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 2yw9_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVRXXXXXX DATA SEQUENCE XXXXXKMYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 2.472 123.702 121.223 0.012 0.000 2.289 2 L HA 0.959 5.299 4.340 -0.000 0.000 0.285 2 L C 0.310 177.191 176.870 0.018 0.000 1.049 2 L CA -0.123 54.727 54.840 0.017 0.000 0.804 2 L CB 0.923 42.996 42.059 0.023 0.000 1.195 2 L HN 0.708 nan 8.230 nan 0.000 0.428 3 T N 0.061 114.626 114.554 0.018 0.000 2.855 3 T HA 0.709 5.059 4.350 -0.000 0.000 0.281 3 T C -0.369 174.344 174.700 0.021 0.000 1.007 3 T CA -0.713 61.397 62.100 0.017 0.000 1.009 3 T CB 1.346 70.221 68.868 0.012 0.000 0.983 3 T HN 0.932 nan 8.240 nan 0.000 0.455 4 V N 3.068 122.994 119.914 0.021 0.000 2.304 4 V HA 0.341 4.461 4.120 -0.000 0.000 0.269 4 V C -0.229 175.875 176.094 0.016 0.000 1.036 4 V CA -0.657 61.655 62.300 0.021 0.000 0.840 4 V CB 0.521 32.358 31.823 0.023 0.000 1.036 4 V HN 0.980 nan 8.190 nan 0.000 0.466 5 D N 4.754 125.164 120.400 0.017 0.000 2.412 5 D HA 0.370 5.010 4.640 -0.000 0.000 0.224 5 D C 0.347 176.663 176.300 0.026 0.000 1.093 5 D CA -0.197 53.813 54.000 0.016 0.000 0.850 5 D CB 1.302 42.109 40.800 0.012 0.000 1.046 5 D HN 0.429 nan 8.370 nan 0.000 0.507 6 L N 2.609 123.851 121.223 0.031 0.000 2.965 6 L HA 0.158 4.498 4.340 -0.000 0.000 0.254 6 L C 0.576 177.465 176.870 0.032 0.000 1.220 6 L CA -0.349 54.528 54.840 0.062 0.000 1.023 6 L CB -0.030 42.090 42.059 0.101 0.000 1.355 6 L HN 0.284 nan 8.230 nan 0.000 0.545 7 S N -0.354 115.351 115.700 0.008 0.000 2.549 7 S HA 0.376 4.845 4.470 -0.000 0.000 0.286 7 S C 1.359 175.940 174.600 -0.031 0.000 1.314 7 S CA 0.314 58.507 58.200 -0.013 0.000 1.062 7 S CB 1.322 64.515 63.200 -0.011 0.000 0.865 7 S HN 0.556 nan 8.310 nan 0.000 0.498 8 G N 1.278 110.044 108.800 -0.056 0.000 2.199 8 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 8 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 8 G C -0.027 174.796 174.900 -0.129 0.000 0.982 8 G CA 0.081 45.132 45.100 -0.081 0.000 0.632 8 G HN 0.694 nan 8.290 nan 0.000 0.529 9 K N 0.712 121.037 120.400 -0.125 0.000 2.144 9 K HA 0.559 4.879 4.320 -0.000 0.000 0.270 9 K C 0.110 176.539 176.600 -0.285 0.000 1.005 9 K CA -0.274 55.889 56.287 -0.207 0.000 0.932 9 K CB 1.232 33.664 32.500 -0.114 0.000 1.021 9 K HN 0.158 nan 8.250 nan 0.000 0.462 10 K N 0.957 121.112 120.400 -0.409 0.000 2.292 10 K HA 0.590 4.910 4.320 -0.000 0.000 0.257 10 K C -0.734 175.702 176.600 -0.274 0.000 0.940 10 K CA -0.744 55.227 56.287 -0.526 0.000 0.811 10 K CB 2.231 34.287 32.500 -0.740 0.000 1.120 10 K HN 0.674 nan 8.250 nan 0.000 0.428 11 A N 2.720 125.487 122.820 -0.088 0.000 2.386 11 A HA 0.663 4.983 4.320 -0.000 0.000 0.311 11 A C -1.459 176.257 177.584 0.220 0.000 1.068 11 A CA -0.754 51.360 52.037 0.128 0.000 0.743 11 A CB 1.172 20.301 19.000 0.215 0.000 1.258 11 A HN 0.543 nan 8.150 nan 0.000 0.429 12 L N 2.971 124.314 121.223 0.199 0.000 2.325 12 L HA 0.711 5.051 4.340 -0.000 0.000 0.281 12 L C -1.173 175.775 176.870 0.132 0.000 1.004 12 L CA -0.319 54.619 54.840 0.164 0.000 0.823 12 L CB 1.621 43.725 42.059 0.076 0.000 1.236 12 L HN 0.400 nan 8.230 nan 0.000 0.415 13 V N 6.525 126.509 119.914 0.117 0.000 2.384 13 V HA 0.554 4.674 4.120 -0.000 0.000 0.287 13 V C 0.056 176.200 176.094 0.084 0.000 1.020 13 V CA -0.416 61.941 62.300 0.095 0.000 0.850 13 V CB 1.472 33.341 31.823 0.076 0.000 0.987 13 V HN 0.799 nan 8.190 nan 0.000 0.436 14 M N 3.088 122.729 119.600 0.068 0.000 2.465 14 M HA 0.673 5.153 4.480 -0.000 0.000 0.316 14 M C 0.835 177.135 176.300 -0.000 0.000 1.121 14 M CA -0.244 55.082 55.300 0.042 0.000 0.934 14 M CB 2.086 34.716 32.600 0.050 0.000 1.692 14 M HN 0.861 nan 8.290 nan 0.000 0.444 15 G N 1.491 110.295 108.800 0.007 0.000 2.141 15 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.231 15 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.231 15 G C -0.450 174.467 174.900 0.029 0.000 0.984 15 G CA -0.500 44.593 45.100 -0.012 0.000 0.660 15 G HN 0.567 nan 8.290 nan 0.000 0.525 16 V N 1.853 121.807 119.914 0.067 0.000 2.385 16 V HA 0.563 4.683 4.120 -0.000 0.000 0.269 16 V C 1.424 177.566 176.094 0.080 0.000 1.043 16 V CA 0.919 63.277 62.300 0.096 0.000 0.906 16 V CB 1.105 33.023 31.823 0.159 0.000 0.995 16 V HN 0.703 nan 8.190 nan 0.000 0.467 17 T N 0.152 114.736 114.554 0.050 0.000 2.959 17 T HA 0.308 4.658 4.350 -0.000 0.000 0.254 17 T C 0.554 175.243 174.700 -0.017 0.000 1.003 17 T CA 0.620 62.734 62.100 0.023 0.000 0.950 17 T CB -0.154 68.725 68.868 0.019 0.000 1.090 17 T HN 0.812 nan 8.240 nan 0.000 0.503 18 N N -0.468 118.212 118.700 -0.033 0.000 2.416 18 N HA 0.619 5.359 4.740 -0.000 0.000 0.276 18 N C 0.837 176.212 175.510 -0.225 0.000 1.261 18 N CA -0.162 52.822 53.050 -0.110 0.000 0.790 18 N CB 0.520 38.961 38.487 -0.076 0.000 1.554 18 N HN 0.290 nan 8.380 nan 0.000 0.481 19 Q N -1.194 118.349 119.800 -0.429 0.000 2.369 19 Q HA 0.155 4.495 4.340 -0.000 0.000 0.206 19 Q C 2.159 177.919 176.000 -0.400 0.000 0.963 19 Q CA 2.108 57.377 55.803 -0.890 0.000 0.894 19 Q CB -0.795 27.427 28.738 -0.860 0.000 0.965 19 Q HN 1.344 nan 8.270 nan 0.000 0.475 20 R N 1.043 121.433 120.500 -0.183 0.000 2.391 20 R HA 0.408 4.748 4.340 -0.000 0.000 0.249 20 R C 1.353 177.654 176.300 0.003 0.000 0.957 20 R CA 0.581 56.643 56.100 -0.064 0.000 1.093 20 R CB -0.919 29.346 30.300 -0.059 0.000 1.156 20 R HN 0.787 nan 8.270 nan 0.000 0.526 21 S N -1.135 114.584 115.700 0.032 0.000 2.672 21 S HA 0.471 4.941 4.470 -0.000 0.000 0.276 21 S C 1.173 175.849 174.600 0.126 0.000 1.207 21 S CA -0.707 57.539 58.200 0.078 0.000 1.002 21 S CB 1.290 64.538 63.200 0.080 0.000 0.998 21 S HN 0.217 nan 8.310 nan 0.000 0.542 22 L N 1.076 122.360 121.223 0.100 0.000 2.240 22 L HA 0.146 4.486 4.340 -0.000 0.000 0.211 22 L C 2.700 179.628 176.870 0.096 0.000 1.106 22 L CA 1.034 55.931 54.840 0.095 0.000 0.793 22 L CB -1.094 41.012 42.059 0.079 0.000 0.927 22 L HN 0.967 nan 8.230 nan 0.000 0.446 23 G N -0.174 108.686 108.800 0.101 0.000 2.422 23 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 23 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 23 G C 1.490 176.456 174.900 0.109 0.000 1.140 23 G CA 0.273 45.426 45.100 0.089 0.000 0.775 23 G HN 0.290 nan 8.290 nan 0.000 0.545 24 F N 2.268 122.230 119.950 0.020 0.000 2.186 24 F HA 0.162 4.689 4.527 -0.000 0.000 0.299 24 F C 2.735 178.545 175.800 0.017 0.000 1.090 24 F CA 1.167 59.178 58.000 0.018 0.000 1.307 24 F CB -0.095 38.912 39.000 0.012 0.000 1.019 24 F HN 0.210 nan 8.300 nan 0.000 0.489 25 A N 0.830 123.731 122.820 0.134 0.000 1.902 25 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 25 A C 2.262 179.812 177.584 -0.057 0.000 1.181 25 A CA 2.022 54.088 52.037 0.049 0.000 0.623 25 A CB -1.194 17.862 19.000 0.094 0.000 0.818 25 A HN 0.505 nan 8.150 nan 0.000 0.443 26 I N -0.335 120.212 120.570 -0.039 0.000 2.202 26 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 26 I C 2.996 179.049 176.117 -0.108 0.000 1.091 26 I CA 1.032 62.300 61.300 -0.054 0.000 1.368 26 I CB -0.471 37.517 38.000 -0.020 0.000 1.058 26 I HN 0.349 nan 8.210 nan 0.000 0.410 27 A N 0.995 123.722 122.820 -0.155 0.000 1.883 27 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 27 A C 2.578 179.996 177.584 -0.276 0.000 1.186 27 A CA 2.089 54.007 52.037 -0.199 0.000 0.624 27 A CB -0.948 17.912 19.000 -0.233 0.000 0.822 27 A HN 0.443 nan 8.150 nan 0.000 0.444 28 A N -0.536 122.020 122.820 -0.440 0.000 1.883 28 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 28 A C 2.089 179.575 177.584 -0.163 0.000 1.186 28 A CA 2.405 54.230 52.037 -0.353 0.000 0.624 28 A CB -0.444 18.339 19.000 -0.361 0.000 0.822 28 A HN 0.401 nan 8.150 nan 0.000 0.444 29 K N -0.314 120.012 120.400 -0.123 0.000 2.097 29 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 29 K C 1.786 178.345 176.600 -0.068 0.000 1.049 29 K CA 0.998 57.242 56.287 -0.071 0.000 0.933 29 K CB -0.477 31.992 32.500 -0.051 0.000 0.717 29 K HN 0.526 nan 8.250 nan 0.000 0.442 30 L N 0.142 121.316 121.223 -0.082 0.000 2.046 30 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 30 L C 2.670 179.519 176.870 -0.036 0.000 1.077 30 L CA 1.889 56.693 54.840 -0.061 0.000 0.747 30 L CB -0.619 41.411 42.059 -0.047 0.000 0.896 30 L HN 0.227 nan 8.230 nan 0.000 0.432 31 K N 0.189 120.556 120.400 -0.056 0.000 2.097 31 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 31 K C 1.886 178.467 176.600 -0.032 0.000 1.050 31 K CA 1.614 57.876 56.287 -0.042 0.000 0.938 31 K CB -0.793 31.670 32.500 -0.062 0.000 0.718 31 K HN 0.461 nan 8.250 nan 0.000 0.442 32 E N -0.254 119.923 120.200 -0.039 0.000 2.153 32 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 32 E C 2.081 178.672 176.600 -0.015 0.000 0.988 32 E CA 0.883 57.269 56.400 -0.024 0.000 0.811 32 E CB -0.141 29.543 29.700 -0.025 0.000 0.746 32 E HN 0.555 nan 8.360 nan 0.000 0.466 33 A N -0.403 122.407 122.820 -0.017 0.000 2.206 33 A HA 0.178 4.498 4.320 -0.000 0.000 0.211 33 A C 1.677 179.262 177.584 0.002 0.000 1.158 33 A CA 1.099 53.132 52.037 -0.007 0.000 0.761 33 A CB -0.099 18.894 19.000 -0.013 0.000 0.801 33 A HN 0.462 nan 8.150 nan 0.000 0.473 34 G N -2.672 106.127 108.800 -0.001 0.000 2.192 34 G HA2 0.203 4.163 3.960 -0.000 0.000 0.193 34 G HA3 0.203 4.163 3.960 -0.000 0.000 0.193 34 G C 0.347 175.245 174.900 -0.004 0.000 0.999 34 G CA 0.081 45.180 45.100 -0.002 0.000 0.659 34 G HN 1.399 nan 8.290 nan 0.000 0.503 35 A N 0.112 122.937 122.820 0.008 0.000 2.304 35 A HA 0.673 4.993 4.320 -0.000 0.000 0.271 35 A C 0.337 177.901 177.584 -0.033 0.000 1.091 35 A CA -0.136 51.903 52.037 0.003 0.000 0.812 35 A CB 0.519 19.571 19.000 0.087 0.000 1.056 35 A HN 0.194 nan 8.150 nan 0.000 0.489 36 E N 0.415 120.555 120.200 -0.100 0.000 2.249 36 E HA 0.429 4.779 4.350 -0.000 0.000 0.280 36 E C -0.569 175.998 176.600 -0.056 0.000 1.016 36 E CA -0.174 56.166 56.400 -0.100 0.000 0.830 36 E CB 1.541 31.112 29.700 -0.215 0.000 1.081 36 E HN 0.506 nan 8.360 nan 0.000 0.395 37 V N -0.713 119.243 119.914 0.070 0.000 2.628 37 V HA 0.872 4.992 4.120 -0.000 0.000 0.306 37 V C -0.240 176.008 176.094 0.257 0.000 1.045 37 V CA -1.164 61.220 62.300 0.140 0.000 0.905 37 V CB 1.644 33.507 31.823 0.067 0.000 0.997 37 V HN 0.640 nan 8.190 nan 0.000 0.436 38 A N 4.959 127.969 122.820 0.316 0.000 2.318 38 A HA 0.864 5.184 4.320 -0.000 0.000 0.317 38 A C -0.700 176.993 177.584 0.182 0.000 1.159 38 A CA -0.674 51.515 52.037 0.254 0.000 0.799 38 A CB 0.982 20.172 19.000 0.317 0.000 1.194 38 A HN 0.933 nan 8.150 nan 0.000 0.479 39 L N 2.240 123.543 121.223 0.135 0.000 2.322 39 L HA 0.555 4.895 4.340 -0.000 0.000 0.279 39 L C 0.759 177.741 176.870 0.186 0.000 1.036 39 L CA -0.486 54.439 54.840 0.141 0.000 0.807 39 L CB 2.007 44.141 42.059 0.126 0.000 1.226 39 L HN 0.851 nan 8.230 nan 0.000 0.433 40 S N 1.369 117.167 115.700 0.162 0.000 2.608 40 S HA 0.715 5.185 4.470 -0.000 0.000 0.291 40 S C -0.934 173.787 174.600 0.201 0.000 1.146 40 S CA -0.604 57.684 58.200 0.146 0.000 1.043 40 S CB 1.565 64.790 63.200 0.041 0.000 1.037 40 S HN 0.476 nan 8.310 nan 0.000 0.520 41 Y N -0.724 119.594 120.300 0.030 0.000 2.553 41 Y HA 0.535 5.085 4.550 -0.000 0.000 0.347 41 Y C 0.986 176.888 175.900 0.003 0.000 1.019 41 Y CA -1.234 56.873 58.100 0.011 0.000 1.032 41 Y CB 1.261 39.723 38.460 0.003 0.000 1.284 41 Y HN 0.685 nan 8.280 nan 0.000 0.466 42 Q N 1.991 121.823 119.800 0.053 0.000 2.083 42 Q HA 0.311 4.651 4.340 -0.000 0.000 0.198 42 Q C -0.211 175.748 176.000 -0.068 0.000 0.969 42 Q CA 1.496 57.276 55.803 -0.039 0.000 0.838 42 Q CB 0.079 28.800 28.738 -0.028 0.000 0.900 42 Q HN 0.897 nan 8.270 nan 0.000 0.436 43 A N -0.453 122.386 122.820 0.032 0.000 2.587 43 A HA 0.303 4.623 4.320 -0.000 0.000 0.293 43 A C -0.246 177.455 177.584 0.195 0.000 1.087 43 A CA -0.405 51.655 52.037 0.038 0.000 0.692 43 A CB 1.358 20.370 19.000 0.020 0.000 1.291 43 A HN 0.180 nan 8.150 nan 0.000 0.407 44 E N 0.201 120.494 120.200 0.156 0.000 2.265 44 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 44 E C 2.068 178.753 176.600 0.141 0.000 0.996 44 E CA 2.171 58.710 56.400 0.230 0.000 0.832 44 E CB -0.116 29.659 29.700 0.125 0.000 0.756 44 E HN 0.788 nan 8.360 nan 0.000 0.491 45 R N 0.364 120.917 120.500 0.089 0.000 2.285 45 R HA 0.049 4.389 4.340 -0.000 0.000 0.213 45 R C 1.947 178.266 176.300 0.031 0.000 1.068 45 R CA 1.438 57.563 56.100 0.043 0.000 1.004 45 R CB -1.036 29.280 30.300 0.027 0.000 0.873 45 R HN 0.295 nan 8.270 nan 0.000 0.467 46 L N -0.921 120.343 121.223 0.068 0.000 2.728 46 L HA 0.183 4.523 4.340 -0.000 0.000 0.238 46 L C 3.032 179.818 176.870 -0.140 0.000 1.143 46 L CA 0.435 55.285 54.840 0.016 0.000 0.937 46 L CB 0.257 42.367 42.059 0.084 0.000 1.225 46 L HN 0.470 nan 8.230 nan 0.000 0.507 47 R N 1.280 121.654 120.500 -0.210 0.000 2.096 47 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 47 R C -0.209 175.903 176.300 -0.312 0.000 1.139 47 R CA 2.163 57.974 56.100 -0.480 0.000 0.952 47 R CB -2.711 27.433 30.300 -0.259 0.000 0.854 47 R HN 0.272 nan 8.270 nan 0.000 0.436 48 P HA -0.114 nan 4.420 nan 0.000 0.216 48 P C 1.692 178.918 177.300 -0.124 0.000 1.153 48 P CA 2.281 65.307 63.100 -0.123 0.000 0.858 48 P CB -0.145 31.508 31.700 -0.078 0.000 0.789 49 E N -0.240 119.888 120.200 -0.121 0.000 2.106 49 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 49 E C 2.117 178.645 176.600 -0.119 0.000 0.984 49 E CA 1.436 57.776 56.400 -0.100 0.000 0.806 49 E CB -1.628 28.029 29.700 -0.072 0.000 0.750 49 E HN 0.267 nan 8.360 nan 0.000 0.458 50 A N 0.747 123.450 122.820 -0.196 0.000 1.930 50 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 50 A C 2.170 179.655 177.584 -0.165 0.000 1.175 50 A CA 1.673 53.583 52.037 -0.212 0.000 0.627 50 A CB -0.242 18.459 19.000 -0.498 0.000 0.815 50 A HN 0.557 nan 8.150 nan 0.000 0.443 51 E N -0.279 119.809 120.200 -0.188 0.000 2.110 51 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 51 E C 2.505 179.064 176.600 -0.069 0.000 0.988 51 E CA 1.535 57.861 56.400 -0.123 0.000 0.804 51 E CB -0.218 29.409 29.700 -0.123 0.000 0.745 51 E HN 0.645 nan 8.360 nan 0.000 0.458 52 K N 1.136 121.494 120.400 -0.071 0.000 2.097 52 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 52 K C 1.918 178.505 176.600 -0.023 0.000 1.049 52 K CA 1.382 57.638 56.287 -0.051 0.000 0.933 52 K CB -1.059 31.400 32.500 -0.068 0.000 0.717 52 K HN 0.072 nan 8.250 nan 0.000 0.442 53 L N -0.214 121.002 121.223 -0.010 0.000 2.093 53 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 53 L C 3.140 180.112 176.870 0.170 0.000 1.085 53 L CA 1.008 55.903 54.840 0.092 0.000 0.755 53 L CB -0.475 41.653 42.059 0.114 0.000 0.904 53 L HN 0.436 nan 8.230 nan 0.000 0.435 54 A N 0.441 123.304 122.820 0.072 0.000 1.902 54 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 54 A C 2.430 180.047 177.584 0.055 0.000 1.181 54 A CA 2.040 54.109 52.037 0.054 0.000 0.623 54 A CB -0.800 18.200 19.000 -0.001 0.000 0.818 54 A HN 0.433 nan 8.150 nan 0.000 0.443 55 E N -0.371 119.852 120.200 0.037 0.000 2.072 55 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 55 E C 2.262 178.900 176.600 0.063 0.000 0.985 55 E CA 1.792 58.211 56.400 0.031 0.000 0.801 55 E CB -1.127 28.577 29.700 0.007 0.000 0.750 55 E HN 1.006 nan 8.360 nan 0.000 0.452 56 A N 0.257 123.139 122.820 0.103 0.000 1.972 56 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 56 A C 2.338 180.057 177.584 0.225 0.000 1.169 56 A CA 1.344 53.484 52.037 0.172 0.000 0.635 56 A CB -0.279 18.840 19.000 0.199 0.000 0.810 56 A HN 0.461 nan 8.150 nan 0.000 0.446 57 L N -1.094 120.241 121.223 0.186 0.000 2.610 57 L HA 0.139 4.479 4.340 -0.000 0.000 0.232 57 L C 1.536 178.424 176.870 0.030 0.000 1.149 57 L CA 0.498 55.370 54.840 0.054 0.000 0.872 57 L CB -0.324 41.734 42.059 -0.002 0.000 0.992 57 L HN 0.591 nan 8.230 nan 0.000 0.447 58 G N 0.193 109.021 108.800 0.045 0.000 2.182 58 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.248 58 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.248 58 G C 0.485 175.397 174.900 0.020 0.000 1.042 58 G CA 0.036 45.152 45.100 0.027 0.000 0.775 58 G HN 0.820 nan 8.290 nan 0.000 0.501 59 G N -1.934 106.881 108.800 0.024 0.000 3.069 59 G HA2 0.582 4.542 3.960 -0.000 0.000 0.686 59 G HA3 0.582 4.542 3.960 -0.000 0.000 0.686 59 G C -0.225 174.691 174.900 0.026 0.000 1.161 59 G CA 0.818 45.929 45.100 0.018 0.000 0.804 59 G HN 2.608 nan 8.290 nan 0.000 0.608 60 A N 1.542 124.375 122.820 0.021 0.000 2.594 60 A HA 0.823 5.143 4.320 -0.000 0.000 0.296 60 A C -0.744 176.836 177.584 -0.006 0.000 1.056 60 A CA -0.644 51.414 52.037 0.035 0.000 0.693 60 A CB 1.605 20.633 19.000 0.045 0.000 1.278 60 A HN 2.058 nan 8.150 nan 0.000 0.408 61 L N 1.239 122.457 121.223 -0.008 0.000 2.426 61 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 61 L C -0.367 176.364 176.870 -0.231 0.000 1.169 61 L CA 0.305 55.042 54.840 -0.172 0.000 0.836 61 L CB 0.454 42.375 42.059 -0.231 0.000 1.112 61 L HN 0.583 nan 8.230 nan 0.000 0.465 62 L N 4.656 125.660 121.223 -0.365 0.000 2.346 62 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 62 L C -1.106 175.513 176.870 -0.419 0.000 1.006 62 L CA -0.440 54.281 54.840 -0.198 0.000 0.817 62 L CB 1.509 43.544 42.059 -0.040 0.000 1.272 62 L HN 0.410 nan 8.230 nan 0.000 0.421 63 F N 1.104 121.127 119.950 0.121 0.000 2.569 63 F HA 0.489 5.016 4.527 -0.000 0.000 0.312 63 F C 0.029 175.606 175.800 -0.371 0.000 1.109 63 F CA -0.734 57.225 58.000 -0.069 0.000 0.919 63 F CB 2.125 41.034 39.000 -0.152 0.000 1.211 63 F HN 0.366 nan 8.300 nan 0.000 0.446 64 R N 2.453 122.719 120.500 -0.389 0.000 2.254 64 R HA 0.826 5.166 4.340 -0.000 0.000 0.318 64 R C -1.407 174.696 176.300 -0.330 0.000 1.031 64 R CA -0.277 55.350 56.100 -0.787 0.000 0.905 64 R CB 0.918 30.833 30.300 -0.642 0.000 1.050 64 R HN 0.814 nan 8.270 nan 0.000 0.456 65 A N 4.105 126.751 122.820 -0.290 0.000 2.500 65 A HA 0.180 4.499 4.320 -0.000 0.000 0.291 65 A C -1.783 175.740 177.584 -0.101 0.000 1.048 65 A CA -0.878 51.074 52.037 -0.143 0.000 0.791 65 A CB 1.482 20.420 19.000 -0.102 0.000 1.309 65 A HN 0.750 nan 8.150 nan 0.000 0.397 66 D N 2.604 122.964 120.400 -0.067 0.000 2.280 66 D HA 0.286 4.926 4.640 -0.000 0.000 0.243 66 D C 1.351 177.648 176.300 -0.004 0.000 1.129 66 D CA 0.181 54.156 54.000 -0.042 0.000 0.848 66 D CB 1.824 42.599 40.800 -0.041 0.000 1.107 66 D HN 0.763 nan 8.370 nan 0.000 0.471 67 V N 2.104 122.025 119.914 0.012 0.000 3.444 67 V HA -0.062 4.058 4.120 -0.000 0.000 0.271 67 V C 1.571 177.716 176.094 0.085 0.000 1.188 67 V CA 1.734 64.068 62.300 0.056 0.000 1.168 67 V CB -1.234 30.633 31.823 0.072 0.000 0.810 67 V HN 0.676 nan 8.190 nan 0.000 0.500 68 T N -3.187 111.404 114.554 0.062 0.000 3.081 68 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 68 T C 0.768 175.509 174.700 0.068 0.000 1.100 68 T CA 0.038 62.186 62.100 0.080 0.000 1.038 68 T CB -0.111 68.790 68.868 0.054 0.000 0.962 68 T HN 0.510 nan 8.240 nan 0.000 0.516 69 Q N 1.842 121.673 119.800 0.050 0.000 2.425 69 Q HA 0.298 4.638 4.340 -0.000 0.000 0.254 69 Q C -0.185 175.844 176.000 0.048 0.000 1.032 69 Q CA -0.409 55.418 55.803 0.039 0.000 0.798 69 Q CB 1.637 30.384 28.738 0.015 0.000 1.210 69 Q HN 0.278 nan 8.270 nan 0.000 0.491 70 D N 1.992 122.427 120.400 0.059 0.000 2.149 70 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 70 D C 1.362 177.685 176.300 0.039 0.000 0.990 70 D CA 1.701 55.736 54.000 0.059 0.000 0.839 70 D CB 0.441 41.278 40.800 0.061 0.000 0.948 70 D HN 0.660 nan 8.370 nan 0.000 0.460 71 E N 1.312 121.528 120.200 0.027 0.000 2.051 71 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 71 E C 1.846 178.453 176.600 0.012 0.000 0.991 71 E CA 1.081 57.491 56.400 0.016 0.000 0.799 71 E CB -0.501 29.205 29.700 0.009 0.000 0.748 71 E HN 0.329 nan 8.360 nan 0.000 0.449 72 E N 0.753 120.958 120.200 0.008 0.000 2.150 72 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 72 E C 2.210 178.812 176.600 0.002 0.000 0.985 72 E CA 0.770 57.165 56.400 -0.009 0.000 0.814 72 E CB -0.112 29.574 29.700 -0.023 0.000 0.752 72 E HN 0.304 nan 8.360 nan 0.000 0.466 73 L N 1.196 122.446 121.223 0.044 0.000 2.093 73 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 73 L C 1.926 178.897 176.870 0.170 0.000 1.085 73 L CA 0.791 55.704 54.840 0.122 0.000 0.755 73 L CB -0.290 41.850 42.059 0.135 0.000 0.904 73 L HN 0.071 nan 8.230 nan 0.000 0.435 74 D N 0.363 120.811 120.400 0.081 0.000 2.117 74 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 74 D C 2.229 178.551 176.300 0.037 0.000 0.987 74 D CA 1.541 55.577 54.000 0.060 0.000 0.829 74 D CB 0.022 40.834 40.800 0.021 0.000 0.961 74 D HN 0.298 nan 8.370 nan 0.000 0.460 75 A N 0.909 123.728 122.820 -0.002 0.000 1.902 75 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 75 A C 2.278 179.780 177.584 -0.137 0.000 1.181 75 A CA 1.054 53.063 52.037 -0.046 0.000 0.623 75 A CB -0.795 18.183 19.000 -0.036 0.000 0.818 75 A HN 0.274 nan 8.150 nan 0.000 0.443 76 L N -1.970 119.150 121.223 -0.172 0.000 2.046 76 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 76 L C 2.196 178.695 176.870 -0.618 0.000 1.077 76 L CA 1.900 56.475 54.840 -0.441 0.000 0.747 76 L CB -0.323 41.513 42.059 -0.372 0.000 0.896 76 L HN 0.329 nan 8.230 nan 0.000 0.432 77 F N -0.367 119.417 119.950 -0.277 0.000 2.367 77 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 77 F C 2.427 178.099 175.800 -0.213 0.000 1.094 77 F CA 0.847 58.709 58.000 -0.231 0.000 1.409 77 F CB -0.640 38.280 39.000 -0.134 0.000 1.064 77 F HN 0.179 nan 8.300 nan 0.000 0.528 78 A N 0.145 122.937 122.820 -0.047 0.000 1.898 78 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 78 A C 2.559 180.055 177.584 -0.147 0.000 1.181 78 A CA 1.673 53.671 52.037 -0.066 0.000 0.620 78 A CB -1.503 17.472 19.000 -0.042 0.000 0.819 78 A HN 0.375 nan 8.150 nan 0.000 0.442 79 G N -0.632 107.993 108.800 -0.292 0.000 2.422 79 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 79 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 79 G C 1.492 176.125 174.900 -0.445 0.000 1.146 79 G CA 1.196 46.092 45.100 -0.339 0.000 0.769 79 G HN 0.300 nan 8.290 nan 0.000 0.547 80 V N 0.740 120.217 119.914 -0.728 0.000 2.358 80 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 80 V C 2.676 178.651 176.094 -0.199 0.000 1.047 80 V CA 2.230 64.214 62.300 -0.527 0.000 1.035 80 V CB -0.332 31.181 31.823 -0.517 0.000 0.658 80 V HN 0.446 nan 8.190 nan 0.000 0.452 81 K N 0.248 120.587 120.400 -0.102 0.000 2.026 81 K HA -0.286 4.034 4.320 -0.000 0.000 0.208 81 K C 2.185 178.789 176.600 0.006 0.000 1.048 81 K CA 2.166 58.453 56.287 0.001 0.000 0.929 81 K CB -0.126 32.382 32.500 0.013 0.000 0.713 81 K HN 0.452 nan 8.250 nan 0.000 0.439 82 E N 0.239 120.424 120.200 -0.025 0.000 2.077 82 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 82 E C 1.547 178.158 176.600 0.018 0.000 0.989 82 E CA 1.673 58.074 56.400 0.002 0.000 0.800 82 E CB -0.180 29.520 29.700 -0.000 0.000 0.746 82 E HN 0.413 nan 8.360 nan 0.000 0.452 83 A N -1.258 121.549 122.820 -0.022 0.000 2.072 83 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 83 A C 1.771 179.430 177.584 0.124 0.000 1.156 83 A CA 0.698 52.714 52.037 -0.035 0.000 0.701 83 A CB -0.280 18.619 19.000 -0.168 0.000 0.816 83 A HN 0.410 nan 8.150 nan 0.000 0.458 84 F N -2.613 117.367 119.950 0.050 0.000 2.711 84 F HA 0.304 4.831 4.527 -0.000 0.000 0.296 84 F C 2.076 177.881 175.800 0.009 0.000 1.096 84 F CA 0.252 58.268 58.000 0.027 0.000 1.280 84 F CB 0.779 39.792 39.000 0.022 0.000 1.060 84 F HN 0.406 nan 8.300 nan 0.000 0.608 85 G N 1.015 109.929 108.800 0.190 0.000 2.640 85 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.226 85 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.226 85 G C 0.503 175.456 174.900 0.088 0.000 1.222 85 G CA -0.020 45.142 45.100 0.104 0.000 0.729 85 G HN 0.730 nan 8.290 nan 0.000 0.516 86 G N -1.212 107.650 108.800 0.104 0.000 2.975 86 G HA2 0.777 4.737 3.960 -0.000 0.000 0.291 86 G HA3 0.777 4.737 3.960 -0.000 0.000 0.291 86 G C -1.884 173.072 174.900 0.094 0.000 1.334 86 G CA 0.034 45.176 45.100 0.070 0.000 0.843 86 G HN 1.240 nan 8.290 nan 0.000 0.548 87 L N -0.707 120.537 121.223 0.035 0.000 2.434 87 L HA 0.615 4.955 4.340 -0.000 0.000 0.260 87 L C -0.408 176.395 176.870 -0.112 0.000 0.983 87 L CA -0.559 54.289 54.840 0.014 0.000 0.820 87 L CB 2.312 44.440 42.059 0.114 0.000 1.361 87 L HN 0.593 nan 8.230 nan 0.000 0.410 88 D N 1.565 121.802 120.400 -0.271 0.000 2.716 88 D HA 0.133 4.773 4.640 -0.000 0.000 0.273 88 D C -0.719 175.296 176.300 -0.474 0.000 1.024 88 D CA 1.012 54.688 54.000 -0.540 0.000 0.944 88 D CB 0.565 40.752 40.800 -1.022 0.000 1.186 88 D HN 0.409 nan 8.370 nan 0.000 0.485 89 Y N 0.287 120.596 120.300 0.016 0.000 2.499 89 Y HA 0.573 5.123 4.550 -0.000 0.000 0.347 89 Y C -0.494 175.443 175.900 0.062 0.000 0.987 89 Y CA -1.135 56.980 58.100 0.025 0.000 1.044 89 Y CB 2.590 41.053 38.460 0.004 0.000 1.245 89 Y HN -0.233 nan 8.280 nan 0.000 0.461 90 L N 3.235 124.598 121.223 0.234 0.000 2.404 90 L HA 0.682 5.022 4.340 -0.000 0.000 0.272 90 L C -1.649 175.321 176.870 0.166 0.000 0.980 90 L CA -0.726 54.228 54.840 0.191 0.000 0.836 90 L CB 1.297 43.474 42.059 0.195 0.000 1.238 90 L HN 0.502 nan 8.230 nan 0.000 0.408 91 V N 4.309 124.313 119.914 0.149 0.000 2.370 91 V HA 0.274 4.393 4.120 -0.000 0.000 0.279 91 V C -0.146 176.040 176.094 0.153 0.000 1.029 91 V CA -0.504 61.871 62.300 0.126 0.000 0.870 91 V CB 1.037 32.909 31.823 0.082 0.000 0.984 91 V HN 0.652 nan 8.190 nan 0.000 0.451 92 H N 5.256 124.363 119.070 0.062 0.000 2.685 92 H HA 0.548 5.104 4.556 -0.000 0.000 0.286 92 H C 0.071 175.434 175.328 0.058 0.000 1.102 92 H CA -0.192 55.892 56.048 0.060 0.000 1.254 92 H CB 1.453 31.246 29.762 0.051 0.000 1.397 92 H HN 0.700 nan 8.280 nan 0.000 0.473 93 A N 7.149 129.859 122.820 -0.183 0.000 2.637 93 A HA 0.262 4.582 4.320 -0.000 0.000 0.293 93 A C 0.249 177.728 177.584 -0.175 0.000 1.216 93 A CA -0.439 51.531 52.037 -0.112 0.000 0.956 93 A CB -0.200 18.797 19.000 -0.006 0.000 1.174 93 A HN 0.591 nan 8.150 nan 0.000 0.525 94 I N 1.405 121.720 120.570 -0.425 0.000 2.352 94 I HA 0.486 4.655 4.170 -0.000 0.000 0.290 94 I C 0.419 176.475 176.117 -0.100 0.000 1.036 94 I CA 0.028 61.175 61.300 -0.255 0.000 1.336 94 I CB 1.434 39.252 38.000 -0.303 0.000 1.407 94 I HN 0.288 nan 8.210 nan 0.000 0.497 95 A N 7.280 130.113 122.820 0.022 0.000 2.437 95 A HA 0.775 5.095 4.320 -0.000 0.000 0.293 95 A C -1.395 176.294 177.584 0.175 0.000 1.038 95 A CA -0.352 51.736 52.037 0.086 0.000 0.708 95 A CB 1.159 20.197 19.000 0.063 0.000 1.251 95 A HN 0.579 nan 8.150 nan 0.000 0.409 96 F N 1.768 121.714 119.950 -0.007 0.000 2.628 96 F HA 0.749 5.276 4.527 -0.000 0.000 0.309 96 F C -0.694 175.096 175.800 -0.016 0.000 1.108 96 F CA 0.104 58.097 58.000 -0.012 0.000 0.971 96 F CB 1.815 40.813 39.000 -0.003 0.000 1.279 96 F HN 1.154 nan 8.300 nan 0.000 0.441 97 A N 5.447 127.653 122.820 -1.022 0.000 2.488 97 A HA 0.798 5.118 4.320 -0.000 0.000 0.298 97 A C -3.083 173.802 177.584 -1.165 0.000 1.044 97 A CA -1.782 49.736 52.037 -0.864 0.000 0.693 97 A CB 1.387 20.155 19.000 -0.388 0.000 1.272 97 A HN 0.447 nan 8.150 nan 0.000 0.402 98 P HA 0.282 nan 4.420 nan 0.000 0.266 98 P C 1.422 178.582 177.300 -0.234 0.000 1.193 98 P CA 0.512 63.390 63.100 -0.371 0.000 0.770 98 P CB 0.501 32.153 31.700 -0.081 0.000 0.836 99 R N 2.149 122.583 120.500 -0.109 0.000 2.127 99 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 99 R C 2.198 178.467 176.300 -0.052 0.000 1.134 99 R CA 2.526 58.583 56.100 -0.072 0.000 0.975 99 R CB -2.150 28.139 30.300 -0.018 0.000 0.865 99 R HN 0.675 nan 8.270 nan 0.000 0.447 100 E N 0.215 120.398 120.200 -0.029 0.000 2.150 100 E HA 0.227 4.577 4.350 -0.000 0.000 0.193 100 E C 2.462 179.056 176.600 -0.010 0.000 0.985 100 E CA 1.388 57.781 56.400 -0.011 0.000 0.814 100 E CB -0.681 29.023 29.700 0.006 0.000 0.752 100 E HN 0.879 nan 8.360 nan 0.000 0.466 101 A N -0.045 122.761 122.820 -0.023 0.000 1.929 101 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 101 A C 2.253 179.835 177.584 -0.002 0.000 1.176 101 A CA 1.728 53.766 52.037 0.002 0.000 0.628 101 A CB -0.106 18.889 19.000 -0.009 0.000 0.816 101 A HN 0.439 nan 8.150 nan 0.000 0.444 102 M N -0.028 119.539 119.600 -0.056 0.000 2.558 102 M HA 0.112 4.592 4.480 -0.000 0.000 0.255 102 M C 0.869 177.142 176.300 -0.046 0.000 1.113 102 M CA 0.763 56.020 55.300 -0.072 0.000 1.097 102 M CB -1.260 31.256 32.600 -0.140 0.000 1.426 102 M HN 0.527 nan 8.290 nan 0.000 0.488 103 E N 0.622 120.806 120.200 -0.028 0.000 2.174 103 E HA 0.538 4.888 4.350 -0.000 0.000 0.282 103 E C 0.738 177.340 176.600 0.005 0.000 0.992 103 E CA 0.017 56.408 56.400 -0.015 0.000 0.803 103 E CB 0.268 29.959 29.700 -0.016 0.000 1.090 103 E HN 0.524 nan 8.360 nan 0.000 0.396 104 G N 1.814 110.621 108.800 0.012 0.000 2.508 104 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.220 104 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.220 104 G C -0.100 174.828 174.900 0.048 0.000 1.287 104 G CA -0.181 44.934 45.100 0.024 0.000 0.916 104 G HN 0.921 nan 8.290 nan 0.000 0.574 105 R N -0.800 119.733 120.500 0.055 0.000 2.457 105 R HA 0.554 4.894 4.340 -0.000 0.000 0.284 105 R C 1.043 177.420 176.300 0.129 0.000 1.024 105 R CA -0.144 56.010 56.100 0.090 0.000 1.025 105 R CB 0.918 31.259 30.300 0.067 0.000 1.063 105 R HN 0.628 nan 8.270 nan 0.000 0.493 106 Y N 1.932 122.264 120.300 0.054 0.000 2.165 106 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 106 Y C 1.793 177.742 175.900 0.082 0.000 1.155 106 Y CA 1.556 59.706 58.100 0.084 0.000 1.164 106 Y CB 0.090 38.608 38.460 0.097 0.000 0.978 106 Y HN 0.662 nan 8.280 nan 0.000 0.513 107 I N 0.240 120.774 120.570 -0.060 0.000 2.700 107 I HA -0.269 3.901 4.170 -0.000 0.000 0.261 107 I C 0.760 176.787 176.117 -0.149 0.000 1.219 107 I CA 1.559 62.760 61.300 -0.164 0.000 1.463 107 I CB -0.229 37.746 38.000 -0.041 0.000 1.092 107 I HN 0.284 nan 8.210 nan 0.000 0.452 108 D N 0.493 120.843 120.400 -0.083 0.000 2.339 108 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 108 D C 0.441 176.709 176.300 -0.053 0.000 1.050 108 D CA 0.233 54.199 54.000 -0.057 0.000 0.856 108 D CB 0.049 40.839 40.800 -0.017 0.000 0.922 108 D HN 0.227 nan 8.370 nan 0.000 0.518 109 T N 1.560 116.067 114.554 -0.079 0.000 2.902 109 T HA 0.272 4.622 4.350 -0.000 0.000 0.301 109 T C 0.789 175.485 174.700 -0.007 0.000 1.012 109 T CA -0.099 62.002 62.100 0.001 0.000 1.151 109 T CB 0.543 69.468 68.868 0.096 0.000 0.946 109 T HN 0.202 nan 8.240 nan 0.000 0.542 110 R N 2.448 122.967 120.500 0.032 0.000 2.539 110 R HA 0.302 4.642 4.340 -0.000 0.000 0.275 110 R C 1.501 177.837 176.300 0.061 0.000 1.077 110 R CA -0.081 56.032 56.100 0.022 0.000 1.097 110 R CB -0.364 29.953 30.300 0.028 0.000 1.018 110 R HN 0.918 nan 8.270 nan 0.000 0.483 111 R N 0.031 120.541 120.500 0.017 0.000 2.115 111 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 111 R C 1.853 178.227 176.300 0.123 0.000 1.133 111 R CA 2.432 58.550 56.100 0.030 0.000 0.935 111 R CB -0.071 30.220 30.300 -0.014 0.000 0.853 111 R HN 0.797 nan 8.270 nan 0.000 0.433 112 Q N 0.384 120.240 119.800 0.094 0.000 2.124 112 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 112 Q C 1.721 177.802 176.000 0.134 0.000 0.977 112 Q CA 1.460 57.326 55.803 0.106 0.000 0.850 112 Q CB -0.271 28.511 28.738 0.073 0.000 0.901 112 Q HN 0.469 nan 8.270 nan 0.000 0.429 113 D N -0.703 119.775 120.400 0.129 0.000 2.097 113 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 113 D C 1.607 177.998 176.300 0.152 0.000 0.984 113 D CA 0.650 54.720 54.000 0.115 0.000 0.826 113 D CB -0.460 40.389 40.800 0.081 0.000 0.973 113 D HN 0.310 nan 8.370 nan 0.000 0.460 114 W N 1.394 122.703 121.300 0.016 0.000 2.335 114 W HA -0.136 4.524 4.660 -0.000 0.000 0.311 114 W C 2.130 178.679 176.519 0.051 0.000 1.213 114 W CA 1.206 58.572 57.345 0.036 0.000 1.274 114 W CB -0.338 29.131 29.460 0.015 0.000 1.148 114 W HN -0.085 nan 8.180 nan 0.000 0.498 115 L N -0.248 121.227 121.223 0.420 0.000 2.093 115 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 115 L C 2.404 179.341 176.870 0.112 0.000 1.085 115 L CA 0.842 55.854 54.840 0.288 0.000 0.755 115 L CB -1.105 41.109 42.059 0.258 0.000 0.904 115 L HN 0.081 nan 8.230 nan 0.000 0.435 116 L N 0.033 121.328 121.223 0.119 0.000 2.046 116 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 116 L C 2.614 179.550 176.870 0.110 0.000 1.077 116 L CA 1.964 56.881 54.840 0.128 0.000 0.747 116 L CB -0.750 41.413 42.059 0.174 0.000 0.896 116 L HN 0.156 nan 8.230 nan 0.000 0.432 117 A N -0.843 121.983 122.820 0.010 0.000 1.902 117 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 117 A C 2.205 179.740 177.584 -0.081 0.000 1.181 117 A CA 2.007 54.002 52.037 -0.069 0.000 0.623 117 A CB -0.833 18.055 19.000 -0.187 0.000 0.818 117 A HN 0.438 nan 8.150 nan 0.000 0.443 118 L N -0.651 120.462 121.223 -0.185 0.000 2.156 118 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 118 L C 2.457 179.336 176.870 0.015 0.000 1.095 118 L CA 1.731 56.472 54.840 -0.165 0.000 0.770 118 L CB -0.306 41.543 42.059 -0.350 0.000 0.914 118 L HN 0.569 nan 8.230 nan 0.000 0.439 119 E N -0.351 119.887 120.200 0.062 0.000 2.028 119 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 119 E C 2.170 178.886 176.600 0.193 0.000 0.988 119 E CA 1.620 58.108 56.400 0.146 0.000 0.799 119 E CB 0.104 29.874 29.700 0.116 0.000 0.755 119 E HN 0.257 nan 8.360 nan 0.000 0.447 120 V N 0.389 120.405 119.914 0.170 0.000 2.453 120 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 120 V C 2.183 178.386 176.094 0.180 0.000 1.048 120 V CA 1.842 64.250 62.300 0.180 0.000 1.049 120 V CB -0.055 31.907 31.823 0.231 0.000 0.672 120 V HN 0.199 nan 8.190 nan 0.000 0.457 121 S N -0.701 115.090 115.700 0.153 0.000 2.470 121 S HA 0.284 4.754 4.470 -0.000 0.000 0.222 121 S C 1.792 176.494 174.600 0.170 0.000 1.024 121 S CA 0.868 59.158 58.200 0.150 0.000 0.931 121 S CB 0.427 63.677 63.200 0.083 0.000 0.791 121 S HN 0.612 nan 8.310 nan 0.000 0.513 122 A N -0.097 122.796 122.820 0.121 0.000 2.016 122 A HA 0.320 4.640 4.320 -0.000 0.000 0.202 122 A C 1.659 179.290 177.584 0.079 0.000 1.632 122 A CA 0.030 52.116 52.037 0.082 0.000 0.891 122 A CB -0.972 18.054 19.000 0.043 0.000 1.103 122 A HN 0.372 nan 8.150 nan 0.000 0.547 123 Y N 2.649 122.960 120.300 0.020 0.000 2.333 123 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 123 Y C 2.692 178.608 175.900 0.027 0.000 1.144 123 Y CA 1.752 59.861 58.100 0.015 0.000 1.228 123 Y CB -0.226 38.248 38.460 0.023 0.000 0.985 123 Y HN 0.411 nan 8.280 nan 0.000 0.542 124 S N -0.422 115.279 115.700 0.000 0.000 2.419 124 S HA -0.231 4.239 4.470 -0.000 0.000 0.235 124 S C 1.961 176.492 174.600 -0.115 0.000 1.019 124 S CA 1.341 59.542 58.200 0.001 0.000 0.982 124 S CB -1.028 62.313 63.200 0.235 0.000 0.789 124 S HN 0.472 nan 8.310 nan 0.000 0.490 125 L N 1.725 122.776 121.223 -0.287 0.000 2.056 125 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 125 L C 2.444 179.118 176.870 -0.326 0.000 1.078 125 L CA 1.332 55.866 54.840 -0.511 0.000 0.749 125 L CB -0.622 41.056 42.059 -0.635 0.000 0.901 125 L HN 0.222 nan 8.230 nan 0.000 0.433 126 V N 0.099 119.793 119.914 -0.368 0.000 2.295 126 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 126 V C 2.800 178.643 176.094 -0.418 0.000 1.049 126 V CA 1.629 63.712 62.300 -0.362 0.000 1.024 126 V CB -1.464 30.136 31.823 -0.371 0.000 0.648 126 V HN 0.586 nan 8.190 nan 0.000 0.447 127 A N 0.583 123.027 122.820 -0.626 0.000 1.902 127 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 127 A C 2.379 179.821 177.584 -0.238 0.000 1.181 127 A CA 2.269 54.058 52.037 -0.412 0.000 0.623 127 A CB -0.713 18.067 19.000 -0.366 0.000 0.818 127 A HN 0.658 nan 8.150 nan 0.000 0.443 128 V N -2.955 116.866 119.914 -0.155 0.000 2.719 128 V HA 0.146 4.266 4.120 -0.000 0.000 0.252 128 V C 2.428 178.404 176.094 -0.198 0.000 1.065 128 V CA 1.475 63.739 62.300 -0.062 0.000 1.086 128 V CB -1.133 30.820 31.823 0.217 0.000 0.700 128 V HN 0.473 nan 8.190 nan 0.000 0.467 129 A N 0.888 123.606 122.820 -0.170 0.000 1.898 129 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 129 A C 2.490 179.953 177.584 -0.201 0.000 1.181 129 A CA 1.884 53.831 52.037 -0.151 0.000 0.620 129 A CB -0.656 18.271 19.000 -0.121 0.000 0.819 129 A HN 0.582 nan 8.150 nan 0.000 0.442 130 R N -0.366 119.999 120.500 -0.224 0.000 2.081 130 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 130 R C 2.258 178.382 176.300 -0.293 0.000 1.131 130 R CA 1.746 57.722 56.100 -0.206 0.000 0.960 130 R CB -0.200 30.003 30.300 -0.162 0.000 0.856 130 R HN 0.505 nan 8.270 nan 0.000 0.436 131 R N -0.586 119.617 120.500 -0.494 0.000 2.193 131 R HA 0.060 4.400 4.340 -0.000 0.000 0.213 131 R C 2.106 177.882 176.300 -0.874 0.000 1.055 131 R CA 0.915 56.563 56.100 -0.753 0.000 0.995 131 R CB 0.014 29.648 30.300 -1.109 0.000 0.893 131 R HN 0.234 nan 8.270 nan 0.000 0.459 132 A N 1.020 123.406 122.820 -0.725 0.000 2.021 132 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 132 A C 1.964 179.480 177.584 -0.114 0.000 1.163 132 A CA 0.791 52.681 52.037 -0.246 0.000 0.676 132 A CB -0.230 18.779 19.000 0.016 0.000 0.818 132 A HN 0.354 nan 8.150 nan 0.000 0.453 133 E N 0.335 120.447 120.200 -0.148 0.000 2.086 133 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 133 E C -0.837 175.723 176.600 -0.066 0.000 1.012 133 E CA 1.939 58.284 56.400 -0.091 0.000 0.812 133 E CB -0.667 28.974 29.700 -0.099 0.000 0.743 133 E HN 0.469 nan 8.360 nan 0.000 0.453 134 P HA -0.059 nan 4.420 nan 0.000 0.229 134 P C 1.049 178.338 177.300 -0.018 0.000 1.160 134 P CA 0.889 63.962 63.100 -0.045 0.000 0.777 134 P CB 0.034 31.704 31.700 -0.049 0.000 0.814 135 L N -1.923 119.299 121.223 -0.001 0.000 2.416 135 L HA 0.104 4.444 4.340 -0.000 0.000 0.216 135 L C 1.050 177.933 176.870 0.022 0.000 1.098 135 L CA -0.001 54.862 54.840 0.037 0.000 0.840 135 L CB -0.345 41.779 42.059 0.107 0.000 0.981 135 L HN -0.054 nan 8.230 nan 0.000 0.462 136 L N 1.368 122.595 121.223 0.006 0.000 2.418 136 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 136 L C 0.951 177.805 176.870 -0.026 0.000 1.135 136 L CA -0.066 54.769 54.840 -0.008 0.000 0.870 136 L CB 0.478 42.534 42.059 -0.004 0.000 1.154 136 L HN 0.182 nan 8.230 nan 0.000 0.462 137 R N 2.557 123.030 120.500 -0.046 0.000 2.546 137 R HA 0.614 4.954 4.340 -0.000 0.000 0.266 137 R C 0.302 176.575 176.300 -0.043 0.000 1.086 137 R CA 0.045 56.116 56.100 -0.049 0.000 1.160 137 R CB -0.177 30.082 30.300 -0.068 0.000 1.138 137 R HN 0.712 nan 8.270 nan 0.000 0.567 138 E N -0.220 119.959 120.200 -0.035 0.000 2.452 138 E HA 0.404 4.754 4.350 -0.000 0.000 0.261 138 E C 1.435 178.021 176.600 -0.023 0.000 0.987 138 E CA 0.484 56.869 56.400 -0.026 0.000 0.926 138 E CB -0.156 29.531 29.700 -0.022 0.000 0.934 138 E HN 2.345 nan 8.360 nan 0.000 0.452 139 G N 1.262 110.056 108.800 -0.010 0.000 2.184 139 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.264 139 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.264 139 G C 0.950 175.873 174.900 0.038 0.000 0.975 139 G CA 0.734 45.840 45.100 0.009 0.000 0.642 139 G HN 1.703 nan 8.290 nan 0.000 0.536 140 G N -0.457 108.349 108.800 0.011 0.000 2.636 140 G HA2 0.674 4.634 3.960 -0.000 0.000 0.246 140 G HA3 0.674 4.634 3.960 -0.000 0.000 0.246 140 G C 0.403 175.358 174.900 0.092 0.000 1.216 140 G CA 0.270 45.387 45.100 0.027 0.000 0.854 140 G HN 1.487 nan 8.290 nan 0.000 0.572 141 G N -1.098 107.802 108.800 0.166 0.000 2.742 141 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 141 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 141 G C -1.248 173.732 174.900 0.134 0.000 1.436 141 G CA -0.752 44.429 45.100 0.136 0.000 0.928 141 G HN 0.638 nan 8.290 nan 0.000 0.520 142 I N 1.000 121.616 120.570 0.077 0.000 2.433 142 I HA 0.559 4.729 4.170 -0.000 0.000 0.292 142 I C -0.600 175.549 176.117 0.054 0.000 1.001 142 I CA -1.210 60.134 61.300 0.074 0.000 1.119 142 I CB 2.073 40.101 38.000 0.047 0.000 1.289 142 I HN 0.281 nan 8.210 nan 0.000 0.438 143 V N 5.351 125.306 119.914 0.068 0.000 2.735 143 V HA 0.652 4.771 4.120 -0.000 0.000 0.310 143 V C -0.462 175.689 176.094 0.096 0.000 1.061 143 V CA -0.005 62.328 62.300 0.055 0.000 0.913 143 V CB 2.420 34.259 31.823 0.026 0.000 1.005 143 V HN 0.862 nan 8.190 nan 0.000 0.428 144 T N 5.553 120.161 114.554 0.089 0.000 2.864 144 T HA 0.714 5.064 4.350 -0.000 0.000 0.289 144 T C -1.371 173.392 174.700 0.105 0.000 1.082 144 T CA -0.526 61.666 62.100 0.154 0.000 1.009 144 T CB 1.491 70.466 68.868 0.179 0.000 1.234 144 T HN 0.552 nan 8.240 nan 0.000 0.526 145 L N 1.938 123.237 121.223 0.126 0.000 2.346 145 L HA 0.717 5.057 4.340 -0.000 0.000 0.276 145 L C 0.217 177.139 176.870 0.087 0.000 1.006 145 L CA -0.593 54.297 54.840 0.082 0.000 0.817 145 L CB 2.133 44.240 42.059 0.079 0.000 1.272 145 L HN 0.691 nan 8.230 nan 0.000 0.421 146 T N 0.746 115.332 114.554 0.052 0.000 2.696 146 T HA 0.601 4.951 4.350 -0.000 0.000 0.291 146 T C -1.984 172.778 174.700 0.103 0.000 1.095 146 T CA -0.344 61.793 62.100 0.062 0.000 1.026 146 T CB 1.540 70.407 68.868 -0.002 0.000 1.390 146 T HN 0.412 nan 8.240 nan 0.000 0.513 147 Y N 0.368 120.633 120.300 -0.058 0.000 2.562 147 Y HA 0.443 4.993 4.550 -0.000 0.000 0.345 147 Y C 0.247 176.127 175.900 -0.033 0.000 1.045 147 Y CA -1.103 56.965 58.100 -0.053 0.000 1.028 147 Y CB 1.360 39.773 38.460 -0.079 0.000 1.297 147 Y HN 0.739 nan 8.280 nan 0.000 0.463 148 Y N 3.540 123.348 120.300 -0.820 0.000 2.298 148 Y HA -0.162 4.388 4.550 0.000 0.000 0.287 148 Y C 1.840 177.569 175.900 -0.284 0.000 1.164 148 Y CA 2.165 60.007 58.100 -0.430 0.000 1.229 148 Y CB -0.574 37.631 38.460 -0.425 0.000 0.977 148 Y HN 0.687 nan 8.280 nan 0.000 0.538 149 A N -0.322 122.251 122.820 -0.410 0.000 2.131 149 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 149 A C 2.442 179.890 177.584 -0.228 0.000 1.158 149 A CA 1.707 53.549 52.037 -0.325 0.000 0.665 149 A CB -1.210 17.562 19.000 -0.379 0.000 0.795 149 A HN 0.640 nan 8.150 nan 0.000 0.460 150 S N -1.040 114.571 115.700 -0.149 0.000 2.382 150 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 150 S C 1.702 176.249 174.600 -0.088 0.000 1.027 150 S CA 1.685 59.834 58.200 -0.084 0.000 0.991 150 S CB -0.418 62.764 63.200 -0.031 0.000 0.823 150 S HN 0.829 nan 8.310 nan 0.000 0.469 151 E N 1.009 121.136 120.200 -0.122 0.000 2.290 151 E HA 0.298 4.648 4.350 -0.000 0.000 0.197 151 E C 0.750 177.241 176.600 -0.181 0.000 0.948 151 E CA 0.346 56.692 56.400 -0.090 0.000 0.895 151 E CB -0.016 29.695 29.700 0.019 0.000 0.865 151 E HN 0.407 nan 8.360 nan 0.000 0.486 152 K N 0.185 120.347 120.400 -0.396 0.000 2.316 152 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 152 K C -0.660 175.747 176.600 -0.322 0.000 0.934 152 K CA -1.016 55.033 56.287 -0.396 0.000 0.802 152 K CB 2.249 34.375 32.500 -0.623 0.000 1.171 152 K HN 0.104 nan 8.250 nan 0.000 0.426 153 V N 2.666 122.478 119.914 -0.170 0.000 2.425 153 V HA 0.036 4.156 4.120 -0.000 0.000 0.276 153 V C 0.099 176.157 176.094 -0.059 0.000 1.017 153 V CA -0.284 61.959 62.300 -0.096 0.000 1.062 153 V CB 0.377 32.177 31.823 -0.039 0.000 0.997 153 V HN 0.325 nan 8.190 nan 0.000 0.476 154 V N 8.447 128.344 119.914 -0.028 0.000 2.313 154 V HA 0.323 4.443 4.120 -0.000 0.000 0.278 154 V C -2.133 174.045 176.094 0.141 0.000 1.017 154 V CA -1.831 60.520 62.300 0.084 0.000 0.823 154 V CB 1.482 33.387 31.823 0.137 0.000 1.010 154 V HN 0.737 nan 8.190 nan 0.000 0.443 155 P HA 0.367 nan 4.420 nan 0.000 0.268 155 P C 0.593 177.963 177.300 0.117 0.000 1.205 155 P CA 0.760 63.921 63.100 0.102 0.000 0.771 155 P CB 0.534 32.280 31.700 0.077 0.000 0.858 156 K N 0.187 120.640 120.400 0.089 0.000 3.548 156 K HA -0.279 4.041 4.320 -0.000 0.000 0.296 156 K C 1.237 177.836 176.600 -0.001 0.000 1.324 156 K CA 1.753 58.062 56.287 0.037 0.000 0.976 156 K CB -3.326 29.176 32.500 0.004 0.000 1.294 156 K HN 0.577 nan 8.250 nan 0.000 0.464 157 Y N 1.261 121.550 120.300 -0.018 0.000 2.490 157 Y HA 0.036 4.585 4.550 -0.000 0.000 0.285 157 Y C 1.686 177.560 175.900 -0.044 0.000 1.117 157 Y CA 1.184 59.259 58.100 -0.042 0.000 1.262 157 Y CB 0.358 38.806 38.460 -0.020 0.000 1.043 157 Y HN 0.657 nan 8.280 nan 0.000 0.553 158 N N -0.772 117.998 118.700 0.116 0.000 1.127 158 N HA -0.362 4.378 4.740 -0.000 0.000 0.124 158 N C 1.264 176.782 175.510 0.013 0.000 0.690 158 N CA 1.733 54.844 53.050 0.102 0.000 0.874 158 N CB -1.417 37.169 38.487 0.165 0.000 1.192 158 N HN 0.210 nan 8.380 nan 0.000 0.573 159 V N 0.841 120.839 119.914 0.141 0.000 2.720 159 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 159 V C 2.295 178.353 176.094 -0.059 0.000 1.082 159 V CA 1.788 64.135 62.300 0.079 0.000 1.101 159 V CB -0.359 31.513 31.823 0.081 0.000 0.693 159 V HN 0.378 nan 8.190 nan 0.000 0.479 160 M N -0.047 119.552 119.600 -0.001 0.000 2.159 160 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 160 M C 2.365 178.723 176.300 0.097 0.000 1.063 160 M CA 1.985 57.316 55.300 0.051 0.000 1.110 160 M CB -1.604 31.057 32.600 0.102 0.000 1.374 160 M HN 0.493 nan 8.290 nan 0.000 0.411 161 A N 0.609 123.491 122.820 0.104 0.000 1.902 161 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 161 A C 2.023 179.571 177.584 -0.059 0.000 1.181 161 A CA 1.309 53.345 52.037 -0.001 0.000 0.623 161 A CB -0.622 18.341 19.000 -0.061 0.000 0.818 161 A HN 0.403 nan 8.150 nan 0.000 0.443 162 I N 0.038 120.542 120.570 -0.111 0.000 2.226 162 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 162 I C 2.893 178.962 176.117 -0.079 0.000 1.100 162 I CA 1.448 62.696 61.300 -0.086 0.000 1.374 162 I CB -1.802 36.162 38.000 -0.060 0.000 1.057 162 I HN 0.347 nan 8.210 nan 0.000 0.413 163 A N 0.998 123.752 122.820 -0.110 0.000 1.902 163 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 163 A C 2.259 179.833 177.584 -0.016 0.000 1.181 163 A CA 1.398 53.380 52.037 -0.092 0.000 0.623 163 A CB -0.357 18.590 19.000 -0.088 0.000 0.818 163 A HN 0.205 nan 8.150 nan 0.000 0.443 164 K N 0.039 120.445 120.400 0.010 0.000 2.148 164 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 164 K C 2.168 178.777 176.600 0.015 0.000 1.050 164 K CA 1.260 57.566 56.287 0.031 0.000 0.942 164 K CB -0.849 31.681 32.500 0.050 0.000 0.724 164 K HN 0.462 nan 8.250 nan 0.000 0.446 165 A N 1.295 124.116 122.820 0.002 0.000 1.898 165 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 165 A C 2.387 179.984 177.584 0.022 0.000 1.181 165 A CA 1.924 53.967 52.037 0.010 0.000 0.620 165 A CB -0.551 18.452 19.000 0.006 0.000 0.819 165 A HN 0.270 nan 8.150 nan 0.000 0.442 166 A N -0.668 122.160 122.820 0.014 0.000 1.969 166 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 166 A C 2.104 179.700 177.584 0.020 0.000 1.169 166 A CA 1.623 53.671 52.037 0.018 0.000 0.635 166 A CB -0.520 18.483 19.000 0.005 0.000 0.810 166 A HN 0.612 nan 8.150 nan 0.000 0.445 167 L N 0.083 121.318 121.223 0.020 0.000 2.027 167 L HA -0.114 4.225 4.340 -0.000 0.000 0.206 167 L C 2.158 179.040 176.870 0.021 0.000 1.074 167 L CA 2.338 57.189 54.840 0.019 0.000 0.745 167 L CB -0.581 41.503 42.059 0.042 0.000 0.898 167 L HN 0.503 nan 8.230 nan 0.000 0.433 168 E N -0.572 119.644 120.200 0.028 0.000 2.106 168 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 168 E C 2.139 178.776 176.600 0.061 0.000 0.984 168 E CA 0.980 57.401 56.400 0.034 0.000 0.806 168 E CB -0.261 29.455 29.700 0.027 0.000 0.750 168 E HN 0.642 nan 8.360 nan 0.000 0.458 169 A N 0.933 123.795 122.820 0.071 0.000 1.930 169 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 169 A C 2.310 179.989 177.584 0.159 0.000 1.175 169 A CA 1.293 53.402 52.037 0.120 0.000 0.627 169 A CB -0.285 18.765 19.000 0.083 0.000 0.815 169 A HN 0.094 nan 8.150 nan 0.000 0.443 170 S N -0.248 115.500 115.700 0.080 0.000 2.368 170 S HA -0.145 4.324 4.470 -0.000 0.000 0.225 170 S C 1.877 176.535 174.600 0.097 0.000 1.030 170 S CA 1.414 59.657 58.200 0.072 0.000 0.999 170 S CB -0.536 62.668 63.200 0.006 0.000 0.844 170 S HN 0.337 nan 8.310 nan 0.000 0.459 171 V N 2.076 122.027 119.914 0.062 0.000 2.324 171 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 171 V C 2.513 178.656 176.094 0.082 0.000 1.060 171 V CA 1.779 64.108 62.300 0.049 0.000 1.042 171 V CB -0.613 31.227 31.823 0.029 0.000 0.650 171 V HN 0.395 nan 8.190 nan 0.000 0.450 172 R N -1.600 118.969 120.500 0.116 0.000 2.066 172 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 172 R C 2.319 178.676 176.300 0.096 0.000 1.131 172 R CA 1.834 57.989 56.100 0.092 0.000 0.955 172 R CB -0.425 29.925 30.300 0.083 0.000 0.851 172 R HN 0.497 nan 8.270 nan 0.000 0.432 173 Y N 0.911 121.255 120.300 0.072 0.000 2.242 173 Y HA -0.105 4.444 4.550 -0.000 0.000 0.291 173 Y C 2.167 178.143 175.900 0.125 0.000 1.137 173 Y CA 1.071 59.246 58.100 0.125 0.000 1.181 173 Y CB -0.164 38.352 38.460 0.094 0.000 0.989 173 Y HN -0.012 nan 8.280 nan 0.000 0.527 174 L N -1.226 120.114 121.223 0.194 0.000 2.093 174 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 174 L C 2.618 179.519 176.870 0.052 0.000 1.085 174 L CA 0.979 55.871 54.840 0.087 0.000 0.755 174 L CB -0.786 41.292 42.059 0.033 0.000 0.904 174 L HN 0.194 nan 8.230 nan 0.000 0.435 175 A N -0.468 122.392 122.820 0.067 0.000 1.933 175 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 175 A C 2.186 179.807 177.584 0.061 0.000 1.175 175 A CA 1.612 53.677 52.037 0.047 0.000 0.628 175 A CB -0.756 18.272 19.000 0.046 0.000 0.814 175 A HN 0.520 nan 8.150 nan 0.000 0.444 176 Y N 0.729 121.001 120.300 -0.046 0.000 2.220 176 Y HA -0.064 4.486 4.550 -0.000 0.000 0.291 176 Y C 2.016 177.896 175.900 -0.033 0.000 1.129 176 Y CA 1.954 60.016 58.100 -0.064 0.000 1.161 176 Y CB -0.284 38.094 38.460 -0.137 0.000 0.997 176 Y HN 0.449 nan 8.280 nan 0.000 0.522 177 E N -0.019 120.008 120.200 -0.288 0.000 2.158 177 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 177 E C 1.882 178.354 176.600 -0.213 0.000 0.982 177 E CA 1.010 57.192 56.400 -0.363 0.000 0.823 177 E CB 0.003 29.612 29.700 -0.151 0.000 0.766 177 E HN 0.475 nan 8.360 nan 0.000 0.468 178 L N -0.024 121.127 121.223 -0.120 0.000 2.529 178 L HA 0.161 4.501 4.340 -0.000 0.000 0.223 178 L C 2.283 179.110 176.870 -0.071 0.000 1.113 178 L CA 0.141 54.931 54.840 -0.082 0.000 0.861 178 L CB -0.092 41.938 42.059 -0.049 0.000 1.012 178 L HN 0.173 nan 8.230 nan 0.000 0.461 179 G N 1.799 110.554 108.800 -0.076 0.000 2.446 179 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 179 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 179 G C -0.560 174.309 174.900 -0.052 0.000 1.168 179 G CA 0.671 45.742 45.100 -0.048 0.000 0.771 179 G HN 0.305 nan 8.290 nan 0.000 0.551 180 P HA 0.032 nan 4.420 nan 0.000 0.219 180 P C 1.667 178.939 177.300 -0.048 0.000 1.146 180 P CA 2.296 65.360 63.100 -0.061 0.000 0.808 180 P CB -0.111 31.538 31.700 -0.084 0.000 0.779 181 K N -0.508 119.861 120.400 -0.052 0.000 2.504 181 K HA 0.427 4.747 4.320 -0.000 0.000 0.199 181 K C 1.271 177.853 176.600 -0.032 0.000 1.028 181 K CA 0.551 56.813 56.287 -0.041 0.000 1.164 181 K CB -1.402 31.071 32.500 -0.045 0.000 0.877 181 K HN 0.254 nan 8.250 nan 0.000 0.508 182 G N -0.544 108.239 108.800 -0.028 0.000 2.147 182 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 182 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 182 G C 0.070 174.962 174.900 -0.014 0.000 1.005 182 G CA 0.198 45.287 45.100 -0.019 0.000 0.713 182 G HN 0.756 nan 8.290 nan 0.000 0.515 183 V N 0.811 120.715 119.914 -0.017 0.000 2.398 183 V HA 0.594 4.714 4.120 -0.000 0.000 0.286 183 V C 0.744 176.836 176.094 -0.003 0.000 1.026 183 V CA -0.792 61.504 62.300 -0.006 0.000 0.868 183 V CB 1.502 33.318 31.823 -0.011 0.000 0.982 183 V HN 0.388 nan 8.190 nan 0.000 0.443 184 R N 2.939 123.443 120.500 0.007 0.000 2.540 184 R HA 0.802 5.142 4.340 -0.000 0.000 0.287 184 R C -1.379 174.927 176.300 0.010 0.000 0.980 184 R CA -0.670 55.432 56.100 0.003 0.000 0.966 184 R CB 2.097 32.392 30.300 -0.009 0.000 1.106 184 R HN 0.520 nan 8.270 nan 0.000 0.480 185 V N 2.857 122.777 119.914 0.009 0.000 2.577 185 V HA 0.435 4.554 4.120 -0.000 0.000 0.303 185 V C -0.497 175.605 176.094 0.013 0.000 1.042 185 V CA -0.942 61.366 62.300 0.013 0.000 0.872 185 V CB 1.708 33.539 31.823 0.013 0.000 0.998 185 V HN 0.791 nan 8.190 nan 0.000 0.423 186 N N 1.911 120.618 118.700 0.012 0.000 2.525 186 N HA 0.829 5.569 4.740 -0.000 0.000 0.270 186 N C -0.914 174.603 175.510 0.012 0.000 1.321 186 N CA -0.446 52.611 53.050 0.011 0.000 0.797 186 N CB 2.806 41.297 38.487 0.007 0.000 1.529 186 N HN 0.809 nan 8.380 nan 0.000 0.491 187 A N 0.799 123.620 122.820 0.002 0.000 2.365 187 A HA 0.733 5.053 4.320 -0.000 0.000 0.318 187 A C -0.650 176.911 177.584 -0.039 0.000 1.091 187 A CA -0.576 51.455 52.037 -0.010 0.000 0.763 187 A CB 0.745 19.733 19.000 -0.021 0.000 1.248 187 A HN 0.586 nan 8.150 nan 0.000 0.442 188 I N 1.654 122.204 120.570 -0.033 0.000 2.312 188 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 188 I C 0.503 176.547 176.117 -0.120 0.000 1.008 188 I CA -0.153 61.111 61.300 -0.059 0.000 1.226 188 I CB 1.847 39.845 38.000 -0.004 0.000 1.371 188 I HN 0.531 nan 8.210 nan 0.000 0.468 189 S N 5.944 121.472 115.700 -0.286 0.000 2.473 189 S HA 0.572 5.042 4.470 -0.000 0.000 0.312 189 S C 0.099 174.582 174.600 -0.194 0.000 1.087 189 S CA -0.599 57.360 58.200 -0.402 0.000 1.077 189 S CB 0.033 62.546 63.200 -1.144 0.000 1.065 189 S HN 0.649 nan 8.310 nan 0.000 0.510 190 A N 3.909 126.724 122.820 -0.008 0.000 2.316 190 A HA 0.754 5.074 4.320 -0.000 0.000 0.284 190 A C 0.862 178.557 177.584 0.185 0.000 1.115 190 A CA -0.313 51.775 52.037 0.086 0.000 0.812 190 A CB 0.398 19.463 19.000 0.108 0.000 1.064 190 A HN 0.818 nan 8.150 nan 0.000 0.489 191 G N 0.718 109.619 108.800 0.169 0.000 2.621 191 G HA2 0.535 4.494 3.960 -0.000 0.000 0.271 191 G HA3 0.535 4.494 3.960 -0.000 0.000 0.271 191 G C -2.707 172.345 174.900 0.253 0.000 1.236 191 G CA -1.220 44.010 45.100 0.217 0.000 0.958 191 G HN 0.559 nan 8.290 nan 0.000 0.512 192 P HA 0.353 nan 4.420 nan 0.000 0.275 192 P C -0.724 176.719 177.300 0.238 0.000 1.228 192 P CA -0.409 62.849 63.100 0.262 0.000 0.786 192 P CB 1.449 33.307 31.700 0.265 0.000 0.927 193 V N 3.984 124.020 119.914 0.205 0.000 2.409 193 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 193 V C 0.869 176.845 176.094 -0.197 0.000 1.020 193 V CA -0.717 61.601 62.300 0.030 0.000 0.848 193 V CB 1.294 33.135 31.823 0.031 0.000 0.990 193 V HN 0.505 nan 8.190 nan 0.000 0.430 207 M N 0.358 119.851 119.600 -0.179 0.000 2.349 207 M HA 0.125 4.605 4.480 -0.000 0.000 0.266 207 M C 1.918 178.112 176.300 -0.177 0.000 1.076 207 M CA 1.904 57.081 55.300 -0.206 0.000 1.126 207 M CB -0.148 32.273 32.600 -0.298 0.000 1.392 207 M HN 0.530 nan 8.290 nan 0.000 0.440 208 Y N 1.590 121.888 120.300 -0.002 0.000 2.315 208 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 208 Y C 2.663 178.560 175.900 -0.005 0.000 1.154 208 Y CA 1.612 59.707 58.100 -0.008 0.000 1.229 208 Y CB -1.301 37.158 38.460 -0.003 0.000 0.980 208 Y HN 0.590 nan 8.280 nan 0.000 0.540 209 D N 0.457 120.936 120.400 0.131 0.000 2.224 209 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 209 D C 2.240 178.576 176.300 0.060 0.000 0.965 209 D CA 1.535 55.586 54.000 0.085 0.000 0.852 209 D CB -0.686 40.154 40.800 0.066 0.000 0.947 209 D HN 0.447 nan 8.370 nan 0.000 0.494 210 R N 0.200 120.724 120.500 0.039 0.000 2.057 210 R HA 0.181 4.521 4.340 -0.000 0.000 0.229 210 R C 2.782 179.109 176.300 0.045 0.000 1.136 210 R CA 1.401 57.526 56.100 0.041 0.000 0.952 210 R CB -1.370 28.947 30.300 0.029 0.000 0.848 210 R HN 0.454 nan 8.270 nan 0.000 0.430 211 V N 1.227 121.124 119.914 -0.029 0.000 2.324 211 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 211 V C 2.970 179.079 176.094 0.024 0.000 1.060 211 V CA 1.982 64.200 62.300 -0.138 0.000 1.042 211 V CB -1.027 30.652 31.823 -0.239 0.000 0.650 211 V HN 0.728 nan 8.190 nan 0.000 0.450 212 A N -0.604 122.246 122.820 0.050 0.000 2.019 212 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 212 A C 2.304 179.932 177.584 0.073 0.000 1.164 212 A CA 2.235 54.312 52.037 0.066 0.000 0.644 212 A CB -0.583 18.455 19.000 0.064 0.000 0.805 212 A HN 0.662 nan 8.150 nan 0.000 0.449 213 Q N -1.452 118.395 119.800 0.079 0.000 2.187 213 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 213 Q C 2.045 178.098 176.000 0.089 0.000 0.957 213 Q CA 1.875 57.722 55.803 0.073 0.000 0.857 213 Q CB -1.172 27.605 28.738 0.066 0.000 0.929 213 Q HN 0.647 nan 8.270 nan 0.000 0.453 214 T N 0.236 114.876 114.554 0.143 0.000 3.010 214 T HA 0.476 4.826 4.350 -0.000 0.000 0.252 214 T C 1.267 176.050 174.700 0.139 0.000 1.047 214 T CA 0.349 62.542 62.100 0.155 0.000 1.140 214 T CB -0.123 68.907 68.868 0.270 0.000 0.885 214 T HN 0.757 nan 8.240 nan 0.000 0.464 215 A N 2.552 125.503 122.820 0.219 0.000 2.540 215 A HA 0.300 4.620 4.320 -0.000 0.000 0.239 215 A C -1.120 176.506 177.584 0.071 0.000 1.061 215 A CA -1.027 51.114 52.037 0.173 0.000 0.758 215 A CB 0.010 19.123 19.000 0.189 0.000 0.991 215 A HN 0.114 nan 8.150 nan 0.000 0.502 216 P HA -0.194 nan 4.420 nan 0.000 0.216 216 P C 1.070 178.381 177.300 0.017 0.000 1.154 216 P CA 1.302 64.405 63.100 0.005 0.000 0.865 216 P CB 0.018 31.709 31.700 -0.016 0.000 0.789 217 L N -2.101 119.140 121.223 0.030 0.000 2.554 217 L HA 0.091 4.431 4.340 -0.000 0.000 0.226 217 L C 0.510 177.398 176.870 0.030 0.000 1.137 217 L CA 0.180 55.036 54.840 0.026 0.000 0.863 217 L CB -0.394 41.682 42.059 0.029 0.000 0.985 217 L HN -0.031 nan 8.230 nan 0.000 0.451 218 R N 1.092 121.616 120.500 0.040 0.000 3.641 218 R HA -0.180 4.159 4.340 -0.000 0.000 0.286 218 R C -0.127 176.197 176.300 0.040 0.000 1.153 218 R CA 0.859 56.983 56.100 0.041 0.000 0.775 218 R CB -2.167 28.151 30.300 0.029 0.000 1.215 218 R HN 0.657 nan 8.270 nan 0.000 0.474 219 R N -2.051 118.476 120.500 0.045 0.000 2.733 219 R HA 0.496 4.836 4.340 -0.000 0.000 0.272 219 R C -1.008 175.320 176.300 0.047 0.000 1.029 219 R CA -1.016 55.107 56.100 0.040 0.000 0.888 219 R CB 0.784 31.100 30.300 0.026 0.000 1.251 219 R HN -0.084 nan 8.270 nan 0.000 0.464 220 N N -0.006 118.719 118.700 0.042 0.000 2.445 220 N HA 0.358 5.098 4.740 -0.000 0.000 0.264 220 N C -0.058 175.474 175.510 0.037 0.000 1.227 220 N CA -0.663 52.417 53.050 0.049 0.000 0.963 220 N CB 0.775 39.297 38.487 0.058 0.000 1.188 220 N HN 0.509 nan 8.380 nan 0.000 0.491 221 I N -2.310 118.289 120.570 0.048 0.000 3.021 221 I HA 0.412 4.582 4.170 -0.000 0.000 0.303 221 I C 0.561 176.692 176.117 0.024 0.000 1.044 221 I CA -0.705 60.619 61.300 0.041 0.000 1.266 221 I CB 0.791 38.826 38.000 0.058 0.000 1.447 221 I HN 0.420 nan 8.210 nan 0.000 0.593 222 T N -0.499 114.067 114.554 0.020 0.000 2.952 222 T HA 0.272 4.622 4.350 -0.000 0.000 0.286 222 T C 0.588 175.304 174.700 0.026 0.000 1.024 222 T CA -0.590 61.517 62.100 0.011 0.000 1.029 222 T CB 1.772 70.644 68.868 0.006 0.000 1.094 222 T HN 0.812 nan 8.240 nan 0.000 0.515 223 Q N -0.044 119.772 119.800 0.026 0.000 2.096 223 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 223 Q C 2.046 178.074 176.000 0.047 0.000 0.982 223 Q CA 1.970 57.801 55.803 0.046 0.000 0.850 223 Q CB -0.101 28.671 28.738 0.056 0.000 0.901 223 Q HN 0.916 nan 8.270 nan 0.000 0.422 224 E N 0.095 120.317 120.200 0.036 0.000 2.110 224 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 224 E C 1.564 178.177 176.600 0.023 0.000 0.988 224 E CA 1.013 57.431 56.400 0.029 0.000 0.804 224 E CB 0.140 29.853 29.700 0.022 0.000 0.745 224 E HN 0.391 nan 8.360 nan 0.000 0.458 225 E N -0.323 119.891 120.200 0.023 0.000 2.106 225 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 225 E C 2.099 178.715 176.600 0.027 0.000 0.984 225 E CA 1.153 57.565 56.400 0.021 0.000 0.806 225 E CB 0.214 29.927 29.700 0.022 0.000 0.750 225 E HN 0.140 nan 8.360 nan 0.000 0.458 226 V N 0.603 120.539 119.914 0.036 0.000 2.307 226 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 226 V C 2.352 178.466 176.094 0.034 0.000 1.045 226 V CA 1.874 64.198 62.300 0.040 0.000 1.024 226 V CB -1.041 30.812 31.823 0.050 0.000 0.651 226 V HN 0.402 nan 8.190 nan 0.000 0.449 227 G N 0.634 109.452 108.800 0.029 0.000 2.491 227 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 227 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 227 G C 1.435 176.341 174.900 0.011 0.000 1.180 227 G CA 1.225 46.332 45.100 0.012 0.000 0.774 227 G HN 0.513 nan 8.290 nan 0.000 0.562 228 N N 0.161 118.872 118.700 0.018 0.000 2.166 228 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 228 N C 2.040 177.586 175.510 0.060 0.000 1.019 228 N CA 1.026 54.091 53.050 0.025 0.000 0.856 228 N CB -0.389 38.104 38.487 0.010 0.000 0.993 228 N HN 0.311 nan 8.380 nan 0.000 0.426 229 L N 0.833 122.091 121.223 0.059 0.000 2.109 229 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 229 L C 2.043 178.986 176.870 0.121 0.000 1.086 229 L CA 1.614 56.520 54.840 0.110 0.000 0.760 229 L CB -1.113 40.991 42.059 0.076 0.000 0.910 229 L HN 0.109 nan 8.230 nan 0.000 0.437 230 G N -0.118 108.713 108.800 0.052 0.000 2.459 230 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.217 230 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.217 230 G C 1.583 176.459 174.900 -0.039 0.000 1.183 230 G CA 1.035 46.139 45.100 0.006 0.000 0.776 230 G HN 0.431 nan 8.290 nan 0.000 0.552 231 L N -0.015 121.190 121.223 -0.029 0.000 2.013 231 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 231 L C 2.513 179.355 176.870 -0.046 0.000 1.073 231 L CA 2.233 57.031 54.840 -0.070 0.000 0.753 231 L CB -0.814 41.229 42.059 -0.027 0.000 0.890 231 L HN 0.276 nan 8.230 nan 0.000 0.432 232 F N -0.472 119.428 119.950 -0.083 0.000 2.095 232 F HA -0.252 4.275 4.527 0.000 0.000 0.298 232 F C 2.082 177.841 175.800 -0.068 0.000 1.104 232 F CA 1.945 59.907 58.000 -0.063 0.000 1.232 232 F CB -0.231 38.747 39.000 -0.036 0.000 0.987 232 F HN 0.075 nan 8.300 nan 0.000 0.475 233 L N 0.017 121.106 121.223 -0.224 0.000 2.083 233 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 233 L C 2.343 179.035 176.870 -0.297 0.000 1.083 233 L CA 1.100 55.754 54.840 -0.309 0.000 0.752 233 L CB -0.587 41.427 42.059 -0.075 0.000 0.899 233 L HN 0.292 nan 8.230 nan 0.000 0.433 234 L N -0.913 120.137 121.223 -0.289 0.000 2.240 234 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 234 L C 1.687 178.340 176.870 -0.362 0.000 1.106 234 L CA -0.029 54.586 54.840 -0.375 0.000 0.793 234 L CB -0.299 41.352 42.059 -0.681 0.000 0.927 234 L HN 0.288 nan 8.230 nan 0.000 0.446 235 S N -0.313 115.189 115.700 -0.331 0.000 2.589 235 S HA 0.130 4.599 4.470 -0.000 0.000 0.265 235 S C -1.725 172.783 174.600 -0.155 0.000 1.342 235 S CA -1.044 57.036 58.200 -0.200 0.000 1.005 235 S CB 0.464 63.578 63.200 -0.145 0.000 0.909 235 S HN -0.095 nan 8.310 nan 0.000 0.555 236 P HA 0.094 nan 4.420 nan 0.000 0.234 236 P C 0.983 178.233 177.300 -0.082 0.000 1.167 236 P CA 0.566 63.635 63.100 -0.052 0.000 0.763 236 P CB -0.135 31.561 31.700 -0.007 0.000 0.835 237 L N -1.367 119.792 121.223 -0.108 0.000 2.362 237 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 237 L C 1.683 178.427 176.870 -0.209 0.000 1.134 237 L CA 0.887 55.694 54.840 -0.054 0.000 0.807 237 L CB -0.575 41.557 42.059 0.122 0.000 0.927 237 L HN -0.032 nan 8.230 nan 0.000 0.447 238 A N -1.002 121.536 122.820 -0.471 0.000 2.637 238 A HA 0.169 4.489 4.320 -0.000 0.000 0.293 238 A C 1.815 179.262 177.584 -0.229 0.000 1.216 238 A CA 0.266 51.986 52.037 -0.529 0.000 0.956 238 A CB -0.146 18.247 19.000 -1.012 0.000 1.174 238 A HN 0.311 nan 8.150 nan 0.000 0.525 239 S N -1.196 114.425 115.700 -0.131 0.000 2.469 239 S HA -0.043 4.427 4.470 -0.000 0.000 0.238 239 S C 1.552 176.128 174.600 -0.041 0.000 0.998 239 S CA 1.319 59.477 58.200 -0.070 0.000 0.957 239 S CB -0.314 62.862 63.200 -0.040 0.000 0.764 239 S HN 0.686 nan 8.310 nan 0.000 0.514 240 G N 0.423 109.204 108.800 -0.031 0.000 3.088 240 G HA2 0.405 4.365 3.960 -0.000 0.000 0.217 240 G HA3 0.405 4.365 3.960 -0.000 0.000 0.217 240 G C 0.264 175.162 174.900 -0.003 0.000 1.159 240 G CA -0.404 44.692 45.100 -0.007 0.000 0.760 240 G HN 0.538 nan 8.290 nan 0.000 0.550 241 I N 1.270 121.827 120.570 -0.022 0.000 2.312 241 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 241 I C -0.171 175.938 176.117 -0.013 0.000 1.008 241 I CA -0.190 61.106 61.300 -0.006 0.000 1.226 241 I CB 2.003 40.003 38.000 -0.000 0.000 1.371 241 I HN -0.122 nan 8.210 nan 0.000 0.468 242 T N 3.280 117.838 114.554 0.006 0.000 2.853 242 T HA 0.544 4.894 4.350 -0.000 0.000 0.311 242 T C 0.479 175.190 174.700 0.019 0.000 1.307 242 T CA 0.290 62.395 62.100 0.008 0.000 1.019 242 T CB 1.562 70.433 68.868 0.006 0.000 1.264 242 T HN 0.922 nan 8.240 nan 0.000 0.497 243 G N 2.163 110.976 108.800 0.022 0.000 2.155 243 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.257 243 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.257 243 G C -0.091 174.827 174.900 0.030 0.000 0.983 243 G CA 0.470 45.586 45.100 0.027 0.000 0.676 243 G HN 0.695 nan 8.290 nan 0.000 0.528 244 E N -0.523 119.695 120.200 0.030 0.000 2.283 244 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 244 E C 0.089 176.704 176.600 0.025 0.000 1.031 244 E CA -0.657 55.766 56.400 0.039 0.000 0.868 244 E CB 2.007 31.738 29.700 0.051 0.000 1.094 244 E HN 0.153 nan 8.360 nan 0.000 0.401 245 V N 2.654 122.585 119.914 0.027 0.000 2.334 245 V HA 0.203 4.323 4.120 -0.000 0.000 0.281 245 V C -0.142 175.940 176.094 -0.019 0.000 1.016 245 V CA -0.744 61.534 62.300 -0.036 0.000 0.832 245 V CB 1.428 33.214 31.823 -0.062 0.000 0.999 245 V HN 0.329 nan 8.190 nan 0.000 0.439 246 V N 5.600 125.486 119.914 -0.046 0.000 2.394 246 V HA 0.410 4.530 4.120 -0.000 0.000 0.282 246 V C -0.632 175.421 176.094 -0.068 0.000 1.031 246 V CA -0.806 61.513 62.300 0.031 0.000 0.881 246 V CB 1.233 33.099 31.823 0.071 0.000 0.982 246 V HN 0.686 nan 8.190 nan 0.000 0.451 247 Y N 3.393 123.660 120.300 -0.055 0.000 2.336 247 Y HA 0.447 4.996 4.550 -0.000 0.000 0.335 247 Y C 0.382 176.267 175.900 -0.024 0.000 1.046 247 Y CA -0.575 57.463 58.100 -0.103 0.000 1.198 247 Y CB 1.399 39.695 38.460 -0.273 0.000 1.182 247 Y HN 0.429 nan 8.280 nan 0.000 0.502 248 V N 2.868 122.835 119.914 0.089 0.000 2.257 248 V HA 0.283 4.403 4.120 -0.000 0.000 0.269 248 V C -0.482 175.676 176.094 0.107 0.000 1.040 248 V CA -0.663 61.690 62.300 0.088 0.000 0.813 248 V CB 0.646 32.502 31.823 0.055 0.000 1.065 248 V HN 0.871 nan 8.190 nan 0.000 0.457 249 D N 3.319 123.802 120.400 0.137 0.000 2.672 249 D HA 0.265 4.905 4.640 -0.000 0.000 0.287 249 D C 0.825 177.209 176.300 0.140 0.000 1.559 249 D CA 0.150 54.237 54.000 0.146 0.000 0.796 249 D CB 0.483 41.396 40.800 0.188 0.000 1.181 249 D HN 0.922 nan 8.370 nan 0.000 0.458 250 A N 0.011 122.894 122.820 0.106 0.000 2.847 250 A HA 0.071 4.391 4.320 -0.000 0.000 0.263 250 A C 1.832 179.466 177.584 0.083 0.000 1.391 250 A CA 1.589 53.676 52.037 0.084 0.000 0.866 250 A CB -2.109 16.939 19.000 0.079 0.000 1.057 250 A HN 1.661 nan 8.150 nan 0.000 0.673 251 G N -3.364 105.492 108.800 0.093 0.000 2.176 251 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.253 251 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.253 251 G C 0.807 175.698 174.900 -0.014 0.000 0.979 251 G CA 1.427 46.545 45.100 0.029 0.000 0.641 251 G HN 1.968 nan 8.290 nan 0.000 0.530 252 Y N 2.008 122.274 120.300 -0.057 0.000 2.102 252 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 252 Y C 2.692 178.437 175.900 -0.259 0.000 1.178 252 Y CA 2.769 60.801 58.100 -0.114 0.000 1.146 252 Y CB -0.236 38.182 38.460 -0.070 0.000 0.968 252 Y HN 0.679 nan 8.280 nan 0.000 0.504 253 H N 0.660 119.398 119.070 -0.553 0.000 2.546 253 H HA -0.086 4.470 4.556 -0.000 0.000 0.277 253 H C 1.896 176.836 175.328 -0.646 0.000 1.004 253 H CA 1.413 56.861 56.048 -0.999 0.000 1.231 253 H CB -1.029 28.025 29.762 -1.179 0.000 1.382 253 H HN 0.675 nan 8.280 nan 0.000 0.580 254 I N -1.805 118.205 120.570 -0.933 0.000 3.111 254 I HA 0.063 4.233 4.170 -0.000 0.000 0.272 254 I C 0.179 176.040 176.117 -0.426 0.000 1.268 254 I CA -0.047 60.838 61.300 -0.692 0.000 1.467 254 I CB -0.132 37.563 38.000 -0.508 0.000 1.087 254 I HN -0.098 nan 8.210 nan 0.000 0.467 255 M N 2.085 121.420 119.600 -0.441 0.000 2.185 255 M HA 0.241 4.721 4.480 -0.000 0.000 0.357 255 M C 1.270 177.420 176.300 -0.251 0.000 1.260 255 M CA -0.120 54.987 55.300 -0.321 0.000 1.124 255 M CB 0.651 33.040 32.600 -0.352 0.000 1.600 255 M HN 0.187 nan 8.290 nan 0.000 0.467 256 G N 2.995 111.699 108.800 -0.160 0.000 3.042 256 G HA2 0.272 4.232 3.960 -0.000 0.000 0.212 256 G HA3 0.272 4.232 3.960 -0.000 0.000 0.212 256 G C 0.488 175.344 174.900 -0.072 0.000 1.166 256 G CA 0.137 45.176 45.100 -0.101 0.000 0.767 256 G HN 0.556 nan 8.290 nan 0.000 0.546 257 M N 0.000 119.551 119.600 -0.082 0.000 2.572 257 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 257 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 257 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 257 M HN 0.000 nan 8.290 nan 0.000 0.411