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 3gru_1_A DATA FIRST_RESID 10 DATA SEQUENCE QCFLIDKNFV NKAVESANLT KDDVVLEIGL GKGILTEELA KNAKKVYVIE DATA SEQUENCE IDKSLEPYAN KLKELYNNIE IIWGDALKVD LNKLDFNKVV ANLPYQISSP DATA SEQUENCE ITFKLIKRGF DLAVLMYQYE FAKRMVAAAG TKDYGRLSVA VQSRADVEIV DATA SEQUENCE AKVPPSAFYP KPKVYSAIVK IKPNKGKYHI ENENFFDDFL RAIFQHRNKS DATA SEQUENCE VRKALIDSSK ELNYNKDEMK KILEDFLNTN SEIKNLINEK VFKLSVKDIV DATA SEQUENCE NLSNEFYRFL QNR 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.655 176.000 -0.575 0.000 1.003 10 Q CA 0.000 55.535 55.803 -0.446 0.000 1.022 10 Q CB 0.000 28.393 28.738 -0.574 0.000 1.108 11 C N 3.791 122.830 119.300 -0.435 0.000 2.168 11 C HA 0.737 5.194 4.460 -0.006 0.000 0.333 11 C C 0.187 175.100 174.990 -0.128 0.000 1.106 11 C CA -0.751 58.093 59.018 -0.290 0.000 1.574 11 C CB -2.264 25.281 27.740 -0.325 0.000 2.055 11 C HN 0.696 nan 8.230 nan 0.000 0.473 12 F N 2.842 122.867 119.950 0.126 0.000 2.484 12 F HA 0.263 4.788 4.527 -0.004 0.000 0.360 12 F C 0.555 176.510 175.800 0.259 0.000 1.101 12 F CA -0.602 57.486 58.000 0.147 0.000 1.251 12 F CB 0.308 39.359 39.000 0.085 0.000 1.132 12 F HN 0.328 nan 8.300 nan 0.000 0.570 13 L N 5.977 127.427 121.223 0.378 0.000 2.418 13 L HA 0.176 4.513 4.340 -0.006 0.000 0.274 13 L C 0.534 177.420 176.870 0.026 0.000 1.135 13 L CA 0.411 55.285 54.840 0.057 0.000 0.870 13 L CB -0.108 41.952 42.059 0.002 0.000 1.154 13 L HN 0.683 nan 8.230 nan 0.000 0.462 14 I N -0.257 120.286 120.570 -0.046 0.000 4.312 14 I HA 0.343 4.509 4.170 -0.006 0.000 0.324 14 I C 0.212 176.310 176.117 -0.033 0.000 1.298 14 I CA -0.192 61.102 61.300 -0.010 0.000 1.231 14 I CB 0.241 38.268 38.000 0.045 0.000 1.152 14 I HN 0.428 nan 8.210 nan 0.000 0.421 15 D N 3.186 123.555 120.400 -0.052 0.000 2.352 15 D HA 0.232 4.868 4.640 -0.006 0.000 0.245 15 D C 1.343 177.656 176.300 0.022 0.000 1.224 15 D CA 0.397 54.407 54.000 0.016 0.000 0.879 15 D CB 1.926 42.799 40.800 0.121 0.000 1.057 15 D HN 0.292 nan 8.370 nan 0.000 0.491 16 K N 3.956 124.347 120.400 -0.015 0.000 2.209 16 K HA -0.172 4.144 4.320 -0.006 0.000 0.204 16 K C 1.506 178.071 176.600 -0.060 0.000 1.048 16 K CA 1.089 57.357 56.287 -0.031 0.000 0.940 16 K CB -0.700 31.779 32.500 -0.036 0.000 0.729 16 K HN 0.524 nan 8.250 nan 0.000 0.451 17 N N -0.490 118.144 118.700 -0.111 0.000 2.166 17 N HA -0.073 4.663 4.740 -0.006 0.000 0.186 17 N C 1.533 176.837 175.510 -0.344 0.000 1.019 17 N CA 1.565 54.464 53.050 -0.252 0.000 0.856 17 N CB -0.237 38.033 38.487 -0.363 0.000 0.993 17 N HN 0.509 nan 8.380 nan 0.000 0.426 18 F N 0.835 120.742 119.950 -0.071 0.000 2.293 18 F HA 0.015 4.539 4.527 -0.005 0.000 0.297 18 F C 2.393 178.157 175.800 -0.061 0.000 1.089 18 F CA 0.179 58.137 58.000 -0.069 0.000 1.377 18 F CB -0.664 38.266 39.000 -0.117 0.000 1.051 18 F HN -0.225 nan 8.300 nan 0.000 0.511 19 V N 0.604 120.563 119.914 0.076 0.000 2.255 19 V HA -0.343 3.773 4.120 -0.006 0.000 0.247 19 V C 2.172 178.264 176.094 -0.004 0.000 1.051 19 V CA 2.131 64.442 62.300 0.019 0.000 1.018 19 V CB -0.684 31.133 31.823 -0.011 0.000 0.641 19 V HN 0.322 nan 8.190 nan 0.000 0.445 20 N N 0.239 118.920 118.700 -0.032 0.000 2.104 20 N HA -0.173 4.564 4.740 -0.006 0.000 0.190 20 N C 1.803 177.294 175.510 -0.032 0.000 1.024 20 N CA 1.451 54.476 53.050 -0.043 0.000 0.853 20 N CB -0.367 38.080 38.487 -0.066 0.000 1.008 20 N HN 0.528 nan 8.380 nan 0.000 0.424 21 K N 0.694 121.072 120.400 -0.037 0.000 2.057 21 K HA -0.015 4.301 4.320 -0.006 0.000 0.207 21 K C 2.101 178.721 176.600 0.033 0.000 1.049 21 K CA 1.285 57.569 56.287 -0.005 0.000 0.931 21 K CB -0.158 32.347 32.500 0.009 0.000 0.714 21 K HN 0.148 nan 8.250 nan 0.000 0.440 22 A N 1.016 123.865 122.820 0.049 0.000 1.858 22 A HA -0.132 4.184 4.320 -0.006 0.000 0.216 22 A C 2.397 179.989 177.584 0.013 0.000 1.190 22 A CA 1.524 53.585 52.037 0.040 0.000 0.617 22 A CB -0.762 18.259 19.000 0.035 0.000 0.827 22 A HN 0.072 nan 8.150 nan 0.000 0.443 23 V N 0.418 120.332 119.914 -0.001 0.000 2.343 23 V HA -0.230 3.887 4.120 -0.006 0.000 0.247 23 V C 2.596 178.687 176.094 -0.004 0.000 1.051 23 V CA 2.175 64.468 62.300 -0.012 0.000 1.036 23 V CB -0.766 31.042 31.823 -0.025 0.000 0.654 23 V HN 0.520 nan 8.190 nan 0.000 0.451 24 E N 0.168 120.367 120.200 -0.002 0.000 2.077 24 E HA -0.160 4.187 4.350 -0.006 0.000 0.193 24 E C 2.478 179.085 176.600 0.013 0.000 0.989 24 E CA 1.571 57.972 56.400 0.002 0.000 0.800 24 E CB -0.471 29.228 29.700 -0.003 0.000 0.746 24 E HN 0.544 nan 8.360 nan 0.000 0.452 25 S N 0.818 116.530 115.700 0.021 0.000 2.399 25 S HA -0.115 4.351 4.470 -0.006 0.000 0.231 25 S C 1.965 176.585 174.600 0.033 0.000 1.022 25 S CA 0.943 59.162 58.200 0.032 0.000 0.983 25 S CB -0.113 63.114 63.200 0.044 0.000 0.803 25 S HN 0.392 nan 8.310 nan 0.000 0.480 26 A N 1.444 124.278 122.820 0.024 0.000 2.121 26 A HA 0.022 4.339 4.320 -0.006 0.000 0.218 26 A C 0.982 178.583 177.584 0.028 0.000 1.154 26 A CA 0.739 52.791 52.037 0.024 0.000 0.679 26 A CB -0.563 18.441 19.000 0.007 0.000 0.795 26 A HN 0.493 nan 8.150 nan 0.000 0.458 27 N N -0.954 117.759 118.700 0.022 0.000 2.714 27 N HA -0.136 4.600 4.740 -0.006 0.000 0.253 27 N C -0.602 174.920 175.510 0.021 0.000 1.024 27 N CA 0.557 53.620 53.050 0.022 0.000 0.726 27 N CB -1.937 36.567 38.487 0.029 0.000 0.908 27 N HN 0.500 nan 8.380 nan 0.000 0.542 28 L N 0.043 121.274 121.223 0.013 0.000 2.397 28 L HA 0.389 4.726 4.340 -0.006 0.000 0.271 28 L C 1.422 178.298 176.870 0.010 0.000 1.148 28 L CA 0.188 55.035 54.840 0.011 0.000 0.825 28 L CB 1.012 43.070 42.059 -0.001 0.000 1.117 28 L HN 0.486 nan 8.230 nan 0.000 0.456 29 T N -1.838 112.724 114.554 0.013 0.000 2.864 29 T HA 0.339 4.686 4.350 -0.006 0.000 0.289 29 T C 0.461 175.167 174.700 0.010 0.000 1.082 29 T CA -0.988 61.119 62.100 0.011 0.000 1.009 29 T CB 1.742 70.619 68.868 0.014 0.000 1.234 29 T HN 0.354 nan 8.240 nan 0.000 0.526 30 K N 0.391 120.796 120.400 0.009 0.000 2.551 30 K HA 0.064 4.381 4.320 -0.006 0.000 0.192 30 K C 0.164 176.770 176.600 0.010 0.000 1.027 30 K CA 0.388 56.680 56.287 0.007 0.000 1.059 30 K CB -0.154 32.351 32.500 0.007 0.000 0.831 30 K HN 0.529 nan 8.250 nan 0.000 0.508 31 D N 0.436 120.845 120.400 0.015 0.000 2.379 31 D HA 0.009 4.646 4.640 -0.006 0.000 0.208 31 D C -0.134 176.184 176.300 0.029 0.000 1.065 31 D CA 0.245 54.257 54.000 0.020 0.000 0.848 31 D CB 0.464 41.276 40.800 0.019 0.000 0.949 31 D HN 0.057 nan 8.370 nan 0.000 0.509 32 D N 0.331 120.750 120.400 0.032 0.000 2.264 32 D HA 0.222 4.858 4.640 -0.006 0.000 0.249 32 D C -0.003 176.329 176.300 0.053 0.000 1.070 32 D CA -0.206 53.823 54.000 0.049 0.000 0.912 32 D CB 2.465 43.293 40.800 0.047 0.000 1.193 32 D HN -0.248 nan 8.370 nan 0.000 0.427 33 V N 2.136 122.107 119.914 0.095 0.000 2.444 33 V HA 0.301 4.417 4.120 -0.006 0.000 0.294 33 V C -0.006 176.202 176.094 0.190 0.000 1.022 33 V CA -0.773 61.598 62.300 0.119 0.000 0.850 33 V CB 1.970 33.894 31.823 0.167 0.000 0.992 33 V HN 0.243 nan 8.190 nan 0.000 0.426 34 V N 5.822 125.805 119.914 0.115 0.000 2.459 34 V HA 0.480 4.597 4.120 -0.006 0.000 0.295 34 V C -0.332 175.786 176.094 0.041 0.000 1.029 34 V CA -0.704 61.639 62.300 0.072 0.000 0.874 34 V CB 1.811 33.628 31.823 -0.011 0.000 0.985 34 V HN 0.672 nan 8.190 nan 0.000 0.438 35 L N 4.396 125.537 121.223 -0.136 0.000 2.289 35 L HA 0.576 4.913 4.340 -0.006 0.000 0.285 35 L C -0.118 176.592 176.870 -0.267 0.000 1.049 35 L CA 0.372 55.017 54.840 -0.326 0.000 0.804 35 L CB 1.145 42.608 42.059 -0.994 0.000 1.195 35 L HN 0.842 nan 8.230 nan 0.000 0.428 36 E N 4.730 124.815 120.200 -0.191 0.000 2.212 36 E HA 0.489 4.836 4.350 -0.006 0.000 0.268 36 E C -1.383 175.110 176.600 -0.178 0.000 0.902 36 E CA -0.706 55.589 56.400 -0.175 0.000 0.779 36 E CB 1.421 31.043 29.700 -0.130 0.000 1.172 36 E HN 0.684 nan 8.360 nan 0.000 0.409 37 I N 3.410 123.874 120.570 -0.177 0.000 2.362 37 I HA 0.473 4.639 4.170 -0.006 0.000 0.289 37 I C 0.048 176.095 176.117 -0.116 0.000 0.994 37 I CA -0.152 61.056 61.300 -0.153 0.000 1.158 37 I CB 1.720 39.618 38.000 -0.169 0.000 1.315 37 I HN 0.777 nan 8.210 nan 0.000 0.451 38 G N 4.805 113.553 108.800 -0.086 0.000 3.322 38 G HA2 -0.167 3.790 3.960 -0.006 0.000 0.686 38 G HA3 -0.167 3.790 3.960 -0.006 0.000 0.686 38 G C -0.255 174.629 174.900 -0.027 0.000 1.015 38 G CA -0.528 44.546 45.100 -0.044 0.000 0.826 38 G HN 0.614 nan 8.290 nan 0.000 0.538 39 L N 3.470 124.701 121.223 0.014 0.000 2.162 39 L HA 0.497 4.834 4.340 -0.006 0.000 0.205 39 L C 2.375 179.281 176.870 0.059 0.000 1.086 39 L CA 3.001 57.855 54.840 0.022 0.000 0.778 39 L CB -0.820 41.275 42.059 0.059 0.000 0.928 39 L HN 2.580 nan 8.230 nan 0.000 0.446 40 G N 0.121 109.009 108.800 0.147 0.000 2.634 40 G HA2 -0.410 3.546 3.960 -0.006 0.000 0.309 40 G HA3 -0.410 3.546 3.960 -0.006 0.000 0.309 40 G C 0.870 175.746 174.900 -0.041 0.000 1.265 40 G CA 0.558 45.819 45.100 0.269 0.000 0.998 40 G HN 0.282 nan 8.290 nan 0.000 0.551 41 K N 2.206 122.420 120.400 -0.311 0.000 2.444 41 K HA 0.269 4.586 4.320 -0.006 0.000 0.193 41 K C 1.885 178.223 176.600 -0.437 0.000 1.024 41 K CA 1.247 57.026 56.287 -0.847 0.000 1.077 41 K CB -0.108 31.944 32.500 -0.748 0.000 0.833 41 K HN 2.030 nan 8.250 nan 0.000 0.517 42 G N 2.488 111.179 108.800 -0.182 0.000 2.153 42 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.252 42 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.252 42 G C 0.861 175.714 174.900 -0.078 0.000 0.994 42 G CA 0.668 45.720 45.100 -0.081 0.000 0.698 42 G HN 0.485 nan 8.290 nan 0.000 0.521 43 I N -2.897 117.619 120.570 -0.091 0.000 2.500 43 I HA 0.247 4.413 4.170 -0.006 0.000 0.252 43 I C 2.297 178.375 176.117 -0.064 0.000 1.142 43 I CA 1.216 62.475 61.300 -0.069 0.000 1.451 43 I CB -0.296 37.664 38.000 -0.067 0.000 1.093 43 I HN 0.172 nan 8.210 nan 0.000 0.430 44 L N 1.629 122.816 121.223 -0.060 0.000 2.044 44 L HA -0.058 4.279 4.340 -0.006 0.000 0.205 44 L C 2.435 179.251 176.870 -0.091 0.000 1.075 44 L CA 2.293 57.096 54.840 -0.063 0.000 0.747 44 L CB -1.142 40.887 42.059 -0.049 0.000 0.903 44 L HN 0.269 nan 8.230 nan 0.000 0.435 45 T N -0.555 113.941 114.554 -0.095 0.000 2.665 45 T HA -0.291 4.056 4.350 -0.006 0.000 0.268 45 T C 1.712 176.294 174.700 -0.196 0.000 1.035 45 T CA 1.829 63.854 62.100 -0.125 0.000 1.151 45 T CB -0.310 68.499 68.868 -0.098 0.000 0.862 45 T HN 0.524 nan 8.240 nan 0.000 0.438 46 E N 0.670 120.755 120.200 -0.193 0.000 2.058 46 E HA -0.205 4.142 4.350 -0.006 0.000 0.194 46 E C 2.223 178.623 176.600 -0.334 0.000 0.997 46 E CA 1.129 57.335 56.400 -0.323 0.000 0.801 46 E CB 0.040 29.666 29.700 -0.124 0.000 0.746 46 E HN 0.340 nan 8.360 nan 0.000 0.450 47 E N 0.425 120.517 120.200 -0.180 0.000 2.150 47 E HA -0.152 4.195 4.350 -0.006 0.000 0.193 47 E C 2.293 178.808 176.600 -0.142 0.000 0.985 47 E CA 0.668 56.989 56.400 -0.132 0.000 0.814 47 E CB -0.163 29.489 29.700 -0.080 0.000 0.752 47 E HN 0.423 nan 8.360 nan 0.000 0.466 48 L N 0.381 121.512 121.223 -0.152 0.000 2.027 48 L HA -0.128 4.209 4.340 -0.006 0.000 0.206 48 L C 2.549 179.319 176.870 -0.166 0.000 1.074 48 L CA 1.199 55.959 54.840 -0.132 0.000 0.745 48 L CB -0.596 41.391 42.059 -0.120 0.000 0.898 48 L HN 0.055 nan 8.230 nan 0.000 0.433 49 A N 0.134 122.792 122.820 -0.270 0.000 1.933 49 A HA -0.208 4.108 4.320 -0.006 0.000 0.218 49 A C 2.305 179.739 177.584 -0.250 0.000 1.175 49 A CA 1.579 53.425 52.037 -0.318 0.000 0.628 49 A CB -0.348 18.308 19.000 -0.574 0.000 0.814 49 A HN 0.316 nan 8.150 nan 0.000 0.444 50 K N -0.510 119.725 120.400 -0.275 0.000 2.147 50 K HA -0.082 4.235 4.320 -0.006 0.000 0.205 50 K C 1.131 177.711 176.600 -0.034 0.000 1.049 50 K CA 1.376 57.614 56.287 -0.081 0.000 0.936 50 K CB -0.076 32.395 32.500 -0.050 0.000 0.722 50 K HN 0.457 nan 8.250 nan 0.000 0.446 51 N N -0.666 117.999 118.700 -0.058 0.000 2.332 51 N HA 0.078 4.814 4.740 -0.006 0.000 0.190 51 N C -0.040 175.455 175.510 -0.025 0.000 1.117 51 N CA 0.147 53.178 53.050 -0.031 0.000 0.883 51 N CB 0.879 39.347 38.487 -0.032 0.000 1.089 51 N HN 0.022 nan 8.380 nan 0.000 0.480 52 A N 0.798 123.595 122.820 -0.038 0.000 2.288 52 A HA 0.348 4.665 4.320 -0.006 0.000 0.328 52 A C 1.256 178.825 177.584 -0.025 0.000 1.123 52 A CA -0.469 51.553 52.037 -0.025 0.000 0.861 52 A CB 1.744 20.725 19.000 -0.031 0.000 1.272 52 A HN -0.029 nan 8.150 nan 0.000 0.490 53 K N -0.342 120.050 120.400 -0.014 0.000 2.032 53 K HA -0.114 4.203 4.320 -0.006 0.000 0.209 53 K C 0.508 177.083 176.600 -0.042 0.000 1.048 53 K CA 1.966 58.244 56.287 -0.016 0.000 0.927 53 K CB -0.063 32.434 32.500 -0.004 0.000 0.712 53 K HN 0.603 nan 8.250 nan 0.000 0.441 54 K N -0.745 119.615 120.400 -0.067 0.000 2.568 54 K HA 0.261 4.578 4.320 -0.006 0.000 0.273 54 K C -1.994 174.510 176.600 -0.160 0.000 0.951 54 K CA -0.803 55.403 56.287 -0.135 0.000 0.854 54 K CB 2.283 34.670 32.500 -0.188 0.000 1.424 54 K HN -0.128 nan 8.250 nan 0.000 0.427 55 V N 3.142 122.927 119.914 -0.215 0.000 2.531 55 V HA 0.431 4.548 4.120 -0.006 0.000 0.301 55 V C -1.405 174.542 176.094 -0.244 0.000 1.034 55 V CA -0.797 61.398 62.300 -0.177 0.000 0.865 55 V CB 1.305 33.044 31.823 -0.141 0.000 0.995 55 V HN 0.630 nan 8.190 nan 0.000 0.424 56 Y N 2.896 123.145 120.300 -0.084 0.000 2.342 56 Y HA 0.656 5.203 4.550 -0.005 0.000 0.334 56 Y C 0.129 175.931 175.900 -0.163 0.000 1.067 56 Y CA -0.731 57.303 58.100 -0.109 0.000 1.128 56 Y CB 1.972 40.376 38.460 -0.093 0.000 1.200 56 Y HN 0.372 nan 8.280 nan 0.000 0.464 57 V N 5.562 125.458 119.914 -0.031 0.000 2.444 57 V HA 0.375 4.492 4.120 -0.006 0.000 0.294 57 V C -0.263 175.726 176.094 -0.175 0.000 1.022 57 V CA -0.940 61.285 62.300 -0.126 0.000 0.850 57 V CB 1.347 33.068 31.823 -0.169 0.000 0.992 57 V HN 0.586 nan 8.190 nan 0.000 0.426 58 I N 4.282 124.759 120.570 -0.155 0.000 2.315 58 I HA 0.543 4.710 4.170 -0.006 0.000 0.291 58 I C -0.163 175.881 176.117 -0.120 0.000 1.006 58 I CA -0.112 61.102 61.300 -0.145 0.000 1.265 58 I CB 1.356 39.286 38.000 -0.116 0.000 1.387 58 I HN 0.617 nan 8.210 nan 0.000 0.475 59 E N 6.134 126.267 120.200 -0.112 0.000 2.263 59 E HA 0.311 4.657 4.350 -0.006 0.000 0.268 59 E C -0.296 176.420 176.600 0.194 0.000 0.884 59 E CA -0.450 55.956 56.400 0.010 0.000 0.766 59 E CB 1.803 31.481 29.700 -0.036 0.000 1.196 59 E HN 0.603 nan 8.360 nan 0.000 0.416 60 I N 2.177 122.846 120.570 0.165 0.000 2.716 60 I HA 0.072 4.238 4.170 -0.006 0.000 0.259 60 I C 0.053 176.290 176.117 0.200 0.000 1.172 60 I CA 0.543 61.943 61.300 0.166 0.000 1.478 60 I CB 0.530 38.578 38.000 0.081 0.000 1.104 60 I HN 0.435 nan 8.210 nan 0.000 0.439 61 D N 1.020 121.560 120.400 0.233 0.000 2.443 61 D HA 0.099 4.736 4.640 -0.006 0.000 0.221 61 D C 0.695 177.096 176.300 0.169 0.000 1.097 61 D CA -0.073 54.026 54.000 0.165 0.000 0.865 61 D CB 1.033 41.918 40.800 0.143 0.000 1.034 61 D HN 0.045 nan 8.370 nan 0.000 0.511 62 K N 0.927 121.291 120.400 -0.060 0.000 2.439 62 K HA -0.068 4.248 4.320 -0.006 0.000 0.197 62 K C 1.677 178.100 176.600 -0.295 0.000 1.041 62 K CA 0.559 56.565 56.287 -0.467 0.000 0.970 62 K CB 0.192 32.351 32.500 -0.569 0.000 0.773 62 K HN 0.365 nan 8.250 nan 0.000 0.479 63 S N 0.400 116.049 115.700 -0.086 0.000 2.555 63 S HA -0.022 4.444 4.470 -0.006 0.000 0.230 63 S C 1.502 176.115 174.600 0.023 0.000 0.978 63 S CA 0.534 58.710 58.200 -0.039 0.000 0.934 63 S CB -0.205 63.000 63.200 0.008 0.000 0.766 63 S HN 0.239 nan 8.310 nan 0.000 0.533 64 L N 0.846 122.148 121.223 0.132 0.000 2.611 64 L HA 0.279 4.615 4.340 -0.006 0.000 0.229 64 L C 2.421 179.467 176.870 0.293 0.000 1.137 64 L CA 0.236 55.254 54.840 0.296 0.000 0.901 64 L CB -0.330 42.015 42.059 0.477 0.000 1.098 64 L HN 0.392 nan 8.230 nan 0.000 0.456 65 E N 1.372 121.647 120.200 0.124 0.000 2.118 65 E HA -0.208 4.139 4.350 -0.006 0.000 0.195 65 E C -0.663 176.001 176.600 0.108 0.000 0.992 65 E CA 1.192 57.693 56.400 0.168 0.000 0.804 65 E CB -0.316 29.307 29.700 -0.128 0.000 0.741 65 E HN 0.335 nan 8.360 nan 0.000 0.458 66 P HA -0.162 nan 4.420 nan 0.000 0.218 66 P C 0.447 177.694 177.300 -0.087 0.000 1.148 66 P CA 1.182 64.204 63.100 -0.130 0.000 0.822 66 P CB -0.111 31.419 31.700 -0.285 0.000 0.784 67 Y N -0.086 120.266 120.300 0.087 0.000 2.200 67 Y HA -0.082 4.463 4.550 -0.007 0.000 0.290 67 Y C 2.604 178.560 175.900 0.094 0.000 1.137 67 Y CA 0.844 58.987 58.100 0.072 0.000 1.163 67 Y CB -1.701 36.795 38.460 0.060 0.000 0.988 67 Y HN -0.088 nan 8.280 nan 0.000 0.518 68 A N 0.562 123.558 122.820 0.292 0.000 1.877 68 A HA -0.207 4.109 4.320 -0.006 0.000 0.216 68 A C 2.140 179.826 177.584 0.171 0.000 1.186 68 A CA 1.914 54.085 52.037 0.223 0.000 0.620 68 A CB -0.742 18.452 19.000 0.324 0.000 0.822 68 A HN 0.427 nan 8.150 nan 0.000 0.443 69 N N 0.137 118.931 118.700 0.157 0.000 2.166 69 N HA -0.163 4.573 4.740 -0.006 0.000 0.186 69 N C 1.937 177.498 175.510 0.084 0.000 1.019 69 N CA 2.169 55.282 53.050 0.105 0.000 0.856 69 N CB -0.535 37.994 38.487 0.071 0.000 0.993 69 N HN 0.653 nan 8.380 nan 0.000 0.426 70 K N 1.593 122.049 120.400 0.092 0.000 2.026 70 K HA -0.027 4.290 4.320 -0.006 0.000 0.208 70 K C 2.368 179.031 176.600 0.105 0.000 1.048 70 K CA 1.146 57.486 56.287 0.087 0.000 0.929 70 K CB -1.223 31.343 32.500 0.109 0.000 0.713 70 K HN 0.143 nan 8.250 nan 0.000 0.439 71 L N 0.386 121.696 121.223 0.144 0.000 2.012 71 L HA -0.208 4.128 4.340 -0.006 0.000 0.210 71 L C 2.792 179.776 176.870 0.189 0.000 1.073 71 L CA 1.826 56.785 54.840 0.198 0.000 0.748 71 L CB -0.190 41.965 42.059 0.160 0.000 0.891 71 L HN 0.370 nan 8.230 nan 0.000 0.431 72 K N -0.259 120.215 120.400 0.123 0.000 2.360 72 K HA -0.160 4.156 4.320 -0.006 0.000 0.201 72 K C 2.218 178.847 176.600 0.048 0.000 1.046 72 K CA 1.235 57.576 56.287 0.090 0.000 0.945 72 K CB -0.152 32.394 32.500 0.076 0.000 0.750 72 K HN 0.458 nan 8.250 nan 0.000 0.464 73 E N 1.114 121.332 120.200 0.030 0.000 2.208 73 E HA -0.053 4.294 4.350 -0.006 0.000 0.193 73 E C 1.739 178.289 176.600 -0.083 0.000 0.988 73 E CA 0.810 57.201 56.400 -0.015 0.000 0.828 73 E CB -0.492 29.202 29.700 -0.009 0.000 0.763 73 E HN 0.269 nan 8.360 nan 0.000 0.478 74 L N -2.086 119.051 121.223 -0.145 0.000 2.515 74 L HA 0.306 4.642 4.340 -0.006 0.000 0.223 74 L C -0.144 176.307 176.870 -0.698 0.000 1.079 74 L CA -0.016 54.562 54.840 -0.436 0.000 0.857 74 L CB 0.494 42.211 42.059 -0.570 0.000 1.050 74 L HN 0.247 nan 8.230 nan 0.000 0.476 75 Y N -0.025 120.271 120.300 -0.006 0.000 2.406 75 Y HA 0.210 4.756 4.550 -0.007 0.000 0.340 75 Y C 0.557 176.447 175.900 -0.017 0.000 0.975 75 Y CA -1.487 56.605 58.100 -0.014 0.000 1.056 75 Y CB 0.914 39.362 38.460 -0.020 0.000 1.210 75 Y HN -0.039 nan 8.280 nan 0.000 0.448 76 N N -0.037 118.731 118.700 0.114 0.000 2.280 76 N HA -0.053 4.683 4.740 -0.006 0.000 0.192 76 N C -0.186 175.346 175.510 0.035 0.000 1.109 76 N CA 0.128 53.211 53.050 0.054 0.000 0.855 76 N CB -0.048 38.455 38.487 0.025 0.000 0.974 76 N HN 0.606 nan 8.380 nan 0.000 0.482 77 N N 0.559 119.287 118.700 0.046 0.000 2.401 77 N HA 0.166 4.903 4.740 -0.006 0.000 0.264 77 N C -0.908 174.557 175.510 -0.074 0.000 1.238 77 N CA -0.374 52.663 53.050 -0.022 0.000 0.889 77 N CB 0.095 38.572 38.487 -0.018 0.000 1.196 77 N HN 0.202 nan 8.380 nan 0.000 0.511 78 I N 0.442 120.982 120.570 -0.050 0.000 2.406 78 I HA 0.273 4.439 4.170 -0.006 0.000 0.290 78 I C -0.462 175.600 176.117 -0.092 0.000 0.999 78 I CA -0.703 60.545 61.300 -0.087 0.000 1.124 78 I CB 2.127 40.102 38.000 -0.041 0.000 1.289 78 I HN 0.077 nan 8.210 nan 0.000 0.441 79 E N 7.356 127.470 120.200 -0.143 0.000 2.165 79 E HA 0.431 4.778 4.350 -0.006 0.000 0.266 79 E C -1.234 175.309 176.600 -0.094 0.000 0.889 79 E CA -0.711 55.632 56.400 -0.094 0.000 0.756 79 E CB 1.313 30.957 29.700 -0.092 0.000 1.131 79 E HN 0.384 nan 8.360 nan 0.000 0.411 80 I N 5.840 126.314 120.570 -0.160 0.000 2.353 80 I HA 0.302 4.469 4.170 -0.006 0.000 0.293 80 I C 0.126 176.001 176.117 -0.403 0.000 0.992 80 I CA -0.635 60.434 61.300 -0.386 0.000 1.268 80 I CB 0.901 38.498 38.000 -0.672 0.000 1.387 80 I HN 0.605 nan 8.210 nan 0.000 0.478 81 I N 5.700 126.040 120.570 -0.383 0.000 2.359 81 I HA 0.209 4.376 4.170 -0.006 0.000 0.284 81 I C -0.844 175.112 176.117 -0.267 0.000 1.018 81 I CA -0.479 60.688 61.300 -0.221 0.000 1.173 81 I CB 0.783 38.730 38.000 -0.088 0.000 1.326 81 I HN 0.473 nan 8.210 nan 0.000 0.462 82 W N 6.307 127.627 121.300 0.033 0.000 2.416 82 W HA 0.592 5.248 4.660 -0.007 0.000 0.318 82 W C 0.796 177.326 176.519 0.017 0.000 1.150 82 W CA 0.050 57.410 57.345 0.026 0.000 1.392 82 W CB 1.093 30.569 29.460 0.027 0.000 1.311 82 W HN 0.621 nan 8.180 nan 0.000 0.436 83 G N 2.124 111.047 108.800 0.205 0.000 2.320 83 G HA2 0.071 4.027 3.960 -0.006 0.000 0.296 83 G HA3 0.071 4.027 3.960 -0.006 0.000 0.296 83 G C -2.123 172.819 174.900 0.071 0.000 1.306 83 G CA -1.065 44.108 45.100 0.122 0.000 0.836 83 G HN 0.129 nan 8.290 nan 0.000 0.517 84 D N 0.484 120.912 120.400 0.046 0.000 2.316 84 D HA 0.526 5.162 4.640 -0.006 0.000 0.245 84 D C 1.413 177.716 176.300 0.004 0.000 1.171 84 D CA 0.358 54.372 54.000 0.024 0.000 0.856 84 D CB 1.503 42.317 40.800 0.024 0.000 1.090 84 D HN 0.637 nan 8.370 nan 0.000 0.476 85 A N 4.447 127.258 122.820 -0.015 0.000 2.070 85 A HA -0.109 4.207 4.320 -0.006 0.000 0.220 85 A C 2.139 179.713 177.584 -0.016 0.000 1.159 85 A CA 0.826 52.843 52.037 -0.034 0.000 0.656 85 A CB -0.300 18.662 19.000 -0.064 0.000 0.800 85 A HN 0.732 nan 8.150 nan 0.000 0.453 86 L N -1.766 119.455 121.223 -0.004 0.000 2.554 86 L HA -0.009 4.327 4.340 -0.006 0.000 0.226 86 L C 2.086 178.968 176.870 0.020 0.000 1.137 86 L CA 0.846 55.693 54.840 0.012 0.000 0.863 86 L CB -0.092 41.975 42.059 0.014 0.000 0.985 86 L HN 0.373 nan 8.230 nan 0.000 0.451 87 K N -1.062 119.348 120.400 0.016 0.000 2.387 87 K HA 0.150 4.467 4.320 -0.006 0.000 0.197 87 K C 0.557 177.168 176.600 0.020 0.000 1.127 87 K CA -0.085 56.214 56.287 0.020 0.000 0.950 87 K CB 0.776 33.289 32.500 0.021 0.000 1.017 87 K HN -0.086 nan 8.250 nan 0.000 0.519 88 V N 3.448 123.369 119.914 0.012 0.000 2.694 88 V HA -0.095 4.021 4.120 -0.006 0.000 0.306 88 V C 0.202 176.305 176.094 0.014 0.000 1.054 88 V CA 0.196 62.500 62.300 0.007 0.000 1.161 88 V CB 0.400 32.215 31.823 -0.015 0.000 0.916 88 V HN 0.211 nan 8.190 nan 0.000 0.490 89 D N 4.199 124.607 120.400 0.014 0.000 2.359 89 D HA 0.140 4.777 4.640 -0.006 0.000 0.250 89 D C 0.927 177.243 176.300 0.026 0.000 1.264 89 D CA 0.101 54.114 54.000 0.022 0.000 0.911 89 D CB 0.710 41.521 40.800 0.018 0.000 1.056 89 D HN 0.472 nan 8.370 nan 0.000 0.499 90 L N 3.105 124.364 121.223 0.060 0.000 2.362 90 L HA -0.102 4.235 4.340 -0.006 0.000 0.219 90 L C 1.835 178.762 176.870 0.095 0.000 1.134 90 L CA 0.267 55.185 54.840 0.130 0.000 0.807 90 L CB -0.287 41.905 42.059 0.222 0.000 0.927 90 L HN 0.303 nan 8.230 nan 0.000 0.447 91 N N 0.485 119.209 118.700 0.039 0.000 2.289 91 N HA -0.145 4.591 4.740 -0.006 0.000 0.184 91 N C 1.507 177.002 175.510 -0.025 0.000 1.016 91 N CA 1.023 54.070 53.050 -0.005 0.000 0.872 91 N CB -0.104 38.385 38.487 0.003 0.000 0.973 91 N HN 0.360 nan 8.380 nan 0.000 0.433 92 K N 0.482 120.874 120.400 -0.014 0.000 2.459 92 K HA 0.141 4.457 4.320 -0.006 0.000 0.193 92 K C 0.553 177.125 176.600 -0.046 0.000 1.030 92 K CA 0.145 56.419 56.287 -0.021 0.000 1.026 92 K CB 0.329 32.822 32.500 -0.012 0.000 0.809 92 K HN 0.224 nan 8.250 nan 0.000 0.504 93 L N 2.083 123.262 121.223 -0.074 0.000 2.334 93 L HA 0.179 4.516 4.340 -0.006 0.000 0.275 93 L C 0.395 177.223 176.870 -0.070 0.000 1.036 93 L CA -0.746 54.002 54.840 -0.154 0.000 0.807 93 L CB 1.186 43.063 42.059 -0.303 0.000 1.231 93 L HN 0.008 nan 8.230 nan 0.000 0.438 94 D N 1.478 121.922 120.400 0.075 0.000 2.894 94 D HA 0.084 4.721 4.640 -0.006 0.000 0.248 94 D C -0.123 176.267 176.300 0.150 0.000 1.291 94 D CA -0.463 53.576 54.000 0.066 0.000 0.840 94 D CB -0.449 40.416 40.800 0.109 0.000 1.044 94 D HN 0.227 nan 8.370 nan 0.000 0.484 95 F N 0.319 120.352 119.950 0.139 0.000 2.382 95 F HA 0.402 4.926 4.527 -0.005 0.000 0.331 95 F C 1.192 177.056 175.800 0.108 0.000 1.121 95 F CA -1.002 57.088 58.000 0.151 0.000 1.183 95 F CB 0.579 39.664 39.000 0.143 0.000 1.207 95 F HN -0.149 nan 8.300 nan 0.000 0.555 96 N N 0.088 118.936 118.700 0.247 0.000 2.210 96 N HA 0.166 4.903 4.740 -0.006 0.000 0.203 96 N C -0.719 174.976 175.510 0.309 0.000 1.175 96 N CA -0.130 53.026 53.050 0.176 0.000 0.894 96 N CB 0.381 38.931 38.487 0.105 0.000 1.041 96 N HN 0.685 nan 8.380 nan 0.000 0.506 97 K N 0.128 120.740 120.400 0.353 0.000 2.477 97 K HA 0.593 4.910 4.320 -0.006 0.000 0.255 97 K C -1.457 175.192 176.600 0.083 0.000 0.952 97 K CA -0.841 55.572 56.287 0.210 0.000 0.826 97 K CB 3.332 35.902 32.500 0.116 0.000 1.331 97 K HN -0.211 nan 8.250 nan 0.000 0.437 98 V N 1.679 121.512 119.914 -0.135 0.000 2.588 98 V HA 0.507 4.624 4.120 -0.006 0.000 0.304 98 V C -0.952 175.008 176.094 -0.222 0.000 1.042 98 V CA -0.889 61.241 62.300 -0.284 0.000 0.877 98 V CB 1.811 33.344 31.823 -0.484 0.000 0.996 98 V HN 0.467 nan 8.190 nan 0.000 0.425 99 V N 2.982 122.785 119.914 -0.185 0.000 2.612 99 V HA 0.957 5.074 4.120 -0.006 0.000 0.301 99 V C -0.145 175.861 176.094 -0.147 0.000 1.059 99 V CA -0.254 61.963 62.300 -0.138 0.000 0.886 99 V CB 1.577 33.347 31.823 -0.088 0.000 1.007 99 V HN 1.199 nan 8.190 nan 0.000 0.426 100 A N 3.529 126.259 122.820 -0.150 0.000 2.594 100 A HA 0.725 5.041 4.320 -0.006 0.000 0.296 100 A C -1.163 176.336 177.584 -0.142 0.000 1.061 100 A CA -0.672 51.274 52.037 -0.152 0.000 0.689 100 A CB 1.650 20.532 19.000 -0.198 0.000 1.280 100 A HN 0.760 nan 8.150 nan 0.000 0.406 101 N N 1.966 120.608 118.700 -0.096 0.000 2.469 101 N HA 0.407 5.144 4.740 -0.006 0.000 0.239 101 N C -0.532 174.898 175.510 -0.134 0.000 1.053 101 N CA -0.120 52.886 53.050 -0.074 0.000 0.937 101 N CB -0.234 38.272 38.487 0.031 0.000 1.163 101 N HN 0.571 nan 8.380 nan 0.000 0.509 102 L N 3.558 124.641 121.223 -0.234 0.000 2.461 102 L HA 0.289 4.625 4.340 -0.006 0.000 0.272 102 L C -1.646 175.100 176.870 -0.206 0.000 1.197 102 L CA -1.676 53.006 54.840 -0.263 0.000 0.836 102 L CB 0.169 41.977 42.059 -0.418 0.000 1.105 102 L HN 0.413 nan 8.230 nan 0.000 0.477 103 P HA 0.031 nan 4.420 nan 0.000 0.270 103 P C 0.544 177.738 177.300 -0.176 0.000 1.242 103 P CA 0.216 63.223 63.100 -0.156 0.000 0.768 103 P CB 0.110 31.738 31.700 -0.119 0.000 0.820 104 Y N 1.443 121.634 120.300 -0.181 0.000 2.274 104 Y HA -0.167 4.380 4.550 -0.006 0.000 0.290 104 Y C 2.609 178.402 175.900 -0.178 0.000 1.145 104 Y CA 1.904 59.889 58.100 -0.192 0.000 1.203 104 Y CB -1.877 36.482 38.460 -0.168 0.000 0.984 104 Y HN 0.425 nan 8.280 nan 0.000 0.533 105 Q N 1.135 120.855 119.800 -0.134 0.000 2.291 105 Q HA -0.032 4.305 4.340 -0.006 0.000 0.206 105 Q C 1.959 177.902 176.000 -0.094 0.000 0.976 105 Q CA 1.884 57.627 55.803 -0.100 0.000 0.875 105 Q CB -1.103 27.590 28.738 -0.076 0.000 0.927 105 Q HN 1.371 nan 8.270 nan 0.000 0.450 106 I N -3.811 116.692 120.570 -0.111 0.000 3.928 106 I HA 0.267 4.434 4.170 -0.006 0.000 0.335 106 I C 1.714 177.766 176.117 -0.109 0.000 1.325 106 I CA 0.407 61.656 61.300 -0.086 0.000 1.107 106 I CB 0.472 38.431 38.000 -0.068 0.000 1.014 106 I HN 0.061 nan 8.210 nan 0.000 0.400 107 S N 1.289 116.861 115.700 -0.213 0.000 2.380 107 S HA -0.274 4.192 4.470 -0.006 0.000 0.229 107 S C 2.070 176.584 174.600 -0.142 0.000 1.050 107 S CA 2.357 60.364 58.200 -0.321 0.000 1.100 107 S CB -0.456 62.228 63.200 -0.860 0.000 0.984 107 S HN 0.724 nan 8.310 nan 0.000 0.434 108 S N 1.375 117.055 115.700 -0.033 0.000 2.335 108 S HA -0.019 4.447 4.470 -0.006 0.000 0.216 108 S C -0.692 174.079 174.600 0.285 0.000 1.032 108 S CA 1.277 59.658 58.200 0.301 0.000 1.000 108 S CB -1.118 62.336 63.200 0.423 0.000 0.928 108 S HN 0.368 nan 8.310 nan 0.000 0.434 109 P HA -0.057 nan 4.420 nan 0.000 0.218 109 P C 1.568 178.965 177.300 0.161 0.000 1.149 109 P CA 0.815 64.042 63.100 0.211 0.000 0.817 109 P CB -0.178 31.594 31.700 0.119 0.000 0.785 110 I N -0.011 120.604 120.570 0.074 0.000 2.315 110 I HA -0.166 4.001 4.170 -0.006 0.000 0.248 110 I C 2.011 178.153 176.117 0.042 0.000 1.117 110 I CA 1.810 63.130 61.300 0.033 0.000 1.404 110 I CB -1.118 36.858 38.000 -0.041 0.000 1.071 110 I HN -0.106 nan 8.210 nan 0.000 0.419 111 T N 0.448 115.009 114.554 0.013 0.000 2.708 111 T HA -0.166 4.180 4.350 -0.006 0.000 0.266 111 T C 1.633 176.267 174.700 -0.111 0.000 1.037 111 T CA 1.992 64.050 62.100 -0.071 0.000 1.146 111 T CB -0.456 68.296 68.868 -0.194 0.000 0.865 111 T HN 0.238 nan 8.240 nan 0.000 0.435 112 F N 1.838 121.891 119.950 0.172 0.000 2.259 112 F HA 0.112 4.636 4.527 -0.005 0.000 0.298 112 F C 2.720 178.606 175.800 0.142 0.000 1.088 112 F CA 0.889 58.979 58.000 0.150 0.000 1.358 112 F CB -0.928 38.141 39.000 0.115 0.000 1.040 112 F HN 0.125 nan 8.300 nan 0.000 0.505 113 K N 0.904 121.462 120.400 0.264 0.000 2.057 113 K HA -0.067 4.249 4.320 -0.006 0.000 0.207 113 K C 1.962 178.691 176.600 0.215 0.000 1.049 113 K CA 1.706 58.111 56.287 0.197 0.000 0.931 113 K CB -1.390 31.194 32.500 0.139 0.000 0.714 113 K HN 0.354 nan 8.250 nan 0.000 0.440 114 L N -0.141 121.219 121.223 0.228 0.000 2.027 114 L HA -0.069 4.267 4.340 -0.006 0.000 0.206 114 L C 2.764 179.943 176.870 0.514 0.000 1.074 114 L CA 1.294 56.341 54.840 0.346 0.000 0.745 114 L CB -0.394 41.800 42.059 0.225 0.000 0.898 114 L HN 0.301 nan 8.230 nan 0.000 0.433 115 I N 0.300 121.123 120.570 0.423 0.000 2.226 115 I HA -0.318 3.848 4.170 -0.006 0.000 0.245 115 I C 3.175 179.363 176.117 0.119 0.000 1.100 115 I CA 1.606 63.041 61.300 0.224 0.000 1.374 115 I CB -0.647 37.469 38.000 0.193 0.000 1.057 115 I HN 0.235 nan 8.210 nan 0.000 0.413 116 K N 1.087 121.595 120.400 0.179 0.000 2.032 116 K HA -0.237 4.080 4.320 -0.006 0.000 0.209 116 K C 2.135 178.790 176.600 0.092 0.000 1.048 116 K CA 2.037 58.400 56.287 0.127 0.000 0.927 116 K CB -0.969 31.615 32.500 0.141 0.000 0.712 116 K HN 0.226 nan 8.250 nan 0.000 0.441 117 R N -0.138 120.444 120.500 0.136 0.000 2.081 117 R HA 0.064 4.401 4.340 -0.006 0.000 0.235 117 R C 1.020 177.353 176.300 0.056 0.000 1.131 117 R CA 1.506 57.672 56.100 0.111 0.000 0.960 117 R CB -0.874 29.547 30.300 0.202 0.000 0.856 117 R HN 1.092 nan 8.270 nan 0.000 0.436 118 G N -1.578 107.270 108.800 0.081 0.000 2.675 118 G HA2 0.132 4.089 3.960 -0.006 0.000 0.686 118 G HA3 0.132 4.089 3.960 -0.006 0.000 0.686 118 G C -0.641 174.304 174.900 0.075 0.000 1.215 118 G CA -0.398 44.652 45.100 -0.083 0.000 0.777 118 G HN 0.693 nan 8.290 nan 0.000 0.638 119 F N -1.496 118.481 119.950 0.045 0.000 2.744 119 F HA 0.668 5.191 4.527 -0.005 0.000 0.311 119 F C 0.148 175.982 175.800 0.057 0.000 1.144 119 F CA -0.801 57.241 58.000 0.070 0.000 0.938 119 F CB 0.281 39.401 39.000 0.200 0.000 1.292 119 F HN 0.331 nan 8.300 nan 0.000 0.444 120 D N 0.700 121.271 120.400 0.285 0.000 2.117 120 D HA 0.107 4.743 4.640 -0.006 0.000 0.198 120 D C -0.116 176.349 176.300 0.275 0.000 0.982 120 D CA 2.018 56.127 54.000 0.183 0.000 0.828 120 D CB 0.225 41.109 40.800 0.140 0.000 0.967 120 D HN 0.414 nan 8.370 nan 0.000 0.464 121 L N -1.277 120.214 121.223 0.446 0.000 2.591 121 L HA 0.593 4.929 4.340 -0.006 0.000 0.257 121 L C -2.009 175.002 176.870 0.236 0.000 0.935 121 L CA -0.746 54.319 54.840 0.376 0.000 0.873 121 L CB 1.903 44.072 42.059 0.183 0.000 1.397 121 L HN -0.090 nan 8.230 nan 0.000 0.414 122 A N 3.244 126.120 122.820 0.093 0.000 2.401 122 A HA 0.895 5.211 4.320 -0.006 0.000 0.310 122 A C -1.688 175.870 177.584 -0.045 0.000 1.075 122 A CA -0.571 51.338 52.037 -0.213 0.000 0.746 122 A CB 2.056 20.673 19.000 -0.639 0.000 1.277 122 A HN 0.560 nan 8.150 nan 0.000 0.425 123 V N 3.144 123.015 119.914 -0.072 0.000 2.419 123 V HA 0.450 4.567 4.120 -0.006 0.000 0.287 123 V C -0.721 175.337 176.094 -0.061 0.000 1.017 123 V CA -0.068 62.222 62.300 -0.017 0.000 0.844 123 V CB 0.752 32.577 31.823 0.004 0.000 1.011 123 V HN 0.736 nan 8.190 nan 0.000 0.429 124 L N 4.554 125.750 121.223 -0.045 0.000 2.386 124 L HA 0.651 4.987 4.340 -0.006 0.000 0.271 124 L C -0.385 176.384 176.870 -0.168 0.000 0.993 124 L CA -0.580 54.147 54.840 -0.190 0.000 0.819 124 L CB 2.432 44.283 42.059 -0.347 0.000 1.294 124 L HN 0.557 nan 8.230 nan 0.000 0.414 125 M N 2.362 121.827 119.600 -0.225 0.000 2.188 125 M HA 0.461 4.938 4.480 -0.006 0.000 0.357 125 M C -1.608 174.530 176.300 -0.270 0.000 1.204 125 M CA -0.062 55.174 55.300 -0.106 0.000 1.095 125 M CB 0.804 33.405 32.600 0.002 0.000 1.604 125 M HN 0.403 nan 8.290 nan 0.000 0.464 126 Y N 1.456 121.756 120.300 0.000 0.000 2.633 126 Y HA 0.366 4.913 4.550 -0.005 0.000 0.339 126 Y C -0.164 175.739 175.900 0.005 0.000 1.045 126 Y CA -0.813 57.263 58.100 -0.040 0.000 1.098 126 Y CB 1.431 39.906 38.460 0.024 0.000 1.296 126 Y HN 0.535 nan 8.280 nan 0.000 0.494 127 Q N 0.371 120.271 119.800 0.168 0.000 2.395 127 Q HA -0.060 4.276 4.340 -0.006 0.000 0.271 127 Q C 0.227 176.366 176.000 0.232 0.000 1.026 127 Q CA 0.186 56.081 55.803 0.153 0.000 0.900 127 Q CB 0.548 29.343 28.738 0.094 0.000 1.266 127 Q HN 0.780 nan 8.270 nan 0.000 0.430 128 Y N 1.948 122.334 120.300 0.143 0.000 2.165 128 Y HA -0.271 4.275 4.550 -0.006 0.000 0.286 128 Y C 1.900 177.862 175.900 0.103 0.000 1.155 128 Y CA 1.834 60.014 58.100 0.134 0.000 1.164 128 Y CB 0.383 38.917 38.460 0.125 0.000 0.978 128 Y HN 0.682 nan 8.280 nan 0.000 0.513 129 E N -0.558 119.780 120.200 0.230 0.000 2.110 129 E HA -0.241 4.105 4.350 -0.006 0.000 0.193 129 E C 2.086 178.710 176.600 0.040 0.000 0.988 129 E CA 1.243 57.720 56.400 0.129 0.000 0.804 129 E CB -0.713 29.062 29.700 0.125 0.000 0.745 129 E HN 0.541 nan 8.360 nan 0.000 0.458 130 F N 1.402 121.314 119.950 -0.064 0.000 2.102 130 F HA -0.174 4.349 4.527 -0.006 0.000 0.298 130 F C 2.345 177.988 175.800 -0.261 0.000 1.105 130 F CA 1.510 59.429 58.000 -0.135 0.000 1.239 130 F CB -0.264 38.684 39.000 -0.088 0.000 0.991 130 F HN -0.013 nan 8.300 nan 0.000 0.474 131 A N 0.007 122.783 122.820 -0.075 0.000 1.908 131 A HA -0.258 4.058 4.320 -0.006 0.000 0.218 131 A C 2.237 179.632 177.584 -0.316 0.000 1.181 131 A CA 2.026 53.909 52.037 -0.256 0.000 0.627 131 A CB -0.794 18.073 19.000 -0.222 0.000 0.818 131 A HN 0.437 nan 8.150 nan 0.000 0.445 132 K N -0.782 119.413 120.400 -0.343 0.000 2.103 132 K HA -0.147 4.170 4.320 -0.006 0.000 0.207 132 K C 2.343 178.840 176.600 -0.173 0.000 1.048 132 K CA 1.607 57.752 56.287 -0.236 0.000 0.930 132 K CB -0.156 32.267 32.500 -0.129 0.000 0.716 132 K HN 0.449 nan 8.250 nan 0.000 0.444 133 R N 0.055 120.415 120.500 -0.233 0.000 2.075 133 R HA -0.032 4.304 4.340 -0.006 0.000 0.232 133 R C 2.339 178.466 176.300 -0.290 0.000 1.126 133 R CA 1.476 57.417 56.100 -0.264 0.000 0.963 133 R CB -0.195 29.881 30.300 -0.374 0.000 0.858 133 R HN 0.183 nan 8.270 nan 0.000 0.435 134 M N 0.386 119.758 119.600 -0.379 0.000 2.108 134 M HA -0.137 4.340 4.480 -0.006 0.000 0.261 134 M C 2.110 178.323 176.300 -0.144 0.000 1.066 134 M CA 1.565 56.678 55.300 -0.311 0.000 1.107 134 M CB -0.104 32.278 32.600 -0.364 0.000 1.356 134 M HN 0.145 nan 8.290 nan 0.000 0.406 135 V N -2.813 117.034 119.914 -0.113 0.000 3.647 135 V HA 0.415 4.531 4.120 -0.006 0.000 0.279 135 V C 0.958 177.065 176.094 0.022 0.000 1.314 135 V CA -0.335 61.947 62.300 -0.031 0.000 1.125 135 V CB -1.557 30.245 31.823 -0.035 0.000 0.907 135 V HN 0.215 nan 8.190 nan 0.000 0.434 136 A N 1.234 124.074 122.820 0.033 0.000 2.531 136 A HA 0.635 4.951 4.320 -0.006 0.000 0.236 136 A C 0.788 178.468 177.584 0.160 0.000 1.062 136 A CA 0.547 52.644 52.037 0.100 0.000 0.760 136 A CB -0.144 18.936 19.000 0.133 0.000 0.995 136 A HN 1.335 nan 8.150 nan 0.000 0.501 137 A N 1.903 124.756 122.820 0.054 0.000 2.322 137 A HA 0.618 4.935 4.320 -0.006 0.000 0.269 137 A C 0.924 178.291 177.584 -0.363 0.000 1.094 137 A CA 0.083 52.081 52.037 -0.066 0.000 0.807 137 A CB -0.087 18.880 19.000 -0.054 0.000 1.047 137 A HN 2.310 nan 8.150 nan 0.000 0.487 138 A N 0.400 122.797 122.820 -0.705 0.000 2.555 138 A HA 0.457 4.774 4.320 -0.006 0.000 0.233 138 A C 1.600 178.805 177.584 -0.631 0.000 1.060 138 A CA 0.830 52.041 52.037 -1.376 0.000 0.759 138 A CB -0.763 17.770 19.000 -0.778 0.000 0.995 138 A HN 2.771 nan 8.150 nan 0.000 0.506 139 G N 0.964 109.497 108.800 -0.444 0.000 2.155 139 G HA2 -0.151 3.806 3.960 -0.006 0.000 0.257 139 G HA3 -0.151 3.806 3.960 -0.006 0.000 0.257 139 G C 0.479 175.497 174.900 0.197 0.000 0.983 139 G CA 1.392 46.432 45.100 -0.099 0.000 0.676 139 G HN 2.224 nan 8.290 nan 0.000 0.528 140 T N -4.744 109.924 114.554 0.190 0.000 2.948 140 T HA 0.777 5.124 4.350 -0.006 0.000 0.285 140 T C 1.401 176.226 174.700 0.210 0.000 1.019 140 T CA 0.678 62.888 62.100 0.184 0.000 1.013 140 T CB 1.654 70.576 68.868 0.090 0.000 1.117 140 T HN 1.067 nan 8.240 nan 0.000 0.533 141 K N 0.290 120.752 120.400 0.104 0.000 2.103 141 K HA -0.110 4.207 4.320 -0.006 0.000 0.207 141 K C 1.524 178.144 176.600 0.034 0.000 1.048 141 K CA 2.030 58.334 56.287 0.029 0.000 0.930 141 K CB -1.242 31.262 32.500 0.007 0.000 0.716 141 K HN 0.809 nan 8.250 nan 0.000 0.444 142 D N -1.878 118.560 120.400 0.065 0.000 2.339 142 D HA 0.063 4.700 4.640 -0.006 0.000 0.217 142 D C -0.358 175.977 176.300 0.058 0.000 1.050 142 D CA -0.128 53.890 54.000 0.030 0.000 0.856 142 D CB -0.101 40.706 40.800 0.012 0.000 0.922 142 D HN 0.524 nan 8.370 nan 0.000 0.518 143 Y N 1.423 121.724 120.300 0.002 0.000 2.402 143 Y HA 0.409 4.956 4.550 -0.006 0.000 0.333 143 Y C 0.685 176.572 175.900 -0.022 0.000 1.076 143 Y CA 0.186 58.294 58.100 0.012 0.000 1.299 143 Y CB 0.686 39.227 38.460 0.135 0.000 1.197 143 Y HN -0.066 nan 8.280 nan 0.000 0.517 144 G N 5.149 113.588 108.800 -0.603 0.000 2.650 144 G HA2 0.142 4.099 3.960 -0.006 0.000 0.310 144 G HA3 0.142 4.099 3.960 -0.006 0.000 0.310 144 G C -0.138 173.861 174.900 -1.500 0.000 1.270 144 G CA -0.568 43.984 45.100 -0.915 0.000 0.810 144 G HN 0.599 nan 8.290 nan 0.000 0.493 145 R N -0.952 118.594 120.500 -1.590 0.000 2.103 145 R HA -0.094 4.243 4.340 -0.006 0.000 0.242 145 R C 2.495 178.422 176.300 -0.621 0.000 1.142 145 R CA 2.177 57.560 56.100 -1.195 0.000 0.960 145 R CB -0.438 29.506 30.300 -0.592 0.000 0.858 145 R HN 0.349 nan 8.270 nan 0.000 0.439 146 L N 0.649 121.593 121.223 -0.466 0.000 2.046 146 L HA -0.141 4.196 4.340 -0.006 0.000 0.208 146 L C 1.963 178.689 176.870 -0.240 0.000 1.077 146 L CA 2.096 56.779 54.840 -0.263 0.000 0.747 146 L CB -0.528 41.314 42.059 -0.361 0.000 0.896 146 L HN 0.180 nan 8.230 nan 0.000 0.432 147 S N -0.881 114.601 115.700 -0.363 0.000 2.353 147 S HA -0.194 4.273 4.470 -0.006 0.000 0.222 147 S C 1.949 176.457 174.600 -0.153 0.000 1.035 147 S CA 1.663 59.714 58.200 -0.248 0.000 1.025 147 S CB -0.820 62.212 63.200 -0.280 0.000 0.902 147 S HN 0.368 nan 8.310 nan 0.000 0.440 148 V N 2.116 121.859 119.914 -0.284 0.000 2.453 148 V HA -0.084 4.033 4.120 -0.006 0.000 0.247 148 V C 2.718 178.868 176.094 0.093 0.000 1.048 148 V CA 1.378 63.641 62.300 -0.061 0.000 1.049 148 V CB -1.357 30.430 31.823 -0.059 0.000 0.672 148 V HN 0.546 nan 8.190 nan 0.000 0.457 149 A N -0.029 122.807 122.820 0.026 0.000 1.940 149 A HA -0.149 4.168 4.320 -0.006 0.000 0.219 149 A C 2.359 180.175 177.584 0.386 0.000 1.176 149 A CA 2.255 54.400 52.037 0.179 0.000 0.631 149 A CB -0.528 18.489 19.000 0.027 0.000 0.814 149 A HN 0.358 nan 8.150 nan 0.000 0.446 150 V N -0.614 119.467 119.914 0.278 0.000 2.331 150 V HA -0.210 3.907 4.120 -0.006 0.000 0.242 150 V C 2.491 178.689 176.094 0.173 0.000 1.034 150 V CA 1.841 64.263 62.300 0.203 0.000 1.027 150 V CB -0.907 30.936 31.823 0.033 0.000 0.667 150 V HN 0.606 nan 8.190 nan 0.000 0.457 151 Q N 0.766 120.653 119.800 0.145 0.000 2.226 151 Q HA -0.151 4.185 4.340 -0.006 0.000 0.204 151 Q C 2.321 178.468 176.000 0.244 0.000 0.975 151 Q CA 1.682 57.590 55.803 0.176 0.000 0.866 151 Q CB -0.280 28.556 28.738 0.164 0.000 0.915 151 Q HN 0.788 nan 8.270 nan 0.000 0.440 152 S N 0.135 115.960 115.700 0.210 0.000 2.474 152 S HA -0.062 4.405 4.470 -0.006 0.000 0.235 152 S C 1.579 176.322 174.600 0.239 0.000 0.997 152 S CA 0.580 58.901 58.200 0.202 0.000 0.949 152 S CB 0.080 63.378 63.200 0.164 0.000 0.766 152 S HN 0.309 nan 8.310 nan 0.000 0.517 153 R N 0.368 120.992 120.500 0.207 0.000 2.419 153 R HA 0.583 4.920 4.340 -0.006 0.000 0.235 153 R C 0.072 176.425 176.300 0.089 0.000 0.899 153 R CA 0.554 56.736 56.100 0.137 0.000 1.048 153 R CB 1.061 31.457 30.300 0.160 0.000 1.182 153 R HN 0.405 nan 8.270 nan 0.000 0.544 154 A N 0.916 123.807 122.820 0.120 0.000 2.594 154 A HA 0.343 4.660 4.320 -0.006 0.000 0.296 154 A C -1.859 175.790 177.584 0.109 0.000 1.061 154 A CA -0.939 51.149 52.037 0.085 0.000 0.689 154 A CB 1.323 20.378 19.000 0.090 0.000 1.280 154 A HN -0.046 nan 8.150 nan 0.000 0.406 155 D N 1.131 121.581 120.400 0.084 0.000 2.312 155 D HA 0.461 5.097 4.640 -0.006 0.000 0.252 155 D C -0.527 175.829 176.300 0.093 0.000 1.150 155 D CA 0.411 54.463 54.000 0.086 0.000 0.870 155 D CB 1.671 42.507 40.800 0.060 0.000 1.153 155 D HN 0.216 nan 8.370 nan 0.000 0.457 156 V N 2.623 122.589 119.914 0.087 0.000 2.709 156 V HA 0.388 4.504 4.120 -0.006 0.000 0.308 156 V C -0.233 175.896 176.094 0.059 0.000 1.062 156 V CA -0.728 61.618 62.300 0.077 0.000 0.901 156 V CB 2.313 34.170 31.823 0.057 0.000 1.003 156 V HN 0.606 nan 8.190 nan 0.000 0.425 157 E N 4.369 124.605 120.200 0.060 0.000 2.366 157 E HA 0.594 4.940 4.350 -0.006 0.000 0.278 157 E C -1.492 175.141 176.600 0.055 0.000 0.923 157 E CA -0.974 55.457 56.400 0.051 0.000 0.761 157 E CB 2.450 32.185 29.700 0.057 0.000 1.231 157 E HN 0.493 nan 8.360 nan 0.000 0.443 158 I N 3.260 123.856 120.570 0.043 0.000 2.379 158 I HA 0.011 4.178 4.170 -0.006 0.000 0.290 158 I C 0.946 177.119 176.117 0.093 0.000 1.063 158 I CA -0.258 61.077 61.300 0.059 0.000 1.351 158 I CB 1.215 39.231 38.000 0.026 0.000 1.410 158 I HN 0.532 nan 8.210 nan 0.000 0.505 159 V N 6.232 126.212 119.914 0.111 0.000 2.488 159 V HA 0.103 4.219 4.120 -0.006 0.000 0.246 159 V C 0.831 177.012 176.094 0.145 0.000 1.046 159 V CA 1.215 63.583 62.300 0.114 0.000 1.053 159 V CB -0.399 31.488 31.823 0.108 0.000 0.679 159 V HN 0.870 nan 8.190 nan 0.000 0.458 160 A N -0.452 122.484 122.820 0.193 0.000 2.594 160 A HA 0.570 4.886 4.320 -0.006 0.000 0.296 160 A C -0.850 176.923 177.584 0.314 0.000 1.061 160 A CA -0.647 51.546 52.037 0.260 0.000 0.689 160 A CB 1.305 20.497 19.000 0.319 0.000 1.280 160 A HN 0.080 nan 8.150 nan 0.000 0.406 161 K N 1.670 122.279 120.400 0.349 0.000 2.211 161 K HA 0.606 4.923 4.320 -0.006 0.000 0.275 161 K C -1.298 175.464 176.600 0.269 0.000 1.024 161 K CA -0.330 56.185 56.287 0.379 0.000 0.887 161 K CB 1.073 33.743 32.500 0.283 0.000 1.084 161 K HN 0.466 nan 8.250 nan 0.000 0.463 162 V N 7.435 127.424 119.914 0.124 0.000 2.328 162 V HA 0.324 4.441 4.120 -0.006 0.000 0.278 162 V C -2.061 173.888 176.094 -0.243 0.000 1.021 162 V CA -1.967 60.092 62.300 -0.401 0.000 0.838 162 V CB 0.948 32.500 31.823 -0.450 0.000 0.999 162 V HN 0.837 nan 8.190 nan 0.000 0.447 163 P HA 0.284 nan 4.420 nan 0.000 0.276 163 P C -2.368 174.693 177.300 -0.398 0.000 1.244 163 P CA -1.921 60.743 63.100 -0.726 0.000 0.801 163 P CB 0.859 32.335 31.700 -0.372 0.000 1.006 164 P HA -0.207 nan 4.420 nan 0.000 0.217 164 P C 1.742 179.078 177.300 0.060 0.000 1.151 164 P CA 2.137 65.191 63.100 -0.077 0.000 0.849 164 P CB -0.451 31.155 31.700 -0.157 0.000 0.787 165 S N -0.792 114.881 115.700 -0.045 0.000 2.465 165 S HA -0.108 4.358 4.470 -0.006 0.000 0.241 165 S C 1.880 176.474 174.600 -0.010 0.000 1.000 165 S CA 1.048 59.252 58.200 0.007 0.000 0.964 165 S CB -1.224 61.978 63.200 0.004 0.000 0.763 165 S HN 0.140 nan 8.310 nan 0.000 0.512 166 A N -0.052 122.682 122.820 -0.144 0.000 2.206 166 A HA 0.460 4.776 4.320 -0.006 0.000 0.211 166 A C 0.289 177.560 177.584 -0.523 0.000 1.158 166 A CA 0.025 51.844 52.037 -0.363 0.000 0.761 166 A CB -0.386 18.167 19.000 -0.744 0.000 0.801 166 A HN 0.526 nan 8.150 nan 0.000 0.473 167 F N -2.991 116.957 119.950 -0.004 0.000 2.579 167 F HA 0.603 5.128 4.527 -0.003 0.000 0.324 167 F C -0.526 175.352 175.800 0.131 0.000 1.058 167 F CA -1.152 56.871 58.000 0.040 0.000 0.944 167 F CB 1.399 40.374 39.000 -0.042 0.000 1.245 167 F HN 0.059 nan 8.300 nan 0.000 0.477 168 Y N 2.665 123.126 120.300 0.268 0.000 2.421 168 Y HA 0.537 5.085 4.550 -0.003 0.000 0.339 168 Y C -2.870 173.169 175.900 0.232 0.000 0.996 168 Y CA -2.661 55.560 58.100 0.201 0.000 1.046 168 Y CB 2.055 40.609 38.460 0.157 0.000 1.226 168 Y HN 0.285 nan 8.280 nan 0.000 0.445 169 P HA 0.088 nan 4.420 nan 0.000 0.271 169 P C -1.273 175.869 177.300 -0.263 0.000 1.233 169 P CA -0.128 62.464 63.100 -0.847 0.000 0.789 169 P CB 0.646 31.975 31.700 -0.619 0.000 0.951 170 K N 2.456 122.762 120.400 -0.156 0.000 2.322 170 K HA 0.219 4.536 4.320 -0.006 0.000 0.283 170 K C -1.774 174.755 176.600 -0.118 0.000 1.042 170 K CA -1.266 54.994 56.287 -0.045 0.000 0.958 170 K CB -0.346 32.151 32.500 -0.005 0.000 0.984 170 K HN 0.446 nan 8.250 nan 0.000 0.473 171 P HA 0.050 nan 4.420 nan 0.000 0.274 171 P C 0.113 177.335 177.300 -0.130 0.000 1.256 171 P CA -0.212 62.761 63.100 -0.211 0.000 0.795 171 P CB 0.655 32.136 31.700 -0.366 0.000 1.038 172 K N -0.168 120.170 120.400 -0.104 0.000 2.365 172 K HA 0.202 4.519 4.320 -0.006 0.000 0.197 172 K C 1.079 177.672 176.600 -0.013 0.000 1.042 172 K CA 1.327 57.584 56.287 -0.050 0.000 0.987 172 K CB -0.779 31.698 32.500 -0.040 0.000 0.779 172 K HN 0.534 nan 8.250 nan 0.000 0.484 173 V N -3.453 116.447 119.914 -0.024 0.000 3.074 173 V HA 0.722 4.839 4.120 -0.006 0.000 0.314 173 V C -0.490 175.648 176.094 0.072 0.000 1.117 173 V CA -1.960 60.382 62.300 0.069 0.000 1.014 173 V CB 1.129 32.997 31.823 0.075 0.000 1.057 173 V HN 0.271 nan 8.190 nan 0.000 0.438 174 Y N 1.065 121.367 120.300 0.004 0.000 2.379 174 Y HA 0.549 5.096 4.550 -0.005 0.000 0.337 174 Y C 1.217 177.187 175.900 0.117 0.000 1.238 174 Y CA 0.642 58.765 58.100 0.039 0.000 1.405 174 Y CB 1.021 39.457 38.460 -0.040 0.000 1.310 174 Y HN 0.866 nan 8.280 nan 0.000 0.569 175 S N 0.178 116.045 115.700 0.277 0.000 2.767 175 S HA 0.907 5.374 4.470 -0.006 0.000 0.300 175 S C -0.918 173.909 174.600 0.377 0.000 1.123 175 S CA -0.567 57.797 58.200 0.273 0.000 0.992 175 S CB 1.604 64.925 63.200 0.202 0.000 1.138 175 S HN 0.729 nan 8.310 nan 0.000 0.550 176 A N 0.869 123.864 122.820 0.292 0.000 2.520 176 A HA 0.705 5.022 4.320 -0.006 0.000 0.298 176 A C -1.114 176.595 177.584 0.208 0.000 1.051 176 A CA -0.653 51.542 52.037 0.264 0.000 0.690 176 A CB 0.636 19.699 19.000 0.105 0.000 1.281 176 A HN 0.699 nan 8.150 nan 0.000 0.402 177 I N 2.098 122.783 120.570 0.192 0.000 2.352 177 I HA 0.357 4.524 4.170 -0.006 0.000 0.290 177 I C -0.580 175.634 176.117 0.162 0.000 1.036 177 I CA -0.472 60.927 61.300 0.165 0.000 1.336 177 I CB 1.337 39.434 38.000 0.161 0.000 1.407 177 I HN 0.286 nan 8.210 nan 0.000 0.497 178 V N 6.929 126.957 119.914 0.190 0.000 2.448 178 V HA 0.300 4.417 4.120 -0.006 0.000 0.295 178 V C 0.014 176.200 176.094 0.152 0.000 1.025 178 V CA -0.840 61.568 62.300 0.180 0.000 0.859 178 V CB 1.847 33.823 31.823 0.256 0.000 0.988 178 V HN 0.634 nan 8.190 nan 0.000 0.431 179 K N 5.050 125.521 120.400 0.119 0.000 2.183 179 K HA 0.693 5.009 4.320 -0.006 0.000 0.274 179 K C -1.217 175.463 176.600 0.134 0.000 1.009 179 K CA -0.445 55.909 56.287 0.111 0.000 0.888 179 K CB 0.953 33.508 32.500 0.092 0.000 1.078 179 K HN 0.642 nan 8.250 nan 0.000 0.459 180 I N 4.279 124.953 120.570 0.173 0.000 2.447 180 I HA 0.253 4.419 4.170 -0.006 0.000 0.287 180 I C -0.668 175.628 176.117 0.299 0.000 1.023 180 I CA -0.700 60.742 61.300 0.237 0.000 1.083 180 I CB 1.898 40.092 38.000 0.324 0.000 1.245 180 I HN 0.502 nan 8.210 nan 0.000 0.434 181 K N 8.241 128.756 120.400 0.192 0.000 2.507 181 K HA 0.493 4.810 4.320 -0.006 0.000 0.253 181 K C -2.672 173.954 176.600 0.043 0.000 0.969 181 K CA -1.724 54.646 56.287 0.138 0.000 0.908 181 K CB 1.550 34.105 32.500 0.092 0.000 1.127 181 K HN 0.132 nan 8.250 nan 0.000 0.437 182 P HA -0.037 nan 4.420 nan 0.000 0.265 182 P C -0.999 176.255 177.300 -0.076 0.000 1.187 182 P CA 0.088 63.098 63.100 -0.150 0.000 0.766 182 P CB 0.411 31.891 31.700 -0.366 0.000 0.820 183 N N 1.780 120.449 118.700 -0.051 0.000 2.722 183 N HA 0.136 4.873 4.740 -0.006 0.000 0.242 183 N C 0.884 176.363 175.510 -0.052 0.000 1.398 183 N CA -0.164 52.855 53.050 -0.051 0.000 0.755 183 N CB 0.245 38.703 38.487 -0.048 0.000 1.268 183 N HN 0.113 nan 8.380 nan 0.000 0.522 184 K N 0.477 120.843 120.400 -0.056 0.000 2.057 184 K HA 0.014 4.331 4.320 -0.006 0.000 0.207 184 K C 1.727 178.295 176.600 -0.053 0.000 1.049 184 K CA 1.650 57.909 56.287 -0.046 0.000 0.931 184 K CB -0.984 31.486 32.500 -0.050 0.000 0.714 184 K HN 0.457 nan 8.250 nan 0.000 0.440 185 G N 0.289 109.048 108.800 -0.068 0.000 2.650 185 G HA2 -0.116 3.841 3.960 -0.006 0.000 0.214 185 G HA3 -0.116 3.841 3.960 -0.006 0.000 0.214 185 G C 1.671 176.504 174.900 -0.112 0.000 1.136 185 G CA 0.910 45.967 45.100 -0.072 0.000 0.789 185 G HN 0.599 nan 8.290 nan 0.000 0.536 186 K N -0.624 119.663 120.400 -0.188 0.000 2.026 186 K HA -0.059 4.258 4.320 -0.006 0.000 0.208 186 K C 1.623 177.964 176.600 -0.431 0.000 1.048 186 K CA 1.285 57.346 56.287 -0.378 0.000 0.929 186 K CB -0.188 31.963 32.500 -0.582 0.000 0.713 186 K HN 0.498 nan 8.250 nan 0.000 0.439 187 Y N -2.538 117.742 120.300 -0.034 0.000 2.535 187 Y HA 0.122 4.668 4.550 -0.006 0.000 0.264 187 Y C 0.308 176.159 175.900 -0.081 0.000 1.087 187 Y CA 0.237 58.307 58.100 -0.050 0.000 1.285 187 Y CB 0.411 38.838 38.460 -0.054 0.000 1.200 187 Y HN 0.328 nan 8.280 nan 0.000 0.514 188 H N 0.860 119.949 119.070 0.032 0.000 2.861 188 H HA -0.153 4.400 4.556 -0.006 0.000 0.319 188 H C -0.062 175.226 175.328 -0.067 0.000 0.994 188 H CA 0.181 56.215 56.048 -0.023 0.000 1.032 188 H CB -2.688 27.066 29.762 -0.014 0.000 1.615 188 H HN 0.399 nan 8.280 nan 0.000 0.357 189 I N 1.982 122.469 120.570 -0.137 0.000 2.533 189 I HA 0.091 4.258 4.170 -0.006 0.000 0.284 189 I C 1.685 177.713 176.117 -0.149 0.000 1.109 189 I CA 0.764 61.923 61.300 -0.236 0.000 1.412 189 I CB 1.394 39.167 38.000 -0.378 0.000 1.396 189 I HN 0.843 nan 8.210 nan 0.000 0.543 190 E N 5.161 125.276 120.200 -0.141 0.000 2.072 190 E HA -0.130 4.217 4.350 -0.006 0.000 0.191 190 E C 0.467 176.909 176.600 -0.262 0.000 0.985 190 E CA 1.155 57.466 56.400 -0.149 0.000 0.801 190 E CB 0.285 29.920 29.700 -0.108 0.000 0.750 190 E HN 0.603 nan 8.360 nan 0.000 0.452 191 N N -0.284 118.213 118.700 -0.338 0.000 2.549 191 N HA 0.006 4.743 4.740 -0.006 0.000 0.290 191 N C -0.206 175.257 175.510 -0.079 0.000 1.122 191 N CA -0.102 52.739 53.050 -0.349 0.000 0.885 191 N CB 1.237 39.177 38.487 -0.912 0.000 1.455 191 N HN -0.018 nan 8.380 nan 0.000 0.521 192 E N 2.151 122.345 120.200 -0.009 0.000 2.077 192 E HA -0.140 4.206 4.350 -0.006 0.000 0.193 192 E C 0.735 177.426 176.600 0.152 0.000 0.989 192 E CA 1.196 57.657 56.400 0.101 0.000 0.800 192 E CB 0.161 29.902 29.700 0.068 0.000 0.746 192 E HN 0.581 nan 8.360 nan 0.000 0.452 193 N N 0.728 119.486 118.700 0.097 0.000 2.120 193 N HA -0.150 4.587 4.740 -0.006 0.000 0.188 193 N C 1.708 177.303 175.510 0.142 0.000 1.024 193 N CA 0.757 53.866 53.050 0.099 0.000 0.852 193 N CB -0.618 37.920 38.487 0.085 0.000 1.003 193 N HN 0.142 nan 8.380 nan 0.000 0.424 194 F N 0.742 120.722 119.950 0.050 0.000 2.146 194 F HA -0.133 4.391 4.527 -0.006 0.000 0.298 194 F C 2.192 178.108 175.800 0.193 0.000 1.096 194 F CA 0.848 58.919 58.000 0.118 0.000 1.275 194 F CB -0.341 38.729 39.000 0.116 0.000 1.008 194 F HN -0.071 nan 8.300 nan 0.000 0.480 195 F N 1.550 121.566 119.950 0.111 0.000 2.095 195 F HA -0.224 4.300 4.527 -0.006 0.000 0.298 195 F C 2.134 177.953 175.800 0.032 0.000 1.104 195 F CA 2.128 60.168 58.000 0.068 0.000 1.232 195 F CB -0.908 38.129 39.000 0.061 0.000 0.987 195 F HN -0.061 nan 8.300 nan 0.000 0.475 196 D N 0.461 120.819 120.400 -0.070 0.000 2.104 196 D HA -0.184 4.453 4.640 -0.006 0.000 0.194 196 D C 1.925 178.104 176.300 -0.202 0.000 0.994 196 D CA 1.704 55.583 54.000 -0.203 0.000 0.830 196 D CB -0.561 40.181 40.800 -0.096 0.000 0.959 196 D HN 0.340 nan 8.370 nan 0.000 0.452 197 D N -0.407 119.898 120.400 -0.157 0.000 2.117 197 D HA -0.140 4.496 4.640 -0.006 0.000 0.197 197 D C 1.884 178.066 176.300 -0.197 0.000 0.987 197 D CA 0.382 54.281 54.000 -0.168 0.000 0.829 197 D CB -0.499 40.206 40.800 -0.158 0.000 0.961 197 D HN 0.207 nan 8.370 nan 0.000 0.460 198 F N 1.324 121.002 119.950 -0.454 0.000 2.102 198 F HA -0.115 4.408 4.527 -0.006 0.000 0.298 198 F C 2.199 177.863 175.800 -0.227 0.000 1.105 198 F CA 1.081 58.871 58.000 -0.349 0.000 1.239 198 F CB -0.198 38.597 39.000 -0.342 0.000 0.991 198 F HN -0.128 nan 8.300 nan 0.000 0.474 199 L N -0.066 121.070 121.223 -0.146 0.000 2.042 199 L HA -0.246 4.090 4.340 -0.006 0.000 0.210 199 L C 2.714 179.542 176.870 -0.070 0.000 1.076 199 L CA 1.710 56.473 54.840 -0.128 0.000 0.749 199 L CB -0.746 41.125 42.059 -0.313 0.000 0.893 199 L HN 0.129 nan 8.230 nan 0.000 0.432 200 R N 0.219 120.637 120.500 -0.138 0.000 2.083 200 R HA -0.210 4.127 4.340 -0.006 0.000 0.237 200 R C 2.346 178.585 176.300 -0.102 0.000 1.137 200 R CA 1.664 57.702 56.100 -0.104 0.000 0.951 200 R CB -0.266 29.965 30.300 -0.114 0.000 0.851 200 R HN 0.351 nan 8.270 nan 0.000 0.434 201 A N 1.624 124.351 122.820 -0.154 0.000 1.877 201 A HA -0.172 4.144 4.320 -0.006 0.000 0.216 201 A C 2.206 179.689 177.584 -0.168 0.000 1.186 201 A CA 1.808 53.757 52.037 -0.146 0.000 0.620 201 A CB -0.747 18.146 19.000 -0.179 0.000 0.822 201 A HN 0.610 nan 8.150 nan 0.000 0.443 202 I N -5.064 115.304 120.570 -0.337 0.000 2.353 202 I HA -0.041 4.126 4.170 -0.006 0.000 0.248 202 I C 1.896 177.791 176.117 -0.369 0.000 1.119 202 I CA 1.407 62.460 61.300 -0.411 0.000 1.417 202 I CB -0.450 37.157 38.000 -0.655 0.000 1.078 202 I HN 0.088 nan 8.210 nan 0.000 0.421 203 F N 1.563 121.415 119.950 -0.163 0.000 2.802 203 F HA 0.107 4.631 4.527 -0.005 0.000 0.300 203 F C 2.342 178.038 175.800 -0.174 0.000 1.168 203 F CA 0.647 58.562 58.000 -0.141 0.000 1.433 203 F CB -0.500 38.402 39.000 -0.162 0.000 1.115 203 F HN 0.133 nan 8.300 nan 0.000 0.582 204 Q N -0.981 118.750 119.800 -0.113 0.000 2.436 204 Q HA -0.079 4.258 4.340 -0.006 0.000 0.209 204 Q C -0.195 175.388 176.000 -0.694 0.000 0.965 204 Q CA 0.950 56.538 55.803 -0.359 0.000 0.910 204 Q CB -0.058 28.440 28.738 -0.400 0.000 0.980 204 Q HN 0.509 nan 8.270 nan 0.000 0.491 205 H N -1.466 117.565 119.070 -0.065 0.000 2.597 205 H HA 0.134 4.687 4.556 -0.006 0.000 0.225 205 H C 0.279 175.564 175.328 -0.071 0.000 1.422 205 H CA -0.403 55.608 56.048 -0.062 0.000 1.335 205 H CB 0.443 30.161 29.762 -0.073 0.000 1.783 205 H HN 0.089 nan 8.280 nan 0.000 0.513 206 R N -0.318 120.194 120.500 0.019 0.000 2.193 206 R HA -0.083 4.253 4.340 -0.006 0.000 0.229 206 R C 0.966 177.353 176.300 0.146 0.000 1.110 206 R CA 1.656 57.783 56.100 0.045 0.000 0.988 206 R CB -0.152 30.257 30.300 0.181 0.000 0.871 206 R HN 0.189 nan 8.270 nan 0.000 0.458 207 N N 0.000 118.757 118.700 0.095 0.000 2.280 207 N HA 0.068 4.804 4.740 -0.006 0.000 0.192 207 N C -0.648 174.946 175.510 0.140 0.000 1.109 207 N CA 0.008 53.149 53.050 0.152 0.000 0.855 207 N CB 0.396 38.899 38.487 0.025 0.000 0.974 207 N HN 0.212 nan 8.380 nan 0.000 0.482 208 K N -0.023 120.429 120.400 0.086 0.000 2.109 208 K HA 0.239 4.556 4.320 -0.006 0.000 0.243 208 K C 0.234 176.836 176.600 0.003 0.000 1.006 208 K CA -0.603 55.704 56.287 0.033 0.000 0.917 208 K CB 1.020 33.520 32.500 -0.001 0.000 1.081 208 K HN 0.148 nan 8.250 nan 0.000 0.468 209 S N -0.356 115.328 115.700 -0.026 0.000 2.576 209 S HA -0.015 4.452 4.470 -0.006 0.000 0.272 209 S C 1.493 176.043 174.600 -0.084 0.000 1.352 209 S CA -0.785 57.384 58.200 -0.051 0.000 1.021 209 S CB 0.746 63.914 63.200 -0.053 0.000 0.887 209 S HN 0.350 nan 8.310 nan 0.000 0.542 210 V N 2.357 122.213 119.914 -0.097 0.000 2.324 210 V HA -0.226 3.891 4.120 -0.006 0.000 0.250 210 V C 2.891 178.905 176.094 -0.134 0.000 1.060 210 V CA 2.451 64.671 62.300 -0.133 0.000 1.042 210 V CB -1.169 30.605 31.823 -0.082 0.000 0.650 210 V HN 0.972 nan 8.190 nan 0.000 0.450 211 R N 0.224 120.663 120.500 -0.101 0.000 2.080 211 R HA -0.217 4.120 4.340 -0.006 0.000 0.236 211 R C 2.429 178.668 176.300 -0.101 0.000 1.137 211 R CA 2.040 58.083 56.100 -0.096 0.000 0.943 211 R CB -0.216 30.038 30.300 -0.076 0.000 0.846 211 R HN 0.476 nan 8.270 nan 0.000 0.431 212 K N -0.371 119.968 120.400 -0.101 0.000 2.148 212 K HA -0.054 4.263 4.320 -0.006 0.000 0.204 212 K C 2.081 178.572 176.600 -0.183 0.000 1.050 212 K CA 1.090 57.306 56.287 -0.119 0.000 0.942 212 K CB -0.065 32.376 32.500 -0.100 0.000 0.724 212 K HN 0.242 nan 8.250 nan 0.000 0.446 213 A N 1.532 124.249 122.820 -0.173 0.000 1.902 213 A HA -0.136 4.181 4.320 -0.006 0.000 0.217 213 A C 2.104 179.588 177.584 -0.166 0.000 1.181 213 A CA 1.252 53.177 52.037 -0.186 0.000 0.623 213 A CB -0.607 18.326 19.000 -0.112 0.000 0.818 213 A HN 0.155 nan 8.150 nan 0.000 0.443 214 L N -0.719 120.411 121.223 -0.155 0.000 2.093 214 L HA -0.143 4.193 4.340 -0.006 0.000 0.208 214 L C 2.435 179.278 176.870 -0.045 0.000 1.085 214 L CA 0.978 55.756 54.840 -0.104 0.000 0.755 214 L CB -0.431 41.564 42.059 -0.106 0.000 0.904 214 L HN 0.389 nan 8.230 nan 0.000 0.435 215 I N -0.316 120.210 120.570 -0.074 0.000 2.202 215 I HA -0.277 3.890 4.170 -0.006 0.000 0.242 215 I C 2.063 178.136 176.117 -0.074 0.000 1.091 215 I CA 1.197 62.467 61.300 -0.050 0.000 1.368 215 I CB -0.350 37.615 38.000 -0.058 0.000 1.058 215 I HN 0.207 nan 8.210 nan 0.000 0.410 216 D N 0.444 120.734 120.400 -0.183 0.000 2.149 216 D HA -0.130 4.507 4.640 -0.006 0.000 0.198 216 D C 1.791 178.050 176.300 -0.068 0.000 0.990 216 D CA 1.277 55.134 54.000 -0.238 0.000 0.839 216 D CB -0.090 40.282 40.800 -0.713 0.000 0.948 216 D HN 0.110 nan 8.370 nan 0.000 0.460 217 S N -0.431 115.261 115.700 -0.013 0.000 2.573 217 S HA 0.034 4.500 4.470 -0.006 0.000 0.244 217 S C 1.696 176.332 174.600 0.059 0.000 0.984 217 S CA 0.042 58.294 58.200 0.087 0.000 1.001 217 S CB 0.191 63.467 63.200 0.127 0.000 0.788 217 S HN 0.267 nan 8.310 nan 0.000 0.456 218 S N 2.442 118.181 115.700 0.064 0.000 2.400 218 S HA -0.142 4.325 4.470 -0.006 0.000 0.232 218 S C 1.597 176.278 174.600 0.135 0.000 1.025 218 S CA 0.932 59.210 58.200 0.130 0.000 0.993 218 S CB -0.335 62.949 63.200 0.140 0.000 0.808 218 S HN 0.471 nan 8.310 nan 0.000 0.478 219 K N 0.770 121.218 120.400 0.080 0.000 2.362 219 K HA 0.026 4.343 4.320 -0.006 0.000 0.200 219 K C 1.953 178.568 176.600 0.024 0.000 1.046 219 K CA 0.999 57.314 56.287 0.047 0.000 0.952 219 K CB -0.090 32.429 32.500 0.031 0.000 0.753 219 K HN 0.426 nan 8.250 nan 0.000 0.466 220 E N 0.600 120.818 120.200 0.030 0.000 2.268 220 E HA -0.088 4.259 4.350 -0.006 0.000 0.195 220 E C 1.366 177.969 176.600 0.006 0.000 0.995 220 E CA 0.830 57.232 56.400 0.004 0.000 0.836 220 E CB 0.181 29.873 29.700 -0.014 0.000 0.763 220 E HN 0.347 nan 8.360 nan 0.000 0.491 221 L N 0.785 122.043 121.223 0.058 0.000 2.769 221 L HA 0.137 4.473 4.340 -0.006 0.000 0.240 221 L C -0.248 176.585 176.870 -0.061 0.000 1.163 221 L CA -0.160 54.740 54.840 0.100 0.000 0.962 221 L CB -0.005 42.234 42.059 0.300 0.000 1.258 221 L HN -0.038 nan 8.230 nan 0.000 0.513 222 N N -1.004 117.632 118.700 -0.106 0.000 2.776 222 N HA -0.220 4.516 4.740 -0.006 0.000 0.249 222 N C -0.961 174.287 175.510 -0.436 0.000 1.111 222 N CA 0.966 53.868 53.050 -0.247 0.000 0.711 222 N CB -1.696 36.618 38.487 -0.287 0.000 1.065 222 N HN 0.294 nan 8.380 nan 0.000 0.556 223 Y N 0.517 120.849 120.300 0.053 0.000 2.524 223 Y HA 0.421 4.968 4.550 -0.006 0.000 0.344 223 Y C 0.992 176.919 175.900 0.044 0.000 1.012 223 Y CA -1.266 56.867 58.100 0.054 0.000 1.068 223 Y CB 1.029 39.537 38.460 0.081 0.000 1.249 223 Y HN 0.105 nan 8.280 nan 0.000 0.468 224 N N 0.018 118.844 118.700 0.210 0.000 2.408 224 N HA 0.290 5.027 4.740 -0.006 0.000 0.260 224 N C 0.814 176.396 175.510 0.120 0.000 1.242 224 N CA 0.030 53.155 53.050 0.125 0.000 0.959 224 N CB 0.639 39.178 38.487 0.086 0.000 1.201 224 N HN 0.679 nan 8.380 nan 0.000 0.511 225 K N -0.034 120.410 120.400 0.074 0.000 2.147 225 K HA -0.136 4.180 4.320 -0.006 0.000 0.205 225 K C 1.283 177.910 176.600 0.045 0.000 1.049 225 K CA 1.951 58.269 56.287 0.052 0.000 0.936 225 K CB -1.146 31.369 32.500 0.025 0.000 0.722 225 K HN 0.737 nan 8.250 nan 0.000 0.446 226 D N 0.344 120.772 120.400 0.047 0.000 2.097 226 D HA -0.114 4.522 4.640 -0.006 0.000 0.197 226 D C 1.924 178.251 176.300 0.045 0.000 0.984 226 D CA 1.242 55.265 54.000 0.039 0.000 0.826 226 D CB -0.247 40.575 40.800 0.037 0.000 0.973 226 D HN 0.673 nan 8.370 nan 0.000 0.460 227 E N 0.011 120.251 120.200 0.067 0.000 2.070 227 E HA -0.224 4.123 4.350 -0.006 0.000 0.197 227 E C 1.966 178.570 176.600 0.007 0.000 1.004 227 E CA 1.132 57.569 56.400 0.062 0.000 0.805 227 E CB -0.113 29.676 29.700 0.150 0.000 0.744 227 E HN 0.086 nan 8.360 nan 0.000 0.451 228 M N 1.255 120.873 119.600 0.030 0.000 2.132 228 M HA -0.153 4.323 4.480 -0.006 0.000 0.263 228 M C 1.973 178.288 176.300 0.024 0.000 1.065 228 M CA 1.689 56.995 55.300 0.010 0.000 1.122 228 M CB -0.076 32.570 32.600 0.077 0.000 1.365 228 M HN -0.161 nan 8.290 nan 0.000 0.411 229 K N -0.210 120.204 120.400 0.023 0.000 2.032 229 K HA -0.225 4.092 4.320 -0.006 0.000 0.209 229 K C 1.950 178.566 176.600 0.026 0.000 1.048 229 K CA 1.834 58.130 56.287 0.016 0.000 0.927 229 K CB -0.075 32.431 32.500 0.011 0.000 0.712 229 K HN 0.373 nan 8.250 nan 0.000 0.441 230 K N 0.317 120.737 120.400 0.033 0.000 2.057 230 K HA -0.077 4.240 4.320 -0.006 0.000 0.206 230 K C 2.148 178.796 176.600 0.081 0.000 1.050 230 K CA 1.411 57.726 56.287 0.048 0.000 0.935 230 K CB -0.120 32.406 32.500 0.044 0.000 0.715 230 K HN 0.164 nan 8.250 nan 0.000 0.439 231 I N 1.264 121.882 120.570 0.079 0.000 2.163 231 I HA -0.330 3.836 4.170 -0.006 0.000 0.243 231 I C 2.146 178.373 176.117 0.184 0.000 1.085 231 I CA 1.424 62.825 61.300 0.168 0.000 1.347 231 I CB -0.217 37.826 38.000 0.073 0.000 1.044 231 I HN 0.143 nan 8.210 nan 0.000 0.408 232 L N -0.019 121.266 121.223 0.104 0.000 2.141 232 L HA -0.185 4.151 4.340 -0.006 0.000 0.209 232 L C 2.417 179.309 176.870 0.037 0.000 1.094 232 L CA 1.179 56.058 54.840 0.065 0.000 0.763 232 L CB -0.565 41.497 42.059 0.004 0.000 0.908 232 L HN 0.258 nan 8.230 nan 0.000 0.437 233 E N 0.224 120.447 120.200 0.038 0.000 2.038 233 E HA -0.237 4.110 4.350 -0.006 0.000 0.195 233 E C 1.757 178.379 176.600 0.037 0.000 1.000 233 E CA 1.588 58.002 56.400 0.023 0.000 0.803 233 E CB -0.029 29.689 29.700 0.030 0.000 0.750 233 E HN 0.444 nan 8.360 nan 0.000 0.448 234 D N 0.031 120.493 120.400 0.103 0.000 2.117 234 D HA -0.146 4.490 4.640 -0.006 0.000 0.197 234 D C 1.640 177.988 176.300 0.079 0.000 0.987 234 D CA 0.654 54.758 54.000 0.174 0.000 0.829 234 D CB -0.329 40.689 40.800 0.363 0.000 0.961 234 D HN 0.062 nan 8.370 nan 0.000 0.460 235 F N 1.559 121.279 119.950 -0.384 0.000 2.095 235 F HA -0.116 4.408 4.527 -0.006 0.000 0.298 235 F C 2.158 177.734 175.800 -0.372 0.000 1.104 235 F CA 0.836 58.338 58.000 -0.830 0.000 1.232 235 F CB -0.723 37.775 39.000 -0.838 0.000 0.987 235 F HN -0.064 nan 8.300 nan 0.000 0.475 236 L N 0.477 121.528 121.223 -0.287 0.000 2.191 236 L HA -0.224 4.113 4.340 -0.006 0.000 0.212 236 L C 1.662 178.403 176.870 -0.216 0.000 1.103 236 L CA 1.658 56.315 54.840 -0.306 0.000 0.769 236 L CB -0.668 41.289 42.059 -0.170 0.000 0.908 236 L HN 0.058 nan 8.230 nan 0.000 0.438 237 N N -0.456 118.169 118.700 -0.124 0.000 2.521 237 N HA -0.085 4.652 4.740 -0.006 0.000 0.188 237 N C 1.689 177.166 175.510 -0.055 0.000 1.146 237 N CA 1.226 54.237 53.050 -0.064 0.000 0.893 237 N CB -0.164 38.319 38.487 -0.006 0.000 0.975 237 N HN 0.602 nan 8.380 nan 0.000 0.451 238 T N -1.509 112.985 114.554 -0.100 0.000 2.770 238 T HA -0.067 4.280 4.350 -0.006 0.000 0.263 238 T C 0.699 175.357 174.700 -0.069 0.000 1.039 238 T CA 0.678 62.753 62.100 -0.042 0.000 1.142 238 T CB -0.155 68.710 68.868 -0.005 0.000 0.868 238 T HN 0.401 nan 8.240 nan 0.000 0.435 239 N N -0.263 118.351 118.700 -0.142 0.000 2.823 239 N HA 0.356 5.093 4.740 -0.006 0.000 0.251 239 N C 0.646 176.075 175.510 -0.134 0.000 1.392 239 N CA -0.173 52.812 53.050 -0.108 0.000 0.864 239 N CB 1.078 39.519 38.487 -0.078 0.000 1.481 239 N HN -0.001 nan 8.380 nan 0.000 0.508 240 S N -0.585 115.058 115.700 -0.094 0.000 2.399 240 S HA -0.146 4.320 4.470 -0.006 0.000 0.231 240 S C 1.071 175.611 174.600 -0.100 0.000 1.022 240 S CA 1.136 59.282 58.200 -0.090 0.000 0.983 240 S CB -0.508 62.655 63.200 -0.061 0.000 0.803 240 S HN 0.625 nan 8.310 nan 0.000 0.480 241 E N 1.447 121.590 120.200 -0.096 0.000 2.072 241 E HA 0.021 4.368 4.350 -0.006 0.000 0.191 241 E C 2.015 178.540 176.600 -0.126 0.000 0.985 241 E CA 0.952 57.300 56.400 -0.088 0.000 0.801 241 E CB -0.349 29.314 29.700 -0.061 0.000 0.750 241 E HN 0.418 nan 8.360 nan 0.000 0.452 242 I N 1.200 121.647 120.570 -0.205 0.000 2.179 242 I HA -0.261 3.906 4.170 -0.006 0.000 0.242 242 I C 2.276 178.222 176.117 -0.285 0.000 1.088 242 I CA 1.345 62.446 61.300 -0.331 0.000 1.357 242 I CB -1.009 36.582 38.000 -0.682 0.000 1.051 242 I HN 0.176 nan 8.210 nan 0.000 0.409 243 K N 1.149 121.402 120.400 -0.244 0.000 2.020 243 K HA -0.239 4.077 4.320 -0.006 0.000 0.212 243 K C 1.808 178.333 176.600 -0.125 0.000 1.050 243 K CA 1.881 58.063 56.287 -0.176 0.000 0.929 243 K CB -0.064 32.354 32.500 -0.137 0.000 0.714 243 K HN 0.291 nan 8.250 nan 0.000 0.443 244 N N 0.954 119.591 118.700 -0.106 0.000 2.188 244 N HA -0.119 4.618 4.740 -0.006 0.000 0.184 244 N C 1.976 177.443 175.510 -0.071 0.000 1.018 244 N CA 0.983 53.986 53.050 -0.078 0.000 0.858 244 N CB -0.249 38.199 38.487 -0.065 0.000 0.989 244 N HN 0.218 nan 8.380 nan 0.000 0.426 245 L N 0.997 122.176 121.223 -0.074 0.000 2.027 245 L HA -0.062 4.275 4.340 -0.006 0.000 0.206 245 L C 2.247 179.090 176.870 -0.045 0.000 1.074 245 L CA 0.916 55.728 54.840 -0.047 0.000 0.745 245 L CB -0.544 41.501 42.059 -0.024 0.000 0.898 245 L HN 0.169 nan 8.230 nan 0.000 0.433 246 I N -2.949 117.580 120.570 -0.068 0.000 2.830 246 I HA -0.118 4.048 4.170 -0.006 0.000 0.263 246 I C 1.681 177.757 176.117 -0.068 0.000 1.230 246 I CA 1.237 62.501 61.300 -0.060 0.000 1.480 246 I CB -0.372 37.583 38.000 -0.077 0.000 1.095 246 I HN 0.207 nan 8.210 nan 0.000 0.455 247 N N 1.139 119.797 118.700 -0.070 0.000 2.422 247 N HA 0.003 4.740 4.740 -0.006 0.000 0.181 247 N C 0.580 176.054 175.510 -0.059 0.000 1.080 247 N CA 0.407 53.419 53.050 -0.063 0.000 0.893 247 N CB -0.141 38.309 38.487 -0.062 0.000 0.973 247 N HN 0.507 nan 8.380 nan 0.000 0.456 248 E N 1.353 121.515 120.200 -0.064 0.000 2.373 248 E HA 0.130 4.477 4.350 -0.006 0.000 0.263 248 E C -0.356 176.197 176.600 -0.079 0.000 1.073 248 E CA -0.290 56.065 56.400 -0.075 0.000 0.894 248 E CB 0.658 30.309 29.700 -0.082 0.000 1.008 248 E HN -0.068 nan 8.360 nan 0.000 0.420 249 K N 2.306 122.649 120.400 -0.095 0.000 2.401 249 K HA 0.030 4.346 4.320 -0.006 0.000 0.278 249 K C 1.022 177.563 176.600 -0.098 0.000 1.018 249 K CA -0.282 55.967 56.287 -0.065 0.000 0.981 249 K CB 0.753 33.229 32.500 -0.039 0.000 0.933 249 K HN 0.344 nan 8.250 nan 0.000 0.477 250 V N 3.559 123.440 119.914 -0.054 0.000 2.250 250 V HA -0.311 3.805 4.120 -0.006 0.000 0.250 250 V C 1.843 177.921 176.094 -0.026 0.000 1.060 250 V CA 2.159 64.365 62.300 -0.157 0.000 1.030 250 V CB -0.726 30.869 31.823 -0.379 0.000 0.643 250 V HN 0.840 nan 8.190 nan 0.000 0.445 251 F N 0.687 120.658 119.950 0.034 0.000 2.699 251 F HA 0.074 4.598 4.527 -0.006 0.000 0.298 251 F C 1.790 177.766 175.800 0.294 0.000 1.154 251 F CA 0.906 59.102 58.000 0.327 0.000 1.457 251 F CB -0.672 38.518 39.000 0.316 0.000 1.106 251 F HN 0.027 nan 8.300 nan 0.000 0.585 252 K N 0.764 120.829 120.400 -0.559 0.000 2.379 252 K HA 0.250 4.567 4.320 -0.006 0.000 0.194 252 K C 0.442 176.917 176.600 -0.207 0.000 1.031 252 K CA -0.055 55.915 56.287 -0.528 0.000 1.037 252 K CB 0.227 32.363 32.500 -0.608 0.000 0.824 252 K HN 0.290 nan 8.250 nan 0.000 0.516 253 L N 2.481 123.675 121.223 -0.048 0.000 2.380 253 L HA 0.065 4.401 4.340 -0.006 0.000 0.273 253 L C 0.770 177.699 176.870 0.099 0.000 1.138 253 L CA -0.426 54.430 54.840 0.027 0.000 0.832 253 L CB 0.997 43.100 42.059 0.073 0.000 1.124 253 L HN 0.153 nan 8.230 nan 0.000 0.454 254 S N 1.822 117.543 115.700 0.036 0.000 2.589 254 S HA 0.114 4.580 4.470 -0.006 0.000 0.265 254 S C 1.218 175.887 174.600 0.116 0.000 1.342 254 S CA -0.937 57.288 58.200 0.040 0.000 1.005 254 S CB 1.409 64.614 63.200 0.009 0.000 0.909 254 S HN 0.349 nan 8.310 nan 0.000 0.555 255 V N 2.173 122.144 119.914 0.094 0.000 2.282 255 V HA -0.223 3.894 4.120 -0.006 0.000 0.249 255 V C 2.755 178.669 176.094 -0.300 0.000 1.057 255 V CA 2.451 64.715 62.300 -0.059 0.000 1.032 255 V CB -1.136 30.568 31.823 -0.199 0.000 0.645 255 V HN 1.053 nan 8.190 nan 0.000 0.447 256 K N -0.121 120.077 120.400 -0.337 0.000 2.044 256 K HA -0.280 4.037 4.320 -0.006 0.000 0.210 256 K C 1.846 178.439 176.600 -0.012 0.000 1.049 256 K CA 2.292 58.492 56.287 -0.145 0.000 0.927 256 K CB -0.288 32.310 32.500 0.163 0.000 0.713 256 K HN 0.459 nan 8.250 nan 0.000 0.443 257 D N 0.392 120.807 120.400 0.026 0.000 2.144 257 D HA -0.100 4.536 4.640 -0.006 0.000 0.200 257 D C 1.937 178.298 176.300 0.100 0.000 0.978 257 D CA 1.039 55.075 54.000 0.060 0.000 0.833 257 D CB -0.061 40.769 40.800 0.050 0.000 0.961 257 D HN 0.315 nan 8.370 nan 0.000 0.470 258 I N 0.293 120.948 120.570 0.141 0.000 2.252 258 I HA -0.215 3.951 4.170 -0.006 0.000 0.245 258 I C 2.383 178.650 176.117 0.249 0.000 1.102 258 I CA 0.513 61.965 61.300 0.254 0.000 1.385 258 I CB -0.158 38.046 38.000 0.340 0.000 1.064 258 I HN -0.121 nan 8.210 nan 0.000 0.414 259 V N 1.206 121.211 119.914 0.152 0.000 2.255 259 V HA -0.309 3.808 4.120 -0.006 0.000 0.247 259 V C 2.216 178.332 176.094 0.036 0.000 1.051 259 V CA 2.126 64.446 62.300 0.033 0.000 1.018 259 V CB -0.895 30.845 31.823 -0.139 0.000 0.641 259 V HN 0.440 nan 8.190 nan 0.000 0.445 260 N N -0.065 118.668 118.700 0.055 0.000 2.069 260 N HA -0.152 4.585 4.740 -0.006 0.000 0.191 260 N C 1.624 177.189 175.510 0.091 0.000 1.031 260 N CA 1.406 54.499 53.050 0.071 0.000 0.852 260 N CB -0.624 37.906 38.487 0.072 0.000 1.018 260 N HN 0.375 nan 8.380 nan 0.000 0.423 261 L N 1.094 122.374 121.223 0.096 0.000 2.017 261 L HA -0.151 4.186 4.340 -0.006 0.000 0.208 261 L C 2.289 179.184 176.870 0.041 0.000 1.073 261 L CA 1.805 56.720 54.840 0.125 0.000 0.745 261 L CB -1.097 41.059 42.059 0.163 0.000 0.894 261 L HN 0.282 nan 8.230 nan 0.000 0.432 262 S N -0.965 114.619 115.700 -0.194 0.000 2.368 262 S HA -0.166 4.300 4.470 -0.006 0.000 0.224 262 S C 1.878 176.538 174.600 0.100 0.000 1.029 262 S CA 1.130 59.104 58.200 -0.377 0.000 0.988 262 S CB -0.897 62.079 63.200 -0.373 0.000 0.838 262 S HN 0.516 nan 8.310 nan 0.000 0.462 263 N N 2.010 120.767 118.700 0.096 0.000 2.069 263 N HA -0.080 4.657 4.740 -0.006 0.000 0.191 263 N C 1.811 177.423 175.510 0.171 0.000 1.031 263 N CA 1.737 54.855 53.050 0.114 0.000 0.852 263 N CB -0.499 38.029 38.487 0.067 0.000 1.018 263 N HN 0.631 nan 8.380 nan 0.000 0.423 264 E N -0.524 119.803 120.200 0.212 0.000 2.106 264 E HA -0.133 4.213 4.350 -0.006 0.000 0.192 264 E C 1.588 178.409 176.600 0.369 0.000 0.984 264 E CA 0.469 57.054 56.400 0.308 0.000 0.806 264 E CB -0.208 29.704 29.700 0.353 0.000 0.750 264 E HN 0.261 nan 8.360 nan 0.000 0.458 265 F N 0.969 120.946 119.950 0.045 0.000 2.146 265 F HA -0.205 4.319 4.527 -0.006 0.000 0.298 265 F C 2.202 177.852 175.800 -0.252 0.000 1.096 265 F CA 0.933 58.713 58.000 -0.366 0.000 1.275 265 F CB -0.711 38.147 39.000 -0.237 0.000 1.008 265 F HN -0.002 nan 8.300 nan 0.000 0.480 266 Y N 1.217 121.255 120.300 -0.437 0.000 2.097 266 Y HA -0.243 4.304 4.550 -0.006 0.000 0.282 266 Y C 2.651 178.294 175.900 -0.428 0.000 1.152 266 Y CA 2.244 59.832 58.100 -0.853 0.000 1.136 266 Y CB -0.571 37.461 38.460 -0.713 0.000 0.975 266 Y HN -0.059 nan 8.280 nan 0.000 0.498 267 R N -1.034 119.372 120.500 -0.156 0.000 2.105 267 R HA -0.205 4.131 4.340 -0.006 0.000 0.239 267 R C 2.253 178.466 176.300 -0.145 0.000 1.135 267 R CA 1.737 57.754 56.100 -0.139 0.000 0.967 267 R CB -0.867 29.466 30.300 0.055 0.000 0.861 267 R HN 0.450 nan 8.270 nan 0.000 0.442 268 F N 1.524 121.361 119.950 -0.188 0.000 2.102 268 F HA -0.167 4.357 4.527 -0.006 0.000 0.298 268 F C 1.928 177.568 175.800 -0.266 0.000 1.105 268 F CA 1.474 59.392 58.000 -0.138 0.000 1.239 268 F CB -0.208 38.754 39.000 -0.063 0.000 0.991 268 F HN -0.116 nan 8.300 nan 0.000 0.474 269 L N -0.171 120.813 121.223 -0.398 0.000 2.093 269 L HA -0.193 4.143 4.340 -0.006 0.000 0.208 269 L C 2.553 179.146 176.870 -0.461 0.000 1.085 269 L CA 0.858 55.410 54.840 -0.479 0.000 0.755 269 L CB -0.772 40.973 42.059 -0.523 0.000 0.904 269 L HN 0.181 nan 8.230 nan 0.000 0.435 270 Q N -0.033 119.434 119.800 -0.555 0.000 2.167 270 Q HA -0.163 4.174 4.340 -0.006 0.000 0.202 270 Q C 2.312 178.114 176.000 -0.329 0.000 0.970 270 Q CA 1.754 57.272 55.803 -0.475 0.000 0.855 270 Q CB -0.800 27.558 28.738 -0.634 0.000 0.911 270 Q HN 0.745 nan 8.270 nan 0.000 0.438 271 N N 0.808 119.309 118.700 -0.331 0.000 2.270 271 N HA -0.083 4.654 4.740 -0.006 0.000 0.181 271 N C 1.497 176.833 175.510 -0.290 0.000 1.016 271 N CA 1.326 54.218 53.050 -0.264 0.000 0.870 271 N CB -0.510 37.840 38.487 -0.229 0.000 0.979 271 N HN 0.402 nan 8.380 nan 0.000 0.431 272 R N 0.000 120.260 120.500 -0.400 0.000 2.786 272 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 272 R CA 0.000 55.887 56.100 -0.356 0.000 0.921 272 R CB 0.000 29.989 30.300 -0.518 0.000 0.687 272 R HN 0.000 nan 8.270 nan 0.000 0.535