300 4.340 0.003 0.000 0.264 35 L C -0.591 176.141 176.870 -0.231 0.000 0.998 35 L CA -0.779 54.053 54.840 -0.013 0.000 0.817 35 L CB 1.656 43.697 42.059 -0.030 0.000 1.338 35 L HN 0.761 nan 8.230 nan 0.000 0.414 36 C N 1.033 120.221 119.300 -0.187 0.000 2.417 36 C HA 0.844 5.306 4.460 0.003 0.000 0.324 36 C C 0.187 175.072 174.990 -0.176 0.000 1.240 36 C CA 0.222 59.025 59.018 -0.358 0.000 1.632 36 C CB 1.608 29.281 27.740 -0.112 0.000 2.241 36 C HN 0.973 nan 8.230 nan 0.000 0.499 37 T N 3.145 117.569 114.554 -0.217 0.000 2.855 37 T HA 0.235 4.587 4.350 0.003 0.000 0.281 37 T C -0.342 174.271 174.700 -0.146 0.000 1.007 37 T CA -0.080 61.923 62.100 -0.161 0.000 1.009 37 T CB 1.373 70.102 68.868 -0.232 0.000 0.983 37 T HN 0.725 nan 8.240 nan 0.000 0.455 38 D N 1.665 122.038 120.400 -0.045 0.000 2.885 38 D HA 0.412 5.053 4.640 0.003 0.000 0.234 38 D C 0.790 177.092 176.300 0.004 0.000 1.129 38 D CA -0.200 53.799 54.000 -0.002 0.000 0.991 38 D CB -0.357 40.496 40.800 0.089 0.000 1.137 38 D HN 0.584 nan 8.370 nan 0.000 0.459 39 A N 0.599 123.269 122.820 -0.251 0.000 2.686 39 A HA 0.124 4.446 4.320 0.003 0.000 0.221 39 A C 1.299 178.700 177.584 -0.305 0.000 2.249 39 A CA -0.185 51.639 52.037 -0.355 0.000 1.005 39 A CB -0.307 18.012 19.000 -1.136 0.000 1.391 39 A HN 0.245 nan 8.150 nan 0.000 0.536 40 D N 0.067 119.993 120.400 -0.791 0.000 2.856 40 D HA 0.266 4.907 4.640 0.003 0.000 0.242 40 D C -0.115 175.913 176.300 -0.453 0.000 1.226 40 D CA 0.621 54.017 54.000 -1.007 0.000 0.855 40 D CB -0.793 39.094 40.800 -1.522 0.000 1.065 40 D HN 0.664 nan 8.370 nan 0.000 0.462 41 C N -1.961 117.122 119.300 -0.361 0.000 3.165 41 C HA 0.538 5.000 4.460 0.003 0.000 0.345 41 C C -1.628 173.152 174.990 -0.350 0.000 1.367 41 C CA -1.325 57.572 59.018 -0.202 0.000 1.205 41 C CB 0.073 27.806 27.740 -0.011 0.000 1.447 41 C HN -0.012 nan 8.230 nan 0.000 0.451 42 F N 1.856 121.861 119.950 0.091 0.000 2.332 42 F HA 0.498 5.027 4.527 0.003 0.000 0.368 42 F C 1.306 177.175 175.800 0.115 0.000 1.110 42 F CA 0.075 58.134 58.000 0.098 0.000 1.087 42 F CB 1.588 40.645 39.000 0.095 0.000 1.235 42 F HN 0.695 nan 8.300 nan 0.000 0.470 43 V N 2.738 122.763 119.914 0.184 0.000 2.357 43 V HA -0.353 3.769 4.120 0.003 0.000 0.257 43 V C 2.276 178.512 176.094 0.237 0.000 1.082 43 V CA 2.723 65.122 62.300 0.165 0.000 1.078 43 V CB -0.069 31.808 31.823 0.090 0.000 0.663 43 V HN 0.827 nan 8.190 nan 0.000 0.455 44 E N 0.316 120.655 120.200 0.232 0.000 2.072 44 E HA -0.166 4.186 4.350 0.003 0.000 0.191 44 E C 1.983 178.778 176.600 0.325 0.000 0.985 44 E CA 1.803 58.358 56.400 0.258 0.000 0.801 44 E CB -0.373 29.438 29.700 0.185 0.000 0.750 44 E HN 0.745 nan 8.360 nan 0.000 0.452 45 N N -0.128 118.741 118.700 0.282 0.000 2.106 45 N HA -0.106 4.636 4.740 0.003 0.000 0.188 45 N C 1.897 177.564 175.510 0.261 0.000 1.029 45 N CA 1.415 54.608 53.050 0.238 0.000 0.848 45 N CB -0.823 37.804 38.487 0.234 0.000 1.007 45 N HN 0.325 nan 8.380 nan 0.000 0.423 46 G N 0.614 109.624 108.800 0.349 0.000 2.442 46 G HA2 -0.258 3.704 3.960 0.003 0.000 0.219 46 G HA3 -0.258 3.704 3.960 0.003 0.000 0.219 46 G C 1.394 176.574 174.900 0.467 0.000 1.141 46 G CA 0.351 45.749 45.100 0.497 0.000 0.763 46 G HN 0.291 nan 8.290 nan 0.000 0.554 47 F N 2.103 122.195 119.950 0.238 0.000 2.102 47 F HA -0.053 4.476 4.527 0.003 0.000 0.298 47 F C 2.411 178.298 175.800 0.146 0.000 1.105 47 F CA 1.725 59.856 58.000 0.218 0.000 1.239 47 F CB -0.206 38.928 39.000 0.224 0.000 0.991 47 F HN 0.045 nan 8.300 nan 0.000 0.474 48 N N 0.413 119.212 118.700 0.166 0.000 2.188 48 N HA -0.135 4.607 4.740 0.003 0.000 0.184 48 N C 2.060 177.327 175.510 -0.404 0.000 1.018 48 N CA 1.575 54.590 53.050 -0.059 0.000 0.858 48 N CB -0.552 38.052 38.487 0.194 0.000 0.989 48 N HN 0.259 nan 8.380 nan 0.000 0.426 49 V N 1.206 120.948 119.914 -0.287 0.000 2.427 49 V HA -0.171 3.951 4.120 0.003 0.000 0.248 49 V C 2.153 177.912 176.094 -0.559 0.000 1.051 49 V CA 1.604 63.597 62.300 -0.511 0.000 1.048 49 V CB -0.841 30.508 31.823 -0.790 0.000 0.666 49 V HN 0.333 nan 8.190 nan 0.000 0.456 50 T N 0.326 114.700 114.554 -0.301 0.000 2.720 50 T HA -0.138 4.214 4.350 0.003 0.000 0.268 50 T C 1.891 176.295 174.700 -0.494 0.000 1.037 50 T CA 1.622 63.639 62.100 -0.139 0.000 1.144 50 T CB -0.606 68.358 68.868 0.160 0.000 0.864 50 T HN 0.615 nan 8.240 nan 0.000 0.444 51 G N 1.422 109.580 108.800 -1.069 0.000 2.402 51 G HA2 -0.147 3.814 3.960 0.003 0.000 0.216 51 G HA3 -0.147 3.814 3.960 0.003 0.000 0.216 51 G C 1.608 175.751 174.900 -1.262 0.000 1.162 51 G CA 0.481 44.490 45.100 -1.818 0.000 0.777 51 G HN 0.422 nan 8.290 nan 0.000 0.539 52 K N -0.087 119.651 120.400 -1.104 0.000 2.097 52 K HA 0.061 4.383 4.320 0.003 0.000 0.206 52 K C 2.390 178.763 176.600 -0.378 0.000 1.049 52 K CA 0.830 56.760 56.287 -0.596 0.000 0.933 52 K CB -0.198 32.037 32.500 -0.441 0.000 0.717 52 K HN 0.323 nan 8.250 nan 0.000 0.442 53 I N 0.976 121.320 120.570 -0.377 0.000 2.252 53 I HA -0.264 3.907 4.170 0.003 0.000 0.245 53 I C 2.647 178.669 176.117 -0.158 0.000 1.102 53 I CA 0.989 62.151 61.300 -0.230 0.000 1.385 53 I CB -0.189 37.698 38.000 -0.190 0.000 1.064 53 I HN 0.257 nan 8.210 nan 0.000 0.414 54 M N 0.336 119.809 119.600 -0.212 0.000 2.117 54 M HA -0.251 4.231 4.480 0.003 0.000 0.262 54 M C 2.502 178.728 176.300 -0.122 0.000 1.065 54 M CA 2.033 57.228 55.300 -0.176 0.000 1.114 54 M CB -0.209 32.124 32.600 -0.446 0.000 1.361 54 M HN 0.323 nan 8.290 nan 0.000 0.408 55 C N 0.426 119.638 119.300 -0.146 0.000 2.440 55 C HA -0.112 4.350 4.460 0.003 0.000 0.278 55 C C 2.657 177.657 174.990 0.017 0.000 1.295 55 C CA 0.871 59.878 59.018 -0.018 0.000 1.738 55 C CB -1.290 26.460 27.740 0.016 0.000 1.987 55 C HN 0.733 nan 8.230 nan 0.000 0.492 56 L N 0.389 121.588 121.223 -0.040 0.000 2.012 56 L HA -0.215 4.127 4.340 0.003 0.000 0.210 56 L C 2.475 179.341 176.870 -0.006 0.000 1.073 56 L CA 1.902 56.725 54.840 -0.029 0.000 0.748 56 L CB -0.324 41.698 42.059 -0.062 0.000 0.891 56 L HN 0.330 nan 8.230 nan 0.000 0.431 57 M N -1.408 118.193 119.600 0.002 0.000 2.229 57 M HA -0.214 4.267 4.480 0.003 0.000 0.264 57 M C 2.282 178.608 176.300 0.044 0.000 1.063 57 M CA 1.489 56.803 55.300 0.024 0.000 1.114 57 M CB -0.820 31.805 32.600 0.042 0.000 1.387 57 M HN 0.435 nan 8.290 nan 0.000 0.420 58 H N 0.776 119.838 119.070 -0.014 0.000 2.353 58 H HA -0.104 4.454 4.556 0.003 0.000 0.300 58 H C 1.194 176.521 175.328 -0.000 0.000 1.090 58 H CA 1.429 57.475 56.048 -0.004 0.000 1.327 58 H CB 0.143 29.892 29.762 -0.020 0.000 1.383 58 H HN 0.332 nan 8.280 nan 0.000 0.508 59 N N 0.591 119.251 118.700 -0.067 0.000 2.515 59 N HA -0.059 4.683 4.740 0.003 0.000 0.185 59 N C 0.709 176.167 175.510 -0.087 0.000 1.109 59 N CA 0.392 53.382 53.050 -0.101 0.000 0.903 59 N CB 0.038 38.524 38.487 -0.002 0.000 0.969 59 N HN 0.495 nan 8.380 nan 0.000 0.450 60 N N -0.109 118.552 118.700 -0.065 0.000 2.166 60 N HA 0.156 4.898 4.740 0.003 0.000 0.213 60 N C 0.741 176.231 175.510 -0.033 0.000 1.222 60 N CA 0.256 53.282 53.050 -0.040 0.000 0.900 60 N CB 0.904 39.381 38.487 -0.016 0.000 1.055 60 N HN 0.330 nan 8.380 nan 0.000 0.515 61 M N -2.300 117.272 119.600 -0.046 0.000 2.783 61 M HA 0.304 4.786 4.480 0.003 0.000 0.443 61 M C -0.274 176.001 176.300 -0.042 0.000 1.265 61 M CA -0.117 55.166 55.300 -0.027 0.000 0.844 61 M CB 0.014 32.613 32.600 -0.001 0.000 1.596 61 M HN -0.109 nan 8.290 nan 0.000 0.546 62 N N 1.195 119.831 118.700 -0.107 0.000 2.741 62 N HA -0.176 4.566 4.740 0.003 0.000 0.251 62 N C -0.687 174.812 175.510 -0.017 0.000 1.112 62 N CA 0.107 53.085 53.050 -0.121 0.000 0.750 62 N CB -0.437 38.015 38.487 -0.058 0.000 1.119 62 N HN 0.594 nan 8.380 nan 0.000 0.561 63 L N 2.024 123.267 121.223 0.032 0.000 2.477 63 L HA 0.327 4.669 4.340 0.003 0.000 0.272 63 L C -1.827 175.211 176.870 0.279 0.000 1.157 63 L CA -0.932 53.991 54.840 0.139 0.000 0.889 63 L CB 0.429 42.579 42.059 0.150 0.000 1.158 63 L HN 0.026 nan 8.230 nan 0.000 0.473 64 P HA 0.065 nan 4.420 nan 0.000 0.271 64 P C -0.371 177.057 177.300 0.213 0.000 1.216 64 P CA -0.254 63.001 63.100 0.258 0.000 0.776 64 P CB 0.651 32.459 31.700 0.179 0.000 0.881 65 L N 3.163 124.395 121.223 0.015 0.000 2.473 65 L HA 0.250 4.591 4.340 0.003 0.000 0.268 65 L C 0.654 177.535 176.870 0.019 0.000 1.215 65 L CA 0.235 54.975 54.840 -0.168 0.000 0.823 65 L CB -0.395 41.500 42.059 -0.275 0.000 1.099 65 L HN 0.437 nan 8.230 nan 0.000 0.483 66 F N -0.045 119.929 119.950 0.039 0.000 2.668 66 F HA 0.667 5.196 4.527 0.003 0.000 0.309 66 F C -2.828 173.023 175.800 0.085 0.000 1.117 66 F CA -2.780 55.249 58.000 0.049 0.000 0.951 66 F CB 0.316 39.338 39.000 0.036 0.000 1.323 66 F HN 0.147 nan 8.300 nan 0.000 0.451 67 P HA 0.407 nan 4.420 nan 0.000 0.271 67 P C -0.887 176.608 177.300 0.325 0.000 1.216 67 P CA 0.143 63.388 63.100 0.241 0.000 0.776 67 P CB 1.723 33.366 31.700 -0.095 0.000 0.881 68 I N 1.484 122.295 120.570 0.401 0.000 2.466 68 I HA 0.541 4.713 4.170 0.003 0.000 0.289 68 I C 0.488 176.967 176.117 0.603 0.000 1.026 68 I CA -0.471 61.090 61.300 0.435 0.000 1.078 68 I CB 2.355 40.558 38.000 0.339 0.000 1.249 68 I HN 0.391 nan 8.210 nan 0.000 0.429 69 G N 4.591 113.641 108.800 0.416 0.000 2.519 69 G HA2 0.590 4.551 3.960 0.003 0.000 0.307 69 G HA3 0.590 4.551 3.960 0.003 0.000 0.307 69 G C -1.272 173.761 174.900 0.221 0.000 1.266 69 G CA -0.713 44.605 45.100 0.363 0.000 0.970 69 G HN 0.443 nan 8.290 nan 0.000 0.481 70 K N 0.926 121.374 120.400 0.080 0.000 2.211 70 K HA 0.436 4.757 4.320 0.003 0.000 0.275 70 K C 0.172 176.748 176.600 -0.040 0.000 1.024 70 K CA -0.321 55.962 56.287 -0.007 0.000 0.887 70 K CB 1.763 34.182 32.500 -0.135 0.000 1.084 70 K HN 0.410 nan 8.250 nan 0.000 0.463 71 S N 1.544 117.212 115.700 -0.055 0.000 2.580 71 S HA 0.246 4.718 4.470 0.003 0.000 0.274 71 S C 0.842 175.399 174.600 -0.071 0.000 1.329 71 S CA -0.432 57.711 58.200 -0.095 0.000 1.036 71 S CB 1.024 64.167 63.200 -0.095 0.000 0.919 71 S HN 0.693 nan 8.310 nan 0.000 0.515 72 A N 3.734 126.487 122.820 -0.110 0.000 2.275 72 A HA 0.579 4.901 4.320 0.003 0.000 0.212 72 A C 1.079 178.653 177.584 -0.016 0.000 1.201 72 A CA 0.361 52.360 52.037 -0.063 0.000 0.843 72 A CB -0.815 18.130 19.000 -0.091 0.000 0.873 72 A HN 1.213 nan 8.150 nan 0.000 0.492 73 A N 0.887 123.706 122.820 -0.001 0.000 2.561 73 A HA 0.436 4.757 4.320 0.003 0.000 0.234 73 A C 0.799 178.507 177.584 0.207 0.000 1.055 73 A CA 0.971 53.071 52.037 0.105 0.000 0.756 73 A CB -0.356 18.751 19.000 0.180 0.000 0.986 73 A HN 0.863 nan 8.150 nan 0.000 0.505 74 T N -0.436 114.184 114.554 0.110 0.000 2.908 74 T HA 0.734 5.086 4.350 0.003 0.000 0.290 74 T C -0.001 174.446 174.700 -0.421 0.000 1.034 74 T CA -0.146 61.950 62.100 -0.006 0.000 1.010 74 T CB 1.574 70.415 68.868 -0.045 0.000 1.068 74 T HN 1.628 nan 8.240 nan 0.000 0.481 75 A N 1.678 124.019 122.820 -0.799 0.000 2.425 75 A HA 0.535 4.857 4.320 0.003 0.000 0.242 75 A C 1.200 178.271 177.584 -0.855 0.000 1.077 75 A CA -0.575 50.497 52.037 -1.609 0.000 0.781 75 A CB 0.072 18.217 19.000 -1.424 0.000 1.020 75 A HN 0.862 nan 8.150 nan 0.000 0.494 76 V N 1.455 120.865 119.914 -0.841 0.000 2.581 76 V HA 0.051 4.173 4.120 0.003 0.000 0.240 76 V C 0.292 176.078 176.094 -0.513 0.000 1.054 76 V CA 1.075 63.074 62.300 -0.501 0.000 1.076 76 V CB -0.371 31.212 31.823 -0.400 0.000 0.748 76 V HN 0.820 nan 8.190 nan 0.000 0.474 77 N N 0.530 118.834 118.700 -0.660 0.000 2.540 77 N HA 0.362 5.104 4.740 0.003 0.000 0.275 77 N C -3.009 172.295 175.510 -0.344 0.000 1.053 77 N CA -1.253 51.488 53.050 -0.516 0.000 0.876 77 N CB 1.823 39.768 38.487 -0.903 0.000 1.284 77 N HN 0.142 nan 8.380 nan 0.000 0.518 78 P HA 0.051 nan 4.420 nan 0.000 0.265 78 P C -0.096 177.395 177.300 0.318 0.000 1.187 78 P CA 0.261 63.426 63.100 0.109 0.000 0.766 78 P CB 0.329 32.068 31.700 0.065 0.000 0.820 79 F N 4.423 124.575 119.950 0.337 0.000 2.496 79 F HA 0.155 4.683 4.527 0.003 0.000 0.344 79 F C -1.086 174.497 175.800 -0.361 0.000 1.155 79 F CA -1.284 56.626 58.000 -0.150 0.000 1.302 79 F CB -0.086 38.833 39.000 -0.136 0.000 1.159 79 F HN 0.277 nan 8.300 nan 0.000 0.595 80 P HA 0.081 nan 4.420 nan 0.000 0.267 80 P C 0.078 177.207 177.300 -0.286 0.000 1.205 80 P CA 0.045 62.820 63.100 -0.542 0.000 0.765 80 P CB 0.726 31.756 31.700 -1.116 0.000 0.828 81 K N 3.164 123.503 120.400 -0.103 0.000 2.107 81 K HA -0.292 4.030 4.320 0.003 0.000 0.211 81 K C 2.192 178.850 176.600 0.097 0.000 1.049 81 K CA 2.918 59.234 56.287 0.049 0.000 0.927 81 K CB -1.963 30.590 32.500 0.089 0.000 0.714 81 K HN 0.639 nan 8.250 nan 0.000 0.452 82 E N 0.144 120.362 120.200 0.029 0.000 2.021 82 E HA -0.233 4.119 4.350 0.003 0.000 0.200 82 E C 1.934 178.715 176.600 0.302 0.000 1.015 82 E CA 1.772 58.264 56.400 0.153 0.000 0.824 82 E CB -1.200 28.594 29.700 0.157 0.000 0.762 82 E HN 0.843 nan 8.360 nan 0.000 0.454 83 W N 0.610 121.934 121.300 0.040 0.000 2.350 83 W HA 0.020 4.682 4.660 0.003 0.000 0.289 83 W C 1.423 177.932 176.519 -0.016 0.000 1.215 83 W CA 0.455 57.804 57.345 0.006 0.000 1.236 83 W CB -0.800 28.594 29.460 -0.110 0.000 1.130 83 W HN 0.186 nan 8.180 nan 0.000 0.541 84 R N 0.848 121.452 120.500 0.173 0.000 3.400 84 R HA 0.056 4.397 4.340 0.003 0.000 0.194 84 R C 0.271 176.717 176.300 0.243 0.000 1.676 84 R CA 0.322 56.431 56.100 0.015 0.000 1.105 84 R CB -1.216 28.907 30.300 -0.294 0.000 1.241 84 R HN -0.061 nan 8.270 nan 0.000 0.643 85 C N -1.196 118.216 119.300 0.188 0.000 0.168 85 C HA -0.219 4.243 4.460 0.003 0.000 0.017 85 C C 1.620 176.760 174.990 0.249 0.000 0.171 85 C CA 0.451 59.611 59.018 0.238 0.000 0.500 85 C CB -1.181 26.714 27.740 0.258 0.000 3.212 85 C HN 0.791 nan 8.230 nan 0.000 1.118 86 L N 1.908 123.255 121.223 0.207 0.000 2.700 86 L HA 0.685 5.026 4.340 0.003 0.000 0.234 86 L C 2.020 178.978 176.870 0.147 0.000 1.156 86 L CA 1.773 56.706 54.840 0.155 0.000 0.946 86 L CB -1.225 40.911 42.059 0.128 0.000 1.216 86 L HN 1.503 nan 8.230 nan 0.000 0.493 87 A N 0.295 123.239 122.820 0.208 0.000 2.019 87 A HA 0.027 4.349 4.320 0.003 0.000 0.219 87 A C 2.644 180.295 177.584 0.113 0.000 1.164 87 A CA 2.086 54.243 52.037 0.199 0.000 0.644 87 A CB -0.511 18.689 19.000 0.335 0.000 0.805 87 A HN 0.848 nan 8.150 nan 0.000 0.449 88 K N 0.250 120.730 120.400 0.132 0.000 2.062 88 K HA -0.100 4.222 4.320 0.003 0.000 0.205 88 K C 1.720 178.343 176.600 0.039 0.000 1.051 88 K CA 1.494 57.827 56.287 0.076 0.000 0.941 88 K CB -0.996 31.536 32.500 0.054 0.000 0.719 88 K HN 0.611 nan 8.250 nan 0.000 0.440 89 N N 0.054 118.783 118.700 0.049 0.000 2.244 89 N HA -0.074 4.668 4.740 0.003 0.000 0.183 89 N C 1.739 177.245 175.510 -0.006 0.000 1.016 89 N CA 1.464 54.529 53.050 0.025 0.000 0.866 89 N CB -0.041 38.470 38.487 0.040 0.000 0.980 89 N HN 0.262 nan 8.380 nan 0.000 0.430 90 M N 0.754 120.341 119.600 -0.021 0.000 2.254 90 M HA -0.066 4.416 4.480 0.003 0.000 0.265 90 M C 1.353 177.582 176.300 -0.117 0.000 1.066 90 M CA 0.885 56.131 55.300 -0.091 0.000 1.123 90 M CB -1.033 31.467 32.600 -0.168 0.000 1.388 90 M HN -0.029 nan 8.290 nan 0.000 0.425 91 D N 0.770 121.118 120.400 -0.086 0.000 2.265 91 D HA -0.154 4.488 4.640 0.003 0.000 0.208 91 D C 0.862 177.131 176.300 -0.051 0.000 0.977 91 D CA 1.050 55.005 54.000 -0.076 0.000 0.871 91 D CB 0.114 40.900 40.800 -0.022 0.000 0.925 91 D HN 0.249 nan 8.370 nan 0.000 0.485 92 D N -0.826 119.551 120.400 -0.038 0.000 2.369 92 D HA 0.009 4.651 4.640 0.003 0.000 0.211 92 D C 0.443 176.721 176.300 -0.036 0.000 1.077 92 D CA -0.148 53.836 54.000 -0.027 0.000 0.842 92 D CB 0.084 40.876 40.800 -0.013 0.000 0.947 92 D HN 0.203 nan 8.370 nan 0.000 0.509 93 M N 1.097 120.665 119.600 -0.053 0.000 2.248 93 M HA 0.051 4.533 4.480 0.003 0.000 0.345 93 M C -1.326 174.942 176.300 -0.053 0.000 1.243 93 M CA -1.550 53.717 55.300 -0.055 0.000 1.090 93 M CB 0.413 32.968 32.600 -0.075 0.000 1.683 93 M HN -0.247 nan 8.290 nan 0.000 0.450 94 P HA -0.138 nan 4.420 nan 0.000 0.215 94 P C 1.480 178.753 177.300 -0.045 0.000 1.153 94 P CA 0.982 64.060 63.100 -0.037 0.000 0.853 94 P CB 0.028 31.710 31.700 -0.030 0.000 0.788 95 I N -1.232 119.305 120.570 -0.055 0.000 2.567 95 I HA -0.151 4.020 4.170 0.003 0.000 0.257 95 I C 1.611 177.683 176.117 -0.074 0.000 1.184 95 I CA 1.467 62.730 61.300 -0.061 0.000 1.451 95 I CB -0.588 37.372 38.000 -0.067 0.000 1.089 95 I HN -0.133 nan 8.210 nan 0.000 0.441 96 L N -0.070 121.099 121.223 -0.089 0.000 2.667 96 L HA 0.195 4.537 4.340 0.003 0.000 0.232 96 L C 0.634 177.454 176.870 -0.083 0.000 1.138 96 L CA 0.112 54.884 54.840 -0.113 0.000 0.921 96 L CB -0.369 41.593 42.059 -0.162 0.000 1.180 96 L HN 0.180 nan 8.230 nan 0.000 0.487 97 N N 0.581 119.249 118.700 -0.053 0.000 2.416 97 N HA 0.306 5.048 4.740 0.003 0.000 0.267 97 N C -0.015 175.485 175.510 -0.017 0.000 1.294 97 N CA -0.052 52.980 53.050 -0.028 0.000 0.891 97 N CB 1.302 39.776 38.487 -0.023 0.000 1.238 97 N HN 0.196 nan 8.380 nan 0.000 0.508 98 I N 1.703 122.261 120.570 -0.020 0.000 2.533 98 I HA 0.081 4.253 4.170 0.003 0.000 0.284 98 I C -1.122 174.995 176.117 -0.000 0.000 1.109 98 I CA -1.534 59.758 61.300 -0.013 0.000 1.412 98 I CB 0.904 38.894 38.000 -0.018 0.000 1.396 98 I HN -0.189 nan 8.210 nan 0.000 0.543 99 P HA -0.291 nan 4.420 nan 0.000 0.218 99 P C 1.351 178.661 177.300 0.017 0.000 1.165 99 P CA 1.678 64.784 63.100 0.010 0.000 0.922 99 P CB 0.025 31.728 31.700 0.005 0.000 0.794 100 E N -0.973 119.235 120.200 0.013 0.000 2.130 100 E HA -0.251 4.101 4.350 0.003 0.000 0.196 100 E C 1.596 178.217 176.600 0.035 0.000 0.998 100 E CA 1.446 57.858 56.400 0.020 0.000 0.806 100 E CB -0.852 28.856 29.700 0.013 0.000 0.738 100 E HN 0.222 nan 8.360 nan 0.000 0.459 101 N N 0.804 119.522 118.700 0.030 0.000 2.173 101 N HA -0.075 4.667 4.740 0.003 0.000 0.184 101 N C 2.086 177.640 175.510 0.073 0.000 1.025 101 N CA 1.395 54.469 53.050 0.041 0.000 0.852 101 N CB -0.339 38.152 38.487 0.006 0.000 0.998 101 N HN 0.095 nan 8.380 nan 0.000 0.427 102 V N 2.018 121.970 119.914 0.064 0.000 2.490 102 V HA -0.181 3.941 4.120 0.003 0.000 0.250 102 V C 2.049 178.209 176.094 0.111 0.000 1.061 102 V CA 1.509 63.874 62.300 0.108 0.000 1.064 102 V CB -0.511 31.354 31.823 0.069 0.000 0.670 102 V HN 0.308 nan 8.190 nan 0.000 0.461 103 E N -0.154 120.084 120.200 0.065 0.000 2.072 103 E HA -0.217 4.135 4.350 0.003 0.000 0.191 103 E C 2.118 178.741 176.600 0.039 0.000 0.985 103 E CA 1.256 57.679 56.400 0.039 0.000 0.801 103 E CB -0.210 29.505 29.700 0.024 0.000 0.750 103 E HN 0.462 nan 8.360 nan 0.000 0.452 104 L N 0.813 122.076 121.223 0.066 0.000 2.046 104 L HA -0.136 4.205 4.340 0.003 0.000 0.208 104 L C 1.997 178.922 176.870 0.091 0.000 1.077 104 L CA 1.701 56.579 54.840 0.063 0.000 0.747 104 L CB -0.575 41.533 42.059 0.083 0.000 0.896 104 L HN 0.341 nan 8.230 nan 0.000 0.432 105 W N 0.565 121.826 121.300 -0.065 0.000 2.355 105 W HA -0.245 4.417 4.660 0.003 0.000 0.309 105 W C 1.702 178.186 176.519 -0.059 0.000 1.206 105 W CA 1.444 58.738 57.345 -0.085 0.000 1.284 105 W CB -0.053 29.349 29.460 -0.096 0.000 1.145 105 W HN 0.259 nan 8.180 nan 0.000 0.502 106 D N 0.424 120.718 120.400 -0.176 0.000 2.263 106 D HA -0.184 4.458 4.640 0.003 0.000 0.208 106 D C 1.859 178.009 176.300 -0.250 0.000 0.971 106 D CA 1.383 55.217 54.000 -0.276 0.000 0.867 106 D CB -0.287 40.451 40.800 -0.104 0.000 0.929 106 D HN 0.267 nan 8.370 nan 0.000 0.492 107 K N 0.569 120.866 120.400 -0.172 0.000 2.116 107 K HA -0.002 4.319 4.320 0.003 0.000 0.203 107 K C 1.970 178.464 176.600 -0.176 0.000 1.052 107 K CA 0.638 56.844 56.287 -0.134 0.000 0.952 107 K CB 0.167 32.624 32.500 -0.071 0.000 0.729 107 K HN 0.237 nan 8.250 nan 0.000 0.446 108 I N -3.133 117.296 120.570 -0.236 0.000 4.018 108 I HA 0.116 4.288 4.170 0.003 0.000 0.337 108 I C 1.695 177.567 176.117 -0.410 0.000 1.327 108 I CA -0.067 61.094 61.300 -0.231 0.000 1.100 108 I CB 0.105 38.037 38.000 -0.113 0.000 1.025 108 I HN -0.035 nan 8.210 nan 0.000 0.396 109 K N 2.426 122.374 120.400 -0.753 0.000 2.044 109 K HA -0.183 4.138 4.320 0.003 0.000 0.210 109 K C 2.233 178.628 176.600 -0.342 0.000 1.049 109 K CA 2.064 57.769 56.287 -0.970 0.000 0.927 109 K CB -0.160 31.675 32.500 -1.108 0.000 0.713 109 K HN 0.475 nan 8.250 nan 0.000 0.443 110 A N 1.962 124.625 122.820 -0.261 0.000 1.892 110 A HA -0.267 4.054 4.320 0.003 0.000 0.218 110 A C 1.927 179.421 177.584 -0.150 0.000 1.188 110 A CA 2.177 54.119 52.037 -0.159 0.000 0.631 110 A CB -0.771 18.145 19.000 -0.141 0.000 0.822 110 A HN 0.725 nan 8.150 nan 0.000 0.447 111 E N -0.716 119.384 120.200 -0.167 0.000 2.150 111 E HA -0.168 4.184 4.350 0.003 0.000 0.193 111 E C 1.477 177.870 176.600 -0.345 0.000 0.985 111 E CA 1.133 57.399 56.400 -0.222 0.000 0.814 111 E CB -0.408 29.194 29.700 -0.162 0.000 0.752 111 E HN 0.573 nan 8.360 nan 0.000 0.466 112 N N 0.874 119.519 118.700 -0.091 0.000 2.300 112 N HA -0.086 4.656 4.740 0.003 0.000 0.179 112 N C 1.593 177.223 175.510 0.199 0.000 1.016 112 N CA 0.717 53.882 53.050 0.191 0.000 0.876 112 N CB 0.001 38.809 38.487 0.535 0.000 0.979 112 N HN 0.234 nan 8.380 nan 0.000 0.432 113 E N 1.338 121.595 120.200 0.096 0.000 2.267 113 E HA -0.121 4.231 4.350 0.003 0.000 0.197 113 E C 1.430 177.927 176.600 -0.171 0.000 0.998 113 E CA 0.778 57.089 56.400 -0.149 0.000 0.830 113 E CB 0.029 29.659 29.700 -0.116 0.000 0.751 113 E HN 0.427 nan 8.360 nan 0.000 0.491 114 K N -0.208 120.064 120.400 -0.214 0.000 2.217 114 K HA -0.052 4.270 4.320 0.003 0.000 0.202 114 K C 0.363 176.870 176.600 -0.155 0.000 1.051 114 K CA 0.268 56.424 56.287 -0.218 0.000 0.952 114 K CB -0.018 32.315 32.500 -0.278 0.000 0.736 114 K HN 0.036 nan 8.250 nan 0.000 0.453 115 Y N 1.559 121.869 120.300 0.017 0.000 2.457 115 Y HA 0.060 4.611 4.550 0.003 0.000 0.341 115 Y C 0.496 176.385 175.900 -0.019 0.000 1.240 115 Y CA -0.544 57.570 58.100 0.023 0.000 1.437 115 Y CB 0.298 38.801 38.460 0.072 0.000 1.328 115 Y HN -0.112 nan 8.280 nan 0.000 0.588 116 E N 0.447 120.749 120.200 0.170 0.000 2.092 116 E HA 0.331 4.683 4.350 0.003 0.000 0.271 116 E C 1.011 177.602 176.600 -0.016 0.000 0.919 116 E CA -0.020 56.393 56.400 0.022 0.000 0.760 116 E CB 1.016 30.708 29.700 -0.013 0.000 1.106 116 E HN 0.745 nan 8.360 nan 0.000 0.408 117 G N 3.629 112.406 108.800 -0.039 0.000 2.556 117 G HA2 -0.371 3.591 3.960 0.003 0.000 0.220 117 G HA3 -0.371 3.591 3.960 0.003 0.000 0.220 117 G C 1.136 175.947 174.900 -0.150 0.000 1.156 117 G CA 1.086 46.150 45.100 -0.061 0.000 0.766 117 G HN 0.597 nan 8.290 nan 0.000 0.583 118 Q N -0.805 118.802 119.800 -0.322 0.000 2.084 118 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 118 Q C 2.634 178.418 176.000 -0.360 0.000 0.978 118 Q CA 1.591 57.077 55.803 -0.528 0.000 0.844 118 Q CB -0.178 27.813 28.738 -1.245 0.000 0.898 118 Q HN 0.536 nan 8.270 nan 0.000 0.426 119 Q N 0.707 120.338 119.800 -0.281 0.000 2.124 119 Q HA -0.163 4.179 4.340 0.003 0.000 0.202 119 Q C 1.834 177.865 176.000 0.052 0.000 0.977 119 Q CA 0.990 56.837 55.803 0.073 0.000 0.850 119 Q CB -0.238 28.575 28.738 0.124 0.000 0.901 119 Q HN 0.329 nan 8.270 nan 0.000 0.429 120 L N -0.231 120.979 121.223 -0.022 0.000 2.042 120 L HA -0.124 4.217 4.340 0.003 0.000 0.210 120 L C 2.007 178.862 176.870 -0.025 0.000 1.076 120 L CA 1.694 56.490 54.840 -0.074 0.000 0.749 120 L CB -0.923 41.051 42.059 -0.141 0.000 0.893 120 L HN 0.456 nan 8.230 nan 0.000 0.432 121 L N -0.010 121.217 121.223 0.006 0.000 2.017 121 L HA -0.094 4.248 4.340 0.003 0.000 0.208 121 L C 2.523 179.490 176.870 0.162 0.000 1.073 121 L CA 2.209 57.095 54.840 0.077 0.000 0.745 121 L CB -1.294 40.810 42.059 0.075 0.000 0.894 121 L HN 0.285 nan 8.230 nan 0.000 0.432 122 A N -0.740 122.158 122.820 0.130 0.000 1.908 122 A HA -0.227 4.095 4.320 0.003 0.000 0.218 122 A C 2.013 179.615 177.584 0.029 0.000 1.181 122 A CA 1.974 54.068 52.037 0.094 0.000 0.627 122 A CB -0.890 18.123 19.000 0.021 0.000 0.818 122 A HN 0.578 nan 8.150 nan 0.000 0.445 123 D N 0.004 120.403 120.400 -0.001 0.000 2.117 123 D HA -0.087 4.554 4.640 0.003 0.000 0.198 123 D C 1.988 178.287 176.300 -0.003 0.000 0.982 123 D CA 1.000 54.986 54.000 -0.023 0.000 0.828 123 D CB -0.367 40.429 40.800 -0.006 0.000 0.967 123 D HN 0.450 nan 8.370 nan 0.000 0.464 124 L N 0.430 121.658 121.223 0.009 0.000 2.046 124 L HA -0.145 4.197 4.340 0.003 0.000 0.208 124 L C 2.550 179.426 176.870 0.010 0.000 1.077 124 L CA 0.633 55.475 54.840 0.003 0.000 0.747 124 L CB -0.289 41.769 42.059 -0.003 0.000 0.896 124 L HN -0.061 nan 8.230 nan 0.000 0.432 125 V N -0.555 119.387 119.914 0.046 0.000 2.323 125 V HA -0.270 3.852 4.120 0.003 0.000 0.244 125 V C 2.391 178.465 176.094 -0.034 0.000 1.041 125 V CA 1.795 64.090 62.300 -0.008 0.000 1.025 125 V CB -0.288 31.517 31.823 -0.029 0.000 0.656 125 V HN 0.364 nan 8.190 nan 0.000 0.451 126 M N 0.256 119.856 119.600 0.001 0.000 2.175 126 M HA -0.100 4.382 4.480 0.003 0.000 0.264 126 M C 1.744 178.029 176.300 -0.026 0.000 1.063 126 M CA 1.454 56.738 55.300 -0.027 0.000 1.119 126 M CB -0.385 32.180 32.600 -0.060 0.000 1.377 126 M HN 0.355 nan 8.290 nan 0.000 0.415 127 N N -0.154 118.534 118.700 -0.019 0.000 2.422 127 N HA 0.017 4.759 4.740 0.003 0.000 0.181 127 N C 0.522 176.028 175.510 -0.007 0.000 1.080 127 N CA 0.188 53.232 53.050 -0.009 0.000 0.893 127 N CB 0.001 38.487 38.487 -0.002 0.000 0.973 127 N HN 0.116 nan 8.380 nan 0.000 0.456 128 S N 0.557 116.249 115.700 -0.014 0.000 2.562 128 S HA 0.238 4.709 4.470 0.003 0.000 0.281 128 S C 1.490 176.081 174.600 -0.015 0.000 1.333 128 S CA 0.359 58.551 58.200 -0.013 0.000 1.052 128 S CB 1.041 64.228 63.200 -0.022 0.000 0.884 128 S HN 0.434 nan 8.310 nan 0.000 0.506 129 E N 3.190 123.384 120.200 -0.009 0.000 2.031 129 E HA 0.043 4.395 4.350 0.003 0.000 0.193 129 E C 1.060 177.651 176.600 -0.015 0.000 0.994 129 E CA 1.699 58.094 56.400 -0.008 0.000 0.800 129 E CB -1.475 28.224 29.700 -0.003 0.000 0.752 129 E HN 1.048 nan 8.360 nan 0.000 0.447 130 E N 0.505 120.695 120.200 -0.017 0.000 2.254 130 E HA 0.541 4.893 4.350 0.003 0.000 0.261 130 E C -0.107 176.472 176.600 -0.034 0.000 1.051 130 E CA -0.380 56.006 56.400 -0.023 0.000 0.902 130 E CB 0.346 30.035 29.700 -0.019 0.000 1.168 130 E HN 0.452 nan 8.360 nan 0.000 0.423 131 K N -0.325 120.051 120.400 -0.040 0.000 2.380 131 K HA 0.403 4.724 4.320 0.003 0.000 0.267 131 K C -0.446 176.120 176.600 -0.056 0.000 0.990 131 K CA -0.185 56.068 56.287 -0.057 0.000 0.946 131 K CB 1.076 33.541 32.500 -0.057 0.000 0.937 131 K HN 0.347 nan 8.250 nan 0.000 0.491 132 V N 1.738 121.606 119.914 -0.076 0.000 2.513 132 V HA 0.189 4.311 4.120 0.003 0.000 0.299 132 V C -0.083 175.975 176.094 -0.060 0.000 1.035 132 V CA -0.804 61.458 62.300 -0.064 0.000 0.889 132 V CB 1.952 33.735 31.823 -0.067 0.000 0.988 132 V HN 0.746 nan 8.190 nan 0.000 0.440 133 T N 5.669 120.203 114.554 -0.034 0.000 2.799 133 T HA 0.617 4.969 4.350 0.003 0.000 0.286 133 T C -0.207 174.493 174.700 -0.000 0.000 0.973 133 T CA -0.039 62.055 62.100 -0.010 0.000 1.035 133 T CB 0.571 69.445 68.868 0.009 0.000 0.932 133 T HN 0.388 nan 8.240 nan 0.000 0.469 134 I N 2.351 122.933 120.570 0.018 0.000 2.339 134 I HA 0.323 4.494 4.170 0.003 0.000 0.290 134 I C 0.155 176.304 176.117 0.054 0.000 0.994 134 I CA -0.663 60.660 61.300 0.039 0.000 1.191 134 I CB 1.199 39.242 38.000 0.071 0.000 1.343 134 I HN 0.576 nan 8.210 nan 0.000 0.458 135 C N 8.130 127.457 119.300 0.045 0.000 2.239 135 C HA 0.553 5.015 4.460 0.003 0.000 0.325 135 C C 0.131 175.153 174.990 0.054 0.000 1.231 135 C CA -0.315 58.735 59.018 0.053 0.000 1.652 135 C CB -0.365 27.396 27.740 0.035 0.000 2.284 135 C HN 0.552 nan 8.230 nan 0.000 0.499 136 V N 7.110 127.063 119.914 0.064 0.000 2.333 136 V HA 0.386 4.508 4.120 0.003 0.000 0.274 136 V C 1.114 177.246 176.094 0.062 0.000 1.028 136 V CA 0.060 62.394 62.300 0.058 0.000 0.851 136 V CB 1.130 32.987 31.823 0.056 0.000 1.000 136 V HN 0.947 nan 8.190 nan 0.000 0.456 137 T N 0.353 114.937 114.554 0.049 0.000 3.040 137 T HA 0.374 4.726 4.350 0.003 0.000 0.266 137 T C 0.772 175.480 174.700 0.013 0.000 1.005 137 T CA 0.429 62.556 62.100 0.044 0.000 0.906 137 T CB 0.688 69.576 68.868 0.034 0.000 1.082 137 T HN 0.741 nan 8.240 nan 0.000 0.531 138 G N 1.622 110.417 108.800 -0.009 0.000 3.119 138 G HA2 0.701 4.663 3.960 0.003 0.000 0.206 138 G HA3 0.701 4.663 3.960 0.003 0.000 0.206 138 G C -2.985 171.908 174.900 -0.012 0.000 1.313 138 G CA -1.967 43.094 45.100 -0.066 0.000 1.010 138 G HN 0.062 nan 8.290 nan 0.000 0.578 139 P HA 0.212 nan 4.420 nan 0.000 0.271 139 P C 0.445 177.794 177.300 0.082 0.000 1.233 139 P CA -0.215 62.925 63.100 0.067 0.000 0.789 139 P CB 0.784 32.520 31.700 0.060 0.000 0.951 140 L N 0.406 121.707 121.223 0.129 0.000 2.612 140 L HA -0.005 4.337 4.340 0.003 0.000 0.230 140 L C 1.804 178.739 176.870 0.107 0.000 1.140 140 L CA 0.477 55.367 54.840 0.084 0.000 0.896 140 L CB -0.572 41.509 42.059 0.037 0.000 1.065 140 L HN 0.353 nan 8.230 nan 0.000 0.447 141 S N 0.442 116.240 115.700 0.164 0.000 2.374 141 S HA -0.187 4.285 4.470 0.003 0.000 0.227 141 S C 1.691 176.373 174.600 0.137 0.000 1.037 141 S CA 1.576 59.884 58.200 0.181 0.000 1.024 141 S CB -0.226 63.143 63.200 0.282 0.000 0.861 141 S HN 0.571 nan 8.310 nan 0.000 0.456 142 N N 1.043 119.793 118.700 0.083 0.000 2.171 142 N HA -0.002 4.740 4.740 0.003 0.000 0.184 142 N C 1.801 177.367 175.510 0.094 0.000 1.021 142 N CA 0.920 53.999 53.050 0.048 0.000 0.854 142 N CB -0.639 37.840 38.487 -0.013 0.000 0.994 142 N HN 0.238 nan 8.380 nan 0.000 0.426 143 V N 1.920 121.886 119.914 0.087 0.000 2.427 143 V HA -0.152 3.970 4.120 0.003 0.000 0.248 143 V C 2.500 178.633 176.094 0.066 0.000 1.051 143 V CA 1.682 64.040 62.300 0.098 0.000 1.048 143 V CB -0.924 30.974 31.823 0.125 0.000 0.666 143 V HN 0.270 nan 8.190 nan 0.000 0.456 144 A N -0.914 121.958 122.820 0.087 0.000 1.902 144 A HA -0.286 4.036 4.320 0.003 0.000 0.217 144 A C 1.964 179.602 177.584 0.090 0.000 1.181 144 A CA 1.958 54.041 52.037 0.077 0.000 0.623 144 A CB -0.904 18.148 19.000 0.087 0.000 0.818 144 A HN 0.740 nan 8.150 nan 0.000 0.443 145 W N 0.163 121.422 121.300 -0.069 0.000 2.355 145 W HA -0.245 4.417 4.660 0.003 0.000 0.309 145 W C 2.309 178.744 176.519 -0.139 0.000 1.206 145 W CA 2.039 59.336 57.345 -0.079 0.000 1.284 145 W CB -0.598 28.830 29.460 -0.053 0.000 1.145 145 W HN 0.351 nan 8.180 nan 0.000 0.502 146 C N 0.322 119.690 119.300 0.113 0.000 2.413 146 C HA -0.204 4.258 4.460 0.003 0.000 0.277 146 C C 2.681 177.438 174.990 -0.388 0.000 1.265 146 C CA 1.267 60.080 59.018 -0.342 0.000 1.752 146 C CB -1.494 25.500 27.740 -1.244 0.000 1.998 146 C HN 0.384 nan 8.230 nan 0.000 0.489 147 I N 0.758 121.205 120.570 -0.203 0.000 2.252 147 I HA -0.156 4.015 4.170 0.003 0.000 0.245 147 I C 2.128 178.190 176.117 -0.092 0.000 1.102 147 I CA 1.470 62.755 61.300 -0.024 0.000 1.385 147 I CB -0.534 37.496 38.000 0.050 0.000 1.064 147 I HN 0.311 nan 8.210 nan 0.000 0.414 148 D N 0.927 121.229 120.400 -0.163 0.000 2.117 148 D HA -0.151 4.491 4.640 0.003 0.000 0.198 148 D C 2.139 178.235 176.300 -0.340 0.000 0.982 148 D CA 1.259 55.133 54.000 -0.210 0.000 0.828 148 D CB -0.077 40.598 40.800 -0.210 0.000 0.967 148 D HN 0.124 nan 8.370 nan 0.000 0.464 149 K N -0.591 119.471 120.400 -0.563 0.000 2.137 149 K HA 0.026 4.348 4.320 0.003 0.000 0.202 149 K C 1.386 177.533 176.600 -0.756 0.000 1.052 149 K CA 0.716 56.519 56.287 -0.807 0.000 0.961 149 K CB -0.142 31.513 32.500 -1.408 0.000 0.741 149 K HN 0.271 nan 8.250 nan 0.000 0.452 150 Y N -1.030 119.111 120.300 -0.264 0.000 2.453 150 Y HA 0.270 4.822 4.550 0.003 0.000 0.247 150 Y C 1.354 177.251 175.900 -0.005 0.000 1.124 150 Y CA -0.041 58.000 58.100 -0.099 0.000 1.243 150 Y CB 0.561 39.004 38.460 -0.028 0.000 1.213 150 Y HN 0.131 nan 8.280 nan 0.000 0.523 151 G N 1.280 110.141 108.800 0.102 0.000 2.634 151 G HA2 -0.457 3.505 3.960 0.003 0.000 0.309 151 G HA3 -0.457 3.505 3.960 0.003 0.000 0.309 151 G C 1.286 176.288 174.900 0.169 0.000 1.265 151 G CA 0.779 45.942 45.100 0.104 0.000 0.998 151 G HN 0.330 nan 8.290 nan 0.000 0.551 152 E N 0.691 120.953 120.200 0.104 0.000 2.160 152 E HA -0.164 4.188 4.350 0.003 0.000 0.195 152 E C 2.737 179.393 176.600 0.093 0.000 0.991 152 E CA 2.106 58.555 56.400 0.082 0.000 0.810 152 E CB -0.314 29.414 29.700 0.046 0.000 0.742 152 E HN 0.401 nan 8.360 nan 0.000 0.466 153 K N -0.257 120.218 120.400 0.126 0.000 2.152 153 K HA -0.144 4.178 4.320 0.003 0.000 0.206 153 K C 1.879 178.558 176.600 0.132 0.000 1.048 153 K CA 1.366 57.724 56.287 0.118 0.000 0.933 153 K CB -0.766 31.826 32.500 0.154 0.000 0.721 153 K HN 0.382 nan 8.250 nan 0.000 0.447 154 F N 1.672 121.647 119.950 0.042 0.000 2.104 154 F HA -0.112 4.417 4.527 0.003 0.000 0.288 154 F C 2.627 178.437 175.800 0.017 0.000 1.107 154 F CA 1.973 59.985 58.000 0.020 0.000 1.208 154 F CB -0.975 38.066 39.000 0.069 0.000 1.033 154 F HN 0.233 nan 8.300 nan 0.000 0.478 155 T N -1.258 113.288 114.554 -0.013 0.000 2.737 155 T HA -0.233 4.119 4.350 0.003 0.000 0.269 155 T C 2.170 176.778 174.700 -0.153 0.000 1.040 155 T CA 1.717 63.735 62.100 -0.137 0.000 1.142 155 T CB -1.412 67.481 68.868 0.042 0.000 0.861 155 T HN 0.416 nan 8.240 nan 0.000 0.456 156 S N 1.182 116.833 115.700 -0.082 0.000 2.474 156 S HA 0.031 4.503 4.470 0.003 0.000 0.235 156 S C 1.807 176.345 174.600 -0.103 0.000 0.997 156 S CA 0.306 58.466 58.200 -0.068 0.000 0.949 156 S CB -0.315 62.868 63.200 -0.028 0.000 0.766 156 S HN 0.349 nan 8.310 nan 0.000 0.517 157 K N 1.137 121.437 120.400 -0.167 0.000 2.404 157 K HA 0.342 4.664 4.320 0.003 0.000 0.194 157 K C -0.240 176.227 176.600 -0.222 0.000 1.023 157 K CA 0.008 56.193 56.287 -0.170 0.000 1.094 157 K CB 0.444 32.848 32.500 -0.160 0.000 0.841 157 K HN 0.307 nan 8.250 nan 0.000 0.523 158 V N 1.890 121.637 119.914 -0.279 0.000 2.432 158 V HA 0.049 4.171 4.120 0.003 0.000 0.275 158 V C 1.538 177.554 176.094 -0.130 0.000 1.043 158 V CA -0.168 61.982 62.300 -0.250 0.000 0.925 158 V CB 1.632 33.259 31.823 -0.326 0.000 0.985 158 V HN 0.132 nan 8.190 nan 0.000 0.466 159 E N 4.208 124.355 120.200 -0.089 0.000 2.015 159 E HA -0.084 4.268 4.350 0.003 0.000 0.191 159 E C 0.618 177.200 176.600 -0.030 0.000 0.991 159 E CA 1.578 57.947 56.400 -0.051 0.000 0.802 159 E CB 0.294 29.972 29.700 -0.036 0.000 0.759 159 E HN 0.896 nan 8.360 nan 0.000 0.447 160 E N -2.345 117.847 120.200 -0.013 0.000 2.388 160 E HA 0.277 4.629 4.350 0.003 0.000 0.280 160 E C -1.600 175.022 176.600 0.037 0.000 1.019 160 E CA -0.832 55.582 56.400 0.023 0.000 0.806 160 E CB 0.687 30.421 29.700 0.058 0.000 1.246 160 E HN 0.071 nan 8.360 nan 0.000 0.443 161 C N 2.685 122.019 119.300 0.056 0.000 2.264 161 C HA 0.531 4.993 4.460 0.003 0.000 0.322 161 C C -0.525 174.526 174.990 0.101 0.000 1.210 161 C CA -0.161 58.895 59.018 0.064 0.000 1.539 161 C CB -0.269 27.497 27.740 0.044 0.000 2.167 161 C HN 0.494 nan 8.230 nan 0.000 0.463 162 V N 8.548 128.536 119.914 0.124 0.000 2.348 162 V HA 0.410 4.532 4.120 0.003 0.000 0.270 162 V C 0.160 176.347 176.094 0.155 0.000 1.037 162 V CA 0.017 62.422 62.300 0.174 0.000 0.872 162 V CB 0.778 32.732 31.823 0.217 0.000 1.002 162 V HN 0.721 nan 8.190 nan 0.000 0.464 163 I N 5.528 126.210 120.570 0.187 0.000 2.404 163 I HA 0.451 4.623 4.170 0.003 0.000 0.293 163 I C -0.042 176.217 176.117 0.236 0.000 0.992 163 I CA -0.473 60.932 61.300 0.175 0.000 1.149 163 I CB 1.793 39.885 38.000 0.152 0.000 1.315 163 I HN 0.445 nan 8.210 nan 0.000 0.446 164 M N 5.867 125.580 119.600 0.188 0.000 2.063 164 M HA 0.667 5.149 4.480 0.003 0.000 0.348 164 M C -0.395 176.012 176.300 0.178 0.000 1.180 164 M CA -0.024 55.399 55.300 0.204 0.000 1.059 164 M CB 0.084 32.778 32.600 0.157 0.000 1.544 164 M HN 0.831 nan 8.290 nan 0.000 0.447 165 G N 2.339 111.253 108.800 0.190 0.000 2.355 165 G HA2 0.532 4.494 3.960 0.003 0.000 0.296 165 G HA3 0.532 4.494 3.960 0.003 0.000 0.296 165 G C -0.629 174.346 174.900 0.125 0.000 1.507 165 G CA 0.312 45.511 45.100 0.166 0.000 0.823 165 G HN 1.236 nan 8.290 nan 0.000 0.569 166 G N -1.012 107.824 108.800 0.061 0.000 2.828 166 G HA2 0.523 4.485 3.960 0.003 0.000 0.463 166 G HA3 0.523 4.485 3.960 0.003 0.000 0.463 166 G C 0.010 174.878 174.900 -0.054 0.000 1.394 166 G CA 0.696 45.779 45.100 -0.028 0.000 0.862 166 G HN 2.699 nan 8.290 nan 0.000 0.540 167 A N -1.463 121.300 122.820 -0.095 0.000 2.500 167 A HA 0.784 5.106 4.320 0.003 0.000 0.288 167 A C 0.427 177.946 177.584 -0.108 0.000 1.045 167 A CA 0.573 52.558 52.037 -0.087 0.000 0.830 167 A CB 1.334 20.282 19.000 -0.087 0.000 1.337 167 A HN 1.871 nan 8.150 nan 0.000 0.400 168 V N 1.216 121.068 119.914 -0.104 0.000 2.484 168 V HA 0.087 4.209 4.120 0.003 0.000 0.236 168 V C 1.059 177.099 176.094 -0.090 0.000 1.062 168 V CA 1.483 63.714 62.300 -0.115 0.000 1.081 168 V CB -0.133 31.614 31.823 -0.126 0.000 0.751 168 V HN 0.782 nan 8.190 nan 0.000 0.484 169 D N 0.463 120.819 120.400 -0.073 0.000 2.402 169 D HA 0.244 4.886 4.640 0.003 0.000 0.216 169 D C 0.134 176.409 176.300 -0.041 0.000 1.128 169 D CA 0.538 54.504 54.000 -0.057 0.000 0.833 169 D CB 1.276 42.044 40.800 -0.053 0.000 0.971 169 D HN 0.442 nan 8.370 nan 0.000 0.503 170 V N -3.087 116.803 119.914 -0.041 0.000 3.158 170 V HA 0.592 4.714 4.120 0.003 0.000 0.311 170 V C 0.429 176.511 176.094 -0.020 0.000 1.181 170 V CA -1.103 61.184 62.300 -0.022 0.000 1.054 170 V CB 1.819 33.632 31.823 -0.016 0.000 1.085 170 V HN -0.255 nan 8.190 nan 0.000 0.446 171 R N -0.007 120.500 120.500 0.011 0.000 2.774 171 R HA 0.581 4.922 4.340 0.003 0.000 0.269 171 R C 0.876 177.168 176.300 -0.014 0.000 1.068 171 R CA 0.271 56.387 56.100 0.027 0.000 1.180 171 R CB 0.377 30.751 30.300 0.123 0.000 1.077 171 R HN 1.470 nan 8.270 nan 0.000 0.513 172 G N -0.075 108.669 108.800 -0.093 0.000 2.574 172 G HA2 0.225 4.187 3.960 0.003 0.000 0.248 172 G HA3 0.225 4.187 3.960 0.003 0.000 0.248 172 G C 0.188 174.925 174.900 -0.272 0.000 1.422 172 G CA -0.031 44.953 45.100 -0.193 0.000 1.051 172 G HN 0.732 nan 8.290 nan 0.000 0.560 173 N N -2.038 116.416 118.700 -0.409 0.000 2.184 173 N HA 0.080 4.822 4.740 0.003 0.000 0.234 173 N C -0.634 174.516 175.510 -0.601 0.000 1.282 173 N CA -0.214 52.608 53.050 -0.379 0.000 0.877 173 N CB 0.776 39.312 38.487 0.081 0.000 1.184 173 N HN 0.169 nan 8.380 nan 0.000 0.510 174 V N 1.907 121.237 119.914 -0.973 0.000 2.304 174 V HA 0.388 4.509 4.120 0.003 0.000 0.262 174 V C -0.931 174.632 176.094 -0.885 0.000 1.061 174 V CA -0.336 61.350 62.300 -1.023 0.000 0.872 174 V CB -0.757 30.163 31.823 -1.504 0.000 1.077 174 V HN 0.103 nan 8.190 nan 0.000 0.480 175 F N 6.083 126.004 119.950 -0.048 0.000 2.311 175 F HA 0.618 5.147 4.527 0.003 0.000 0.371 175 F C 0.039 175.836 175.800 -0.006 0.000 1.083 175 F CA -0.407 57.579 58.000 -0.024 0.000 1.113 175 F CB 0.788 39.825 39.000 0.061 0.000 1.349 175 F HN 0.230 nan 8.300 nan 0.000 0.470 176 L N 3.171 124.423 121.223 0.048 0.000 2.279 176 L HA 0.521 4.863 4.340 0.003 0.000 0.262 176 L C -1.647 175.246 176.870 0.039 0.000 1.019 176 L CA -2.074 52.791 54.840 0.041 0.000 0.823 176 L CB 1.810 43.853 42.059 -0.027 0.000 1.358 176 L HN 0.134 nan 8.230 nan 0.000 0.432 177 P HA -0.140 nan 4.420 nan 0.000 0.218 177 P C 1.211 178.520 177.300 0.014 0.000 1.148 177 P CA 1.091 64.210 63.100 0.031 0.000 0.822 177 P CB 0.203 31.921 31.700 0.030 0.000 0.784 178 S N -2.340 113.362 115.700 0.004 0.000 2.593 178 S HA 0.055 4.527 4.470 0.003 0.000 0.217 178 S C 0.838 175.419 174.600 -0.030 0.000 0.966 178 S CA 0.162 58.359 58.200 -0.005 0.000 0.914 178 S CB -1.241 61.962 63.200 0.006 0.000 0.776 178 S HN 0.239 nan 8.310 nan 0.000 0.523 179 T N -0.333 114.184 114.554 -0.062 0.000 2.932 179 T HA 0.517 4.869 4.350 0.003 0.000 0.289 179 T C -0.086 174.577 174.700 -0.061 0.000 1.039 179 T CA -0.367 61.664 62.100 -0.115 0.000 1.024 179 T CB 1.760 70.453 68.868 -0.291 0.000 1.090 179 T HN 0.118 nan 8.240 nan 0.000 0.496 180 D N -0.778 119.579 120.400 -0.070 0.000 2.340 180 D HA 0.216 4.858 4.640 0.003 0.000 0.217 180 D C 1.524 177.833 176.300 0.016 0.000 1.081 180 D CA 0.246 54.237 54.000 -0.014 0.000 0.842 180 D CB -0.628 40.159 40.800 -0.023 0.000 0.934 180 D HN 1.250 nan 8.370 nan 0.000 0.511 181 G N 0.538 109.290 108.800 -0.080 0.000 2.143 181 G HA2 -0.332 3.630 3.960 0.003 0.000 0.248 181 G HA3 -0.332 3.630 3.960 0.003 0.000 0.248 181 G C 0.976 175.760 174.900 -0.193 0.000 0.991 181 G CA 0.927 45.931 45.100 -0.160 0.000 0.689 181 G HN 0.618 nan 8.290 nan 0.000 0.522 182 T N -3.149 111.296 114.554 -0.183 0.000 3.060 182 T HA 0.686 5.037 4.350 0.003 0.000 0.249 182 T C 1.134 175.714 174.700 -0.201 0.000 1.079 182 T CA 1.362 63.373 62.100 -0.148 0.000 1.013 182 T CB 0.668 69.476 68.868 -0.099 0.000 0.975 182 T HN 1.594 nan 8.240 nan 0.000 0.518 183 A N 0.980 123.621 122.820 -0.298 0.000 2.294 183 A HA 0.686 5.008 4.320 0.003 0.000 0.330 183 A C -0.061 177.301 177.584 -0.369 0.000 1.133 183 A CA -0.780 51.081 52.037 -0.292 0.000 0.836 183 A CB 1.060 19.889 19.000 -0.286 0.000 1.190 183 A HN 0.292 nan 8.150 nan 0.000 0.492 184 E N 0.586 120.638 120.200 -0.248 0.000 2.202 184 E HA 0.172 4.524 4.350 0.003 0.000 0.272 184 E C -0.072 176.426 176.600 -0.171 0.000 0.951 184 E CA -0.666 55.615 56.400 -0.199 0.000 0.813 184 E CB 0.854 30.503 29.700 -0.085 0.000 1.151 184 E HN 0.720 nan 8.360 nan 0.000 0.398 185 W N 3.013 124.265 121.300 -0.079 0.000 2.318 185 W HA -0.217 4.445 4.660 0.003 0.000 0.313 185 W C 1.828 178.334 176.519 -0.022 0.000 1.221 185 W CA 1.257 58.566 57.345 -0.060 0.000 1.266 185 W CB -0.139 29.351 29.460 0.050 0.000 1.150 185 W HN 0.575 nan 8.180 nan 0.000 0.496 186 N N -0.146 118.735 118.700 0.302 0.000 2.149 186 N HA -0.172 4.569 4.740 0.003 0.000 0.188 186 N C 1.498 177.150 175.510 0.235 0.000 1.019 186 N CA 1.656 54.875 53.050 0.281 0.000 0.857 186 N CB -0.652 37.956 38.487 0.201 0.000 0.997 186 N HN 0.047 nan 8.380 nan 0.000 0.426 187 I N -0.343 120.332 120.570 0.175 0.000 2.277 187 I HA -0.194 3.978 4.170 0.003 0.000 0.243 187 I C 2.029 178.221 176.117 0.124 0.000 1.094 187 I CA 0.734 62.133 61.300 0.164 0.000 1.393 187 I CB -1.431 36.645 38.000 0.126 0.000 1.078 187 I HN 0.097 nan 8.210 nan 0.000 0.417 188 Y N 0.377 120.619 120.300 -0.096 0.000 2.298 188 Y HA -0.296 4.256 4.550 0.003 0.000 0.287 188 Y C 2.562 178.402 175.900 -0.099 0.000 1.164 188 Y CA 1.388 59.359 58.100 -0.215 0.000 1.229 188 Y CB -0.556 37.579 38.460 -0.542 0.000 0.977 188 Y HN 0.197 nan 8.280 nan 0.000 0.538 189 W N 1.109 122.297 121.300 -0.187 0.000 2.374 189 W HA -0.127 4.535 4.660 0.003 0.000 0.288 189 W C 0.202 176.622 176.519 -0.165 0.000 1.218 189 W CA 2.039 59.273 57.345 -0.186 0.000 1.245 189 W CB 0.164 29.596 29.460 -0.047 0.000 1.126 189 W HN 0.088 nan 8.180 nan 0.000 0.545 190 D N -2.527 117.948 120.400 0.125 0.000 2.527 190 D HA 0.150 4.792 4.640 0.003 0.000 0.242 190 D C -2.149 174.173 176.300 0.036 0.000 1.285 190 D CA -1.581 52.430 54.000 0.018 0.000 0.886 190 D CB 0.901 41.818 40.800 0.195 0.000 1.402 190 D HN -0.188 nan 8.370 nan 0.000 0.528 191 P HA -0.060 nan 4.420 nan 0.000 0.216 191 P C 1.271 178.593 177.300 0.035 0.000 1.153 191 P CA 1.432 64.533 63.100 0.002 0.000 0.848 191 P CB 0.360 32.027 31.700 -0.054 0.000 0.787 192 A N -0.651 122.172 122.820 0.006 0.000 1.908 192 A HA -0.197 4.125 4.320 0.003 0.000 0.218 192 A C 2.399 180.015 177.584 0.053 0.000 1.181 192 A CA 2.277 54.328 52.037 0.023 0.000 0.627 192 A CB -1.622 17.377 19.000 -0.002 0.000 0.818 192 A HN 0.109 nan 8.150 nan 0.000 0.445 193 S N -0.370 115.368 115.700 0.063 0.000 2.368 193 S HA -0.052 4.420 4.470 0.003 0.000 0.225 193 S C 2.314 176.965 174.600 0.085 0.000 1.030 193 S CA 1.204 59.454 58.200 0.082 0.000 0.999 193 S CB -0.472 62.796 63.200 0.114 0.000 0.844 193 S HN 0.808 nan 8.310 nan 0.000 0.459 194 A N 1.568 124.459 122.820 0.119 0.000 1.908 194 A HA -0.177 4.145 4.320 0.003 0.000 0.218 194 A C 2.010 179.734 177.584 0.233 0.000 1.181 194 A CA 1.969 54.109 52.037 0.173 0.000 0.627 194 A CB -0.547 18.618 19.000 0.275 0.000 0.818 194 A HN 0.500 nan 8.150 nan 0.000 0.445 195 K N -0.914 119.604 120.400 0.197 0.000 2.026 195 K HA -0.146 4.176 4.320 0.003 0.000 0.208 195 K C 2.036 178.733 176.600 0.161 0.000 1.048 195 K CA 1.924 58.334 56.287 0.205 0.000 0.929 195 K CB -0.409 32.170 32.500 0.131 0.000 0.713 195 K HN 0.428 nan 8.250 nan 0.000 0.439 196 T N 0.699 115.310 114.554 0.095 0.000 2.684 196 T HA -0.139 4.213 4.350 0.003 0.000 0.267 196 T C 1.849 176.569 174.700 0.032 0.000 1.036 196 T CA 1.580 63.713 62.100 0.056 0.000 1.148 196 T CB -0.189 68.702 68.868 0.038 0.000 0.863 196 T HN 0.019 nan 8.240 nan 0.000 0.436 197 V N 0.484 120.392 119.914 -0.010 0.000 2.270 197 V HA -0.092 4.030 4.120 0.003 0.000 0.245 197 V C 2.058 178.057 176.094 -0.158 0.000 1.043 197 V CA 1.636 63.864 62.300 -0.121 0.000 1.014 197 V CB -0.736 30.932 31.823 -0.257 0.000 0.645 197 V HN 0.460 nan 8.190 nan 0.000 0.447 198 F N 0.953 120.953 119.950 0.083 0.000 2.365 198 F HA 0.014 4.543 4.527 0.003 0.000 0.300 198 F C 2.175 178.008 175.800 0.056 0.000 1.090 198 F CA 1.125 59.180 58.000 0.092 0.000 1.408 198 F CB -0.379 38.696 39.000 0.125 0.000 1.060 198 F HN 0.267 nan 8.300 nan 0.000 0.534 199 G N -1.720 107.172 108.800 0.154 0.000 3.088 199 G HA2 -0.040 3.922 3.960 0.003 0.000 0.217 199 G HA3 -0.040 3.922 3.960 0.003 0.000 0.217 199 G C -0.150 174.652 174.900 -0.163 0.000 1.159 199 G CA -0.135 44.898 45.100 -0.113 0.000 0.760 199 G HN 0.279 nan 8.290 nan 0.000 0.550 200 C N 3.550 122.814 119.300 -0.060 0.000 2.555 200 C HA 0.456 4.918 4.460 0.003 0.000 0.385 200 C C -1.382 173.574 174.990 -0.057 0.000 1.296 200 C CA -2.266 56.726 59.018 -0.044 0.000 1.757 200 C CB 0.470 28.213 27.740 0.004 0.000 2.445 200 C HN 0.294 nan 8.230 nan 0.000 0.571 201 P HA 0.286 nan 4.420 nan 0.000 0.274 201 P C 0.616 177.908 177.300 -0.013 0.000 1.237 201 P CA 1.133 64.201 63.100 -0.054 0.000 0.793 201 P CB 0.715 32.380 31.700 -0.059 0.000 0.977 202 G N 0.007 108.808 108.800 0.001 0.000 2.166 202 G HA2 -0.244 3.717 3.960 0.003 0.000 0.260 202 G HA3 -0.244 3.717 3.960 0.003 0.000 0.260 202 G C -0.346 174.562 174.900 0.012 0.000 0.986 202 G CA 0.395 45.501 45.100 0.010 0.000 0.683 202 G HN 0.654 nan 8.290 nan 0.000 0.527 203 L N 0.281 121.517 121.223 0.022 0.000 2.325 203 L HA 0.750 5.092 4.340 0.003 0.000 0.281 203 L C 0.394 177.296 176.870 0.054 0.000 1.004 203 L CA -1.259 53.595 54.840 0.023 0.000 0.823 203 L CB 1.368 43.446 42.059 0.031 0.000 1.236 203 L HN 0.222 nan 8.230 nan 0.000 0.415 204 R N 4.688 125.220 120.500 0.053 0.000 2.298 204 R HA 0.526 4.868 4.340 0.003 0.000 0.310 204 R C -0.863 175.510 176.300 0.122 0.000 1.068 204 R CA -0.334 55.829 56.100 0.105 0.000 0.957 204 R CB 0.514 30.844 30.300 0.049 0.000 1.003 204 R HN 0.713 nan 8.270 nan 0.000 0.454 205 R N 4.407 125.034 120.500 0.211 0.000 2.621 205 R HA 0.466 4.808 4.340 0.003 0.000 0.292 205 R C -0.840 175.621 176.300 0.267 0.000 0.969 205 R CA -0.871 55.346 56.100 0.195 0.000 0.887 205 R CB 1.779 32.181 30.300 0.171 0.000 1.180 205 R HN 0.433 nan 8.270 nan 0.000 0.450 206 I N 3.574 124.258 120.570 0.190 0.000 2.433 206 I HA 0.374 4.545 4.170 0.003 0.000 0.292 206 I C -0.222 175.972 176.117 0.128 0.000 1.001 206 I CA -0.562 60.813 61.300 0.125 0.000 1.119 206 I CB 1.729 39.747 38.000 0.031 0.000 1.289 206 I HN 0.660 nan 8.210 nan 0.000 0.438 207 M N 6.616 126.243 119.600 0.046 0.000 2.190 207 M HA 0.463 4.944 4.480 0.003 0.000 0.312 207 M C -1.878 174.353 176.300 -0.114 0.000 0.990 207 M CA -0.461 54.897 55.300 0.096 0.000 0.927 207 M CB 1.400 34.104 32.600 0.173 0.000 1.571 207 M HN 0.321 nan 8.290 nan 0.000 0.427 208 F N 3.895 123.858 119.950 0.022 0.000 2.351 208 F HA 0.311 4.840 4.527 0.003 0.000 0.362 208 F C 0.744 176.566 175.800 0.036 0.000 1.131 208 F CA -0.130 57.873 58.000 0.004 0.000 1.187 208 F CB 0.769 39.772 39.000 0.005 0.000 1.434 208 F HN 0.614 nan 8.300 nan 0.000 0.553 209 S N 2.239 117.961 115.700 0.036 0.000 2.713 209 S HA 0.423 4.895 4.470 0.003 0.000 0.277 209 S C 1.239 175.865 174.600 0.044 0.000 1.168 209 S CA -0.854 57.366 58.200 0.034 0.000 0.994 209 S CB 0.902 64.077 63.200 -0.042 0.000 1.054 209 S HN 0.555 nan 8.310 nan 0.000 0.555 210 L N 0.324 121.560 121.223 0.021 0.000 2.261 210 L HA -0.131 4.211 4.340 0.003 0.000 0.216 210 L C 1.740 178.596 176.870 -0.024 0.000 1.114 210 L CA 1.263 56.109 54.840 0.010 0.000 0.777 210 L CB -1.162 40.887 42.059 -0.017 0.000 0.910 210 L HN 0.671 nan 8.230 nan 0.000 0.440 211 D N -0.032 120.348 120.400 -0.033 0.000 2.133 211 D HA -0.197 4.445 4.640 0.003 0.000 0.195 211 D C 2.311 178.592 176.300 -0.032 0.000 0.997 211 D CA 1.831 55.806 54.000 -0.041 0.000 0.840 211 D CB -0.015 40.748 40.800 -0.062 0.000 0.947 211 D HN 0.413 nan 8.370 nan 0.000 0.452 212 S N -0.980 114.706 115.700 -0.023 0.000 2.468 212 S HA -0.074 4.398 4.470 0.003 0.000 0.226 212 S C 2.050 176.683 174.600 0.055 0.000 1.051 212 S CA 0.931 59.138 58.200 0.011 0.000 0.943 212 S CB -0.700 62.484 63.200 -0.027 0.000 0.810 212 S HN 0.333 nan 8.310 nan 0.000 0.509 213 T N 0.651 115.250 114.554 0.075 0.000 2.915 213 T HA 0.005 4.357 4.350 0.003 0.000 0.269 213 T C 1.567 176.203 174.700 -0.107 0.000 1.071 213 T CA 1.222 63.345 62.100 0.038 0.000 1.132 213 T CB -0.768 68.205 68.868 0.174 0.000 0.878 213 T HN 0.257 nan 8.240 nan 0.000 0.479 214 N N 1.988 120.590 118.700 -0.163 0.000 2.364 214 N HA -0.065 4.677 4.740 0.003 0.000 0.183 214 N C 1.920 177.457 175.510 0.045 0.000 1.022 214 N CA 1.670 54.573 53.050 -0.244 0.000 0.883 214 N CB -0.620 37.783 38.487 -0.141 0.000 0.965 214 N HN 0.828 nan 8.380 nan 0.000 0.438 215 T N -3.035 111.544 114.554 0.043 0.000 3.148 215 T HA 0.131 4.483 4.350 0.003 0.000 0.253 215 T C 0.561 175.307 174.700 0.077 0.000 1.134 215 T CA 0.049 62.191 62.100 0.070 0.000 1.051 215 T CB -0.113 68.787 68.868 0.054 0.000 0.959 215 T HN -0.166 nan 8.240 nan 0.000 0.525 216 V N 3.769 123.739 119.914 0.093 0.000 2.405 216 V HA 0.357 4.479 4.120 0.003 0.000 0.253 216 V C -2.451 173.640 176.094 -0.005 0.000 0.963 216 V CA -2.049 60.274 62.300 0.040 0.000 1.003 216 V CB 0.791 32.591 31.823 -0.038 0.000 1.251 216 V HN 0.334 nan 8.190 nan 0.000 0.520 217 P HA 0.165 nan 4.420 nan 0.000 0.272 217 P C -0.305 176.747 177.300 -0.414 0.000 1.223 217 P CA 0.109 62.935 63.100 -0.456 0.000 0.784 217 P CB 1.847 33.312 31.700 -0.392 0.000 0.923 218 V N 4.654 124.234 119.914 -0.557 0.000 2.368 218 V HA 0.240 4.362 4.120 0.003 0.000 0.266 218 V C 0.863 176.781 176.094 -0.293 0.000 1.045 218 V CA -0.235 61.755 62.300 -0.517 0.000 0.899 218 V CB -0.054 31.292 31.823 -0.796 0.000 1.006 218 V HN 0.474 nan 8.190 nan 0.000 0.470 219 R N 2.893 123.317 120.500 -0.127 0.000 2.589 219 R HA 0.485 4.826 4.340 0.003 0.000 0.293 219 R C 1.231 177.558 176.300 0.045 0.000 0.963 219 R CA -0.585 55.488 56.100 -0.045 0.000 0.905 219 R CB 1.608 31.896 30.300 -0.020 0.000 1.144 219 R HN 0.616 nan 8.270 nan 0.000 0.459 220 S N 2.768 118.477 115.700 0.015 0.000 2.372 220 S HA -0.134 4.337 4.470 0.003 0.000 0.227 220 S C -0.967 173.668 174.600 0.060 0.000 1.044 220 S CA 1.744 59.965 58.200 0.034 0.000 1.050 220 S CB -0.700 62.505 63.200 0.008 0.000 0.901 220 S HN 0.514 nan 8.310 nan 0.000 0.447 221 P HA -0.141 nan 4.420 nan 0.000 0.215 221 P C 1.272 178.613 177.300 0.069 0.000 1.157 221 P CA 1.074 64.205 63.100 0.053 0.000 0.874 221 P CB -0.099 31.633 31.700 0.053 0.000 0.790 222 Y N 0.430 120.743 120.300 0.021 0.000 2.145 222 Y HA -0.190 4.362 4.550 0.003 0.000 0.286 222 Y C 2.077 178.041 175.900 0.106 0.000 1.145 222 Y CA 1.292 59.412 58.100 0.033 0.000 1.148 222 Y CB -1.074 37.427 38.460 0.068 0.000 0.981 222 Y HN -0.301 nan 8.280 nan 0.000 0.507 223 V N 0.880 120.878 119.914 0.140 0.000 2.392 223 V HA -0.361 3.761 4.120 0.003 0.000 0.249 223 V C 2.196 178.373 176.094 0.138 0.000 1.059 223 V CA 2.366 64.807 62.300 0.235 0.000 1.051 223 V CB -0.781 31.193 31.823 0.250 0.000 0.658 223 V HN 0.484 nan 8.190 nan 0.000 0.455 224 Q N -0.575 119.245 119.800 0.034 0.000 2.291 224 Q HA -0.148 4.194 4.340 0.003 0.000 0.206 224 Q C 2.374 178.331 176.000 -0.072 0.000 0.976 224 Q CA 0.921 56.727 55.803 0.004 0.000 0.875 224 Q CB -0.205 28.532 28.738 -0.001 0.000 0.927 224 Q HN 0.592 nan 8.270 nan 0.000 0.450 225 R N -0.346 120.022 120.500 -0.219 0.000 2.241 225 R HA -0.103 4.239 4.340 0.003 0.000 0.224 225 R C 1.469 177.520 176.300 -0.416 0.000 1.101 225 R CA 0.837 56.730 56.100 -0.346 0.000 0.995 225 R CB -0.120 29.873 30.300 -0.511 0.000 0.870 225 R HN 0.266 nan 8.270 nan 0.000 0.463 226 F N -0.318 119.513 119.950 -0.199 0.000 2.451 226 F HA -0.002 4.527 4.527 0.003 0.000 0.299 226 F C 2.385 178.139 175.800 -0.077 0.000 1.101 226 F CA 0.888 58.799 58.000 -0.148 0.000 1.436 226 F CB -0.237 38.672 39.000 -0.152 0.000 1.074 226 F HN 0.109 nan 8.300 nan 0.000 0.553 227 G N -0.306 108.520 108.800 0.043 0.000 2.509 227 G HA2 -0.172 3.789 3.960 0.003 0.000 0.218 227 G HA3 -0.172 3.789 3.960 0.003 0.000 0.218 227 G C 1.350 176.252 174.900 0.003 0.000 1.124 227 G CA 0.345 45.461 45.100 0.027 0.000 0.776 227 G HN 0.372 nan 8.290 nan 0.000 0.547 228 E N -0.377 119.804 120.200 -0.031 0.000 2.481 228 E HA 0.042 4.394 4.350 0.003 0.000 0.195 228 E C 1.151 177.772 176.600 0.034 0.000 1.047 228 E CA 0.259 56.645 56.400 -0.024 0.000 0.867 228 E CB 0.211 29.870 29.700 -0.068 0.000 0.858 228 E HN 0.461 nan 8.360 nan 0.000 0.513 229 Q N -0.056 119.793 119.800 0.082 0.000 2.158 229 Q HA 0.053 4.395 4.340 0.003 0.000 0.306 229 Q C 0.722 176.848 176.000 0.210 0.000 0.878 229 Q CA -0.030 55.919 55.803 0.243 0.000 1.136 229 Q CB 0.899 29.803 28.738 0.276 0.000 1.253 229 Q HN 0.184 nan 8.270 nan 0.000 0.441 230 T N -2.153 112.449 114.554 0.079 0.000 3.098 230 T HA -0.114 4.238 4.350 0.003 0.000 0.266 230 T C 1.313 175.995 174.700 -0.030 0.000 1.145 230 T CA 1.118 63.239 62.100 0.034 0.000 1.092 230 T CB -0.147 68.725 68.868 0.006 0.000 0.908 230 T HN 0.326 nan 8.240 nan 0.000 0.526 231 N N 0.446 119.071 118.700 -0.125 0.000 2.467 231 N HA 0.035 4.776 4.740 0.003 0.000 0.184 231 N C -0.454 174.810 175.510 -0.410 0.000 1.106 231 N CA -0.150 52.721 53.050 -0.298 0.000 0.892 231 N CB -0.368 37.860 38.487 -0.431 0.000 0.969 231 N HN 0.455 nan 8.380 nan 0.000 0.454 232 F N 0.937 120.874 119.950 -0.021 0.000 2.388 232 F HA 0.396 4.925 4.527 0.003 0.000 0.358 232 F C 1.619 177.402 175.800 -0.029 0.000 1.122 232 F CA -1.023 56.963 58.000 -0.023 0.000 1.056 232 F CB 1.662 40.652 39.000 -0.017 0.000 1.155 232 F HN -0.282 nan 8.300 nan 0.000 0.461 233 L N 2.877 124.171 121.223 0.118 0.000 2.043 233 L HA -0.261 4.081 4.340 0.003 0.000 0.212 233 L C 2.079 178.963 176.870 0.023 0.000 1.075 233 L CA 1.447 56.312 54.840 0.041 0.000 0.752 233 L CB -0.469 41.598 42.059 0.014 0.000 0.891 233 L HN 0.688 nan 8.230 nan 0.000 0.432 234 L N -1.306 119.942 121.223 0.043 0.000 2.291 234 L HA -0.117 4.225 4.340 0.003 0.000 0.214 234 L C 2.504 179.343 176.870 -0.052 0.000 1.120 234 L CA 0.605 55.429 54.840 -0.027 0.000 0.799 234 L CB -0.378 41.659 42.059 -0.035 0.000 0.925 234 L HN 0.192 nan 8.230 nan 0.000 0.446 235 S N -0.105 115.627 115.700 0.054 0.000 2.425 235 S HA 0.034 4.506 4.470 0.003 0.000 0.225 235 S C 1.963 176.562 174.600 -0.002 0.000 1.024 235 S CA 0.604 58.867 58.200 0.106 0.000 0.951 235 S CB 0.035 63.402 63.200 0.278 0.000 0.796 235 S HN 0.270 nan 8.310 nan 0.000 0.498 236 I N 1.147 121.719 120.570 0.004 0.000 2.179 236 I HA -0.180 3.992 4.170 0.003 0.000 0.242 236 I C 2.299 178.353 176.117 -0.106 0.000 1.088 236 I CA 0.831 62.111 61.300 -0.033 0.000 1.357 236 I CB -0.292 37.695 38.000 -0.023 0.000 1.051 236 I HN 0.254 nan 8.210 nan 0.000 0.409 237 L N 0.617 121.764 121.223 -0.127 0.000 1.961 237 L HA -0.175 4.167 4.340 0.003 0.000 0.210 237 L C 2.439 179.147 176.870 -0.269 0.000 1.072 237 L CA 1.926 56.664 54.840 -0.170 0.000 0.749 237 L CB -0.668 41.299 42.059 -0.154 0.000 0.889 237 L HN -0.031 nan 8.230 nan 0.000 0.432 238 V N 0.279 119.951 119.914 -0.403 0.000 2.332 238 V HA -0.231 3.890 4.120 0.003 0.000 0.248 238 V C 2.609 178.214 176.094 -0.814 0.000 1.055 238 V CA 1.842 63.726 62.300 -0.693 0.000 1.038 238 V CB -1.667 29.592 31.823 -0.940 0.000 0.651 238 V HN 0.674 nan 8.190 nan 0.000 0.450 239 G N -0.684 107.641 108.800 -0.791 0.000 2.418 239 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 239 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 239 G C 1.695 176.499 174.900 -0.160 0.000 1.158 239 G CA 1.520 46.349 45.100 -0.453 0.000 0.771 239 G HN 0.471 nan 8.290 nan 0.000 0.545 240 T N 1.253 115.720 114.554 -0.145 0.000 2.746 240 T HA -0.060 4.291 4.350 0.003 0.000 0.267 240 T C 2.540 177.210 174.700 -0.050 0.000 1.039 240 T CA 1.280 63.336 62.100 -0.075 0.000 1.142 240 T CB -0.191 68.630 68.868 -0.077 0.000 0.866 240 T HN 0.186 nan 8.240 nan 0.000 0.444 241 M N -0.720 118.832 119.600 -0.080 0.000 2.132 241 M HA -0.069 4.413 4.480 0.003 0.000 0.263 241 M C 2.104 178.494 176.300 0.150 0.000 1.065 241 M CA 1.567 56.870 55.300 0.006 0.000 1.122 241 M CB -0.332 32.251 32.600 -0.028 0.000 1.365 241 M HN 0.323 nan 8.290 nan 0.000 0.411 242 W N 0.379 121.585 121.300 -0.156 0.000 2.467 242 W HA 0.103 4.765 4.660 0.003 0.000 0.275 242 W C 2.682 179.120 176.519 -0.134 0.000 1.239 242 W CA 0.927 58.190 57.345 -0.137 0.000 1.266 242 W CB -1.067 28.338 29.460 -0.091 0.000 1.112 242 W HN 0.234 nan 8.180 nan 0.000 0.576 243 A N 0.007 122.889 122.820 0.102 0.000 1.978 243 A HA -0.145 4.177 4.320 0.003 0.000 0.220 243 A C 1.524 179.088 177.584 -0.032 0.000 1.170 243 A CA 1.091 53.145 52.037 0.028 0.000 0.636 243 A CB -0.621 18.389 19.000 0.017 0.000 0.810 243 A HN 0.137 nan 8.150 nan 0.000 0.448 257 Y N -0.027 120.076 120.300 -0.329 0.000 2.323 257 Y HA 0.696 5.248 4.550 0.003 0.000 0.331 257 Y C -0.344 174.938 175.900 -1.031 0.000 1.092 257 Y CA 0.194 57.999 58.100 -0.491 0.000 1.150 257 Y CB 1.504 39.724 38.460 -0.400 0.000 1.200 257 Y HN 0.472 nan 8.280 nan 0.000 0.472 258 Y N 0.197 119.654 120.300 -1.405 0.000 2.634 258 Y HA 0.592 5.144 4.550 0.003 0.000 0.340 258 Y C -0.004 175.179 175.900 -1.195 0.000 1.058 258 Y CA -1.666 55.672 58.100 -1.271 0.000 1.081 258 Y CB 1.553 39.212 38.460 -1.336 0.000 1.295 258 Y HN 0.542 nan 8.280 nan 0.000 0.487 259 A N 1.444 123.984 122.820 -0.465 0.000 3.197 259 A HA 0.122 4.444 4.320 0.003 0.000 0.263 259 A C 0.698 178.297 177.584 0.025 0.000 1.524 259 A CA -0.574 51.446 52.037 -0.028 0.000 1.176 259 A CB -1.087 18.121 19.000 0.346 0.000 1.096 259 A HN 0.874 nan 8.150 nan 0.000 0.655 260 W N 0.354 121.719 121.300 0.109 0.000 2.298 260 W HA -0.218 4.443 4.660 0.003 0.000 0.328 260 W C 0.934 177.461 176.519 0.013 0.000 1.259 260 W CA 1.799 59.169 57.345 0.042 0.000 1.251 260 W CB -0.932 28.552 29.460 0.039 0.000 1.161 260 W HN 0.514 nan 8.180 nan 0.000 0.466 261 D N -0.271 120.341 120.400 0.354 0.000 2.183 261 D HA -0.040 4.602 4.640 0.003 0.000 0.203 261 D C 2.273 178.639 176.300 0.109 0.000 0.969 261 D CA 1.656 55.764 54.000 0.180 0.000 0.842 261 D CB -0.810 40.083 40.800 0.154 0.000 0.957 261 D HN 0.036 nan 8.370 nan 0.000 0.484 262 A N 1.132 124.072 122.820 0.199 0.000 1.877 262 A HA -0.109 4.212 4.320 0.003 0.000 0.216 262 A C 2.261 179.896 177.584 0.085 0.000 1.186 262 A CA 0.728 52.916 52.037 0.251 0.000 0.620 262 A CB -0.821 18.520 19.000 0.568 0.000 0.822 262 A HN 0.217 nan 8.150 nan 0.000 0.443 263 L N -0.399 120.655 121.223 -0.282 0.000 2.042 263 L HA -0.190 4.152 4.340 0.003 0.000 0.210 263 L C 2.707 179.218 176.870 -0.599 0.000 1.076 263 L CA 2.252 56.699 54.840 -0.654 0.000 0.749 263 L CB -0.742 40.968 42.059 -0.580 0.000 0.893 263 L HN 0.433 nan 8.230 nan 0.000 0.432 264 T N -0.123 114.091 114.554 -0.567 0.000 2.684 264 T HA -0.203 4.149 4.350 0.003 0.000 0.267 264 T C 1.852 176.374 174.700 -0.297 0.000 1.036 264 T CA 1.456 63.147 62.100 -0.681 0.000 1.148 264 T CB -0.316 68.418 68.868 -0.223 0.000 0.863 264 T HN 0.523 nan 8.240 nan 0.000 0.436 265 A N 1.347 124.103 122.820 -0.108 0.000 1.930 265 A HA 0.227 4.548 4.320 0.003 0.000 0.217 265 A C 2.650 180.250 177.584 0.027 0.000 1.175 265 A CA 1.694 53.725 52.037 -0.010 0.000 0.627 265 A CB -1.057 17.953 19.000 0.016 0.000 0.815 265 A HN 0.507 nan 8.150 nan 0.000 0.443 266 A N -1.479 121.376 122.820 0.059 0.000 1.978 266 A HA -0.166 4.155 4.320 0.003 0.000 0.220 266 A C 2.099 179.763 177.584 0.134 0.000 1.170 266 A CA 1.689 53.816 52.037 0.149 0.000 0.636 266 A CB -0.773 18.444 19.000 0.362 0.000 0.810 266 A HN 0.747 nan 8.150 nan 0.000 0.448 267 Y N 0.369 120.637 120.300 -0.054 0.000 2.242 267 Y HA -0.140 4.412 4.550 0.003 0.000 0.291 267 Y C 2.282 178.226 175.900 0.074 0.000 1.137 267 Y CA 1.751 59.882 58.100 0.051 0.000 1.181 267 Y CB -0.145 38.348 38.460 0.055 0.000 0.989 267 Y HN 0.076 nan 8.280 nan 0.000 0.527 268 V N -1.020 118.972 119.914 0.129 0.000 2.343 268 V HA -0.307 3.815 4.120 0.003 0.000 0.247 268 V C 2.298 178.375 176.094 -0.028 0.000 1.051 268 V CA 1.743 64.079 62.300 0.059 0.000 1.036 268 V CB -0.841 31.025 31.823 0.072 0.000 0.654 268 V HN 0.326 nan 8.190 nan 0.000 0.451 269 V N -0.628 119.283 119.914 -0.005 0.000 2.343 269 V HA -0.104 4.018 4.120 0.003 0.000 0.247 269 V C 0.811 176.894 176.094 -0.018 0.000 1.051 269 V CA 1.853 64.148 62.300 -0.007 0.000 1.036 269 V CB -0.219 31.611 31.823 0.012 0.000 0.654 269 V HN 0.624 nan 8.190 nan 0.000 0.451 270 D N -1.519 118.869 120.400 -0.021 0.000 2.613 270 D HA 0.170 4.811 4.640 0.003 0.000 0.230 270 D C 0.766 176.978 176.300 -0.146 0.000 1.365 270 D CA -0.385 53.608 54.000 -0.012 0.000 0.976 270 D CB 1.528 42.445 40.800 0.195 0.000 1.415 270 D HN 0.399 nan 8.370 nan 0.000 0.589 271 Q N 1.410 120.995 119.800 -0.358 0.000 2.561 271 Q HA -0.065 4.277 4.340 0.003 0.000 0.217 271 Q C 1.492 177.406 176.000 -0.144 0.000 0.980 271 Q CA 1.117 56.548 55.803 -0.618 0.000 0.927 271 Q CB -0.438 27.981 28.738 -0.532 0.000 0.980 271 Q HN 0.352 nan 8.270 nan 0.000 0.525 272 K N 1.059 121.407 120.400 -0.086 0.000 2.362 272 K HA 0.036 4.358 4.320 0.003 0.000 0.200 272 K C 1.920 178.505 176.600 -0.025 0.000 1.046 272 K CA 1.072 57.281 56.287 -0.131 0.000 0.952 272 K CB -0.823 31.445 32.500 -0.387 0.000 0.753 272 K HN 0.206 nan 8.250 nan 0.000 0.466 273 V N -0.166 119.877 119.914 0.215 0.000 2.453 273 V HA 0.026 4.148 4.120 0.003 0.000 0.252 273 V C 1.199 177.522 176.094 0.383 0.000 1.068 273 V CA 1.561 64.116 62.300 0.424 0.000 1.070 273 V CB -0.649 31.479 31.823 0.508 0.000 0.664 273 V HN 0.875 nan 8.190 nan 0.000 0.461 274 A N -1.321 121.745 122.820 0.409 0.000 2.597 274 A HA 0.584 4.905 4.320 0.003 0.000 0.292 274 A C -0.895 176.840 177.584 0.252 0.000 1.057 274 A CA -0.750 51.464 52.037 0.295 0.000 0.674 274 A CB 0.758 19.927 19.000 0.282 0.000 1.278 274 A HN 0.280 nan 8.150 nan 0.000 0.416 275 N N -1.002 117.770 118.700 0.120 0.000 2.476 275 N HA 0.655 5.397 4.740 0.003 0.000 0.275 275 N C -0.296 175.239 175.510 0.043 0.000 1.190 275 N CA -0.211 52.897 53.050 0.097 0.000 0.977 275 N CB 1.849 40.371 38.487 0.058 0.000 1.200 275 N HN 0.903 nan 8.380 nan 0.000 0.515 276 V N -2.513 117.443 119.914 0.071 0.000 3.001 276 V HA 0.670 4.792 4.120 0.003 0.000 0.314 276 V C -1.458 174.716 176.094 0.134 0.000 1.099 276 V CA -0.844 61.495 62.300 0.065 0.000 0.989 276 V CB 2.299 34.202 31.823 0.133 0.000 1.040 276 V HN 0.496 nan 8.190 nan 0.000 0.434 277 D N 2.409 122.861 120.400 0.087 0.000 2.896 277 D HA 0.450 5.092 4.640 0.003 0.000 0.241 277 D C -3.051 173.185 176.300 -0.106 0.000 1.188 277 D CA -0.987 53.037 54.000 0.040 0.000 0.879 277 D CB 2.727 43.519 40.800 -0.014 0.000 1.553 277 D HN 0.551 nan 8.370 nan 0.000 0.515 278 P HA 0.110 nan 4.420 nan 0.000 0.271 278 P C -0.579 176.537 177.300 -0.306 0.000 1.226 278 P CA -0.182 62.570 63.100 -0.580 0.000 0.765 278 P CB 0.957 32.306 31.700 -0.584 0.000 0.835 279 V N 6.082 125.825 119.914 -0.285 0.000 2.686 279 V HA 0.334 4.456 4.120 0.003 0.000 0.306 279 V C -2.330 173.698 176.094 -0.110 0.000 1.065 279 V CA -2.083 60.118 62.300 -0.166 0.000 0.894 279 V CB 2.569 34.302 31.823 -0.149 0.000 1.004 279 V HN 0.474 nan 8.190 nan 0.000 0.424 280 P HA 0.322 nan 4.420 nan 0.000 0.280 280 P C -0.956 176.322 177.300 -0.036 0.000 1.300 280 P CA -0.027 63.117 63.100 0.074 0.000 0.785 280 P CB 0.751 32.484 31.700 0.056 0.000 0.874 281 I N 3.742 124.363 120.570 0.085 0.000 2.339 281 I HA 0.339 4.511 4.170 0.003 0.000 0.290 281 I C 0.533 176.646 176.117 -0.007 0.000 0.994 281 I CA -0.136 61.108 61.300 -0.094 0.000 1.191 281 I CB 1.449 39.253 38.000 -0.327 0.000 1.343 281 I HN 0.279 nan 8.210 nan 0.000 0.458 282 D N 5.219 125.505 120.400 -0.189 0.000 2.392 282 D HA 0.650 5.292 4.640 0.003 0.000 0.246 282 D C -1.116 175.137 176.300 -0.079 0.000 1.013 282 D CA -0.358 53.584 54.000 -0.097 0.000 0.993 282 D CB 2.573 43.223 40.800 -0.251 0.000 1.219 282 D HN 0.123 nan 8.370 nan 0.000 0.538 283 V N 1.278 121.195 119.914 0.006 0.000 2.656 283 V HA 0.309 4.431 4.120 0.003 0.000 0.307 283 V C -0.183 175.907 176.094 -0.007 0.000 1.051 283 V CA -0.985 61.316 62.300 0.001 0.000 0.893 283 V CB 2.007 33.883 31.823 0.090 0.000 0.999 283 V HN 0.415 nan 8.190 nan 0.000 0.426 284 V N 5.413 125.309 119.914 -0.029 0.000 2.439 284 V HA 0.088 4.209 4.120 0.003 0.000 0.271 284 V C 1.039 177.121 176.094 -0.021 0.000 1.040 284 V CA 0.617 62.899 62.300 -0.030 0.000 1.002 284 V CB 1.217 33.015 31.823 -0.042 0.000 1.000 284 V HN 0.859 nan 8.190 nan 0.000 0.477 285 V N 0.532 120.435 119.914 -0.020 0.000 3.621 285 V HA 0.290 4.411 4.120 0.003 0.000 0.263 285 V C 0.648 176.718 176.094 -0.039 0.000 1.272 285 V CA 0.015 62.298 62.300 -0.028 0.000 1.080 285 V CB 0.078 31.891 31.823 -0.017 0.000 0.816 285 V HN 0.658 nan 8.190 nan 0.000 0.451 286 D N 2.224 122.605 120.400 -0.032 0.000 2.368 286 D HA 0.204 4.846 4.640 0.003 0.000 0.240 286 D C 0.276 176.555 176.300 -0.036 0.000 1.169 286 D CA 0.079 54.059 54.000 -0.033 0.000 0.906 286 D CB 0.640 41.423 40.800 -0.029 0.000 1.187 286 D HN 0.182 nan 8.370 nan 0.000 0.435 287 K N 2.552 122.930 120.400 -0.036 0.000 2.121 287 K HA 0.105 4.427 4.320 0.003 0.000 0.235 287 K C 0.150 176.737 176.600 -0.022 0.000 1.200 287 K CA 0.040 56.308 56.287 -0.032 0.000 1.115 287 K CB -0.096 32.383 32.500 -0.035 0.000 1.474 287 K HN 0.374 nan 8.250 nan 0.000 0.295 288 Q N 0.357 120.145 119.800 -0.020 0.000 2.418 288 Q HA 0.290 4.632 4.340 0.003 0.000 0.276 288 Q C -1.780 174.207 176.000 -0.021 0.000 1.081 288 Q CA -2.110 53.680 55.803 -0.021 0.000 0.864 288 Q CB 1.108 29.829 28.738 -0.027 0.000 1.384 288 Q HN -0.041 nan 8.270 nan 0.000 0.467 289 P HA -0.128 nan 4.420 nan 0.000 0.222 289 P C 0.204 177.466 177.300 -0.064 0.000 1.147 289 P CA 1.193 64.269 63.100 -0.039 0.000 0.790 289 P CB 0.146 31.826 31.700 -0.033 0.000 0.780 290 N N -0.788 117.878 118.700 -0.056 0.000 2.279 290 N HA -0.011 4.731 4.740 0.003 0.000 0.226 290 N C 0.062 175.539 175.510 -0.055 0.000 1.126 290 N CA -0.183 52.822 53.050 -0.075 0.000 0.846 290 N CB -0.731 37.714 38.487 -0.069 0.000 1.050 290 N HN 0.161 nan 8.380 nan 0.000 0.502 291 E N 0.414 120.603 120.200 -0.019 0.000 2.502 291 E HA 0.188 4.540 4.350 0.003 0.000 0.261 291 E C 0.808 177.443 176.600 0.059 0.000 0.974 291 E CA 1.161 57.572 56.400 0.017 0.000 0.936 291 E CB -0.073 29.657 29.700 0.051 0.000 0.926 291 E HN 0.468 nan 8.360 nan 0.000 0.459 292 G N 2.384 111.197 108.800 0.022 0.000 2.199 292 G HA2 -0.319 3.643 3.960 0.003 0.000 0.254 292 G HA3 -0.319 3.643 3.960 0.003 0.000 0.254 292 G C 0.277 175.164 174.900 -0.022 0.000 0.982 292 G CA 0.125 45.244 45.100 0.032 0.000 0.632 292 G HN 0.910 nan 8.290 nan 0.000 0.529 293 A N 0.721 123.506 122.820 -0.058 0.000 2.425 293 A HA 0.641 4.963 4.320 0.003 0.000 0.249 293 A C 0.909 178.431 177.584 -0.102 0.000 1.084 293 A CA 1.173 53.153 52.037 -0.094 0.000 0.781 293 A CB 0.208 19.148 19.000 -0.100 0.000 1.019 293 A HN 1.677 nan 8.150 nan 0.000 0.490 294 T N 0.253 114.720 114.554 -0.144 0.000 2.738 294 T HA 0.535 4.887 4.350 0.003 0.000 0.298 294 T C -0.080 174.498 174.700 -0.205 0.000 0.962 294 T CA -0.155 61.810 62.100 -0.224 0.000 0.972 294 T CB 0.095 68.756 68.868 -0.345 0.000 0.928 294 T HN 1.536 nan 8.240 nan 0.000 0.474 295 V N 1.218 121.016 119.914 -0.192 0.000 2.864 295 V HA 0.694 4.815 4.120 0.003 0.000 0.314 295 V C -0.144 175.834 176.094 -0.194 0.000 1.073 295 V CA -1.751 60.447 62.300 -0.170 0.000 0.956 295 V CB 1.523 33.264 31.823 -0.137 0.000 1.023 295 V HN 0.857 nan 8.190 nan 0.000 0.435 296 R N 1.528 121.926 120.500 -0.170 0.000 2.401 296 R HA 0.499 4.841 4.340 0.003 0.000 0.299 296 R C 0.132 176.312 176.300 -0.200 0.000 1.064 296 R CA 0.118 56.113 56.100 -0.175 0.000 1.000 296 R CB 1.014 31.234 30.300 -0.133 0.000 0.973 296 R HN 0.943 nan 8.270 nan 0.000 0.438 297 T N 0.065 114.452 114.554 -0.279 0.000 2.925 297 T HA 0.144 4.496 4.350 0.003 0.000 0.285 297 T C 0.232 174.792 174.700 -0.233 0.000 1.021 297 T CA -0.859 61.050 62.100 -0.318 0.000 1.042 297 T CB 1.167 69.681 68.868 -0.589 0.000 1.037 297 T HN 0.458 nan 8.240 nan 0.000 0.481 298 D N 1.915 122.216 120.400 -0.166 0.000 2.349 298 D HA 0.266 4.908 4.640 0.003 0.000 0.214 298 D C 0.886 177.147 176.300 -0.064 0.000 1.063 298 D CA 0.058 54.000 54.000 -0.096 0.000 0.847 298 D CB 0.076 40.834 40.800 -0.070 0.000 0.933 298 D HN 0.752 nan 8.370 nan 0.000 0.513 299 A N 1.481 124.248 122.820 -0.088 0.000 2.587 299 A HA -0.051 4.271 4.320 0.003 0.000 0.235 299 A C 0.694 178.321 177.584 0.072 0.000 1.044 299 A CA 0.231 52.272 52.037 0.006 0.000 0.754 299 A CB 0.292 19.326 19.000 0.056 0.000 0.968 299 A HN -0.080 nan 8.150 nan 0.000 0.509 300 E N 2.080 122.317 120.200 0.062 0.000 2.373 300 E HA 0.029 4.381 4.350 0.003 0.000 0.267 300 E C 0.295 176.945 176.600 0.084 0.000 1.032 300 E CA 0.045 56.480 56.400 0.058 0.000 0.889 300 E CB 0.211 29.932 29.700 0.035 0.000 0.984 300 E HN 0.677 nan 8.360 nan 0.000 0.425 301 N N 1.308 120.050 118.700 0.069 0.000 2.714 301 N HA -0.282 4.459 4.740 0.003 0.000 0.250 301 N C -0.712 174.839 175.510 0.067 0.000 1.117 301 N CA 0.712 53.795 53.050 0.054 0.000 0.719 301 N CB -1.626 36.880 38.487 0.031 0.000 1.081 301 N HN 0.491 nan 8.380 nan 0.000 0.557 302 Y N 2.325 122.623 120.300 -0.004 0.000 2.335 302 Y HA 0.267 4.818 4.550 0.003 0.000 0.331 302 Y C -1.549 174.351 175.900 0.001 0.000 1.094 302 Y CA -1.381 56.719 58.100 0.000 0.000 1.253 302 Y CB 0.685 39.141 38.460 -0.008 0.000 1.203 302 Y HN 0.051 nan 8.280 nan 0.000 0.508 303 P HA 0.073 nan 4.420 nan 0.000 0.269 303 P C -1.032 176.266 177.300 -0.003 0.000 1.215 303 P CA 0.101 63.108 63.100 -0.155 0.000 0.780 303 P CB 1.001 32.584 31.700 -0.196 0.000 0.898 304 L N 1.424 122.638 121.223 -0.015 0.000 2.357 304 L HA 0.427 4.769 4.340 0.003 0.000 0.273 304 L C 0.875 177.675 176.870 -0.116 0.000 1.080 304 L CA -0.170 54.606 54.840 -0.106 0.000 0.803 304 L CB 0.827 42.724 42.059 -0.270 0.000 1.174 304 L HN 0.318 nan 8.230 nan 0.000 0.443 305 T N 1.598 116.051 114.554 -0.168 0.000 2.824 305 T HA 0.486 4.838 4.350 0.003 0.000 0.282 305 T C -0.641 173.906 174.700 -0.256 0.000 0.993 305 T CA -0.331 61.752 62.100 -0.029 0.000 0.967 305 T CB 0.759 69.733 68.868 0.177 0.000 0.960 305 T HN 0.092 nan 8.240 nan 0.000 0.441 306 F N 2.709 122.679 119.950 0.033 0.000 2.368 306 F HA 0.365 4.894 4.527 0.003 0.000 0.362 306 F C 0.450 176.192 175.800 -0.097 0.000 1.137 306 F CA -0.792 57.193 58.000 -0.025 0.000 1.161 306 F CB 0.382 39.372 39.000 -0.016 0.000 1.265 306 F HN 0.168 nan 8.300 nan 0.000 0.530 307 V N 3.918 123.799 119.914 -0.054 0.000 2.488 307 V HA 0.470 4.591 4.120 0.003 0.000 0.277 307 V C 0.597 176.556 176.094 -0.224 0.000 1.046 307 V CA -0.998 61.216 62.300 -0.144 0.000 0.986 307 V CB 0.824 32.564 31.823 -0.139 0.000 0.989 307 V HN 0.822 nan 8.190 nan 0.000 0.475 308 A N 5.841 128.387 122.820 -0.457 0.000 2.440 308 A HA 0.652 4.974 4.320 0.003 0.000 0.251 308 A C 0.446 177.845 177.584 -0.310 0.000 1.089 308 A CA -0.276 51.411 52.037 -0.583 0.000 0.779 308 A CB 0.252 18.394 19.000 -1.430 0.000 1.022 308 A HN 1.116 nan 8.150 nan 0.000 0.492 309 R N 1.084 121.480 120.500 -0.174 0.000 2.740 309 R HA 0.581 4.923 4.340 0.003 0.000 0.273 309 R C -0.307 175.979 176.300 -0.024 0.000 0.998 309 R CA -0.302 55.748 56.100 -0.084 0.000 0.900 309 R CB -0.733 29.533 30.300 -0.057 0.000 1.223 309 R HN 1.162 nan 8.270 nan 0.000 0.466 310 N N 0.922 119.621 118.700 -0.002 0.000 2.688 310 N HA -0.139 4.602 4.740 0.003 0.000 0.258 310 N C -2.194 173.355 175.510 0.064 0.000 1.016 310 N CA 0.603 53.670 53.050 0.029 0.000 0.747 310 N CB -0.812 37.690 38.487 0.024 0.000 0.895 310 N HN 0.761 nan 8.380 nan 0.000 0.543 311 P HA 0.002 nan 4.420 nan 0.000 0.269 311 P C -0.301 177.096 177.300 0.162 0.000 1.209 311 P CA 0.414 63.611 63.100 0.162 0.000 0.776 311 P CB 0.707 32.522 31.700 0.192 0.000 0.876 312 E N 1.726 122.052 120.200 0.211 0.000 1.858 312 E HA 0.174 4.525 4.350 0.003 0.000 0.267 312 E C 1.312 178.090 176.600 0.297 0.000 1.215 312 E CA -0.181 56.353 56.400 0.224 0.000 0.952 312 E CB 0.364 30.196 29.700 0.220 0.000 1.058 312 E HN 0.415 nan 8.360 nan 0.000 0.407 313 A N 3.934 126.884 122.820 0.217 0.000 1.865 313 A HA -0.250 4.072 4.320 0.003 0.000 0.217 313 A C 1.822 179.541 177.584 0.225 0.000 1.191 313 A CA 1.407 53.578 52.037 0.223 0.000 0.623 313 A CB -0.155 18.925 19.000 0.134 0.000 0.826 313 A HN 0.367 nan 8.150 nan 0.000 0.444 314 E N -0.809 119.491 120.200 0.167 0.000 2.058 314 E HA -0.181 4.171 4.350 0.003 0.000 0.194 314 E C 1.654 178.339 176.600 0.142 0.000 0.997 314 E CA 1.383 57.856 56.400 0.121 0.000 0.801 314 E CB -0.614 29.155 29.700 0.115 0.000 0.746 314 E HN 0.631 nan 8.360 nan 0.000 0.450 315 F N 0.417 120.416 119.950 0.082 0.000 2.091 315 F HA -0.234 4.294 4.527 0.003 0.000 0.299 315 F C 2.086 177.943 175.800 0.095 0.000 1.103 315 F CA 1.478 59.526 58.000 0.080 0.000 1.228 315 F CB -0.486 38.572 39.000 0.098 0.000 0.984 315 F HN 0.112 nan 8.300 nan 0.000 0.477 316 F N 0.711 120.674 119.950 0.022 0.000 2.075 316 F HA -0.195 4.334 4.527 0.003 0.000 0.297 316 F C 1.955 177.703 175.800 -0.086 0.000 1.113 316 F CA 1.922 59.890 58.000 -0.053 0.000 1.218 316 F CB -0.935 38.109 39.000 0.074 0.000 0.984 316 F HN -0.014 nan 8.300 nan 0.000 0.472 317 L N 0.212 121.192 121.223 -0.405 0.000 2.042 317 L HA -0.247 4.095 4.340 0.003 0.000 0.210 317 L C 2.197 178.905 176.870 -0.270 0.000 1.076 317 L CA 1.636 56.165 54.840 -0.519 0.000 0.749 317 L CB -0.891 40.914 42.059 -0.423 0.000 0.893 317 L HN 0.153 nan 8.230 nan 0.000 0.432 318 D N -0.590 119.680 120.400 -0.217 0.000 2.183 318 D HA -0.191 4.451 4.640 0.003 0.000 0.203 318 D C 2.143 178.274 176.300 -0.281 0.000 0.969 318 D CA 1.032 54.921 54.000 -0.185 0.000 0.842 318 D CB -0.058 40.656 40.800 -0.143 0.000 0.957 318 D HN 0.318 nan 8.370 nan 0.000 0.484 319 M N 0.250 119.592 119.600 -0.430 0.000 2.117 319 M HA -0.162 4.320 4.480 0.003 0.000 0.262 319 M C 2.029 178.144 176.300 -0.308 0.000 1.065 319 M CA 1.081 56.128 55.300 -0.422 0.000 1.114 319 M CB 0.024 32.313 32.600 -0.519 0.000 1.361 319 M HN 0.016 nan 8.290 nan 0.000 0.408 320 L N 0.881 121.881 121.223 -0.372 0.000 1.994 320 L HA -0.176 4.166 4.340 0.003 0.000 0.208 320 L C 2.158 178.979 176.870 -0.083 0.000 1.071 320 L CA 1.645 56.340 54.840 -0.242 0.000 0.745 320 L CB -1.107 40.762 42.059 -0.315 0.000 0.892 320 L HN 0.365 nan 8.230 nan 0.000 0.431 321 L N -0.026 121.141 121.223 -0.095 0.000 2.042 321 L HA -0.229 4.113 4.340 0.003 0.000 0.210 321 L C 2.817 179.562 176.870 -0.208 0.000 1.076 321 L CA 2.138 56.844 54.840 -0.222 0.000 0.749 321 L CB -0.785 41.075 42.059 -0.333 0.000 0.893 321 L HN 0.431 nan 8.230 nan 0.000 0.432 322 R N -1.433 118.944 120.500 -0.206 0.000 2.075 322 R HA -0.111 4.231 4.340 0.003 0.000 0.232 322 R C 2.182 178.354 176.300 -0.212 0.000 1.126 322 R CA 1.563 57.534 56.100 -0.216 0.000 0.963 322 R CB -0.238 29.948 30.300 -0.189 0.000 0.858 322 R HN 0.353 nan 8.270 nan 0.000 0.435 323 S N 0.612 116.209 115.700 -0.172 0.000 2.399 323 S HA -0.091 4.381 4.470 0.003 0.000 0.231 323 S C 1.813 176.326 174.600 -0.145 0.000 1.022 323 S CA 1.113 59.227 58.200 -0.143 0.000 0.983 323 S CB -0.098 63.029 63.200 -0.121 0.000 0.803 323 S HN 0.563 nan 8.310 nan 0.000 0.480 324 A N 1.091 123.834 122.820 -0.127 0.000 2.239 324 A HA 0.047 4.369 4.320 0.003 0.000 0.209 324 A C 1.775 179.223 177.584 -0.226 0.000 1.171 324 A CA 0.548 52.529 52.037 -0.095 0.000 0.768 324 A CB -0.218 18.843 19.000 0.101 0.000 0.790 324 A HN 0.377 nan 8.150 nan 0.000 0.478 325 R N -0.899 119.339 120.500 -0.437 0.000 2.427 325 R HA 0.289 4.631 4.340 0.003 0.000 0.262 325 R C 1.835 177.814 176.300 -0.534 0.000 0.943 325 R CA 0.493 55.981 56.100 -1.020 0.000 1.081 325 R CB 0.030 29.578 30.300 -1.253 0.000 1.166 325 R HN 0.432 nan 8.270 nan 0.000 0.534 326 A N 1.131 123.818 122.820 -0.222 0.000 1.940 326 A HA -0.137 4.185 4.320 0.003 0.000 0.219 326 A C 1.274 178.876 177.584 0.030 0.000 1.176 326 A CA 1.418 53.406 52.037 -0.082 0.000 0.631 326 A CB -0.312 18.653 19.000 -0.057 0.000 0.814 326 A HN 0.585 nan 8.150 nan 0.000 0.446 327 C N 0.000 119.359 119.300 0.098 0.000 2.653 327 C HA 0.000 4.462 4.460 0.003 0.000 0.325 327 C CA 0.000 59.132 59.018 0.189 0.000 1.963 327 C CB 0.000 27.786 27.740 0.076 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568