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 2e7j_1_A DATA FIRST_RESID 8 DATA SEQUENCE DFINIDPLQT GGKLTEEARQ ALLEWXXXXX XXXXXXXXXX XXXXXPPIHD DATA SEQUENCE FIHNQLPKFL GCDVARVTNG AREAKFAVMH SLAKKDAWVV MDENCHYSSY DATA SEQUENCE VAAERAGLNI ALVPKTDYPD YAITPENFAQ TIEETKKRGE VVLALITYPD DATA SEQUENCE GNYGNLPDVK KIAKVCSEYD VPLLVNGAYA IGRMPVSLKE IGADFIVGSG DATA SEQUENCE HKSMAASGPI GVMGMKEEWA EIVLRRSEKY KNKEVELLGC TARGATIITL DATA SEQUENCE MASFPHVRER IKRWDEEVEK ARRFAAEMEK LGIKQLGDNP HNHDLMFFHA DATA SEQUENCE EVLYEISKKA KGGRFFLYRE LKSRKIHGIK PGLTRYFKLS TYGLSDEEVD DATA SEQUENCE YVLNAFKEII EKYS 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.485 176.300 0.309 0.000 2.045 8 D CA 0.000 54.100 54.000 0.167 0.000 0.868 8 D CB 0.000 40.846 40.800 0.076 0.000 0.688 9 F N 0.630 120.576 119.950 -0.008 0.000 2.593 9 F HA 0.555 5.079 4.527 -0.005 0.000 0.320 9 F C 0.152 175.956 175.800 0.007 0.000 1.060 9 F CA -0.810 57.195 58.000 0.008 0.000 0.940 9 F CB 1.668 40.697 39.000 0.049 0.000 1.268 9 F HN 0.198 nan 8.300 nan 0.000 0.475 10 I N 2.815 123.454 120.570 0.114 0.000 2.301 10 I HA 0.145 4.312 4.170 -0.005 0.000 0.292 10 I C -0.489 175.742 176.117 0.189 0.000 1.046 10 I CA -0.424 60.919 61.300 0.072 0.000 1.282 10 I CB 0.616 38.590 38.000 -0.044 0.000 1.409 10 I HN 0.430 nan 8.210 nan 0.000 0.484 11 N N 7.514 126.333 118.700 0.198 0.000 2.434 11 N HA 0.265 5.002 4.740 -0.005 0.000 0.272 11 N C -0.063 175.545 175.510 0.163 0.000 1.040 11 N CA -0.063 53.128 53.050 0.234 0.000 0.956 11 N CB 1.266 39.896 38.487 0.238 0.000 1.108 11 N HN 0.657 nan 8.380 nan 0.000 0.481 12 I N 1.397 122.051 120.570 0.139 0.000 3.817 12 I HA 0.209 4.376 4.170 -0.005 0.000 0.325 12 I C -0.536 175.643 176.117 0.104 0.000 1.550 12 I CA -0.260 61.105 61.300 0.108 0.000 1.100 12 I CB -0.017 38.042 38.000 0.099 0.000 1.216 12 I HN 0.473 nan 8.210 nan 0.000 0.481 13 D N 2.429 122.890 120.400 0.102 0.000 2.371 13 D HA 0.116 4.753 4.640 -0.005 0.000 0.256 13 D C -1.682 174.713 176.300 0.159 0.000 1.193 13 D CA -1.682 52.379 54.000 0.102 0.000 0.881 13 D CB 1.861 42.729 40.800 0.114 0.000 1.143 13 D HN 0.124 nan 8.370 nan 0.000 0.473 14 P HA -0.100 nan 4.420 nan 0.000 0.218 14 P C 1.561 179.041 177.300 0.300 0.000 1.149 14 P CA 0.439 63.662 63.100 0.206 0.000 0.817 14 P CB 0.337 32.117 31.700 0.133 0.000 0.785 15 L N -0.830 120.549 121.223 0.259 0.000 2.275 15 L HA -0.103 4.235 4.340 -0.005 0.000 0.215 15 L C 1.913 178.884 176.870 0.169 0.000 1.119 15 L CA 1.933 56.914 54.840 0.235 0.000 0.790 15 L CB -1.413 40.761 42.059 0.192 0.000 0.919 15 L HN 0.203 nan 8.230 nan 0.000 0.443 16 Q N -1.658 118.244 119.800 0.171 0.000 2.353 16 Q HA 0.002 4.340 4.340 -0.005 0.000 0.240 16 Q C 1.971 178.063 176.000 0.154 0.000 0.868 16 Q CA 0.746 56.637 55.803 0.146 0.000 0.944 16 Q CB 0.092 28.920 28.738 0.150 0.000 1.104 16 Q HN 0.498 nan 8.270 nan 0.000 0.531 17 T N -1.200 113.466 114.554 0.186 0.000 2.759 17 T HA -0.136 4.212 4.350 -0.005 0.000 0.269 17 T C 1.804 176.655 174.700 0.252 0.000 1.042 17 T CA 1.402 63.644 62.100 0.237 0.000 1.140 17 T CB -0.443 68.599 68.868 0.290 0.000 0.864 17 T HN 0.341 nan 8.240 nan 0.000 0.455 18 G N 0.099 108.952 108.800 0.088 0.000 3.042 18 G HA2 0.415 4.373 3.960 -0.005 0.000 0.212 18 G HA3 0.415 4.373 3.960 -0.005 0.000 0.212 18 G C 1.181 176.095 174.900 0.023 0.000 1.166 18 G CA 0.160 45.220 45.100 -0.067 0.000 0.767 18 G HN 0.670 nan 8.290 nan 0.000 0.546 19 G N 0.115 108.954 108.800 0.066 0.000 3.393 19 G HA2 0.200 4.157 3.960 -0.005 0.000 0.255 19 G HA3 0.200 4.157 3.960 -0.005 0.000 0.255 19 G C 0.544 175.486 174.900 0.071 0.000 1.097 19 G CA -0.471 44.666 45.100 0.062 0.000 0.780 19 G HN 0.278 nan 8.290 nan 0.000 0.540 20 K N 0.642 121.096 120.400 0.090 0.000 2.448 20 K HA 0.157 4.474 4.320 -0.005 0.000 0.278 20 K C -0.338 176.283 176.600 0.036 0.000 1.009 20 K CA -0.415 55.913 56.287 0.068 0.000 0.995 20 K CB 1.174 33.723 32.500 0.082 0.000 0.917 20 K HN -0.005 nan 8.250 nan 0.000 0.481 21 L N 2.314 123.546 121.223 0.015 0.000 2.426 21 L HA 0.033 4.371 4.340 -0.005 0.000 0.271 21 L C 0.955 177.802 176.870 -0.038 0.000 1.169 21 L CA 0.773 55.609 54.840 -0.008 0.000 0.836 21 L CB 0.957 43.010 42.059 -0.009 0.000 1.112 21 L HN 0.604 nan 8.230 nan 0.000 0.465 22 T N 1.643 116.159 114.554 -0.063 0.000 2.813 22 T HA 0.064 4.411 4.350 -0.005 0.000 0.297 22 T C 1.056 175.710 174.700 -0.076 0.000 1.036 22 T CA -0.478 61.548 62.100 -0.123 0.000 1.044 22 T CB 0.733 69.529 68.868 -0.119 0.000 0.993 22 T HN 0.663 nan 8.240 nan 0.000 0.535 23 E N 1.301 121.451 120.200 -0.083 0.000 2.028 23 E HA -0.076 4.271 4.350 -0.005 0.000 0.191 23 E C 2.087 178.673 176.600 -0.023 0.000 0.988 23 E CA 1.264 57.639 56.400 -0.041 0.000 0.799 23 E CB -0.219 29.462 29.700 -0.033 0.000 0.755 23 E HN 0.658 nan 8.360 nan 0.000 0.447 24 E N 0.923 121.109 120.200 -0.023 0.000 2.070 24 E HA -0.208 4.139 4.350 -0.005 0.000 0.197 24 E C 1.986 178.581 176.600 -0.008 0.000 1.004 24 E CA 1.622 58.019 56.400 -0.005 0.000 0.805 24 E CB -0.315 29.389 29.700 0.006 0.000 0.744 24 E HN 0.326 nan 8.360 nan 0.000 0.451 25 A N 0.682 123.490 122.820 -0.020 0.000 1.929 25 A HA -0.105 4.212 4.320 -0.005 0.000 0.216 25 A C 2.047 179.623 177.584 -0.014 0.000 1.176 25 A CA 1.086 53.109 52.037 -0.023 0.000 0.628 25 A CB -0.220 18.762 19.000 -0.030 0.000 0.816 25 A HN 0.032 nan 8.150 nan 0.000 0.444 26 R N -0.579 119.913 120.500 -0.013 0.000 2.070 26 R HA -0.170 4.167 4.340 -0.005 0.000 0.233 26 R C 2.610 178.917 176.300 0.011 0.000 1.137 26 R CA 1.694 57.793 56.100 -0.003 0.000 0.945 26 R CB -0.355 29.941 30.300 -0.006 0.000 0.845 26 R HN 0.812 nan 8.270 nan 0.000 0.430 27 Q N 0.315 120.120 119.800 0.010 0.000 2.170 27 Q HA -0.119 4.218 4.340 -0.005 0.000 0.203 27 Q C 1.727 177.746 176.000 0.032 0.000 0.976 27 Q CA 1.669 57.483 55.803 0.018 0.000 0.858 27 Q CB 0.004 28.750 28.738 0.013 0.000 0.907 27 Q HN 0.328 nan 8.270 nan 0.000 0.433 28 A N 0.996 123.832 122.820 0.028 0.000 1.970 28 A HA -0.077 4.240 4.320 -0.005 0.000 0.216 28 A C 1.961 179.592 177.584 0.079 0.000 1.170 28 A CA 0.832 52.895 52.037 0.043 0.000 0.645 28 A CB -0.467 18.543 19.000 0.017 0.000 0.816 28 A HN 0.454 nan 8.150 nan 0.000 0.447 29 L N -0.154 121.103 121.223 0.057 0.000 2.353 29 L HA -0.041 4.296 4.340 -0.005 0.000 0.220 29 L C 1.866 178.840 176.870 0.174 0.000 1.133 29 L CA 1.247 56.137 54.840 0.083 0.000 0.798 29 L CB -0.640 41.436 42.059 0.028 0.000 0.922 29 L HN 0.406 nan 8.230 nan 0.000 0.445 30 L N -1.048 120.247 121.223 0.121 0.000 1.995 30 L HA -0.089 4.248 4.340 -0.005 0.000 0.206 30 L C 2.448 179.383 176.870 0.108 0.000 1.098 30 L CA 0.967 55.868 54.840 0.102 0.000 0.762 30 L CB -1.054 41.037 42.059 0.053 0.000 0.900 30 L HN 0.146 nan 8.230 nan 0.000 0.441 31 E N 0.149 120.395 120.200 0.077 0.000 2.257 31 E HA -0.323 4.024 4.350 -0.005 0.000 0.229 31 E C 0.950 177.574 176.600 0.040 0.000 1.089 31 E CA 1.797 58.226 56.400 0.048 0.000 0.947 31 E CB -1.077 28.659 29.700 0.060 0.000 0.808 31 E HN 0.512 nan 8.360 nan 0.000 0.471 54 P HA 0.332 nan 4.420 nan 0.000 0.212 54 P C 0.850 178.230 177.300 0.133 0.000 1.816 54 P CA -0.347 62.812 63.100 0.099 0.000 0.944 54 P CB 0.119 31.878 31.700 0.099 0.000 1.896 55 I N -0.114 120.526 120.570 0.118 0.000 2.286 55 I HA -0.241 3.926 4.170 -0.005 0.000 0.248 55 I C 2.664 178.900 176.117 0.199 0.000 1.115 55 I CA 0.974 62.358 61.300 0.140 0.000 1.392 55 I CB -0.763 37.289 38.000 0.087 0.000 1.065 55 I HN 0.316 nan 8.210 nan 0.000 0.418 56 H N 1.278 120.429 119.070 0.135 0.000 2.321 56 H HA -0.233 4.320 4.556 -0.005 0.000 0.300 56 H C 1.830 177.272 175.328 0.190 0.000 1.087 56 H CA 2.378 58.545 56.048 0.198 0.000 1.319 56 H CB -0.168 29.691 29.762 0.162 0.000 1.379 56 H HN 0.349 nan 8.280 nan 0.000 0.501 57 D N 0.035 120.603 120.400 0.280 0.000 2.103 57 D HA -0.247 4.390 4.640 -0.005 0.000 0.190 57 D C 2.415 178.762 176.300 0.078 0.000 0.997 57 D CA 1.738 55.855 54.000 0.194 0.000 0.833 57 D CB -0.997 39.919 40.800 0.194 0.000 0.961 57 D HN 0.388 nan 8.370 nan 0.000 0.447 58 F N 0.700 120.617 119.950 -0.054 0.000 2.091 58 F HA -0.184 4.340 4.527 -0.004 0.000 0.299 58 F C 2.177 177.844 175.800 -0.221 0.000 1.103 58 F CA 2.212 60.116 58.000 -0.159 0.000 1.228 58 F CB -0.264 38.621 39.000 -0.192 0.000 0.984 58 F HN 0.208 nan 8.300 nan 0.000 0.477 59 I N -2.695 117.675 120.570 -0.334 0.000 2.852 59 I HA -0.079 4.088 4.170 -0.005 0.000 0.264 59 I C 1.939 177.732 176.117 -0.539 0.000 1.179 59 I CA 1.055 62.032 61.300 -0.539 0.000 1.480 59 I CB -0.669 37.080 38.000 -0.419 0.000 1.111 59 I HN 0.036 nan 8.210 nan 0.000 0.441 60 H N 1.203 120.074 119.070 -0.331 0.000 2.525 60 H HA 0.189 4.742 4.556 -0.005 0.000 0.275 60 H C 1.058 176.276 175.328 -0.184 0.000 0.984 60 H CA 0.941 56.813 56.048 -0.292 0.000 1.264 60 H CB 0.236 29.701 29.762 -0.494 0.000 1.432 60 H HN 0.506 nan 8.280 nan 0.000 0.549 61 N N 0.175 118.827 118.700 -0.080 0.000 2.804 61 N HA -0.021 4.716 4.740 -0.005 0.000 0.233 61 N C 1.935 177.410 175.510 -0.058 0.000 1.020 61 N CA 0.079 53.111 53.050 -0.030 0.000 1.164 61 N CB -0.145 38.361 38.487 0.031 0.000 1.571 61 N HN 0.219 nan 8.380 nan 0.000 0.551 62 Q N 0.722 120.473 119.800 -0.081 0.000 2.077 62 Q HA -0.116 4.221 4.340 -0.005 0.000 0.206 62 Q C 1.902 177.835 176.000 -0.113 0.000 0.989 62 Q CA 1.299 57.079 55.803 -0.039 0.000 0.853 62 Q CB -0.158 28.576 28.738 -0.006 0.000 0.907 62 Q HN 0.125 nan 8.270 nan 0.000 0.418 63 L N 0.602 121.536 121.223 -0.481 0.000 2.056 63 L HA -0.052 4.285 4.340 -0.005 0.000 0.207 63 L C -0.957 175.846 176.870 -0.111 0.000 1.078 63 L CA 1.685 56.260 54.840 -0.442 0.000 0.749 63 L CB -1.017 40.545 42.059 -0.828 0.000 0.901 63 L HN 0.054 nan 8.230 nan 0.000 0.433 64 P HA -0.172 nan 4.420 nan 0.000 0.219 64 P C 1.436 178.743 177.300 0.010 0.000 1.150 64 P CA 1.311 64.382 63.100 -0.050 0.000 0.814 64 P CB 0.010 31.675 31.700 -0.059 0.000 0.787 65 K N -0.526 119.899 120.400 0.041 0.000 1.973 65 K HA -0.174 4.143 4.320 -0.005 0.000 0.212 65 K C 2.018 178.683 176.600 0.107 0.000 1.047 65 K CA 1.379 57.709 56.287 0.071 0.000 0.937 65 K CB -0.956 31.604 32.500 0.101 0.000 0.721 65 K HN -0.046 nan 8.250 nan 0.000 0.440 66 F N 1.738 121.727 119.950 0.065 0.000 2.147 66 F HA -0.193 4.331 4.527 -0.005 0.000 0.301 66 F C 1.523 177.351 175.800 0.048 0.000 1.084 66 F CA 1.511 59.575 58.000 0.106 0.000 1.268 66 F CB 0.077 39.275 39.000 0.330 0.000 1.009 66 F HN 0.056 nan 8.300 nan 0.000 0.486 67 L N -0.324 120.935 121.223 0.061 0.000 2.567 67 L HA 0.265 4.602 4.340 -0.005 0.000 0.225 67 L C 1.374 178.195 176.870 -0.082 0.000 1.119 67 L CA 0.398 55.212 54.840 -0.044 0.000 0.871 67 L CB -0.887 41.200 42.059 0.046 0.000 1.036 67 L HN 0.282 nan 8.230 nan 0.000 0.459 68 G N 1.533 110.294 108.800 -0.064 0.000 2.333 68 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.296 68 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.296 68 G C -0.005 174.868 174.900 -0.044 0.000 1.059 68 G CA 0.239 45.303 45.100 -0.059 0.000 1.050 68 G HN 0.521 nan 8.290 nan 0.000 0.508 69 C N -2.589 116.694 119.300 -0.027 0.000 3.332 69 C HA 0.816 5.273 4.460 -0.005 0.000 0.329 69 C C 1.033 176.016 174.990 -0.011 0.000 1.434 69 C CA -0.094 58.911 59.018 -0.021 0.000 1.314 69 C CB 1.431 29.160 27.740 -0.019 0.000 1.664 69 C HN 0.212 nan 8.230 nan 0.000 0.457 70 D N 0.609 121.009 120.400 -0.001 0.000 2.110 70 D HA 0.075 4.712 4.640 -0.005 0.000 0.202 70 D C 0.709 177.015 176.300 0.011 0.000 0.975 70 D CA 1.895 55.900 54.000 0.008 0.000 0.839 70 D CB 0.018 40.828 40.800 0.017 0.000 0.996 70 D HN 0.673 nan 8.370 nan 0.000 0.464 71 V N -0.766 119.158 119.914 0.016 0.000 2.656 71 V HA 0.824 4.941 4.120 -0.005 0.000 0.307 71 V C -0.471 175.608 176.094 -0.025 0.000 1.051 71 V CA -1.263 61.039 62.300 0.002 0.000 0.893 71 V CB 1.769 33.616 31.823 0.039 0.000 0.999 71 V HN 0.147 nan 8.190 nan 0.000 0.426 72 A N 4.103 126.867 122.820 -0.093 0.000 2.414 72 A HA 1.013 5.331 4.320 -0.005 0.000 0.306 72 A C -0.646 176.842 177.584 -0.160 0.000 1.054 72 A CA -0.857 51.111 52.037 -0.115 0.000 0.724 72 A CB 1.982 20.887 19.000 -0.158 0.000 1.267 72 A HN 0.720 nan 8.150 nan 0.000 0.418 73 R N 0.556 120.990 120.500 -0.110 0.000 2.771 73 R HA 0.614 4.952 4.340 -0.005 0.000 0.274 73 R C -1.368 174.889 176.300 -0.071 0.000 0.987 73 R CA -0.715 55.324 56.100 -0.102 0.000 0.908 73 R CB 1.937 32.203 30.300 -0.057 0.000 1.213 73 R HN 0.485 nan 8.270 nan 0.000 0.468 74 V N 1.709 121.593 119.914 -0.050 0.000 2.539 74 V HA 0.505 4.622 4.120 -0.005 0.000 0.292 74 V C 0.559 176.644 176.094 -0.014 0.000 1.045 74 V CA -0.219 62.073 62.300 -0.014 0.000 0.945 74 V CB 1.803 33.638 31.823 0.020 0.000 0.993 74 V HN 1.012 nan 8.190 nan 0.000 0.464 75 T N 0.585 115.135 114.554 -0.008 0.000 2.858 75 T HA 0.377 4.724 4.350 -0.005 0.000 0.285 75 T C 0.044 174.743 174.700 -0.002 0.000 1.052 75 T CA -0.837 61.259 62.100 -0.006 0.000 1.009 75 T CB 1.224 70.089 68.868 -0.005 0.000 1.241 75 T HN 0.482 nan 8.240 nan 0.000 0.542 76 N N 0.623 119.321 118.700 -0.003 0.000 2.843 76 N HA 0.485 5.222 4.740 -0.005 0.000 0.284 76 N C 0.204 175.722 175.510 0.015 0.000 1.274 76 N CA -0.280 52.765 53.050 -0.009 0.000 1.045 76 N CB -0.078 38.395 38.487 -0.024 0.000 1.370 76 N HN 1.069 nan 8.380 nan 0.000 0.525 77 G N -0.688 108.140 108.800 0.046 0.000 2.465 77 G HA2 0.010 3.967 3.960 -0.005 0.000 0.681 77 G HA3 0.010 3.967 3.960 -0.005 0.000 0.681 77 G C 0.403 175.316 174.900 0.021 0.000 1.340 77 G CA -0.462 44.694 45.100 0.094 0.000 0.884 77 G HN 0.174 nan 8.290 nan 0.000 0.650 78 A N 1.059 123.863 122.820 -0.027 0.000 1.940 78 A HA -0.046 4.271 4.320 -0.005 0.000 0.219 78 A C 2.398 179.952 177.584 -0.049 0.000 1.176 78 A CA 2.395 54.386 52.037 -0.077 0.000 0.631 78 A CB -0.400 18.500 19.000 -0.167 0.000 0.814 78 A HN 1.435 nan 8.150 nan 0.000 0.446 79 R N -0.639 119.842 120.500 -0.031 0.000 2.148 79 R HA -0.033 4.304 4.340 -0.005 0.000 0.223 79 R C 1.338 177.666 176.300 0.048 0.000 1.088 79 R CA 1.351 57.453 56.100 0.002 0.000 0.985 79 R CB -0.391 29.914 30.300 0.009 0.000 0.880 79 R HN 0.484 nan 8.270 nan 0.000 0.451 80 E N 1.314 121.538 120.200 0.040 0.000 2.107 80 E HA -0.060 4.287 4.350 -0.005 0.000 0.191 80 E C 2.114 178.755 176.600 0.067 0.000 0.982 80 E CA 1.104 57.550 56.400 0.077 0.000 0.809 80 E CB -0.021 29.703 29.700 0.039 0.000 0.756 80 E HN 0.501 nan 8.360 nan 0.000 0.459 81 A N 2.081 124.906 122.820 0.009 0.000 1.902 81 A HA -0.196 4.121 4.320 -0.005 0.000 0.217 81 A C 2.066 179.604 177.584 -0.077 0.000 1.181 81 A CA 1.386 53.401 52.037 -0.037 0.000 0.623 81 A CB -0.269 18.704 19.000 -0.045 0.000 0.818 81 A HN 0.069 nan 8.150 nan 0.000 0.443 82 K N -1.480 118.891 120.400 -0.048 0.000 2.026 82 K HA -0.105 4.212 4.320 -0.005 0.000 0.208 82 K C 1.847 178.407 176.600 -0.065 0.000 1.048 82 K CA 1.586 57.828 56.287 -0.075 0.000 0.929 82 K CB -0.373 32.111 32.500 -0.027 0.000 0.713 82 K HN 0.539 nan 8.250 nan 0.000 0.439 83 F N 1.806 121.700 119.950 -0.094 0.000 2.171 83 F HA -0.187 4.338 4.527 -0.004 0.000 0.300 83 F C 2.185 177.941 175.800 -0.073 0.000 1.090 83 F CA 1.209 59.163 58.000 -0.077 0.000 1.293 83 F CB -0.114 38.845 39.000 -0.068 0.000 1.013 83 F HN -0.023 nan 8.300 nan 0.000 0.486 84 A N 0.209 122.904 122.820 -0.208 0.000 1.908 84 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 84 A C 2.313 179.695 177.584 -0.336 0.000 1.181 84 A CA 2.341 54.217 52.037 -0.268 0.000 0.627 84 A CB -1.585 17.347 19.000 -0.112 0.000 0.818 84 A HN 0.525 nan 8.150 nan 0.000 0.445 85 V N -2.339 117.338 119.914 -0.395 0.000 2.488 85 V HA -0.164 3.953 4.120 -0.005 0.000 0.246 85 V C 2.217 178.031 176.094 -0.467 0.000 1.046 85 V CA 2.012 63.979 62.300 -0.556 0.000 1.053 85 V CB -0.712 30.485 31.823 -1.044 0.000 0.679 85 V HN 0.500 nan 8.190 nan 0.000 0.458 86 M N 0.498 119.864 119.600 -0.390 0.000 2.065 86 M HA -0.169 4.309 4.480 -0.005 0.000 0.259 86 M C 2.353 178.476 176.300 -0.296 0.000 1.069 86 M CA 2.749 57.873 55.300 -0.292 0.000 1.110 86 M CB -0.878 31.604 32.600 -0.196 0.000 1.328 86 M HN 0.644 nan 8.290 nan 0.000 0.405 87 H N -0.231 118.497 119.070 -0.570 0.000 2.421 87 H HA -0.064 4.490 4.556 -0.005 0.000 0.298 87 H C 1.975 177.121 175.328 -0.303 0.000 1.087 87 H CA 1.928 57.660 56.048 -0.527 0.000 1.330 87 H CB 0.087 29.257 29.762 -0.987 0.000 1.388 87 H HN 0.200 nan 8.280 nan 0.000 0.526 88 S N -0.747 114.775 115.700 -0.297 0.000 2.453 88 S HA 0.006 4.474 4.470 -0.005 0.000 0.231 88 S C 1.185 175.693 174.600 -0.152 0.000 1.005 88 S CA 0.804 58.879 58.200 -0.209 0.000 0.949 88 S CB 0.076 63.201 63.200 -0.126 0.000 0.774 88 S HN 0.281 nan 8.310 nan 0.000 0.510 89 L N 0.207 121.328 121.223 -0.170 0.000 2.731 89 L HA 0.471 4.808 4.340 -0.005 0.000 0.240 89 L C 0.915 177.738 176.870 -0.079 0.000 1.120 89 L CA -0.039 54.756 54.840 -0.075 0.000 0.913 89 L CB -0.761 41.252 42.059 -0.077 0.000 1.213 89 L HN 0.079 nan 8.230 nan 0.000 0.515 90 A N 0.364 123.097 122.820 -0.145 0.000 2.406 90 A HA 0.459 4.777 4.320 -0.005 0.000 0.243 90 A C 0.251 177.781 177.584 -0.091 0.000 1.082 90 A CA 0.279 52.247 52.037 -0.115 0.000 0.786 90 A CB 0.218 19.133 19.000 -0.141 0.000 1.029 90 A HN 0.246 nan 8.150 nan 0.000 0.495 91 K N -0.112 120.254 120.400 -0.057 0.000 2.536 91 K HA 0.319 4.636 4.320 -0.005 0.000 0.269 91 K C -1.132 175.448 176.600 -0.034 0.000 0.965 91 K CA -1.192 55.074 56.287 -0.036 0.000 0.860 91 K CB 1.695 34.193 32.500 -0.004 0.000 1.423 91 K HN 0.555 nan 8.250 nan 0.000 0.438 92 K N 1.724 122.109 120.400 -0.026 0.000 2.440 92 K HA -0.125 4.192 4.320 -0.005 0.000 0.275 92 K C -0.811 175.774 176.600 -0.024 0.000 1.082 92 K CA 1.323 57.595 56.287 -0.026 0.000 1.135 92 K CB -0.607 31.886 32.500 -0.012 0.000 0.864 92 K HN 0.662 nan 8.250 nan 0.000 0.479 93 D N 1.118 121.481 120.400 -0.062 0.000 3.077 93 D HA -0.275 4.363 4.640 -0.005 0.000 0.217 93 D C -0.243 176.007 176.300 -0.084 0.000 1.162 93 D CA 1.277 55.220 54.000 -0.095 0.000 0.943 93 D CB -0.987 39.797 40.800 -0.027 0.000 1.122 93 D HN 0.730 nan 8.370 nan 0.000 0.413 94 A N -0.909 121.888 122.820 -0.039 0.000 2.387 94 A HA 0.449 4.767 4.320 -0.005 0.000 0.251 94 A C 0.063 177.638 177.584 -0.016 0.000 1.113 94 A CA 0.343 52.420 52.037 0.068 0.000 0.794 94 A CB 0.400 19.431 19.000 0.050 0.000 1.069 94 A HN 0.285 nan 8.150 nan 0.000 0.506 95 W N -2.063 119.218 121.300 -0.032 0.000 2.882 95 W HA 0.566 5.223 4.660 -0.006 0.000 0.345 95 W C -0.520 175.969 176.519 -0.051 0.000 1.125 95 W CA -0.428 56.890 57.345 -0.045 0.000 1.167 95 W CB 1.883 31.316 29.460 -0.045 0.000 1.431 95 W HN 0.494 nan 8.180 nan 0.000 0.543 96 V N 3.645 123.681 119.914 0.205 0.000 2.656 96 V HA 0.761 4.878 4.120 -0.005 0.000 0.307 96 V C -1.224 174.929 176.094 0.099 0.000 1.051 96 V CA -1.077 61.279 62.300 0.094 0.000 0.893 96 V CB 1.769 33.592 31.823 -0.000 0.000 0.999 96 V HN 0.413 nan 8.190 nan 0.000 0.426 97 V N 5.754 125.690 119.914 0.038 0.000 2.448 97 V HA 0.781 4.898 4.120 -0.005 0.000 0.295 97 V C -0.457 175.594 176.094 -0.070 0.000 1.025 97 V CA -0.594 61.671 62.300 -0.057 0.000 0.859 97 V CB 1.294 32.998 31.823 -0.199 0.000 0.988 97 V HN 0.999 nan 8.190 nan 0.000 0.431 98 M N 2.582 122.140 119.600 -0.069 0.000 2.518 98 M HA 0.627 5.104 4.480 -0.005 0.000 0.300 98 M C -0.815 175.467 176.300 -0.030 0.000 1.175 98 M CA -0.732 54.569 55.300 0.002 0.000 0.890 98 M CB 2.250 34.885 32.600 0.058 0.000 1.710 98 M HN 0.778 nan 8.290 nan 0.000 0.453 99 D N 1.263 121.699 120.400 0.060 0.000 2.423 99 D HA -0.054 4.583 4.640 -0.005 0.000 0.238 99 D C 0.217 176.552 176.300 0.058 0.000 1.142 99 D CA 0.009 54.050 54.000 0.068 0.000 0.884 99 D CB 1.320 42.232 40.800 0.187 0.000 1.199 99 D HN 0.976 nan 8.370 nan 0.000 0.438 100 E N 0.829 121.054 120.200 0.041 0.000 2.267 100 E HA -0.197 4.150 4.350 -0.005 0.000 0.197 100 E C 0.541 177.154 176.600 0.021 0.000 0.998 100 E CA 0.622 57.040 56.400 0.030 0.000 0.830 100 E CB 0.101 29.815 29.700 0.024 0.000 0.751 100 E HN 0.355 nan 8.360 nan 0.000 0.491 101 N N 0.776 119.505 118.700 0.048 0.000 2.322 101 N HA 0.003 4.740 4.740 -0.005 0.000 0.194 101 N C 0.357 175.870 175.510 0.005 0.000 1.126 101 N CA 0.399 53.458 53.050 0.016 0.000 0.845 101 N CB -0.465 38.069 38.487 0.079 0.000 0.976 101 N HN 0.287 nan 8.380 nan 0.000 0.475 102 C N 0.394 119.719 119.300 0.042 0.000 2.775 102 C HA 0.108 4.565 4.460 -0.005 0.000 0.391 102 C C 1.113 176.129 174.990 0.044 0.000 1.295 102 C CA -1.164 57.895 59.018 0.069 0.000 2.119 102 C CB -0.239 27.560 27.740 0.100 0.000 2.705 102 C HN 0.411 nan 8.230 nan 0.000 0.710 103 H N 2.219 121.275 119.070 -0.025 0.000 2.683 103 H HA 0.100 4.653 4.556 -0.005 0.000 0.339 103 H C 0.917 176.199 175.328 -0.077 0.000 1.081 103 H CA 0.523 56.514 56.048 -0.095 0.000 1.432 103 H CB 0.602 30.268 29.762 -0.159 0.000 1.462 103 H HN 0.952 nan 8.280 nan 0.000 0.557 104 Y N 2.930 122.944 120.300 -0.477 0.000 2.283 104 Y HA -0.282 4.266 4.550 -0.005 0.000 0.285 104 Y C 2.206 178.087 175.900 -0.032 0.000 1.176 104 Y CA 1.259 59.223 58.100 -0.226 0.000 1.229 104 Y CB -0.864 37.433 38.460 -0.272 0.000 0.975 104 Y HN 0.441 nan 8.280 nan 0.000 0.537 105 S N -0.743 114.690 115.700 -0.444 0.000 2.402 105 S HA -0.169 4.298 4.470 -0.005 0.000 0.229 105 S C 2.007 176.659 174.600 0.087 0.000 1.021 105 S CA 0.963 59.138 58.200 -0.042 0.000 0.974 105 S CB -0.939 62.241 63.200 -0.034 0.000 0.800 105 S HN 0.486 nan 8.310 nan 0.000 0.484 106 S N 0.578 116.335 115.700 0.095 0.000 2.368 106 S HA -0.028 4.439 4.470 -0.005 0.000 0.225 106 S C 1.484 176.149 174.600 0.110 0.000 1.030 106 S CA 1.275 59.531 58.200 0.093 0.000 0.999 106 S CB -0.577 62.681 63.200 0.096 0.000 0.844 106 S HN 0.696 nan 8.310 nan 0.000 0.459 107 Y N 1.815 122.137 120.300 0.036 0.000 2.153 107 Y HA -0.118 4.429 4.550 -0.004 0.000 0.289 107 Y C 2.290 178.218 175.900 0.046 0.000 1.127 107 Y CA 1.210 59.331 58.100 0.036 0.000 1.131 107 Y CB -0.362 38.117 38.460 0.033 0.000 0.995 107 Y HN 0.003 nan 8.280 nan 0.000 0.505 108 V N 0.249 120.331 119.914 0.280 0.000 2.407 108 V HA -0.329 3.789 4.120 -0.005 0.000 0.248 108 V C 2.588 178.727 176.094 0.075 0.000 1.055 108 V CA 1.682 64.088 62.300 0.178 0.000 1.049 108 V CB -1.469 30.476 31.823 0.202 0.000 0.662 108 V HN 0.562 nan 8.190 nan 0.000 0.455 109 A N 0.003 122.878 122.820 0.091 0.000 1.940 109 A HA -0.152 4.165 4.320 -0.005 0.000 0.219 109 A C 2.404 180.075 177.584 0.146 0.000 1.176 109 A CA 2.160 54.276 52.037 0.133 0.000 0.631 109 A CB -0.659 18.428 19.000 0.146 0.000 0.814 109 A HN 0.578 nan 8.150 nan 0.000 0.446 110 A N -0.405 122.420 122.820 0.008 0.000 1.897 110 A HA -0.119 4.198 4.320 -0.005 0.000 0.215 110 A C 1.926 179.451 177.584 -0.099 0.000 1.181 110 A CA 1.474 53.464 52.037 -0.079 0.000 0.620 110 A CB -0.466 18.405 19.000 -0.214 0.000 0.821 110 A HN 0.614 nan 8.150 nan 0.000 0.443 111 E N -0.799 119.321 120.200 -0.133 0.000 2.110 111 E HA -0.218 4.129 4.350 -0.005 0.000 0.193 111 E C 2.267 178.859 176.600 -0.014 0.000 0.988 111 E CA 1.275 57.614 56.400 -0.100 0.000 0.804 111 E CB -0.135 29.531 29.700 -0.056 0.000 0.745 111 E HN 0.602 nan 8.360 nan 0.000 0.458 112 R N 0.692 121.212 120.500 0.034 0.000 2.115 112 R HA -0.054 4.284 4.340 -0.005 0.000 0.230 112 R C 1.947 178.406 176.300 0.265 0.000 1.111 112 R CA 1.218 57.355 56.100 0.063 0.000 0.976 112 R CB -0.088 30.133 30.300 -0.132 0.000 0.870 112 R HN 0.087 nan 8.270 nan 0.000 0.445 113 A N -0.350 122.667 122.820 0.327 0.000 2.235 113 A HA 0.204 4.521 4.320 -0.005 0.000 0.208 113 A C 1.428 179.063 177.584 0.084 0.000 1.172 113 A CA 0.689 52.883 52.037 0.262 0.000 0.786 113 A CB -0.427 18.620 19.000 0.080 0.000 0.804 113 A HN 0.586 nan 8.150 nan 0.000 0.479 114 G N -1.208 107.611 108.800 0.031 0.000 2.153 114 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.252 114 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.252 114 G C 0.104 174.933 174.900 -0.119 0.000 0.994 114 G CA 0.469 45.544 45.100 -0.042 0.000 0.698 114 G HN 0.476 nan 8.290 nan 0.000 0.521 115 L N 0.247 121.385 121.223 -0.142 0.000 2.439 115 L HA 0.375 4.712 4.340 -0.005 0.000 0.261 115 L C 0.735 177.393 176.870 -0.353 0.000 1.153 115 L CA -0.983 53.727 54.840 -0.216 0.000 0.808 115 L CB 0.424 42.389 42.059 -0.156 0.000 1.126 115 L HN 0.056 nan 8.230 nan 0.000 0.460 116 N N 1.883 120.237 118.700 -0.576 0.000 2.529 116 N HA 0.433 5.170 4.740 -0.005 0.000 0.278 116 N C -0.753 174.420 175.510 -0.562 0.000 1.146 116 N CA -0.174 52.308 53.050 -0.948 0.000 0.980 116 N CB 1.773 38.900 38.487 -2.268 0.000 1.124 116 N HN 0.364 nan 8.380 nan 0.000 0.458 117 I N 1.240 121.592 120.570 -0.363 0.000 2.389 117 I HA 0.360 4.527 4.170 -0.005 0.000 0.288 117 I C -0.114 176.139 176.117 0.226 0.000 0.999 117 I CA -0.742 60.521 61.300 -0.062 0.000 1.129 117 I CB 1.660 39.495 38.000 -0.275 0.000 1.288 117 I HN 0.376 nan 8.210 nan 0.000 0.444 118 A N 7.661 130.655 122.820 0.290 0.000 2.287 118 A HA 0.750 5.068 4.320 -0.005 0.000 0.317 118 A C -0.859 176.754 177.584 0.048 0.000 1.220 118 A CA -0.503 51.653 52.037 0.198 0.000 0.835 118 A CB 0.689 19.754 19.000 0.109 0.000 1.180 118 A HN 0.516 nan 8.150 nan 0.000 0.500 119 L N 3.775 125.022 121.223 0.041 0.000 2.265 119 L HA 0.323 4.660 4.340 -0.005 0.000 0.289 119 L C 0.490 177.318 176.870 -0.069 0.000 1.033 119 L CA -0.392 54.447 54.840 -0.002 0.000 0.814 119 L CB 0.840 42.930 42.059 0.052 0.000 1.203 119 L HN 0.579 nan 8.230 nan 0.000 0.423 120 V N 6.558 126.378 119.914 -0.157 0.000 2.479 120 V HA 0.348 4.465 4.120 -0.005 0.000 0.281 120 V C -1.815 174.250 176.094 -0.048 0.000 1.031 120 V CA -1.135 61.063 62.300 -0.170 0.000 1.038 120 V CB 0.706 32.315 31.823 -0.357 0.000 0.981 120 V HN 0.655 nan 8.190 nan 0.000 0.478 121 P HA 0.148 nan 4.420 nan 0.000 0.269 121 P C -0.921 176.409 177.300 0.050 0.000 1.217 121 P CA -0.064 63.047 63.100 0.018 0.000 0.783 121 P CB 0.491 32.200 31.700 0.015 0.000 0.898 122 K N 0.178 120.620 120.400 0.071 0.000 2.166 122 K HA 0.487 4.804 4.320 -0.005 0.000 0.245 122 K C -0.092 176.572 176.600 0.106 0.000 0.967 122 K CA -0.858 55.491 56.287 0.103 0.000 0.863 122 K CB 0.423 33.003 32.500 0.133 0.000 1.107 122 K HN 0.184 nan 8.250 nan 0.000 0.436 123 T N 1.550 116.159 114.554 0.091 0.000 2.855 123 T HA -0.058 4.289 4.350 -0.005 0.000 0.322 123 T C 0.004 174.736 174.700 0.052 0.000 1.088 123 T CA 0.119 62.248 62.100 0.050 0.000 1.104 123 T CB 0.383 69.257 68.868 0.011 0.000 0.996 123 T HN 0.552 nan 8.240 nan 0.000 0.549 124 D N -0.249 120.156 120.400 0.008 0.000 2.377 124 D HA 0.065 4.702 4.640 -0.005 0.000 0.245 124 D C -0.122 176.045 176.300 -0.222 0.000 1.196 124 D CA -0.382 53.614 54.000 -0.008 0.000 0.962 124 D CB 0.387 41.199 40.800 0.019 0.000 1.127 124 D HN 0.534 nan 8.370 nan 0.000 0.471 125 Y N 1.525 121.543 120.300 -0.471 0.000 2.904 125 Y HA -0.011 4.536 4.550 -0.005 0.000 0.336 125 Y C -1.354 174.297 175.900 -0.416 0.000 1.263 125 Y CA -0.590 57.061 58.100 -0.748 0.000 1.547 125 Y CB 0.764 39.009 38.460 -0.358 0.000 1.272 125 Y HN 0.217 nan 8.280 nan 0.000 0.596 126 P HA 0.179 nan 4.420 nan 0.000 0.278 126 P C -0.462 176.329 177.300 -0.848 0.000 1.502 126 P CA 0.137 62.462 63.100 -1.291 0.000 1.114 126 P CB 0.596 31.459 31.700 -1.396 0.000 1.541 127 D N -0.069 119.983 120.400 -0.579 0.000 2.091 127 D HA -0.118 4.519 4.640 -0.005 0.000 0.199 127 D C 0.006 176.151 176.300 -0.257 0.000 0.980 127 D CA 0.946 54.757 54.000 -0.316 0.000 0.831 127 D CB -0.850 39.850 40.800 -0.168 0.000 0.987 127 D HN -0.035 nan 8.370 nan 0.000 0.460 128 Y N -0.435 119.727 120.300 -0.229 0.000 3.078 128 Y HA -0.151 4.396 4.550 -0.005 0.000 0.202 128 Y C 0.132 175.949 175.900 -0.137 0.000 1.322 128 Y CA -0.164 57.778 58.100 -0.263 0.000 1.118 128 Y CB -2.193 35.845 38.460 -0.704 0.000 1.343 128 Y HN 0.070 nan 8.280 nan 0.000 0.499 129 A N 0.172 123.035 122.820 0.072 0.000 2.299 129 A HA 0.877 5.194 4.320 -0.005 0.000 0.332 129 A C -0.210 177.436 177.584 0.103 0.000 1.131 129 A CA -0.790 51.296 52.037 0.082 0.000 0.844 129 A CB 1.062 20.091 19.000 0.048 0.000 1.251 129 A HN 0.193 nan 8.150 nan 0.000 0.486 130 I N 2.405 123.048 120.570 0.121 0.000 2.330 130 I HA 0.246 4.413 4.170 -0.005 0.000 0.286 130 I C 0.809 177.010 176.117 0.140 0.000 1.025 130 I CA 0.033 61.426 61.300 0.155 0.000 1.197 130 I CB 0.149 38.275 38.000 0.210 0.000 1.358 130 I HN 0.726 nan 8.210 nan 0.000 0.467 131 T N 3.748 118.378 114.554 0.127 0.000 2.889 131 T HA 0.364 4.712 4.350 -0.005 0.000 0.291 131 T C -1.891 172.882 174.700 0.121 0.000 0.995 131 T CA -1.716 60.443 62.100 0.099 0.000 1.092 131 T CB 1.485 70.399 68.868 0.076 0.000 0.954 131 T HN 0.258 nan 8.240 nan 0.000 0.506 132 P HA -0.024 nan 4.420 nan 0.000 0.229 132 P C 0.567 177.930 177.300 0.106 0.000 1.150 132 P CA 0.787 63.915 63.100 0.046 0.000 0.765 132 P CB 0.144 31.845 31.700 0.002 0.000 0.783 133 E N -1.290 118.975 120.200 0.109 0.000 2.083 133 E HA -0.003 4.345 4.350 -0.005 0.000 0.193 133 E C 1.841 178.510 176.600 0.115 0.000 0.950 133 E CA 0.459 56.920 56.400 0.103 0.000 0.849 133 E CB -0.985 28.758 29.700 0.070 0.000 0.827 133 E HN 0.076 nan 8.360 nan 0.000 0.465 134 N N 0.420 119.182 118.700 0.104 0.000 2.132 134 N HA -0.195 4.543 4.740 -0.005 0.000 0.191 134 N C 1.644 177.203 175.510 0.083 0.000 1.015 134 N CA 0.994 54.090 53.050 0.077 0.000 0.864 134 N CB -0.279 38.251 38.487 0.071 0.000 1.006 134 N HN 0.062 nan 8.380 nan 0.000 0.430 135 F N 1.734 121.684 119.950 0.001 0.000 2.051 135 F HA -0.124 4.400 4.527 -0.005 0.000 0.296 135 F C 2.404 178.170 175.800 -0.056 0.000 1.122 135 F CA 1.537 59.527 58.000 -0.017 0.000 1.201 135 F CB -0.621 38.377 39.000 -0.003 0.000 0.978 135 F HN 0.019 nan 8.300 nan 0.000 0.472 136 A N -0.451 122.544 122.820 0.293 0.000 1.978 136 A HA -0.234 4.083 4.320 -0.005 0.000 0.220 136 A C 2.092 179.689 177.584 0.021 0.000 1.170 136 A CA 1.879 54.004 52.037 0.146 0.000 0.636 136 A CB -0.775 18.360 19.000 0.225 0.000 0.810 136 A HN 0.631 nan 8.150 nan 0.000 0.448 137 Q N -1.242 118.578 119.800 0.033 0.000 1.994 137 Q HA -0.107 4.230 4.340 -0.005 0.000 0.198 137 Q C 2.237 178.190 176.000 -0.078 0.000 0.976 137 Q CA 1.833 57.636 55.803 -0.002 0.000 0.828 137 Q CB -0.466 28.277 28.738 0.010 0.000 0.894 137 Q HN 0.612 nan 8.270 nan 0.000 0.432 138 T N 1.783 116.271 114.554 -0.110 0.000 2.685 138 T HA -0.197 4.150 4.350 -0.005 0.000 0.268 138 T C 1.838 176.398 174.700 -0.233 0.000 1.034 138 T CA 1.215 63.210 62.100 -0.176 0.000 1.149 138 T CB -0.288 68.443 68.868 -0.228 0.000 0.860 138 T HN 0.209 nan 8.240 nan 0.000 0.449 139 I N 0.757 121.162 120.570 -0.274 0.000 2.127 139 I HA -0.188 3.979 4.170 -0.005 0.000 0.241 139 I C 2.854 178.784 176.117 -0.312 0.000 1.075 139 I CA 1.576 62.673 61.300 -0.338 0.000 1.334 139 I CB -0.515 37.178 38.000 -0.512 0.000 1.040 139 I HN 0.362 nan 8.210 nan 0.000 0.405 140 E N 1.808 121.847 120.200 -0.268 0.000 2.038 140 E HA -0.273 4.074 4.350 -0.005 0.000 0.195 140 E C 1.801 178.333 176.600 -0.113 0.000 1.000 140 E CA 1.825 58.161 56.400 -0.106 0.000 0.803 140 E CB -0.158 29.565 29.700 0.039 0.000 0.750 140 E HN 0.568 nan 8.360 nan 0.000 0.448 141 E N -0.507 119.619 120.200 -0.123 0.000 2.463 141 E HA -0.109 4.238 4.350 -0.005 0.000 0.201 141 E C 1.508 177.977 176.600 -0.218 0.000 1.045 141 E CA 1.131 57.451 56.400 -0.134 0.000 0.872 141 E CB 0.028 29.661 29.700 -0.112 0.000 0.797 141 E HN 0.202 nan 8.360 nan 0.000 0.538 142 T N -0.055 114.327 114.554 -0.286 0.000 2.978 142 T HA 0.062 4.409 4.350 -0.005 0.000 0.248 142 T C 1.371 175.791 174.700 -0.467 0.000 1.018 142 T CA -0.102 61.711 62.100 -0.479 0.000 1.026 142 T CB 0.229 68.802 68.868 -0.492 0.000 1.032 142 T HN -0.033 nan 8.240 nan 0.000 0.485 143 K N 0.931 121.164 120.400 -0.277 0.000 2.585 143 K HA 0.008 4.325 4.320 -0.005 0.000 0.194 143 K C 1.447 177.952 176.600 -0.159 0.000 1.037 143 K CA 0.757 56.936 56.287 -0.181 0.000 0.964 143 K CB 0.131 32.588 32.500 -0.071 0.000 0.787 143 K HN -0.012 nan 8.250 nan 0.000 0.488 144 K N -0.323 119.958 120.400 -0.199 0.000 2.367 144 K HA 0.089 4.406 4.320 -0.005 0.000 0.194 144 K C 1.165 177.659 176.600 -0.176 0.000 1.027 144 K CA 0.399 56.599 56.287 -0.145 0.000 1.075 144 K CB 0.458 32.886 32.500 -0.119 0.000 0.845 144 K HN -0.001 nan 8.250 nan 0.000 0.529 145 R N -1.013 119.288 120.500 -0.331 0.000 2.308 145 R HA 0.299 4.636 4.340 -0.005 0.000 0.202 145 R C 0.280 176.511 176.300 -0.115 0.000 0.898 145 R CA 0.355 56.271 56.100 -0.306 0.000 1.046 145 R CB 1.105 30.990 30.300 -0.691 0.000 1.026 145 R HN 0.184 nan 8.270 nan 0.000 0.512 146 G N 0.547 109.251 108.800 -0.160 0.000 2.359 146 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.293 146 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.293 146 G C -1.724 173.216 174.900 0.066 0.000 1.300 146 G CA -0.971 44.179 45.100 0.083 0.000 0.888 146 G HN 0.080 nan 8.290 nan 0.000 0.541 147 E N -0.550 119.751 120.200 0.168 0.000 2.344 147 E HA 0.375 4.722 4.350 -0.005 0.000 0.270 147 E C -0.223 176.491 176.600 0.190 0.000 1.021 147 E CA -0.441 56.038 56.400 0.132 0.000 0.887 147 E CB 1.342 31.109 29.700 0.113 0.000 0.997 147 E HN 1.040 nan 8.360 nan 0.000 0.429 148 V N 6.362 126.345 119.914 0.114 0.000 2.328 148 V HA 0.172 4.289 4.120 -0.005 0.000 0.278 148 V C 0.514 176.675 176.094 0.113 0.000 1.021 148 V CA -0.195 62.185 62.300 0.133 0.000 0.838 148 V CB 1.110 32.960 31.823 0.044 0.000 0.999 148 V HN 0.663 nan 8.190 nan 0.000 0.447 149 V N 4.573 124.555 119.914 0.115 0.000 3.650 149 V HA 0.489 4.606 4.120 -0.005 0.000 0.271 149 V C 0.200 176.347 176.094 0.088 0.000 1.281 149 V CA 0.651 63.011 62.300 0.099 0.000 1.120 149 V CB 0.079 31.946 31.823 0.073 0.000 0.856 149 V HN 0.698 nan 8.190 nan 0.000 0.443 150 L N 0.107 121.376 121.223 0.075 0.000 2.582 150 L HA 0.895 5.232 4.340 -0.005 0.000 0.257 150 L C -0.994 175.922 176.870 0.077 0.000 0.974 150 L CA 0.045 54.922 54.840 0.061 0.000 0.851 150 L CB 1.869 43.924 42.059 -0.007 0.000 1.424 150 L HN 0.219 nan 8.230 nan 0.000 0.412 151 A N 2.899 125.782 122.820 0.105 0.000 2.515 151 A HA 0.899 5.216 4.320 -0.005 0.000 0.298 151 A C -2.042 175.648 177.584 0.176 0.000 1.059 151 A CA -0.390 51.745 52.037 0.163 0.000 0.698 151 A CB 1.753 20.916 19.000 0.271 0.000 1.289 151 A HN 1.461 nan 8.150 nan 0.000 0.404 152 L N 0.839 122.190 121.223 0.214 0.000 2.482 152 L HA 0.923 5.260 4.340 -0.005 0.000 0.263 152 L C -1.579 175.437 176.870 0.242 0.000 0.957 152 L CA -0.739 54.206 54.840 0.174 0.000 0.836 152 L CB 1.337 43.448 42.059 0.087 0.000 1.324 152 L HN 0.563 nan 8.230 nan 0.000 0.406 153 I N 0.630 121.308 120.570 0.179 0.000 2.530 153 I HA 0.794 4.961 4.170 -0.005 0.000 0.297 153 I C 0.548 176.749 176.117 0.140 0.000 1.011 153 I CA -0.718 60.697 61.300 0.191 0.000 1.107 153 I CB 1.761 39.820 38.000 0.099 0.000 1.285 153 I HN 0.779 nan 8.210 nan 0.000 0.436 154 T N 2.379 117.023 114.554 0.150 0.000 2.806 154 T HA 0.580 4.927 4.350 -0.005 0.000 0.290 154 T C -1.071 173.736 174.700 0.179 0.000 0.966 154 T CA -0.283 61.896 62.100 0.132 0.000 1.060 154 T CB 0.409 69.341 68.868 0.106 0.000 0.927 154 T HN 0.663 nan 8.240 nan 0.000 0.485 155 Y N 6.538 126.835 120.300 -0.005 0.000 2.400 155 Y HA 0.452 4.999 4.550 -0.004 0.000 0.335 155 Y C -2.856 173.015 175.900 -0.048 0.000 1.066 155 Y CA -2.216 55.867 58.100 -0.028 0.000 1.285 155 Y CB 1.842 40.282 38.460 -0.033 0.000 1.103 155 Y HN 0.590 nan 8.280 nan 0.000 0.490 156 P HA 0.193 nan 4.420 nan 0.000 0.293 156 P C -1.077 176.153 177.300 -0.117 0.000 1.304 156 P CA -0.275 62.640 63.100 -0.308 0.000 0.767 156 P CB 1.665 33.023 31.700 -0.570 0.000 1.247 157 D N -2.675 117.672 120.400 -0.088 0.000 2.283 157 D HA 0.330 4.967 4.640 -0.005 0.000 0.248 157 D C 1.410 177.634 176.300 -0.127 0.000 1.072 157 D CA -0.777 53.202 54.000 -0.036 0.000 0.929 157 D CB 0.135 40.936 40.800 0.002 0.000 1.182 157 D HN 0.392 nan 8.370 nan 0.000 0.433 158 G N 0.710 109.478 108.800 -0.053 0.000 2.744 158 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.211 158 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.211 158 G C 0.899 175.666 174.900 -0.221 0.000 1.143 158 G CA -0.050 44.987 45.100 -0.105 0.000 0.788 158 G HN 0.502 nan 8.290 nan 0.000 0.534 159 N N -0.062 118.403 118.700 -0.392 0.000 2.278 159 N HA -0.005 4.733 4.740 -0.005 0.000 0.181 159 N C 1.085 176.128 175.510 -0.777 0.000 1.023 159 N CA 1.007 53.603 53.050 -0.757 0.000 0.862 159 N CB -0.078 37.606 38.487 -1.337 0.000 1.003 159 N HN 0.451 nan 8.380 nan 0.000 0.431 160 Y N -0.935 119.285 120.300 -0.133 0.000 2.430 160 Y HA 0.399 4.946 4.550 -0.005 0.000 0.254 160 Y C 1.532 177.508 175.900 0.127 0.000 1.088 160 Y CA -0.167 57.937 58.100 0.005 0.000 1.267 160 Y CB 0.132 38.607 38.460 0.024 0.000 1.204 160 Y HN 0.074 nan 8.280 nan 0.000 0.515 161 G N 1.048 109.901 108.800 0.090 0.000 2.147 161 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.244 161 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.244 161 G C -0.379 174.487 174.900 -0.057 0.000 1.005 161 G CA -0.083 45.003 45.100 -0.024 0.000 0.713 161 G HN 0.253 nan 8.290 nan 0.000 0.515 162 N N -0.125 118.613 118.700 0.064 0.000 2.529 162 N HA 0.475 5.212 4.740 -0.005 0.000 0.278 162 N C 0.314 175.778 175.510 -0.077 0.000 1.146 162 N CA -0.079 52.980 53.050 0.015 0.000 0.980 162 N CB 1.107 39.668 38.487 0.123 0.000 1.124 162 N HN 0.266 nan 8.380 nan 0.000 0.458 163 L N 3.912 125.074 121.223 -0.100 0.000 2.283 163 L HA 0.352 4.689 4.340 -0.005 0.000 0.281 163 L C -1.687 175.226 176.870 0.072 0.000 1.033 163 L CA -1.524 53.246 54.840 -0.117 0.000 0.848 163 L CB 1.051 43.003 42.059 -0.178 0.000 1.226 163 L HN 0.306 nan 8.230 nan 0.000 0.429 164 P HA -0.003 nan 4.420 nan 0.000 0.274 164 P C -0.741 176.659 177.300 0.167 0.000 1.260 164 P CA -0.441 62.748 63.100 0.148 0.000 0.793 164 P CB 0.932 32.718 31.700 0.144 0.000 1.048 165 D N 0.446 120.893 120.400 0.077 0.000 2.517 165 D HA 0.069 4.707 4.640 -0.005 0.000 0.220 165 D C 1.373 177.643 176.300 -0.051 0.000 1.158 165 D CA -0.300 53.721 54.000 0.034 0.000 0.992 165 D CB -0.043 40.766 40.800 0.015 0.000 1.058 165 D HN 0.035 nan 8.370 nan 0.000 0.516 166 V N 2.079 121.932 119.914 -0.102 0.000 2.295 166 V HA -0.163 3.954 4.120 -0.005 0.000 0.246 166 V C 2.406 178.379 176.094 -0.202 0.000 1.049 166 V CA 0.795 62.954 62.300 -0.235 0.000 1.024 166 V CB -0.542 30.992 31.823 -0.481 0.000 0.648 166 V HN 0.260 nan 8.190 nan 0.000 0.447 167 K N 0.772 121.076 120.400 -0.161 0.000 2.089 167 K HA -0.265 4.052 4.320 -0.005 0.000 0.210 167 K C 2.263 178.803 176.600 -0.099 0.000 1.048 167 K CA 2.404 58.619 56.287 -0.119 0.000 0.926 167 K CB -0.316 32.137 32.500 -0.078 0.000 0.714 167 K HN 0.578 nan 8.250 nan 0.000 0.448 168 K N 0.425 120.773 120.400 -0.088 0.000 2.001 168 K HA -0.003 4.314 4.320 -0.005 0.000 0.208 168 K C 2.193 178.728 176.600 -0.110 0.000 1.048 168 K CA 1.115 57.358 56.287 -0.073 0.000 0.932 168 K CB -0.119 32.352 32.500 -0.049 0.000 0.715 168 K HN 0.050 nan 8.250 nan 0.000 0.437 169 I N 0.663 121.123 120.570 -0.182 0.000 2.361 169 I HA -0.256 3.911 4.170 -0.005 0.000 0.251 169 I C 2.171 178.130 176.117 -0.264 0.000 1.133 169 I CA 1.026 62.132 61.300 -0.322 0.000 1.413 169 I CB -0.248 37.423 38.000 -0.547 0.000 1.073 169 I HN 0.245 nan 8.210 nan 0.000 0.424 170 A N 0.271 122.975 122.820 -0.193 0.000 2.019 170 A HA -0.220 4.097 4.320 -0.005 0.000 0.219 170 A C 2.215 179.755 177.584 -0.073 0.000 1.164 170 A CA 1.604 53.561 52.037 -0.134 0.000 0.644 170 A CB -0.283 18.641 19.000 -0.127 0.000 0.805 170 A HN 0.179 nan 8.150 nan 0.000 0.449 171 K N -0.491 119.871 120.400 -0.063 0.000 2.021 171 K HA 0.047 4.364 4.320 -0.005 0.000 0.205 171 K C 1.715 178.328 176.600 0.022 0.000 1.047 171 K CA 1.178 57.451 56.287 -0.022 0.000 0.943 171 K CB -0.696 31.789 32.500 -0.025 0.000 0.725 171 K HN 0.180 nan 8.250 nan 0.000 0.439 172 V N 0.300 120.229 119.914 0.025 0.000 2.660 172 V HA -0.349 3.768 4.120 -0.005 0.000 0.257 172 V C 2.124 178.368 176.094 0.250 0.000 1.088 172 V CA 1.715 64.097 62.300 0.136 0.000 1.106 172 V CB -0.634 31.239 31.823 0.084 0.000 0.686 172 V HN 0.360 nan 8.190 nan 0.000 0.481 173 C N -1.874 117.496 119.300 0.115 0.000 2.524 173 C HA 0.032 4.490 4.460 -0.005 0.000 0.284 173 C C 3.042 178.122 174.990 0.149 0.000 1.346 173 C CA 0.705 59.812 59.018 0.149 0.000 1.739 173 C CB -0.467 27.311 27.740 0.063 0.000 2.119 173 C HN 0.517 nan 8.230 nan 0.000 0.501 174 S N 0.816 116.563 115.700 0.078 0.000 2.419 174 S HA -0.167 4.300 4.470 -0.005 0.000 0.235 174 S C 1.266 175.900 174.600 0.057 0.000 1.019 174 S CA 1.300 59.533 58.200 0.056 0.000 0.982 174 S CB -0.460 62.749 63.200 0.015 0.000 0.789 174 S HN 0.857 nan 8.310 nan 0.000 0.490 175 E N -1.300 118.940 120.200 0.066 0.000 2.598 175 E HA 0.158 4.505 4.350 -0.005 0.000 0.233 175 E C -0.528 176.039 176.600 -0.054 0.000 1.173 175 E CA -0.265 56.129 56.400 -0.011 0.000 1.473 175 E CB 0.090 29.756 29.700 -0.057 0.000 1.398 175 E HN 0.474 nan 8.360 nan 0.000 0.431 176 Y N -0.035 120.281 120.300 0.027 0.000 2.978 176 Y HA 0.071 4.617 4.550 -0.005 0.000 0.304 176 Y C -0.225 175.701 175.900 0.043 0.000 0.957 176 Y CA -0.366 57.755 58.100 0.035 0.000 1.204 176 Y CB 0.691 39.182 38.460 0.051 0.000 1.428 176 Y HN 0.183 nan 8.280 nan 0.000 0.584 177 D N 0.269 120.776 120.400 0.179 0.000 2.983 177 D HA -0.145 4.492 4.640 -0.005 0.000 0.225 177 D C 0.051 176.448 176.300 0.161 0.000 1.174 177 D CA 1.326 55.407 54.000 0.136 0.000 0.831 177 D CB -1.347 39.511 40.800 0.096 0.000 1.104 177 D HN 0.241 nan 8.370 nan 0.000 0.421 178 V N -2.684 117.337 119.914 0.178 0.000 2.509 178 V HA 0.684 4.801 4.120 -0.005 0.000 0.284 178 V C -2.343 173.852 176.094 0.167 0.000 1.047 178 V CA -1.564 60.834 62.300 0.164 0.000 0.952 178 V CB 1.735 33.637 31.823 0.133 0.000 0.988 178 V HN -0.262 nan 8.190 nan 0.000 0.469 179 P HA 0.450 nan 4.420 nan 0.000 0.275 179 P C -1.031 176.335 177.300 0.110 0.000 1.228 179 P CA -0.279 62.917 63.100 0.160 0.000 0.786 179 P CB 0.982 32.772 31.700 0.150 0.000 0.927 180 L N 3.955 125.211 121.223 0.055 0.000 2.333 180 L HA 0.489 4.826 4.340 -0.005 0.000 0.280 180 L C -1.339 175.589 176.870 0.097 0.000 1.004 180 L CA -0.708 54.171 54.840 0.066 0.000 0.820 180 L CB 1.234 43.295 42.059 0.003 0.000 1.247 180 L HN 0.165 nan 8.230 nan 0.000 0.416 181 L N 6.727 128.034 121.223 0.139 0.000 2.295 181 L HA 0.555 4.892 4.340 -0.005 0.000 0.285 181 L C -1.065 175.840 176.870 0.058 0.000 1.035 181 L CA -0.413 54.513 54.840 0.144 0.000 0.806 181 L CB 1.702 43.790 42.059 0.048 0.000 1.214 181 L HN 0.435 nan 8.230 nan 0.000 0.426 182 V N 5.911 125.844 119.914 0.032 0.000 2.350 182 V HA 0.295 4.412 4.120 -0.005 0.000 0.276 182 V C 0.528 176.633 176.094 0.019 0.000 1.028 182 V CA -0.648 61.651 62.300 -0.002 0.000 0.860 182 V CB 1.190 32.971 31.823 -0.071 0.000 0.990 182 V HN 0.835 nan 8.190 nan 0.000 0.453 183 N N 4.012 122.735 118.700 0.039 0.000 2.482 183 N HA 0.272 5.009 4.740 -0.005 0.000 0.242 183 N C 0.676 176.213 175.510 0.044 0.000 1.100 183 N CA -0.156 52.907 53.050 0.021 0.000 0.946 183 N CB 0.669 39.170 38.487 0.024 0.000 1.227 183 N HN 0.869 nan 8.380 nan 0.000 0.508 184 G N 2.216 111.029 108.800 0.023 0.000 4.125 184 G HA2 0.274 4.231 3.960 -0.005 0.000 0.301 184 G HA3 0.274 4.231 3.960 -0.005 0.000 0.301 184 G C 1.039 175.909 174.900 -0.050 0.000 1.273 184 G CA -0.176 44.952 45.100 0.048 0.000 1.095 184 G HN 0.641 nan 8.290 nan 0.000 0.582 185 A N 0.088 122.829 122.820 -0.132 0.000 1.940 185 A HA -0.045 4.272 4.320 -0.005 0.000 0.219 185 A C 1.534 178.881 177.584 -0.395 0.000 1.176 185 A CA 0.938 52.789 52.037 -0.310 0.000 0.631 185 A CB -0.336 18.391 19.000 -0.456 0.000 0.814 185 A HN 0.511 nan 8.150 nan 0.000 0.446 186 Y N -1.626 118.599 120.300 -0.123 0.000 2.532 186 Y HA 0.421 4.968 4.550 -0.005 0.000 0.283 186 Y C 1.925 177.781 175.900 -0.073 0.000 1.181 186 Y CA 0.143 58.189 58.100 -0.091 0.000 1.256 186 Y CB 0.297 38.669 38.460 -0.147 0.000 1.112 186 Y HN 0.378 nan 8.280 nan 0.000 0.521 187 A N -0.476 122.331 122.820 -0.021 0.000 1.995 187 A HA 0.262 4.579 4.320 -0.005 0.000 0.200 187 A C 0.552 178.062 177.584 -0.124 0.000 1.566 187 A CA -0.167 51.803 52.037 -0.111 0.000 0.895 187 A CB -0.169 18.813 19.000 -0.032 0.000 1.046 187 A HN 0.177 nan 8.150 nan 0.000 0.523 188 I N 1.322 121.867 120.570 -0.042 0.000 2.664 188 I HA 0.305 4.472 4.170 -0.005 0.000 0.284 188 I C 1.410 177.581 176.117 0.091 0.000 1.154 188 I CA 1.332 62.657 61.300 0.042 0.000 1.402 188 I CB 0.140 38.199 38.000 0.098 0.000 1.395 188 I HN 0.639 nan 8.210 nan 0.000 0.545 189 G N 5.038 113.952 108.800 0.190 0.000 2.179 189 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.220 189 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.220 189 G C 0.945 175.878 174.900 0.056 0.000 0.990 189 G CA 0.158 45.372 45.100 0.190 0.000 0.646 189 G HN 0.612 nan 8.290 nan 0.000 0.517 190 R N -0.604 119.849 120.500 -0.078 0.000 2.197 190 R HA 0.527 4.864 4.340 -0.005 0.000 0.188 190 R C 1.409 177.535 176.300 -0.290 0.000 1.015 190 R CA 0.876 56.882 56.100 -0.157 0.000 1.132 190 R CB 0.099 30.177 30.300 -0.369 0.000 1.134 190 R HN 0.556 nan 8.270 nan 0.000 0.560 191 M N 1.024 120.232 119.600 -0.654 0.000 2.644 191 M HA 0.607 5.084 4.480 -0.005 0.000 0.304 191 M C -2.699 173.367 176.300 -0.391 0.000 1.215 191 M CA -2.244 52.555 55.300 -0.835 0.000 0.871 191 M CB 2.503 34.053 32.600 -1.751 0.000 1.740 191 M HN -0.213 nan 8.290 nan 0.000 0.464 192 P HA 0.255 nan 4.420 nan 0.000 0.271 192 P C -1.014 176.176 177.300 -0.183 0.000 1.216 192 P CA -0.139 62.838 63.100 -0.205 0.000 0.771 192 P CB 1.027 32.661 31.700 -0.111 0.000 0.864 193 V N -0.629 119.150 119.914 -0.225 0.000 3.049 193 V HA 0.809 4.926 4.120 -0.005 0.000 0.309 193 V C -0.928 175.055 176.094 -0.185 0.000 1.148 193 V CA -0.870 61.336 62.300 -0.156 0.000 0.990 193 V CB 1.952 33.711 31.823 -0.108 0.000 1.039 193 V HN 0.596 nan 8.190 nan 0.000 0.430 194 S N 2.125 117.742 115.700 -0.139 0.000 2.677 194 S HA 0.538 5.005 4.470 -0.005 0.000 0.283 194 S C 0.124 174.657 174.600 -0.112 0.000 1.159 194 S CA -0.358 57.768 58.200 -0.123 0.000 1.001 194 S CB 1.597 64.736 63.200 -0.102 0.000 1.032 194 S HN 1.235 nan 8.310 nan 0.000 0.487 195 L N 7.011 128.176 121.223 -0.097 0.000 2.017 195 L HA -0.018 4.319 4.340 -0.005 0.000 0.208 195 L C 2.448 179.264 176.870 -0.090 0.000 1.073 195 L CA 2.416 57.200 54.840 -0.093 0.000 0.745 195 L CB -0.679 41.337 42.059 -0.071 0.000 0.894 195 L HN 0.872 nan 8.230 nan 0.000 0.432 196 K N -1.601 118.756 120.400 -0.073 0.000 2.026 196 K HA -0.172 4.145 4.320 -0.005 0.000 0.208 196 K C 1.775 178.334 176.600 -0.068 0.000 1.048 196 K CA 1.457 57.706 56.287 -0.063 0.000 0.929 196 K CB -0.735 31.735 32.500 -0.048 0.000 0.713 196 K HN 0.241 nan 8.250 nan 0.000 0.439 197 E N 1.152 121.309 120.200 -0.072 0.000 2.160 197 E HA -0.139 4.208 4.350 -0.005 0.000 0.195 197 E C 2.087 178.635 176.600 -0.086 0.000 0.991 197 E CA 1.130 57.488 56.400 -0.070 0.000 0.810 197 E CB -0.208 29.450 29.700 -0.069 0.000 0.742 197 E HN 0.521 nan 8.360 nan 0.000 0.466 198 I N -0.426 120.077 120.570 -0.113 0.000 2.500 198 I HA -0.040 4.127 4.170 -0.005 0.000 0.252 198 I C 1.320 177.363 176.117 -0.122 0.000 1.142 198 I CA 0.740 61.953 61.300 -0.146 0.000 1.451 198 I CB -0.151 37.727 38.000 -0.204 0.000 1.093 198 I HN 0.156 nan 8.210 nan 0.000 0.430 199 G N 1.775 110.515 108.800 -0.100 0.000 2.204 199 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.244 199 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.244 199 G C 0.016 174.864 174.900 -0.086 0.000 1.062 199 G CA 0.090 45.141 45.100 -0.081 0.000 0.798 199 G HN 0.619 nan 8.290 nan 0.000 0.496 200 A N -1.068 121.690 122.820 -0.103 0.000 2.346 200 A HA 0.829 5.146 4.320 -0.005 0.000 0.313 200 A C 0.727 178.222 177.584 -0.149 0.000 1.140 200 A CA 0.360 52.329 52.037 -0.112 0.000 0.826 200 A CB 0.892 19.820 19.000 -0.121 0.000 1.332 200 A HN 0.108 nan 8.150 nan 0.000 0.457 201 D N -0.720 119.534 120.400 -0.243 0.000 2.162 201 D HA 0.185 4.822 4.640 -0.005 0.000 0.205 201 D C -0.487 175.284 176.300 -0.883 0.000 0.964 201 D CA 1.526 55.183 54.000 -0.572 0.000 0.847 201 D CB -0.009 40.262 40.800 -0.881 0.000 0.988 201 D HN 0.415 nan 8.370 nan 0.000 0.480 202 F N -0.251 119.596 119.950 -0.171 0.000 2.576 202 F HA 0.526 5.049 4.527 -0.006 0.000 0.313 202 F C -0.667 175.063 175.800 -0.117 0.000 1.078 202 F CA -1.381 56.519 58.000 -0.166 0.000 0.921 202 F CB 1.785 40.645 39.000 -0.234 0.000 1.232 202 F HN -0.309 nan 8.300 nan 0.000 0.459 203 I N 2.224 122.851 120.570 0.094 0.000 2.582 203 I HA 0.759 4.926 4.170 -0.005 0.000 0.292 203 I C -1.597 174.534 176.117 0.024 0.000 1.066 203 I CA -0.810 60.507 61.300 0.028 0.000 1.053 203 I CB 1.870 39.863 38.000 -0.011 0.000 1.241 203 I HN 0.339 nan 8.210 nan 0.000 0.421 204 V N 6.517 126.432 119.914 0.002 0.000 2.604 204 V HA 0.939 5.056 4.120 -0.005 0.000 0.305 204 V C 0.254 176.327 176.094 -0.036 0.000 1.043 204 V CA -0.309 61.979 62.300 -0.021 0.000 0.888 204 V CB 1.481 33.279 31.823 -0.043 0.000 0.995 204 V HN 0.928 nan 8.190 nan 0.000 0.429 205 G N 1.424 110.199 108.800 -0.042 0.000 2.605 205 G HA2 0.604 4.561 3.960 -0.005 0.000 0.296 205 G HA3 0.604 4.561 3.960 -0.005 0.000 0.296 205 G C -1.235 173.591 174.900 -0.125 0.000 1.304 205 G CA -0.576 44.485 45.100 -0.066 0.000 0.941 205 G HN 0.655 nan 8.290 nan 0.000 0.475 206 S N -0.814 114.759 115.700 -0.212 0.000 2.530 206 S HA 0.524 4.992 4.470 -0.005 0.000 0.322 206 S C 1.365 175.782 174.600 -0.304 0.000 1.085 206 S CA 0.156 58.145 58.200 -0.353 0.000 1.096 206 S CB 1.056 63.905 63.200 -0.586 0.000 0.988 206 S HN 1.024 nan 8.310 nan 0.000 0.466 207 G N 3.272 111.962 108.800 -0.183 0.000 2.408 207 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.217 207 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.217 207 G C 1.276 176.154 174.900 -0.036 0.000 1.150 207 G CA 0.936 46.008 45.100 -0.047 0.000 0.776 207 G HN 0.933 nan 8.290 nan 0.000 0.542 208 H N 1.060 120.088 119.070 -0.070 0.000 2.512 208 H HA 0.095 4.648 4.556 -0.005 0.000 0.279 208 H C 1.942 177.227 175.328 -0.071 0.000 0.999 208 H CA 1.268 57.279 56.048 -0.061 0.000 1.283 208 H CB -0.189 29.539 29.762 -0.058 0.000 1.421 208 H HN 0.554 nan 8.280 nan 0.000 0.554 209 K N 0.709 120.907 120.400 -0.336 0.000 2.352 209 K HA 0.250 4.567 4.320 -0.005 0.000 0.194 209 K C 0.662 177.140 176.600 -0.202 0.000 1.038 209 K CA 0.562 56.698 56.287 -0.252 0.000 1.023 209 K CB 0.599 32.836 32.500 -0.439 0.000 0.840 209 K HN -0.010 nan 8.250 nan 0.000 0.519 210 S N 0.220 115.800 115.700 -0.200 0.000 2.993 210 S HA 0.339 4.806 4.470 -0.005 0.000 0.257 210 S C 0.360 174.924 174.600 -0.060 0.000 0.997 210 S CA -0.516 57.596 58.200 -0.147 0.000 1.191 210 S CB 0.433 63.534 63.200 -0.165 0.000 1.143 210 S HN 0.175 nan 8.310 nan 0.000 0.655 211 M N 0.873 120.457 119.600 -0.026 0.000 2.625 211 M HA 0.386 4.863 4.480 -0.005 0.000 0.396 211 M C 0.637 176.969 176.300 0.052 0.000 1.174 211 M CA -0.086 55.235 55.300 0.034 0.000 0.898 211 M CB 0.857 33.485 32.600 0.046 0.000 1.450 211 M HN 0.207 nan 8.290 nan 0.000 0.522 212 A N 0.816 123.665 122.820 0.048 0.000 2.799 212 A HA -0.069 4.248 4.320 -0.005 0.000 0.287 212 A C 0.442 178.044 177.584 0.029 0.000 1.484 212 A CA 1.047 53.113 52.037 0.050 0.000 0.813 212 A CB -1.966 17.072 19.000 0.064 0.000 1.009 212 A HN 0.733 nan 8.150 nan 0.000 0.545 213 A N -0.512 122.325 122.820 0.029 0.000 2.309 213 A HA 0.960 5.277 4.320 -0.005 0.000 0.317 213 A C 0.611 178.205 177.584 0.017 0.000 1.134 213 A CA 0.434 52.476 52.037 0.009 0.000 0.866 213 A CB 0.864 19.865 19.000 0.002 0.000 1.329 213 A HN 1.967 nan 8.150 nan 0.000 0.477 214 S N -0.949 114.736 115.700 -0.025 0.000 2.776 214 S HA 0.815 5.282 4.470 -0.005 0.000 0.306 214 S C 0.773 175.318 174.600 -0.092 0.000 1.114 214 S CA 0.032 58.205 58.200 -0.045 0.000 0.973 214 S CB 0.368 63.528 63.200 -0.066 0.000 1.250 214 S HN 2.670 nan 8.310 nan 0.000 0.549 215 G N 0.977 109.695 108.800 -0.137 0.000 2.681 215 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.320 215 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.320 215 G C -2.886 171.840 174.900 -0.290 0.000 1.339 215 G CA -0.199 44.788 45.100 -0.188 0.000 0.916 215 G HN 0.813 nan 8.290 nan 0.000 0.559 216 P HA 0.604 nan 4.420 nan 0.000 0.293 216 P C -0.493 176.758 177.300 -0.082 0.000 1.300 216 P CA -0.033 62.870 63.100 -0.328 0.000 0.792 216 P CB 1.362 32.930 31.700 -0.220 0.000 0.925 217 I N 1.991 122.622 120.570 0.101 0.000 2.743 217 I HA 0.668 4.835 4.170 -0.005 0.000 0.292 217 I C -1.054 175.128 176.117 0.108 0.000 1.343 217 I CA -0.446 60.905 61.300 0.085 0.000 1.038 217 I CB 2.234 40.255 38.000 0.035 0.000 1.311 217 I HN 0.495 nan 8.210 nan 0.000 0.426 218 G N 5.170 113.993 108.800 0.039 0.000 2.730 218 G HA2 0.739 4.696 3.960 -0.005 0.000 0.289 218 G HA3 0.739 4.696 3.960 -0.005 0.000 0.289 218 G C -1.999 172.898 174.900 -0.004 0.000 1.341 218 G CA -0.595 44.505 45.100 -0.002 0.000 0.932 218 G HN 0.451 nan 8.290 nan 0.000 0.481 219 V N 0.675 120.580 119.914 -0.015 0.000 2.789 219 V HA 0.760 4.877 4.120 -0.005 0.000 0.311 219 V C -0.370 175.716 176.094 -0.014 0.000 1.073 219 V CA -0.666 61.629 62.300 -0.009 0.000 0.921 219 V CB 1.920 33.753 31.823 0.016 0.000 1.009 219 V HN 0.878 nan 8.190 nan 0.000 0.426 220 M N 3.367 122.955 119.600 -0.019 0.000 2.326 220 M HA 0.809 5.286 4.480 -0.005 0.000 0.292 220 M C -0.655 175.646 176.300 0.002 0.000 1.081 220 M CA -0.250 55.045 55.300 -0.009 0.000 0.919 220 M CB 2.128 34.715 32.600 -0.022 0.000 1.634 220 M HN 0.799 nan 8.290 nan 0.000 0.451 221 G N 5.820 114.638 108.800 0.030 0.000 2.591 221 G HA2 0.807 4.764 3.960 -0.005 0.000 0.306 221 G HA3 0.807 4.764 3.960 -0.005 0.000 0.306 221 G C -1.247 173.697 174.900 0.073 0.000 1.334 221 G CA -0.827 44.291 45.100 0.031 0.000 0.981 221 G HN 0.914 nan 8.290 nan 0.000 0.491 222 M N -0.062 119.582 119.600 0.073 0.000 2.683 222 M HA 0.635 5.112 4.480 -0.005 0.000 0.274 222 M C -1.208 175.127 176.300 0.057 0.000 1.272 222 M CA -1.135 54.204 55.300 0.065 0.000 0.833 222 M CB 2.038 34.773 32.600 0.224 0.000 1.708 222 M HN 0.247 nan 8.290 nan 0.000 0.463 223 K N 1.033 121.479 120.400 0.077 0.000 2.350 223 K HA 0.086 4.403 4.320 -0.005 0.000 0.279 223 K C 0.391 177.061 176.600 0.116 0.000 1.027 223 K CA -0.115 56.225 56.287 0.089 0.000 0.969 223 K CB 1.111 33.667 32.500 0.092 0.000 0.954 223 K HN 0.762 nan 8.250 nan 0.000 0.474 224 E N 2.985 123.214 120.200 0.048 0.000 2.352 224 E HA -0.265 4.082 4.350 -0.005 0.000 0.203 224 E C 1.300 177.906 176.600 0.011 0.000 1.024 224 E CA 1.947 58.370 56.400 0.037 0.000 0.842 224 E CB 0.076 29.782 29.700 0.010 0.000 0.753 224 E HN 0.669 nan 8.360 nan 0.000 0.508 225 E N -1.424 118.741 120.200 -0.058 0.000 2.358 225 E HA -0.158 4.189 4.350 -0.005 0.000 0.195 225 E C 1.251 177.717 176.600 -0.224 0.000 1.010 225 E CA 0.735 57.011 56.400 -0.206 0.000 0.856 225 E CB -0.403 29.067 29.700 -0.383 0.000 0.795 225 E HN 0.471 nan 8.360 nan 0.000 0.504 226 W N 0.779 122.081 121.300 0.003 0.000 3.114 226 W HA 0.427 5.086 4.660 -0.002 0.000 0.279 226 W C 2.294 178.864 176.519 0.085 0.000 1.277 226 W CA 0.116 57.503 57.345 0.071 0.000 1.630 226 W CB 0.391 29.943 29.460 0.153 0.000 1.087 226 W HN 0.113 nan 8.180 nan 0.000 0.637 227 A N 0.817 123.793 122.820 0.259 0.000 2.131 227 A HA -0.178 4.139 4.320 -0.005 0.000 0.220 227 A C 1.695 179.360 177.584 0.135 0.000 1.158 227 A CA 1.439 53.581 52.037 0.176 0.000 0.665 227 A CB -0.294 18.777 19.000 0.119 0.000 0.795 227 A HN 0.214 nan 8.150 nan 0.000 0.460 228 E N -0.534 119.736 120.200 0.118 0.000 2.442 228 E HA 0.008 4.355 4.350 -0.005 0.000 0.195 228 E C 1.147 177.806 176.600 0.099 0.000 1.030 228 E CA 0.327 56.773 56.400 0.078 0.000 0.869 228 E CB -0.052 29.666 29.700 0.029 0.000 0.857 228 E HN 0.624 nan 8.360 nan 0.000 0.505 229 I N -0.246 120.424 120.570 0.167 0.000 4.049 229 I HA -0.035 4.132 4.170 -0.005 0.000 0.237 229 I C 2.355 178.561 176.117 0.147 0.000 1.076 229 I CA 0.160 61.567 61.300 0.178 0.000 1.610 229 I CB -1.466 36.723 38.000 0.316 0.000 1.544 229 I HN -0.173 nan 8.210 nan 0.000 0.458 230 V N 1.582 121.609 119.914 0.189 0.000 2.380 230 V HA -0.202 3.915 4.120 -0.005 0.000 0.251 230 V C 1.817 177.953 176.094 0.070 0.000 1.063 230 V CA 1.578 63.928 62.300 0.083 0.000 1.055 230 V CB -0.483 31.378 31.823 0.064 0.000 0.657 230 V HN 0.260 nan 8.190 nan 0.000 0.455 231 L N 0.461 121.745 121.223 0.101 0.000 2.928 231 L HA 0.260 4.597 4.340 -0.005 0.000 0.246 231 L C 1.022 177.938 176.870 0.075 0.000 1.239 231 L CA 0.042 54.929 54.840 0.078 0.000 1.035 231 L CB -0.567 41.542 42.059 0.083 0.000 1.360 231 L HN 0.399 nan 8.230 nan 0.000 0.529 232 R N -0.374 120.170 120.500 0.074 0.000 2.698 232 R HA 0.187 4.524 4.340 -0.005 0.000 0.266 232 R C -0.079 176.259 176.300 0.063 0.000 1.026 232 R CA -0.247 55.892 56.100 0.065 0.000 1.102 232 R CB 0.511 30.847 30.300 0.059 0.000 0.978 232 R HN 0.012 nan 8.270 nan 0.000 0.436 233 R N 1.061 121.597 120.500 0.061 0.000 2.553 233 R HA 0.151 4.489 4.340 -0.005 0.000 0.263 233 R C 0.106 176.449 176.300 0.071 0.000 1.066 233 R CA -0.638 55.502 56.100 0.067 0.000 1.135 233 R CB 1.401 31.739 30.300 0.063 0.000 1.148 233 R HN 0.804 nan 8.270 nan 0.000 0.558 234 S N 0.498 116.253 115.700 0.092 0.000 2.565 234 S HA 0.017 4.484 4.470 -0.005 0.000 0.276 234 S C 1.005 175.649 174.600 0.074 0.000 1.326 234 S CA -0.431 57.834 58.200 0.108 0.000 1.045 234 S CB 0.722 64.034 63.200 0.187 0.000 0.918 234 S HN 0.386 nan 8.310 nan 0.000 0.505 235 E N 3.410 123.642 120.200 0.053 0.000 2.150 235 E HA -0.119 4.228 4.350 -0.005 0.000 0.193 235 E C 1.547 178.131 176.600 -0.028 0.000 0.985 235 E CA 1.112 57.522 56.400 0.016 0.000 0.814 235 E CB -0.067 29.642 29.700 0.014 0.000 0.752 235 E HN 0.788 nan 8.360 nan 0.000 0.466 236 K N -0.484 119.883 120.400 -0.054 0.000 2.244 236 K HA 0.001 4.319 4.320 -0.005 0.000 0.200 236 K C 0.099 176.449 176.600 -0.417 0.000 1.052 236 K CA 0.249 56.382 56.287 -0.255 0.000 0.980 236 K CB 0.369 32.662 32.500 -0.345 0.000 0.838 236 K HN -0.034 nan 8.250 nan 0.000 0.481 237 Y N 1.816 122.127 120.300 0.018 0.000 2.902 237 Y HA 0.279 4.827 4.550 -0.004 0.000 0.353 237 Y C 0.090 176.003 175.900 0.022 0.000 1.116 237 Y CA -0.671 57.441 58.100 0.019 0.000 1.222 237 Y CB 1.007 39.479 38.460 0.020 0.000 1.302 237 Y HN -0.093 nan 8.280 nan 0.000 0.590 238 K N 0.639 121.087 120.400 0.080 0.000 2.520 238 K HA -0.196 4.121 4.320 -0.005 0.000 0.197 238 K C 1.194 177.842 176.600 0.080 0.000 1.044 238 K CA 1.274 57.599 56.287 0.065 0.000 0.938 238 K CB 0.009 32.526 32.500 0.028 0.000 0.767 238 K HN 0.643 nan 8.250 nan 0.000 0.481 239 N N 0.273 119.038 118.700 0.108 0.000 2.325 239 N HA -0.034 4.703 4.740 -0.005 0.000 0.182 239 N C -0.037 175.532 175.510 0.097 0.000 1.088 239 N CA 0.189 53.297 53.050 0.096 0.000 0.879 239 N CB 0.386 38.931 38.487 0.096 0.000 0.983 239 N HN -0.097 nan 8.380 nan 0.000 0.471 240 K N 1.395 121.864 120.400 0.115 0.000 2.118 240 K HA 0.316 4.633 4.320 -0.005 0.000 0.254 240 K C -0.408 176.239 176.600 0.078 0.000 0.961 240 K CA -0.327 56.011 56.287 0.086 0.000 0.876 240 K CB 1.667 34.211 32.500 0.074 0.000 1.077 240 K HN 0.179 nan 8.250 nan 0.000 0.440 241 E N 1.496 121.731 120.200 0.058 0.000 2.109 241 E HA 0.097 4.445 4.350 -0.005 0.000 0.278 241 E C 0.994 177.623 176.600 0.048 0.000 0.954 241 E CA -0.370 56.063 56.400 0.055 0.000 0.779 241 E CB 1.271 31.000 29.700 0.049 0.000 1.093 241 E HN 0.163 nan 8.360 nan 0.000 0.401 242 V N 2.905 122.854 119.914 0.058 0.000 2.278 242 V HA -0.313 3.804 4.120 -0.005 0.000 0.251 242 V C 2.014 178.136 176.094 0.048 0.000 1.062 242 V CA 2.119 64.453 62.300 0.058 0.000 1.038 242 V CB -0.344 31.522 31.823 0.070 0.000 0.646 242 V HN 0.644 nan 8.190 nan 0.000 0.447 243 E N -0.374 119.852 120.200 0.044 0.000 2.347 243 E HA -0.016 4.331 4.350 -0.005 0.000 0.196 243 E C 1.454 178.066 176.600 0.019 0.000 1.008 243 E CA 0.641 57.059 56.400 0.029 0.000 0.852 243 E CB -0.053 29.657 29.700 0.016 0.000 0.783 243 E HN 0.631 nan 8.360 nan 0.000 0.505 244 L N 0.054 121.288 121.223 0.018 0.000 2.818 244 L HA 0.269 4.606 4.340 -0.005 0.000 0.243 244 L C 0.176 177.049 176.870 0.006 0.000 1.185 244 L CA -0.245 54.601 54.840 0.011 0.000 0.988 244 L CB 0.043 42.106 42.059 0.007 0.000 1.292 244 L HN 0.059 nan 8.230 nan 0.000 0.519 245 L N 1.245 122.473 121.223 0.008 0.000 3.851 245 L HA -0.320 4.017 4.340 -0.005 0.000 0.438 245 L C 1.340 178.199 176.870 -0.018 0.000 1.171 245 L CA 0.567 55.404 54.840 -0.005 0.000 0.895 245 L CB -2.108 39.944 42.059 -0.012 0.000 1.800 245 L HN 0.676 nan 8.230 nan 0.000 0.960 246 G N -1.425 107.370 108.800 -0.007 0.000 2.186 246 G HA2 -0.403 3.554 3.960 -0.005 0.000 0.266 246 G HA3 -0.403 3.554 3.960 -0.005 0.000 0.266 246 G C 0.556 175.448 174.900 -0.014 0.000 0.982 246 G CA 0.330 45.422 45.100 -0.013 0.000 0.670 246 G HN 0.641 nan 8.290 nan 0.000 0.533 247 C N 1.861 121.153 119.300 -0.012 0.000 2.648 247 C HA 0.536 4.993 4.460 -0.005 0.000 0.415 247 C C 2.072 177.059 174.990 -0.004 0.000 1.366 247 C CA 0.928 59.938 59.018 -0.013 0.000 1.756 247 C CB -0.324 27.407 27.740 -0.016 0.000 2.549 247 C HN 0.671 nan 8.230 nan 0.000 0.597 248 T N 2.748 117.301 114.554 -0.002 0.000 3.069 248 T HA 0.274 4.621 4.350 -0.005 0.000 0.252 248 T C 1.196 175.893 174.700 -0.005 0.000 1.053 248 T CA 0.451 62.555 62.100 0.008 0.000 0.964 248 T CB -0.128 68.753 68.868 0.020 0.000 1.005 248 T HN 1.726 nan 8.240 nan 0.000 0.532 249 A N 1.684 124.494 122.820 -0.017 0.000 2.642 249 A HA -0.271 4.046 4.320 -0.005 0.000 0.307 249 A C 0.843 178.396 177.584 -0.053 0.000 1.512 249 A CA 0.990 53.007 52.037 -0.034 0.000 0.861 249 A CB -1.874 17.106 19.000 -0.033 0.000 0.991 249 A HN 0.696 nan 8.150 nan 0.000 0.449 250 R N -0.739 119.735 120.500 -0.045 0.000 2.679 250 R HA 0.495 4.832 4.340 -0.005 0.000 0.269 250 R C 0.804 177.033 176.300 -0.118 0.000 1.076 250 R CA 0.976 57.034 56.100 -0.069 0.000 1.160 250 R CB 0.438 30.723 30.300 -0.026 0.000 1.054 250 R HN 1.389 nan 8.270 nan 0.000 0.507 251 G N -0.122 108.545 108.800 -0.222 0.000 2.345 251 G HA2 0.196 4.153 3.960 -0.005 0.000 0.285 251 G HA3 0.196 4.153 3.960 -0.005 0.000 0.285 251 G C -0.264 174.262 174.900 -0.623 0.000 1.297 251 G CA -0.153 44.696 45.100 -0.418 0.000 0.875 251 G HN 0.628 nan 8.290 nan 0.000 0.506 252 A N -0.908 121.400 122.820 -0.853 0.000 2.019 252 A HA 0.151 4.468 4.320 -0.005 0.000 0.219 252 A C 2.446 179.812 177.584 -0.363 0.000 1.164 252 A CA 3.005 54.631 52.037 -0.685 0.000 0.644 252 A CB -0.991 17.634 19.000 -0.625 0.000 0.805 252 A HN 1.068 nan 8.150 nan 0.000 0.449 253 T N -0.088 114.285 114.554 -0.302 0.000 2.607 253 T HA -0.183 4.164 4.350 -0.005 0.000 0.267 253 T C 1.812 176.409 174.700 -0.171 0.000 1.049 253 T CA 1.914 63.897 62.100 -0.194 0.000 1.162 253 T CB -0.316 68.454 68.868 -0.162 0.000 0.863 253 T HN 0.438 nan 8.240 nan 0.000 0.424 254 I N 0.867 121.326 120.570 -0.185 0.000 2.353 254 I HA -0.063 4.104 4.170 -0.005 0.000 0.248 254 I C 1.739 177.712 176.117 -0.239 0.000 1.119 254 I CA 0.895 62.083 61.300 -0.187 0.000 1.417 254 I CB -0.295 37.613 38.000 -0.153 0.000 1.078 254 I HN 0.155 nan 8.210 nan 0.000 0.421 255 I N 0.843 121.279 120.570 -0.225 0.000 2.099 255 I HA -0.294 3.873 4.170 -0.005 0.000 0.239 255 I C 2.728 178.740 176.117 -0.175 0.000 1.066 255 I CA 2.230 63.414 61.300 -0.195 0.000 1.324 255 I CB -2.245 35.649 38.000 -0.177 0.000 1.037 255 I HN 0.384 nan 8.210 nan 0.000 0.401 256 T N 0.340 114.801 114.554 -0.155 0.000 2.699 256 T HA -0.228 4.120 4.350 -0.005 0.000 0.268 256 T C 2.005 176.642 174.700 -0.105 0.000 1.036 256 T CA 1.439 63.474 62.100 -0.108 0.000 1.147 256 T CB -1.018 67.795 68.868 -0.091 0.000 0.862 256 T HN 0.211 nan 8.240 nan 0.000 0.446 257 L N 0.515 121.656 121.223 -0.137 0.000 2.012 257 L HA 0.045 4.382 4.340 -0.005 0.000 0.210 257 L C 2.726 179.475 176.870 -0.202 0.000 1.073 257 L CA 1.866 56.630 54.840 -0.127 0.000 0.748 257 L CB -0.610 41.363 42.059 -0.145 0.000 0.891 257 L HN 0.295 nan 8.230 nan 0.000 0.431 258 M N -1.309 118.044 119.600 -0.412 0.000 2.077 258 M HA -0.183 4.294 4.480 -0.005 0.000 0.261 258 M C 2.342 178.546 176.300 -0.160 0.000 1.070 258 M CA 1.787 56.776 55.300 -0.520 0.000 1.125 258 M CB -0.639 31.579 32.600 -0.638 0.000 1.339 258 M HN 0.442 nan 8.290 nan 0.000 0.409 259 A N -0.182 122.570 122.820 -0.114 0.000 1.927 259 A HA -0.189 4.128 4.320 -0.005 0.000 0.220 259 A C 2.228 179.821 177.584 0.016 0.000 1.185 259 A CA 2.442 54.458 52.037 -0.035 0.000 0.639 259 A CB -0.859 18.119 19.000 -0.037 0.000 0.820 259 A HN 0.501 nan 8.150 nan 0.000 0.451 260 S N -1.905 113.808 115.700 0.022 0.000 2.496 260 S HA 0.071 4.538 4.470 -0.005 0.000 0.224 260 S C 1.385 176.062 174.600 0.128 0.000 0.996 260 S CA 0.379 58.618 58.200 0.066 0.000 0.927 260 S CB -0.462 62.766 63.200 0.047 0.000 0.774 260 S HN 0.574 nan 8.310 nan 0.000 0.524 261 F N 3.218 123.139 119.950 -0.048 0.000 2.120 261 F HA -0.134 4.390 4.527 -0.005 0.000 0.300 261 F C -1.017 174.776 175.800 -0.012 0.000 1.095 261 F CA 1.493 59.461 58.000 -0.054 0.000 1.249 261 F CB -0.960 38.026 39.000 -0.023 0.000 0.995 261 F HN 0.206 nan 8.300 nan 0.000 0.480 262 P HA -0.239 nan 4.420 nan 0.000 0.215 262 P C 1.566 178.831 177.300 -0.059 0.000 1.157 262 P CA 1.959 65.037 63.100 -0.036 0.000 0.868 262 P CB -0.403 31.336 31.700 0.065 0.000 0.788 263 H N -0.244 118.793 119.070 -0.054 0.000 2.421 263 H HA -0.052 4.501 4.556 -0.005 0.000 0.298 263 H C 1.668 176.972 175.328 -0.040 0.000 1.087 263 H CA 1.206 57.238 56.048 -0.026 0.000 1.330 263 H CB -0.378 29.388 29.762 0.007 0.000 1.388 263 H HN -0.111 nan 8.280 nan 0.000 0.526 264 V N 1.546 121.451 119.914 -0.016 0.000 2.427 264 V HA -0.182 3.935 4.120 -0.005 0.000 0.248 264 V C 2.824 178.831 176.094 -0.145 0.000 1.051 264 V CA 1.398 63.665 62.300 -0.055 0.000 1.048 264 V CB -0.375 31.404 31.823 -0.072 0.000 0.666 264 V HN 0.373 nan 8.190 nan 0.000 0.456 265 R N -0.050 120.249 120.500 -0.334 0.000 2.080 265 R HA -0.228 4.109 4.340 -0.005 0.000 0.236 265 R C 2.315 178.579 176.300 -0.059 0.000 1.137 265 R CA 1.982 57.975 56.100 -0.178 0.000 0.943 265 R CB -0.405 29.700 30.300 -0.325 0.000 0.846 265 R HN 0.588 nan 8.270 nan 0.000 0.431 266 E N 1.183 121.308 120.200 -0.124 0.000 2.023 266 E HA -0.217 4.130 4.350 -0.005 0.000 0.196 266 E C 2.029 178.570 176.600 -0.097 0.000 1.003 266 E CA 1.525 57.861 56.400 -0.106 0.000 0.809 266 E CB -0.264 29.346 29.700 -0.149 0.000 0.755 266 E HN 0.141 nan 8.360 nan 0.000 0.449 267 R N 1.086 121.473 120.500 -0.188 0.000 2.178 267 R HA -0.214 4.123 4.340 -0.005 0.000 0.257 267 R C 2.391 178.740 176.300 0.081 0.000 1.163 267 R CA 2.099 58.143 56.100 -0.094 0.000 0.981 267 R CB -1.012 29.236 30.300 -0.087 0.000 0.878 267 R HN 0.602 nan 8.270 nan 0.000 0.454 268 I N -1.876 118.751 120.570 0.096 0.000 3.001 268 I HA -0.062 4.106 4.170 -0.005 0.000 0.268 268 I C 1.054 177.258 176.117 0.145 0.000 1.267 268 I CA 1.079 62.466 61.300 0.146 0.000 1.472 268 I CB -0.185 37.860 38.000 0.076 0.000 1.089 268 I HN -0.013 nan 8.210 nan 0.000 0.468 269 K N 1.657 122.108 120.400 0.086 0.000 2.555 269 K HA -0.013 4.304 4.320 -0.005 0.000 0.193 269 K C 1.797 178.449 176.600 0.087 0.000 1.032 269 K CA 0.455 56.786 56.287 0.073 0.000 1.004 269 K CB -0.069 32.450 32.500 0.032 0.000 0.804 269 K HN 0.518 nan 8.250 nan 0.000 0.496 270 R N -0.538 120.033 120.500 0.118 0.000 2.508 270 R HA 0.021 4.358 4.340 -0.005 0.000 0.300 270 R C 1.264 177.643 176.300 0.132 0.000 0.970 270 R CA -0.411 55.740 56.100 0.085 0.000 1.102 270 R CB -0.256 30.064 30.300 0.034 0.000 1.246 270 R HN 0.300 nan 8.270 nan 0.000 0.539 271 W N 2.410 123.726 121.300 0.027 0.000 2.321 271 W HA -0.238 4.419 4.660 -0.004 0.000 0.306 271 W C 0.240 176.770 176.519 0.018 0.000 1.217 271 W CA 1.881 59.252 57.345 0.043 0.000 1.257 271 W CB 0.021 29.510 29.460 0.048 0.000 1.145 271 W HN 0.211 nan 8.180 nan 0.000 0.509 272 D N 0.182 120.553 120.400 -0.049 0.000 2.149 272 D HA -0.214 4.423 4.640 -0.005 0.000 0.198 272 D C 1.818 177.993 176.300 -0.209 0.000 0.990 272 D CA 1.827 55.730 54.000 -0.161 0.000 0.839 272 D CB -0.539 40.242 40.800 -0.030 0.000 0.948 272 D HN 0.462 nan 8.370 nan 0.000 0.460 273 E N 0.762 120.877 120.200 -0.143 0.000 2.031 273 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 273 E C 2.064 178.534 176.600 -0.216 0.000 0.994 273 E CA 0.643 56.961 56.400 -0.137 0.000 0.800 273 E CB 0.024 29.668 29.700 -0.093 0.000 0.752 273 E HN 0.216 nan 8.360 nan 0.000 0.447 274 E N 0.547 120.569 120.200 -0.296 0.000 2.086 274 E HA -0.200 4.147 4.350 -0.005 0.000 0.200 274 E C 2.318 178.639 176.600 -0.465 0.000 1.012 274 E CA 1.261 57.428 56.400 -0.388 0.000 0.812 274 E CB -0.562 28.876 29.700 -0.436 0.000 0.743 274 E HN 0.236 nan 8.360 nan 0.000 0.453 275 V N 1.083 120.601 119.914 -0.661 0.000 2.548 275 V HA -0.151 3.966 4.120 -0.005 0.000 0.249 275 V C 1.944 177.898 176.094 -0.233 0.000 1.055 275 V CA 1.618 63.615 62.300 -0.504 0.000 1.065 275 V CB -0.053 31.415 31.823 -0.591 0.000 0.681 275 V HN 0.034 nan 8.190 nan 0.000 0.462 276 E N 0.729 120.812 120.200 -0.195 0.000 2.072 276 E HA -0.233 4.114 4.350 -0.005 0.000 0.191 276 E C 2.157 178.723 176.600 -0.056 0.000 0.985 276 E CA 1.822 58.165 56.400 -0.096 0.000 0.801 276 E CB -0.344 29.309 29.700 -0.078 0.000 0.750 276 E HN 0.758 nan 8.360 nan 0.000 0.452 277 K N 0.636 120.988 120.400 -0.079 0.000 2.097 277 K HA -0.097 4.220 4.320 -0.005 0.000 0.206 277 K C 2.026 178.641 176.600 0.026 0.000 1.049 277 K CA 1.265 57.535 56.287 -0.029 0.000 0.933 277 K CB -0.040 32.418 32.500 -0.070 0.000 0.717 277 K HN 0.054 nan 8.250 nan 0.000 0.442 278 A N 1.392 124.200 122.820 -0.019 0.000 1.873 278 A HA -0.107 4.210 4.320 -0.005 0.000 0.215 278 A C 2.073 179.748 177.584 0.153 0.000 1.186 278 A CA 1.232 53.305 52.037 0.059 0.000 0.616 278 A CB -0.444 18.568 19.000 0.020 0.000 0.823 278 A HN 0.319 nan 8.150 nan 0.000 0.442 279 R N -0.782 119.767 120.500 0.082 0.000 2.105 279 R HA -0.179 4.158 4.340 -0.005 0.000 0.239 279 R C 2.518 178.878 176.300 0.100 0.000 1.135 279 R CA 1.742 57.894 56.100 0.087 0.000 0.967 279 R CB -0.337 29.985 30.300 0.038 0.000 0.861 279 R HN 0.645 nan 8.270 nan 0.000 0.442 280 R N 0.286 120.844 120.500 0.096 0.000 2.070 280 R HA -0.178 4.159 4.340 -0.005 0.000 0.233 280 R C 2.121 178.496 176.300 0.124 0.000 1.137 280 R CA 1.730 57.882 56.100 0.086 0.000 0.945 280 R CB -0.501 29.844 30.300 0.074 0.000 0.845 280 R HN 0.174 nan 8.270 nan 0.000 0.430 281 F N 1.248 121.218 119.950 0.034 0.000 2.120 281 F HA -0.183 4.341 4.527 -0.005 0.000 0.300 281 F C 2.115 177.955 175.800 0.068 0.000 1.095 281 F CA 1.859 59.887 58.000 0.048 0.000 1.249 281 F CB -0.486 38.558 39.000 0.072 0.000 0.995 281 F HN 0.191 nan 8.300 nan 0.000 0.480 282 A N 0.221 123.234 122.820 0.322 0.000 1.930 282 A HA -0.005 4.312 4.320 -0.005 0.000 0.217 282 A C 2.374 179.990 177.584 0.053 0.000 1.175 282 A CA 1.505 53.701 52.037 0.265 0.000 0.627 282 A CB -1.493 17.636 19.000 0.215 0.000 0.815 282 A HN 0.516 nan 8.150 nan 0.000 0.443 283 A N -0.510 122.323 122.820 0.022 0.000 1.933 283 A HA -0.113 4.205 4.320 -0.005 0.000 0.218 283 A C 1.942 179.481 177.584 -0.074 0.000 1.175 283 A CA 1.999 54.026 52.037 -0.018 0.000 0.628 283 A CB -0.374 18.624 19.000 -0.003 0.000 0.814 283 A HN 0.454 nan 8.150 nan 0.000 0.444 284 E N -0.764 119.354 120.200 -0.137 0.000 2.047 284 E HA -0.099 4.248 4.350 -0.005 0.000 0.191 284 E C 2.090 178.537 176.600 -0.255 0.000 0.987 284 E CA 1.110 57.394 56.400 -0.193 0.000 0.799 284 E CB -0.259 29.290 29.700 -0.252 0.000 0.752 284 E HN 0.434 nan 8.360 nan 0.000 0.449 285 M N 0.546 119.919 119.600 -0.379 0.000 2.149 285 M HA -0.132 4.345 4.480 -0.005 0.000 0.261 285 M C 1.889 178.071 176.300 -0.197 0.000 1.064 285 M CA 1.307 56.367 55.300 -0.400 0.000 1.102 285 M CB -0.873 31.418 32.600 -0.515 0.000 1.369 285 M HN 0.094 nan 8.290 nan 0.000 0.408 286 E N 0.844 120.979 120.200 -0.108 0.000 2.033 286 E HA -0.203 4.144 4.350 -0.005 0.000 0.199 286 E C 2.025 178.580 176.600 -0.075 0.000 1.011 286 E CA 1.412 57.774 56.400 -0.064 0.000 0.815 286 E CB -0.258 29.419 29.700 -0.038 0.000 0.755 286 E HN 0.510 nan 8.360 nan 0.000 0.451 287 K N 0.268 120.620 120.400 -0.080 0.000 2.063 287 K HA -0.094 4.223 4.320 -0.005 0.000 0.208 287 K C 2.235 178.792 176.600 -0.072 0.000 1.048 287 K CA 0.900 57.147 56.287 -0.067 0.000 0.928 287 K CB -0.248 32.214 32.500 -0.064 0.000 0.713 287 K HN 0.152 nan 8.250 nan 0.000 0.442 288 L N -0.262 120.901 121.223 -0.101 0.000 2.622 288 L HA -0.061 4.276 4.340 -0.005 0.000 0.233 288 L C 1.447 178.268 176.870 -0.082 0.000 1.156 288 L CA 0.774 55.561 54.840 -0.089 0.000 0.866 288 L CB -0.361 41.627 42.059 -0.118 0.000 0.980 288 L HN 0.589 nan 8.230 nan 0.000 0.448 289 G N 0.813 109.559 108.800 -0.090 0.000 2.279 289 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.223 289 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.223 289 G C 0.414 175.237 174.900 -0.129 0.000 1.015 289 G CA 0.108 45.154 45.100 -0.090 0.000 0.621 289 G HN 0.367 nan 8.290 nan 0.000 0.506 290 I N 0.929 121.407 120.570 -0.154 0.000 2.352 290 I HA 0.683 4.850 4.170 -0.005 0.000 0.290 290 I C 0.021 176.099 176.117 -0.066 0.000 1.036 290 I CA -0.612 60.583 61.300 -0.174 0.000 1.336 290 I CB 1.064 38.908 38.000 -0.260 0.000 1.407 290 I HN 0.125 nan 8.210 nan 0.000 0.497 291 K N 7.206 127.581 120.400 -0.042 0.000 2.185 291 K HA 0.235 4.552 4.320 -0.005 0.000 0.269 291 K C -0.382 176.216 176.600 -0.004 0.000 0.987 291 K CA -0.686 55.612 56.287 0.019 0.000 0.865 291 K CB 1.168 33.669 32.500 0.003 0.000 1.090 291 K HN 0.753 nan 8.250 nan 0.000 0.450 292 Q N 5.556 125.290 119.800 -0.110 0.000 2.304 292 Q HA 0.120 4.457 4.340 -0.005 0.000 0.260 292 Q C -0.897 174.916 176.000 -0.312 0.000 0.965 292 Q CA -0.285 55.237 55.803 -0.470 0.000 0.898 292 Q CB 0.672 29.119 28.738 -0.484 0.000 1.196 292 Q HN 0.506 nan 8.270 nan 0.000 0.402 293 L N 2.161 123.208 121.223 -0.293 0.000 2.331 293 L HA 0.697 5.034 4.340 -0.005 0.000 0.268 293 L C 1.020 177.803 176.870 -0.145 0.000 1.015 293 L CA 0.633 55.359 54.840 -0.190 0.000 0.807 293 L CB 0.369 42.428 42.059 -0.000 0.000 1.293 293 L HN 0.975 nan 8.230 nan 0.000 0.451 294 G N 0.843 109.534 108.800 -0.181 0.000 2.584 294 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.229 294 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.229 294 G C -0.704 174.211 174.900 0.024 0.000 1.320 294 G CA -0.540 44.521 45.100 -0.066 0.000 0.891 294 G HN 0.577 nan 8.290 nan 0.000 0.573 295 D N 0.884 121.380 120.400 0.160 0.000 2.752 295 D HA 0.182 4.819 4.640 -0.005 0.000 0.225 295 D C 0.649 177.045 176.300 0.160 0.000 1.104 295 D CA 1.334 55.422 54.000 0.147 0.000 0.832 295 D CB -0.047 40.809 40.800 0.093 0.000 1.161 295 D HN 0.695 nan 8.370 nan 0.000 0.505 296 N N 2.218 120.953 118.700 0.058 0.000 2.519 296 N HA 0.281 5.018 4.740 -0.005 0.000 0.286 296 N C -2.524 173.001 175.510 0.026 0.000 1.079 296 N CA -1.391 51.680 53.050 0.035 0.000 0.878 296 N CB 1.062 39.541 38.487 -0.013 0.000 1.375 296 N HN 0.048 nan 8.380 nan 0.000 0.514 297 P HA 0.087 nan 4.420 nan 0.000 0.269 297 P C -0.706 176.656 177.300 0.104 0.000 1.215 297 P CA 0.072 63.206 63.100 0.057 0.000 0.780 297 P CB 0.498 32.221 31.700 0.038 0.000 0.898 298 H N 0.796 119.866 119.070 -0.000 0.000 2.679 298 H HA 0.206 4.760 4.556 -0.005 0.000 0.369 298 H C 0.175 175.524 175.328 0.035 0.000 1.178 298 H CA 0.346 56.404 56.048 0.017 0.000 1.419 298 H CB 0.372 30.142 29.762 0.013 0.000 1.458 298 H HN 0.367 nan 8.280 nan 0.000 0.605 299 N N 0.890 119.442 118.700 -0.247 0.000 2.365 299 N HA 0.116 4.853 4.740 -0.005 0.000 0.257 299 N C -1.304 174.252 175.510 0.077 0.000 1.287 299 N CA -0.170 52.842 53.050 -0.065 0.000 0.882 299 N CB 0.532 39.022 38.487 0.005 0.000 1.250 299 N HN 0.552 nan 8.380 nan 0.000 0.507 300 H N -0.737 118.256 119.070 -0.127 0.000 3.014 300 H HA 0.116 4.669 4.556 -0.005 0.000 0.337 300 H C -0.283 175.137 175.328 0.152 0.000 1.320 300 H CA -0.796 55.344 56.048 0.153 0.000 1.128 300 H CB 1.262 31.063 29.762 0.065 0.000 1.862 300 H HN 0.038 nan 8.280 nan 0.000 0.536 301 D N 2.268 122.520 120.400 -0.246 0.000 2.312 301 D HA -0.094 4.543 4.640 -0.005 0.000 0.211 301 D C 0.390 176.800 176.300 0.184 0.000 0.964 301 D CA 0.172 54.160 54.000 -0.020 0.000 0.877 301 D CB 0.489 41.320 40.800 0.052 0.000 0.924 301 D HN 0.123 nan 8.370 nan 0.000 0.515 302 L N 1.127 122.619 121.223 0.448 0.000 2.278 302 L HA 0.375 4.713 4.340 -0.005 0.000 0.287 302 L C -0.828 176.237 176.870 0.325 0.000 1.072 302 L CA -0.338 54.707 54.840 0.342 0.000 0.819 302 L CB 0.906 43.078 42.059 0.188 0.000 1.176 302 L HN -0.098 nan 8.230 nan 0.000 0.435 303 M N 5.551 125.247 119.600 0.160 0.000 2.395 303 M HA 0.374 4.851 4.480 -0.005 0.000 0.307 303 M C -1.313 174.923 176.300 -0.107 0.000 1.091 303 M CA -0.445 54.773 55.300 -0.135 0.000 0.919 303 M CB 2.285 34.684 32.600 -0.336 0.000 1.662 303 M HN 0.548 nan 8.290 nan 0.000 0.440 304 F N 3.239 122.960 119.950 -0.382 0.000 2.411 304 F HA 0.640 5.165 4.527 -0.005 0.000 0.352 304 F C -1.702 173.855 175.800 -0.405 0.000 1.123 304 F CA -0.888 57.006 58.000 -0.177 0.000 1.044 304 F CB 0.572 39.644 39.000 0.120 0.000 1.135 304 F HN 0.338 nan 8.300 nan 0.000 0.461 305 F N 4.653 124.082 119.950 -0.868 0.000 2.480 305 F HA 0.277 4.802 4.527 -0.005 0.000 0.329 305 F C -0.342 174.958 175.800 -0.833 0.000 1.091 305 F CA -0.841 56.681 58.000 -0.797 0.000 0.972 305 F CB 1.142 39.636 39.000 -0.843 0.000 1.150 305 F HN 0.419 nan 8.300 nan 0.000 0.467 306 H N 2.697 121.546 119.070 -0.368 0.000 2.746 306 H HA 0.620 5.173 4.556 -0.005 0.000 0.269 306 H C -0.919 174.213 175.328 -0.327 0.000 1.248 306 H CA -1.159 54.633 56.048 -0.425 0.000 1.258 306 H CB 0.596 30.278 29.762 -0.134 0.000 1.441 306 H HN 0.630 nan 8.280 nan 0.000 0.508 307 A N 4.630 127.246 122.820 -0.340 0.000 3.000 307 A HA 0.202 4.519 4.320 -0.005 0.000 0.315 307 A C 1.413 178.916 177.584 -0.135 0.000 1.434 307 A CA -0.516 51.396 52.037 -0.208 0.000 1.108 307 A CB -0.194 18.839 19.000 0.054 0.000 1.171 307 A HN 0.779 nan 8.150 nan 0.000 0.524 308 E N 1.188 121.204 120.200 -0.306 0.000 2.051 308 E HA -0.166 4.181 4.350 -0.005 0.000 0.192 308 E C 1.677 178.309 176.600 0.053 0.000 0.991 308 E CA 1.864 58.231 56.400 -0.054 0.000 0.799 308 E CB -0.169 29.471 29.700 -0.100 0.000 0.748 308 E HN 0.507 nan 8.360 nan 0.000 0.449 309 V N -0.075 119.834 119.914 -0.009 0.000 2.794 309 V HA -0.200 3.917 4.120 -0.005 0.000 0.260 309 V C 1.790 177.927 176.094 0.071 0.000 1.103 309 V CA 1.490 63.802 62.300 0.020 0.000 1.125 309 V CB -0.199 31.627 31.823 0.005 0.000 0.702 309 V HN 0.287 nan 8.190 nan 0.000 0.494 310 L N -1.372 119.936 121.223 0.142 0.000 2.298 310 L HA 0.139 4.476 4.340 -0.005 0.000 0.209 310 L C 2.077 179.116 176.870 0.283 0.000 1.084 310 L CA 1.676 56.673 54.840 0.261 0.000 0.816 310 L CB -0.817 41.441 42.059 0.333 0.000 0.967 310 L HN 0.562 nan 8.230 nan 0.000 0.460 311 Y N 0.716 121.085 120.300 0.115 0.000 2.242 311 Y HA -0.195 4.352 4.550 -0.005 0.000 0.291 311 Y C 2.211 178.137 175.900 0.044 0.000 1.137 311 Y CA 1.858 60.017 58.100 0.099 0.000 1.181 311 Y CB -0.101 38.402 38.460 0.073 0.000 0.989 311 Y HN 0.304 nan 8.280 nan 0.000 0.527 312 E N 0.062 120.135 120.200 -0.212 0.000 2.152 312 E HA -0.104 4.243 4.350 -0.005 0.000 0.192 312 E C 2.155 178.607 176.600 -0.247 0.000 0.983 312 E CA 1.236 57.444 56.400 -0.320 0.000 0.818 312 E CB -0.150 29.456 29.700 -0.158 0.000 0.758 312 E HN 0.517 nan 8.360 nan 0.000 0.467 313 I N 1.213 121.660 120.570 -0.205 0.000 2.756 313 I HA -0.199 3.968 4.170 -0.005 0.000 0.262 313 I C 2.299 178.084 176.117 -0.554 0.000 1.225 313 I CA 0.857 61.956 61.300 -0.334 0.000 1.472 313 I CB -0.227 37.530 38.000 -0.405 0.000 1.094 313 I HN 0.132 nan 8.210 nan 0.000 0.454 314 S N 0.281 115.745 115.700 -0.393 0.000 2.461 314 S HA -0.061 4.406 4.470 -0.005 0.000 0.228 314 S C 1.816 176.313 174.600 -0.173 0.000 1.005 314 S CA 0.322 58.368 58.200 -0.257 0.000 0.942 314 S CB -0.165 63.089 63.200 0.091 0.000 0.776 314 S HN 0.384 nan 8.310 nan 0.000 0.514 315 K N 1.656 121.923 120.400 -0.221 0.000 2.217 315 K HA -0.001 4.316 4.320 -0.005 0.000 0.202 315 K C 2.072 178.604 176.600 -0.112 0.000 1.051 315 K CA 1.327 57.513 56.287 -0.168 0.000 0.952 315 K CB -0.033 32.334 32.500 -0.222 0.000 0.736 315 K HN 0.707 nan 8.250 nan 0.000 0.453 316 K N -0.756 119.566 120.400 -0.129 0.000 2.402 316 K HA 0.302 4.619 4.320 -0.005 0.000 0.203 316 K C 0.453 177.018 176.600 -0.058 0.000 1.077 316 K CA -0.170 56.069 56.287 -0.081 0.000 1.051 316 K CB 0.664 33.119 32.500 -0.075 0.000 0.907 316 K HN -0.080 nan 8.250 nan 0.000 0.554 317 A N 2.868 125.619 122.820 -0.114 0.000 2.409 317 A HA 0.022 4.339 4.320 -0.005 0.000 0.246 317 A C 1.397 179.030 177.584 0.081 0.000 1.099 317 A CA 0.016 52.034 52.037 -0.033 0.000 0.789 317 A CB 0.390 19.128 19.000 -0.437 0.000 1.053 317 A HN 0.356 nan 8.150 nan 0.000 0.503 318 K N 0.480 120.994 120.400 0.190 0.000 2.063 318 K HA -0.135 4.182 4.320 -0.005 0.000 0.208 318 K C 1.022 177.718 176.600 0.161 0.000 1.048 318 K CA 2.405 58.783 56.287 0.152 0.000 0.928 318 K CB -0.715 31.889 32.500 0.174 0.000 0.713 318 K HN 0.819 nan 8.250 nan 0.000 0.442 319 G N -0.655 108.282 108.800 0.229 0.000 3.596 319 G HA2 0.411 4.368 3.960 -0.005 0.000 0.274 319 G HA3 0.411 4.368 3.960 -0.005 0.000 0.274 319 G C 0.691 175.758 174.900 0.277 0.000 1.007 319 G CA 0.309 45.565 45.100 0.260 0.000 0.825 319 G HN 0.695 nan 8.290 nan 0.000 0.508 320 G N 2.031 110.947 108.800 0.193 0.000 2.591 320 G HA2 -0.439 3.519 3.960 -0.005 0.000 0.298 320 G HA3 -0.439 3.519 3.960 -0.005 0.000 0.298 320 G C 1.572 176.590 174.900 0.197 0.000 1.195 320 G CA 1.351 46.528 45.100 0.128 0.000 0.989 320 G HN 0.943 nan 8.290 nan 0.000 0.551 321 R N -0.398 120.122 120.500 0.034 0.000 2.133 321 R HA -0.054 4.283 4.340 -0.005 0.000 0.247 321 R C 2.264 178.459 176.300 -0.174 0.000 1.151 321 R CA 2.569 58.594 56.100 -0.125 0.000 0.971 321 R CB -0.593 29.446 30.300 -0.435 0.000 0.866 321 R HN 0.458 nan 8.270 nan 0.000 0.447 322 F N 1.230 121.304 119.950 0.207 0.000 2.773 322 F HA 0.166 4.690 4.527 -0.005 0.000 0.304 322 F C 1.593 177.486 175.800 0.154 0.000 1.129 322 F CA -0.818 57.288 58.000 0.177 0.000 1.378 322 F CB -0.303 38.802 39.000 0.174 0.000 1.095 322 F HN 0.029 nan 8.300 nan 0.000 0.565 323 F N -0.406 119.624 119.950 0.133 0.000 2.113 323 F HA -0.121 4.403 4.527 -0.005 0.000 0.297 323 F C 1.948 177.735 175.800 -0.021 0.000 1.103 323 F CA 1.278 59.306 58.000 0.047 0.000 1.248 323 F CB -0.957 38.023 39.000 -0.034 0.000 0.999 323 F HN -0.014 nan 8.300 nan 0.000 0.475 324 L N -0.404 119.995 121.223 -1.374 0.000 1.990 324 L HA -0.284 4.053 4.340 -0.005 0.000 0.213 324 L C 2.655 179.260 176.870 -0.442 0.000 1.072 324 L CA 2.437 56.557 54.840 -1.200 0.000 0.755 324 L CB -0.786 40.757 42.059 -0.859 0.000 0.889 324 L HN 0.466 nan 8.230 nan 0.000 0.432 325 Y N 0.354 120.490 120.300 -0.274 0.000 2.049 325 Y HA -0.429 4.118 4.550 -0.005 0.000 0.277 325 Y C 2.885 178.754 175.900 -0.052 0.000 1.143 325 Y CA 1.790 59.833 58.100 -0.095 0.000 1.115 325 Y CB -0.132 38.368 38.460 0.067 0.000 0.975 325 Y HN 0.063 nan 8.280 nan 0.000 0.487 326 R N 0.866 121.173 120.500 -0.323 0.000 2.133 326 R HA -0.241 4.096 4.340 -0.005 0.000 0.245 326 R C 2.185 178.331 176.300 -0.256 0.000 1.137 326 R CA 2.234 58.119 56.100 -0.358 0.000 0.947 326 R CB -0.515 29.733 30.300 -0.087 0.000 0.865 326 R HN 0.443 nan 8.270 nan 0.000 0.437 327 E N 0.099 120.190 120.200 -0.181 0.000 2.049 327 E HA -0.221 4.126 4.350 -0.005 0.000 0.198 327 E C 2.091 178.579 176.600 -0.187 0.000 1.007 327 E CA 1.646 57.955 56.400 -0.151 0.000 0.809 327 E CB -0.320 29.258 29.700 -0.203 0.000 0.749 327 E HN 0.385 nan 8.360 nan 0.000 0.450 328 L N 0.663 121.755 121.223 -0.220 0.000 2.072 328 L HA -0.118 4.219 4.340 -0.005 0.000 0.205 328 L C 2.698 179.508 176.870 -0.101 0.000 1.079 328 L CA 0.979 55.723 54.840 -0.160 0.000 0.752 328 L CB -0.372 41.611 42.059 -0.126 0.000 0.906 328 L HN 0.054 nan 8.230 nan 0.000 0.436 329 K N 0.299 120.631 120.400 -0.115 0.000 2.044 329 K HA -0.239 4.079 4.320 -0.005 0.000 0.210 329 K C 2.397 178.930 176.600 -0.112 0.000 1.049 329 K CA 2.015 58.292 56.287 -0.016 0.000 0.927 329 K CB -0.111 32.182 32.500 -0.345 0.000 0.713 329 K HN 0.408 nan 8.250 nan 0.000 0.443 330 S N 0.567 116.185 115.700 -0.137 0.000 2.368 330 S HA -0.147 4.320 4.470 -0.005 0.000 0.225 330 S C 1.579 176.104 174.600 -0.124 0.000 1.030 330 S CA 0.901 59.040 58.200 -0.103 0.000 0.999 330 S CB -0.319 62.836 63.200 -0.075 0.000 0.844 330 S HN 0.323 nan 8.310 nan 0.000 0.459 331 R N 1.694 122.118 120.500 -0.128 0.000 2.541 331 R HA 0.269 4.607 4.340 -0.005 0.000 0.245 331 R C -0.089 176.138 176.300 -0.122 0.000 1.154 331 R CA 0.076 56.139 56.100 -0.062 0.000 1.179 331 R CB -0.374 29.905 30.300 -0.034 0.000 1.189 331 R HN 0.472 nan 8.270 nan 0.000 0.526 332 K N 0.037 120.170 120.400 -0.446 0.000 3.088 332 K HA -0.205 4.112 4.320 -0.005 0.000 0.273 332 K C -0.482 175.646 176.600 -0.788 0.000 1.111 332 K CA 0.845 56.576 56.287 -0.926 0.000 0.803 332 K CB -1.518 30.676 32.500 -0.509 0.000 1.226 332 K HN 0.341 nan 8.250 nan 0.000 0.485 333 I N 1.279 121.594 120.570 -0.425 0.000 2.410 333 I HA 0.204 4.371 4.170 -0.005 0.000 0.286 333 I C 0.253 176.549 176.117 0.300 0.000 1.009 333 I CA -0.812 60.478 61.300 -0.017 0.000 1.111 333 I CB 1.200 39.218 38.000 0.030 0.000 1.262 333 I HN 0.154 nan 8.210 nan 0.000 0.443 334 H N 5.181 124.512 119.070 0.435 0.000 2.621 334 H HA 0.656 5.209 4.556 -0.005 0.000 0.360 334 H C 0.319 175.781 175.328 0.223 0.000 1.163 334 H CA 0.256 56.556 56.048 0.420 0.000 1.194 334 H CB 2.489 32.513 29.762 0.437 0.000 1.649 334 H HN 0.748 nan 8.280 nan 0.000 0.532 335 G N 3.535 111.904 108.800 -0.718 0.000 3.246 335 G HA2 -0.064 3.894 3.960 -0.005 0.000 0.218 335 G HA3 -0.064 3.894 3.960 -0.005 0.000 0.218 335 G C -0.282 174.481 174.900 -0.227 0.000 0.978 335 G CA -0.068 44.777 45.100 -0.426 0.000 0.825 335 G HN 0.508 nan 8.290 nan 0.000 0.546 336 I N 1.561 122.009 120.570 -0.203 0.000 2.441 336 I HA 0.346 4.513 4.170 -0.005 0.000 0.295 336 I C 0.458 176.493 176.117 -0.136 0.000 0.994 336 I CA -0.933 60.299 61.300 -0.113 0.000 1.144 336 I CB 1.979 39.859 38.000 -0.201 0.000 1.314 336 I HN -0.016 nan 8.210 nan 0.000 0.445 337 K N 8.117 128.494 120.400 -0.038 0.000 2.402 337 K HA 0.081 4.398 4.320 -0.005 0.000 0.279 337 K C -2.070 174.514 176.600 -0.027 0.000 1.082 337 K CA -1.071 55.202 56.287 -0.024 0.000 1.080 337 K CB 0.304 32.839 32.500 0.059 0.000 0.899 337 K HN 0.257 nan 8.250 nan 0.000 0.469 338 P HA -0.039 nan 4.420 nan 0.000 0.260 338 P C 0.403 177.847 177.300 0.239 0.000 1.185 338 P CA 0.788 63.936 63.100 0.079 0.000 0.763 338 P CB 0.750 32.413 31.700 -0.062 0.000 0.776 339 G N 2.439 111.262 108.800 0.039 0.000 2.255 339 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.196 339 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.196 339 G C -0.202 174.621 174.900 -0.130 0.000 0.998 339 G CA -0.495 44.388 45.100 -0.361 0.000 0.656 339 G HN 0.457 nan 8.290 nan 0.000 0.490 340 L N 1.390 122.615 121.223 0.004 0.000 2.325 340 L HA 0.690 5.027 4.340 -0.005 0.000 0.279 340 L C 1.510 178.462 176.870 0.137 0.000 1.054 340 L CA 0.425 55.336 54.840 0.118 0.000 0.804 340 L CB 1.834 44.014 42.059 0.201 0.000 1.200 340 L HN 0.429 nan 8.230 nan 0.000 0.436 341 T N -2.333 112.381 114.554 0.267 0.000 3.491 341 T HA 0.020 4.367 4.350 -0.005 0.000 0.284 341 T C 1.497 176.426 174.700 0.382 0.000 0.905 341 T CA -0.352 61.942 62.100 0.323 0.000 1.017 341 T CB -0.097 68.981 68.868 0.349 0.000 1.202 341 T HN 0.412 nan 8.240 nan 0.000 0.518 342 R N 0.048 120.706 120.500 0.263 0.000 2.090 342 R HA 0.242 4.579 4.340 -0.005 0.000 0.228 342 R C -0.540 175.643 176.300 -0.196 0.000 1.110 342 R CA 1.000 57.104 56.100 0.008 0.000 0.973 342 R CB 0.135 30.288 30.300 -0.246 0.000 0.869 342 R HN 0.494 nan 8.270 nan 0.000 0.440 343 Y N -1.275 119.120 120.300 0.158 0.000 2.544 343 Y HA 0.383 4.930 4.550 -0.005 0.000 0.342 343 Y C -0.963 175.011 175.900 0.123 0.000 1.062 343 Y CA -1.278 56.790 58.100 -0.053 0.000 1.023 343 Y CB 2.021 40.517 38.460 0.059 0.000 1.308 343 Y HN 0.019 nan 8.280 nan 0.000 0.457 344 F N -0.536 119.454 119.950 0.067 0.000 2.829 344 F HA 0.614 5.138 4.527 -0.005 0.000 0.319 344 F C -2.026 173.907 175.800 0.221 0.000 1.153 344 F CA -1.625 56.493 58.000 0.196 0.000 0.912 344 F CB 1.217 40.317 39.000 0.166 0.000 1.292 344 F HN 0.351 nan 8.300 nan 0.000 0.447 345 K N 1.597 122.336 120.400 0.565 0.000 2.281 345 K HA 0.945 5.262 4.320 -0.005 0.000 0.242 345 K C -1.700 175.182 176.600 0.471 0.000 0.971 345 K CA -0.895 55.684 56.287 0.486 0.000 0.834 345 K CB 2.824 35.567 32.500 0.405 0.000 1.181 345 K HN 1.071 nan 8.250 nan 0.000 0.435 346 L N -2.529 118.935 121.223 0.402 0.000 2.838 346 L HA 0.629 4.966 4.340 -0.005 0.000 0.266 346 L C -1.068 175.929 176.870 0.212 0.000 1.040 346 L CA -0.753 54.268 54.840 0.302 0.000 0.906 346 L CB 1.485 43.751 42.059 0.345 0.000 1.501 346 L HN 0.766 nan 8.230 nan 0.000 0.407 347 S N -1.496 114.287 115.700 0.138 0.000 2.538 347 S HA 0.697 5.165 4.470 -0.005 0.000 0.288 347 S C 0.325 174.940 174.600 0.025 0.000 1.108 347 S CA 0.256 58.523 58.200 0.112 0.000 0.971 347 S CB 1.487 64.791 63.200 0.173 0.000 1.041 347 S HN 1.145 nan 8.310 nan 0.000 0.483 348 T N 2.143 116.675 114.554 -0.037 0.000 3.069 348 T HA 0.100 4.447 4.350 -0.005 0.000 0.252 348 T C 1.351 176.041 174.700 -0.017 0.000 1.053 348 T CA -0.020 62.009 62.100 -0.118 0.000 0.964 348 T CB -0.536 68.181 68.868 -0.251 0.000 1.005 348 T HN 0.641 nan 8.240 nan 0.000 0.532 349 Y N 3.564 123.855 120.300 -0.015 0.000 1.931 349 Y HA -0.280 4.267 4.550 -0.005 0.000 0.240 349 Y C 2.234 178.158 175.900 0.040 0.000 1.189 349 Y CA 2.137 60.254 58.100 0.028 0.000 1.059 349 Y CB -0.909 37.608 38.460 0.096 0.000 0.880 349 Y HN 0.355 nan 8.280 nan 0.000 0.507 350 G N -0.420 108.323 108.800 -0.096 0.000 3.434 350 G HA2 0.236 4.193 3.960 -0.005 0.000 0.258 350 G HA3 0.236 4.193 3.960 -0.005 0.000 0.258 350 G C -0.101 174.746 174.900 -0.087 0.000 1.128 350 G CA -0.338 44.650 45.100 -0.186 0.000 0.792 350 G HN 0.220 nan 8.290 nan 0.000 0.539 351 L N 2.354 123.537 121.223 -0.067 0.000 2.453 351 L HA 0.211 4.548 4.340 -0.005 0.000 0.272 351 L C 1.148 177.997 176.870 -0.036 0.000 1.182 351 L CA -0.376 54.447 54.840 -0.029 0.000 0.858 351 L CB 0.783 42.833 42.059 -0.015 0.000 1.120 351 L HN 0.238 nan 8.230 nan 0.000 0.474 352 S N 0.701 116.394 115.700 -0.011 0.000 2.614 352 S HA 0.090 4.557 4.470 -0.005 0.000 0.265 352 S C 0.676 175.285 174.600 0.015 0.000 1.303 352 S CA -0.849 57.348 58.200 -0.005 0.000 1.000 352 S CB 1.276 64.477 63.200 0.003 0.000 0.935 352 S HN 0.592 nan 8.310 nan 0.000 0.551 353 D N 0.833 121.244 120.400 0.018 0.000 2.178 353 D HA -0.127 4.510 4.640 -0.005 0.000 0.201 353 D C 1.843 178.180 176.300 0.062 0.000 0.980 353 D CA 1.742 55.765 54.000 0.039 0.000 0.842 353 D CB -0.188 40.629 40.800 0.028 0.000 0.948 353 D HN 0.898 nan 8.370 nan 0.000 0.472 354 E N 1.740 121.972 120.200 0.054 0.000 2.072 354 E HA -0.166 4.181 4.350 -0.005 0.000 0.191 354 E C 1.669 178.334 176.600 0.108 0.000 0.985 354 E CA 1.250 57.695 56.400 0.075 0.000 0.801 354 E CB -0.293 29.438 29.700 0.052 0.000 0.750 354 E HN 0.235 nan 8.360 nan 0.000 0.452 355 E N 0.243 120.486 120.200 0.073 0.000 2.150 355 E HA -0.106 4.241 4.350 -0.005 0.000 0.193 355 E C 2.155 178.849 176.600 0.157 0.000 0.985 355 E CA 1.174 57.621 56.400 0.078 0.000 0.814 355 E CB 0.073 29.787 29.700 0.023 0.000 0.752 355 E HN 0.175 nan 8.360 nan 0.000 0.466 356 V N 2.006 122.007 119.914 0.144 0.000 2.358 356 V HA -0.230 3.887 4.120 -0.005 0.000 0.246 356 V C 1.713 177.970 176.094 0.272 0.000 1.047 356 V CA 1.853 64.283 62.300 0.216 0.000 1.035 356 V CB -0.386 31.546 31.823 0.181 0.000 0.658 356 V HN 0.202 nan 8.190 nan 0.000 0.452 357 D N -0.918 119.599 120.400 0.194 0.000 2.144 357 D HA -0.191 4.446 4.640 -0.005 0.000 0.200 357 D C 1.960 178.366 176.300 0.176 0.000 0.978 357 D CA 1.389 55.483 54.000 0.156 0.000 0.833 357 D CB -0.271 40.594 40.800 0.108 0.000 0.961 357 D HN 0.562 nan 8.370 nan 0.000 0.470 358 Y N 1.496 121.841 120.300 0.075 0.000 2.274 358 Y HA -0.201 4.346 4.550 -0.005 0.000 0.290 358 Y C 2.129 178.073 175.900 0.074 0.000 1.145 358 Y CA 1.011 59.143 58.100 0.054 0.000 1.203 358 Y CB -0.129 38.350 38.460 0.033 0.000 0.984 358 Y HN -0.217 nan 8.280 nan 0.000 0.533 359 V N -0.108 120.032 119.914 0.376 0.000 2.407 359 V HA -0.260 3.857 4.120 -0.005 0.000 0.245 359 V C 2.358 178.662 176.094 0.351 0.000 1.041 359 V CA 1.674 64.198 62.300 0.372 0.000 1.040 359 V CB -0.569 31.540 31.823 0.476 0.000 0.671 359 V HN 0.397 nan 8.190 nan 0.000 0.455 360 L N 0.440 121.822 121.223 0.264 0.000 2.079 360 L HA -0.219 4.118 4.340 -0.005 0.000 0.210 360 L C 2.386 179.298 176.870 0.070 0.000 1.081 360 L CA 2.161 57.043 54.840 0.071 0.000 0.752 360 L CB -0.688 41.339 42.059 -0.054 0.000 0.896 360 L HN 0.449 nan 8.230 nan 0.000 0.433 361 N N 0.055 118.766 118.700 0.018 0.000 2.216 361 N HA -0.133 4.604 4.740 -0.005 0.000 0.183 361 N C 1.816 177.263 175.510 -0.104 0.000 1.017 361 N CA 1.263 54.276 53.050 -0.061 0.000 0.861 361 N CB -0.013 38.398 38.487 -0.126 0.000 0.986 361 N HN 0.256 nan 8.380 nan 0.000 0.428 362 A N -0.272 122.447 122.820 -0.168 0.000 1.908 362 A HA -0.111 4.207 4.320 -0.005 0.000 0.218 362 A C 1.976 179.442 177.584 -0.198 0.000 1.181 362 A CA 1.250 53.140 52.037 -0.246 0.000 0.627 362 A CB -1.164 17.664 19.000 -0.286 0.000 0.818 362 A HN 0.392 nan 8.150 nan 0.000 0.445 363 F N -0.082 119.812 119.950 -0.092 0.000 2.134 363 F HA -0.110 4.414 4.527 -0.005 0.000 0.299 363 F C 2.295 178.053 175.800 -0.070 0.000 1.097 363 F CA 1.894 59.843 58.000 -0.085 0.000 1.264 363 F CB -0.194 38.741 39.000 -0.109 0.000 1.001 363 F HN 0.178 nan 8.300 nan 0.000 0.479 364 K N 0.526 120.987 120.400 0.101 0.000 2.009 364 K HA -0.223 4.094 4.320 -0.005 0.000 0.210 364 K C 1.974 178.590 176.600 0.027 0.000 1.049 364 K CA 1.954 58.265 56.287 0.040 0.000 0.929 364 K CB -0.180 32.320 32.500 -0.001 0.000 0.714 364 K HN 0.269 nan 8.250 nan 0.000 0.440 365 E N 0.544 120.740 120.200 -0.007 0.000 2.021 365 E HA -0.234 4.113 4.350 -0.005 0.000 0.200 365 E C 2.117 178.745 176.600 0.047 0.000 1.015 365 E CA 1.847 58.244 56.400 -0.005 0.000 0.824 365 E CB -0.261 29.408 29.700 -0.051 0.000 0.762 365 E HN 0.319 nan 8.360 nan 0.000 0.454 366 I N 1.106 121.693 120.570 0.029 0.000 2.145 366 I HA -0.340 3.827 4.170 -0.005 0.000 0.244 366 I C 2.478 178.696 176.117 0.168 0.000 1.075 366 I CA 1.248 62.604 61.300 0.093 0.000 1.332 366 I CB -0.399 37.567 38.000 -0.056 0.000 1.033 366 I HN 0.167 nan 8.210 nan 0.000 0.410 367 I N 0.456 121.100 120.570 0.124 0.000 2.142 367 I HA -0.288 3.879 4.170 -0.005 0.000 0.240 367 I C 2.526 178.721 176.117 0.129 0.000 1.078 367 I CA 1.602 62.978 61.300 0.126 0.000 1.343 367 I CB -0.467 37.592 38.000 0.099 0.000 1.046 367 I HN 0.275 nan 8.210 nan 0.000 0.405 368 E N 0.987 121.244 120.200 0.096 0.000 2.012 368 E HA -0.313 4.035 4.350 -0.005 0.000 0.197 368 E C 2.103 178.758 176.600 0.092 0.000 1.007 368 E CA 1.584 58.026 56.400 0.069 0.000 0.816 368 E CB -0.243 29.479 29.700 0.038 0.000 0.762 368 E HN 0.332 nan 8.360 nan 0.000 0.451 369 K N 0.634 121.107 120.400 0.121 0.000 2.049 369 K HA -0.220 4.097 4.320 -0.005 0.000 0.219 369 K C 0.186 176.818 176.600 0.054 0.000 1.056 369 K CA 1.555 57.901 56.287 0.098 0.000 0.946 369 K CB -0.360 32.253 32.500 0.187 0.000 0.723 369 K HN 0.072 nan 8.250 nan 0.000 0.453 370 Y N 2.311 122.603 120.300 -0.012 0.000 2.594 370 Y HA 0.090 4.637 4.550 -0.005 0.000 0.344 370 Y C 0.209 176.078 175.900 -0.051 0.000 1.185 370 Y CA 0.470 58.539 58.100 -0.051 0.000 1.565 370 Y CB -0.658 37.740 38.460 -0.104 0.000 1.415 370 Y HN 0.446 nan 8.280 nan 0.000 0.488 371 S N 0.000 115.716 115.700 0.027 0.000 2.498 371 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 371 S CA 0.000 58.205 58.200 0.007 0.000 1.107 371 S CB 0.000 63.203 63.200 0.006 0.000 0.593 371 S HN 0.000 nan 8.310 nan 0.000 0.517