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 1iru_1_B DATA FIRST_RESID 1 DATA SEQUENCE AERGYSFSLT TFSPSGKLVQ IEYALAAVAG GAPSVGIKAA NGVVLATEKK DATA SEQUENCE QKSILYDERS VHKVEPITKH IGLVYSGMGP DYRVLVHRAR KLAQQYYLVY DATA SEQUENCE QEPIPTAQLV QRVASVMQEY TQSGGVRPFG VSLLICGWNE GRPYLFQSDP DATA SEQUENCE SGAYFAWKAT AMGKNYVNGK TFLEKRYNED LELEDAIHTA ILTLKESFEG DATA SEQUENCE QMTEDNIEVG ICNEAGFRRL TPTEVKDYLA AIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 E N 1.304 121.485 120.200 -0.031 0.000 2.191 2 E HA 0.810 5.160 4.350 -0.000 0.000 0.274 2 E C 0.612 177.186 176.600 -0.044 0.000 0.948 2 E CA -0.383 55.989 56.400 -0.046 0.000 0.802 2 E CB 1.566 31.228 29.700 -0.064 0.000 1.137 2 E HN 0.840 nan 8.360 nan 0.000 0.397 3 R N 2.624 123.094 120.500 -0.049 0.000 1.864 3 R HA 0.661 5.001 4.340 -0.000 0.000 0.174 3 R C 0.946 177.210 176.300 -0.060 0.000 1.773 3 R CA 0.681 56.763 56.100 -0.031 0.000 1.381 3 R CB -0.906 29.402 30.300 0.012 0.000 1.066 3 R HN 1.157 nan 8.270 nan 0.000 0.482 4 G N -1.893 106.862 108.800 -0.076 0.000 2.306 4 G HA2 0.216 4.176 3.960 -0.000 0.000 0.340 4 G HA3 0.216 4.176 3.960 -0.000 0.000 0.340 4 G C -1.153 173.740 174.900 -0.011 0.000 1.630 4 G CA -0.596 44.429 45.100 -0.125 0.000 0.937 4 G HN 0.489 nan 8.290 nan 0.000 0.693 5 Y N 1.628 121.772 120.300 -0.260 0.000 2.383 5 Y HA 0.368 4.918 4.550 -0.000 0.000 0.344 5 Y C 1.432 176.998 175.900 -0.556 0.000 0.986 5 Y CA -0.545 57.234 58.100 -0.534 0.000 1.175 5 Y CB 1.747 39.723 38.460 -0.808 0.000 1.152 5 Y HN 0.488 nan 8.280 nan 0.000 0.511 6 S N 3.416 118.960 115.700 -0.259 0.000 2.575 6 S HA 0.049 4.519 4.470 -0.000 0.000 0.215 6 S C -0.159 174.383 174.600 -0.098 0.000 0.966 6 S CA -0.196 57.921 58.200 -0.139 0.000 0.911 6 S CB -0.266 62.928 63.200 -0.011 0.000 0.780 6 S HN 0.516 nan 8.310 nan 0.000 0.514 7 F N 2.222 122.176 119.950 0.006 0.000 2.379 7 F HA 0.703 5.230 4.527 -0.000 0.000 0.332 7 F C 0.431 176.221 175.800 -0.018 0.000 1.096 7 F CA -1.764 56.224 58.000 -0.020 0.000 1.105 7 F CB 0.200 39.169 39.000 -0.050 0.000 1.189 7 F HN -0.098 nan 8.300 nan 0.000 0.515 8 S N 2.494 118.287 115.700 0.154 0.000 2.564 8 S HA 0.327 4.797 4.470 -0.000 0.000 0.278 8 S C 0.344 175.021 174.600 0.129 0.000 1.333 8 S CA -0.794 57.444 58.200 0.064 0.000 1.048 8 S CB 0.946 64.161 63.200 0.025 0.000 0.900 8 S HN 0.808 nan 8.310 nan 0.000 0.505 9 L N 1.347 122.607 121.223 0.061 0.000 2.592 9 L HA 0.187 4.526 4.340 -0.000 0.000 0.227 9 L C 0.418 177.301 176.870 0.022 0.000 1.127 9 L CA 0.156 55.045 54.840 0.082 0.000 0.884 9 L CB -0.179 41.919 42.059 0.066 0.000 1.065 9 L HN 0.682 nan 8.230 nan 0.000 0.457 10 T N 0.522 115.063 114.554 -0.022 0.000 2.812 10 T HA 0.533 4.883 4.350 -0.000 0.000 0.282 10 T C -0.116 174.504 174.700 -0.132 0.000 0.990 10 T CA -0.384 61.664 62.100 -0.087 0.000 0.960 10 T CB 1.828 70.630 68.868 -0.109 0.000 0.948 10 T HN 0.147 nan 8.240 nan 0.000 0.438 11 T N 0.330 114.789 114.554 -0.160 0.000 2.956 11 T HA 0.632 4.982 4.350 -0.000 0.000 0.312 11 T C -0.532 174.073 174.700 -0.157 0.000 1.151 11 T CA -0.884 61.121 62.100 -0.159 0.000 1.024 11 T CB 0.495 69.350 68.868 -0.022 0.000 1.140 11 T HN 0.293 nan 8.240 nan 0.000 0.473 12 F N 2.762 122.710 119.950 -0.004 0.000 2.607 12 F HA 0.361 4.888 4.527 -0.000 0.000 0.374 12 F C 1.767 177.560 175.800 -0.011 0.000 1.104 12 F CA 0.077 58.072 58.000 -0.008 0.000 1.296 12 F CB 0.446 39.446 39.000 0.000 0.000 1.085 12 F HN 0.858 nan 8.300 nan 0.000 0.584 13 S N 2.830 118.627 115.700 0.163 0.000 2.713 13 S HA 0.441 4.911 4.470 -0.000 0.000 0.277 13 S C -1.939 172.720 174.600 0.097 0.000 1.168 13 S CA -1.212 57.042 58.200 0.090 0.000 0.994 13 S CB 1.420 64.647 63.200 0.045 0.000 1.054 13 S HN 0.354 nan 8.310 nan 0.000 0.555 14 P HA 0.066 nan 4.420 nan 0.000 0.221 14 P C 1.072 178.397 177.300 0.042 0.000 1.150 14 P CA 0.866 63.992 63.100 0.044 0.000 0.800 14 P CB -0.144 31.574 31.700 0.030 0.000 0.787 15 S N -1.272 114.458 115.700 0.049 0.000 2.547 15 S HA 0.109 4.579 4.470 -0.000 0.000 0.235 15 S C 1.752 176.389 174.600 0.061 0.000 0.980 15 S CA 1.035 59.264 58.200 0.047 0.000 0.941 15 S CB -1.064 62.165 63.200 0.048 0.000 0.763 15 S HN 0.363 nan 8.310 nan 0.000 0.532 16 G N 0.456 109.308 108.800 0.087 0.000 2.179 16 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 16 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 16 G C 0.116 175.148 174.900 0.220 0.000 0.977 16 G CA 0.432 45.606 45.100 0.123 0.000 0.641 16 G HN 0.912 nan 8.290 nan 0.000 0.533 17 K N 0.194 120.684 120.400 0.151 0.000 2.118 17 K HA 0.845 5.165 4.320 -0.000 0.000 0.264 17 K C 0.410 177.041 176.600 0.052 0.000 1.000 17 K CA -0.185 56.164 56.287 0.103 0.000 0.929 17 K CB 0.646 33.170 32.500 0.041 0.000 1.021 17 K HN 0.629 nan 8.250 nan 0.000 0.463 18 L N 3.797 125.000 121.223 -0.034 0.000 2.475 18 L HA 0.123 4.463 4.340 -0.000 0.000 0.253 18 L C 1.454 178.212 176.870 -0.187 0.000 1.137 18 L CA -0.639 54.097 54.840 -0.174 0.000 1.058 18 L CB 0.186 42.105 42.059 -0.234 0.000 1.382 18 L HN 0.706 nan 8.230 nan 0.000 0.416 19 V N 0.722 120.495 119.914 -0.235 0.000 2.243 19 V HA -0.415 3.705 4.120 -0.000 0.000 0.258 19 V C 2.376 178.114 176.094 -0.593 0.000 1.073 19 V CA 1.954 63.974 62.300 -0.466 0.000 1.069 19 V CB -0.526 31.040 31.823 -0.429 0.000 0.681 19 V HN 0.776 nan 8.190 nan 0.000 0.457 20 Q N -0.984 118.615 119.800 -0.336 0.000 2.197 20 Q HA -0.146 4.194 4.340 -0.000 0.000 0.207 20 Q C 2.166 178.128 176.000 -0.063 0.000 0.984 20 Q CA 1.913 57.621 55.803 -0.159 0.000 0.869 20 Q CB -0.451 28.252 28.738 -0.058 0.000 0.906 20 Q HN 0.721 nan 8.270 nan 0.000 0.426 21 I N 0.772 121.294 120.570 -0.079 0.000 2.286 21 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 21 I C 2.184 178.323 176.117 0.036 0.000 1.104 21 I CA 0.897 62.196 61.300 -0.001 0.000 1.397 21 I CB -0.195 37.801 38.000 -0.006 0.000 1.072 21 I HN 0.197 nan 8.210 nan 0.000 0.417 22 E N 0.575 120.768 120.200 -0.012 0.000 2.031 22 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 22 E C 2.224 178.954 176.600 0.216 0.000 0.994 22 E CA 1.547 57.991 56.400 0.073 0.000 0.800 22 E CB -0.558 29.157 29.700 0.025 0.000 0.752 22 E HN 0.618 nan 8.360 nan 0.000 0.447 23 Y N 0.965 121.292 120.300 0.045 0.000 2.256 23 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 23 Y C 2.681 178.609 175.900 0.046 0.000 1.155 23 Y CA 0.101 58.227 58.100 0.042 0.000 1.203 23 Y CB -0.212 38.270 38.460 0.036 0.000 0.980 23 Y HN 0.094 nan 8.280 nan 0.000 0.530 24 A N 0.618 123.563 122.820 0.208 0.000 1.877 24 A HA -0.168 4.151 4.320 -0.000 0.000 0.216 24 A C 2.160 179.819 177.584 0.125 0.000 1.186 24 A CA 1.270 53.394 52.037 0.145 0.000 0.620 24 A CB -1.058 18.015 19.000 0.122 0.000 0.822 24 A HN 0.449 nan 8.150 nan 0.000 0.443 25 L N -0.611 120.683 121.223 0.119 0.000 2.127 25 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 25 L C 3.023 179.942 176.870 0.080 0.000 1.089 25 L CA 1.007 55.899 54.840 0.087 0.000 0.757 25 L CB -0.465 41.647 42.059 0.089 0.000 0.899 25 L HN 0.455 nan 8.230 nan 0.000 0.434 26 A N -0.162 122.727 122.820 0.114 0.000 1.972 26 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 26 A C 2.506 180.130 177.584 0.068 0.000 1.169 26 A CA 1.585 53.678 52.037 0.094 0.000 0.635 26 A CB -0.577 18.479 19.000 0.094 0.000 0.810 26 A HN 0.402 nan 8.150 nan 0.000 0.446 27 A N -0.566 122.299 122.820 0.075 0.000 2.015 27 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 27 A C 2.161 179.780 177.584 0.058 0.000 1.163 27 A CA 1.559 53.635 52.037 0.065 0.000 0.646 27 A CB -0.636 18.412 19.000 0.079 0.000 0.806 27 A HN 0.342 nan 8.150 nan 0.000 0.448 28 V N -0.138 119.807 119.914 0.051 0.000 2.255 28 V HA -0.180 3.940 4.120 -0.000 0.000 0.243 28 V C 2.982 179.068 176.094 -0.013 0.000 1.038 28 V CA 1.734 64.045 62.300 0.018 0.000 1.008 28 V CB -1.420 30.399 31.823 -0.007 0.000 0.645 28 V HN 0.544 nan 8.190 nan 0.000 0.449 29 A N 0.536 123.350 122.820 -0.010 0.000 2.139 29 A HA -0.106 4.214 4.320 -0.000 0.000 0.221 29 A C 2.070 179.695 177.584 0.068 0.000 1.159 29 A CA 1.816 53.879 52.037 0.044 0.000 0.662 29 A CB -0.871 18.206 19.000 0.129 0.000 0.796 29 A HN 0.626 nan 8.150 nan 0.000 0.463 30 G N -1.237 107.589 108.800 0.042 0.000 3.233 30 G HA2 0.431 4.391 3.960 -0.000 0.000 0.234 30 G HA3 0.431 4.391 3.960 -0.000 0.000 0.234 30 G C 0.593 175.504 174.900 0.017 0.000 1.137 30 G CA 0.535 45.655 45.100 0.033 0.000 0.763 30 G HN 0.718 nan 8.290 nan 0.000 0.549 31 G N -0.407 108.396 108.800 0.004 0.000 2.462 31 G HA2 0.570 4.530 3.960 -0.000 0.000 0.319 31 G HA3 0.570 4.530 3.960 -0.000 0.000 0.319 31 G C 0.288 175.150 174.900 -0.064 0.000 1.171 31 G CA -0.007 45.080 45.100 -0.022 0.000 0.920 31 G HN 0.492 nan 8.290 nan 0.000 0.499 32 A N 1.934 124.695 122.820 -0.099 0.000 2.584 32 A HA 0.380 4.700 4.320 -0.000 0.000 0.239 32 A C -1.475 176.019 177.584 -0.150 0.000 1.043 32 A CA -0.378 51.586 52.037 -0.122 0.000 0.756 32 A CB -0.286 18.622 19.000 -0.154 0.000 0.963 32 A HN 0.529 nan 8.150 nan 0.000 0.511 33 P HA 0.217 nan 4.420 nan 0.000 0.272 33 P C -0.494 176.728 177.300 -0.131 0.000 1.223 33 P CA -0.033 63.009 63.100 -0.097 0.000 0.784 33 P CB 0.986 32.648 31.700 -0.063 0.000 0.923 34 S N -0.156 115.469 115.700 -0.124 0.000 2.540 34 S HA 0.705 5.175 4.470 -0.000 0.000 0.275 34 S C -0.156 174.384 174.600 -0.100 0.000 1.123 34 S CA -0.545 57.578 58.200 -0.128 0.000 0.907 34 S CB 1.567 64.666 63.200 -0.168 0.000 1.081 34 S HN 0.552 nan 8.310 nan 0.000 0.476 35 V N 0.686 120.554 119.914 -0.076 0.000 2.735 35 V HA 0.989 5.109 4.120 -0.000 0.000 0.310 35 V C 0.060 176.131 176.094 -0.039 0.000 1.061 35 V CA -0.719 61.546 62.300 -0.059 0.000 0.913 35 V CB 1.917 33.724 31.823 -0.027 0.000 1.005 35 V HN 0.992 nan 8.190 nan 0.000 0.428 36 G N 3.201 111.976 108.800 -0.042 0.000 2.687 36 G HA2 0.738 4.698 3.960 -0.000 0.000 0.301 36 G HA3 0.738 4.698 3.960 -0.000 0.000 0.301 36 G C -1.306 173.606 174.900 0.021 0.000 1.416 36 G CA -0.483 44.615 45.100 -0.002 0.000 1.005 36 G HN 0.822 nan 8.290 nan 0.000 0.509 37 I N 1.292 121.888 120.570 0.043 0.000 2.499 37 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 37 I C -0.157 175.993 176.117 0.055 0.000 1.048 37 I CA -0.831 60.501 61.300 0.052 0.000 1.062 37 I CB 2.696 40.726 38.000 0.050 0.000 1.238 37 I HN 0.364 nan 8.210 nan 0.000 0.426 38 K N 5.736 126.167 120.400 0.052 0.000 2.231 38 K HA 0.488 4.808 4.320 -0.000 0.000 0.275 38 K C 0.488 177.101 176.600 0.022 0.000 1.105 38 K CA -0.313 55.995 56.287 0.034 0.000 0.931 38 K CB 1.014 33.520 32.500 0.010 0.000 1.296 38 K HN 0.814 nan 8.250 nan 0.000 0.446 39 A N 3.929 126.766 122.820 0.027 0.000 2.281 39 A HA 0.199 4.519 4.320 -0.000 0.000 0.231 39 A C 1.258 178.849 177.584 0.011 0.000 1.317 39 A CA 0.634 52.685 52.037 0.024 0.000 0.959 39 A CB -0.820 18.200 19.000 0.035 0.000 0.900 39 A HN 1.084 nan 8.150 nan 0.000 0.497 40 A N -0.384 122.433 122.820 -0.005 0.000 2.985 40 A HA -0.260 4.060 4.320 -0.000 0.000 0.276 40 A C 1.022 178.602 177.584 -0.007 0.000 1.270 40 A CA 1.695 53.721 52.037 -0.019 0.000 0.982 40 A CB -1.662 17.328 19.000 -0.017 0.000 0.977 40 A HN 0.825 nan 8.150 nan 0.000 0.682 41 N N -1.647 117.058 118.700 0.008 0.000 2.330 41 N HA 0.395 5.135 4.740 -0.000 0.000 0.249 41 N C 0.105 175.633 175.510 0.031 0.000 1.413 41 N CA 1.538 54.599 53.050 0.018 0.000 0.817 41 N CB 0.274 38.772 38.487 0.019 0.000 1.362 41 N HN 1.734 nan 8.380 nan 0.000 0.499 42 G N -0.176 108.645 108.800 0.036 0.000 2.359 42 G HA2 0.172 4.131 3.960 -0.000 0.000 0.303 42 G HA3 0.172 4.131 3.960 -0.000 0.000 0.303 42 G C -2.053 172.882 174.900 0.059 0.000 1.293 42 G CA -0.426 44.706 45.100 0.054 0.000 0.964 42 G HN 0.091 nan 8.290 nan 0.000 0.531 43 V N -1.050 118.910 119.914 0.076 0.000 3.087 43 V HA 0.798 4.918 4.120 -0.000 0.000 0.306 43 V C -0.383 175.755 176.094 0.073 0.000 1.187 43 V CA -0.797 61.552 62.300 0.082 0.000 0.999 43 V CB 1.953 33.846 31.823 0.117 0.000 1.049 43 V HN 1.101 nan 8.190 nan 0.000 0.431 44 V N 4.054 124.003 119.914 0.059 0.000 2.735 44 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 44 V C -0.770 175.351 176.094 0.045 0.000 1.061 44 V CA -0.503 61.816 62.300 0.032 0.000 0.913 44 V CB 2.008 33.832 31.823 0.002 0.000 1.005 44 V HN 0.662 nan 8.190 nan 0.000 0.428 45 L N 3.584 124.834 121.223 0.046 0.000 2.386 45 L HA 0.979 5.319 4.340 -0.000 0.000 0.271 45 L C -0.249 176.626 176.870 0.008 0.000 0.993 45 L CA -0.546 54.323 54.840 0.048 0.000 0.819 45 L CB 2.097 44.226 42.059 0.117 0.000 1.294 45 L HN 0.791 nan 8.230 nan 0.000 0.414 46 A N 1.509 124.321 122.820 -0.013 0.000 2.566 46 A HA 0.811 5.131 4.320 -0.000 0.000 0.297 46 A C -0.951 176.599 177.584 -0.056 0.000 1.059 46 A CA -0.417 51.600 52.037 -0.033 0.000 0.691 46 A CB 2.315 21.294 19.000 -0.035 0.000 1.282 46 A HN 0.540 nan 8.150 nan 0.000 0.401 47 T N -0.227 114.287 114.554 -0.067 0.000 2.816 47 T HA 0.495 4.845 4.350 -0.000 0.000 0.299 47 T C -1.339 173.308 174.700 -0.087 0.000 1.230 47 T CA -0.324 61.712 62.100 -0.106 0.000 1.007 47 T CB 1.627 70.390 68.868 -0.176 0.000 1.289 47 T HN 0.777 nan 8.240 nan 0.000 0.508 48 E N 1.981 122.120 120.200 -0.103 0.000 1.996 48 E HA 0.249 4.598 4.350 -0.000 0.000 0.280 48 E C -0.249 176.309 176.600 -0.071 0.000 1.092 48 E CA -0.214 56.140 56.400 -0.077 0.000 0.862 48 E CB 0.316 29.969 29.700 -0.078 0.000 1.066 48 E HN 0.398 nan 8.360 nan 0.000 0.396 49 K N 5.346 125.723 120.400 -0.038 0.000 2.778 49 K HA 0.091 4.411 4.320 -0.000 0.000 0.238 49 K C 0.449 177.046 176.600 -0.005 0.000 1.233 49 K CA -0.187 56.094 56.287 -0.010 0.000 1.195 49 K CB 0.143 32.656 32.500 0.022 0.000 1.743 49 K HN 0.278 nan 8.250 nan 0.000 0.418 50 K N 1.308 121.693 120.400 -0.025 0.000 2.630 50 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 50 K C 1.569 178.133 176.600 -0.060 0.000 1.024 50 K CA 0.374 56.638 56.287 -0.038 0.000 1.157 50 K CB 0.183 32.654 32.500 -0.049 0.000 0.899 50 K HN 0.536 nan 8.250 nan 0.000 0.501 51 Q N 0.717 120.499 119.800 -0.029 0.000 1.856 51 Q HA -0.143 4.197 4.340 -0.000 0.000 0.228 51 Q C 1.504 177.386 176.000 -0.197 0.000 0.987 51 Q CA 2.265 58.019 55.803 -0.081 0.000 0.873 51 Q CB -1.513 27.328 28.738 0.171 0.000 0.928 51 Q HN 0.478 nan 8.270 nan 0.000 0.425 52 K N 0.133 120.509 120.400 -0.040 0.000 3.829 52 K HA -0.022 4.298 4.320 -0.000 0.000 0.272 52 K C 0.923 177.449 176.600 -0.124 0.000 0.783 52 K CA 1.601 57.877 56.287 -0.020 0.000 0.588 52 K CB -2.828 29.673 32.500 0.001 0.000 1.798 52 K HN 1.853 nan 8.250 nan 0.000 0.435 53 S N -0.528 114.964 115.700 -0.347 0.000 3.305 53 S HA 0.560 5.030 4.470 -0.000 0.000 0.248 53 S C 2.161 176.706 174.600 -0.093 0.000 1.288 53 S CA 0.992 58.991 58.200 -0.334 0.000 1.249 53 S CB -1.517 61.273 63.200 -0.682 0.000 1.116 53 S HN 2.333 nan 8.310 nan 0.000 0.465 54 I N -1.997 118.554 120.570 -0.031 0.000 3.765 54 I HA -0.310 3.860 4.170 -0.000 0.000 0.162 54 I C 1.593 177.746 176.117 0.060 0.000 0.353 54 I CA 2.439 63.748 61.300 0.014 0.000 1.248 54 I CB -2.013 35.988 38.000 0.001 0.000 1.086 54 I HN 0.566 nan 8.210 nan 0.000 0.235 55 L N -2.178 119.117 121.223 0.121 0.000 2.609 55 L HA 0.311 4.651 4.340 -0.000 0.000 0.230 55 L C 1.173 178.182 176.870 0.232 0.000 1.064 55 L CA -0.143 54.793 54.840 0.161 0.000 0.873 55 L CB -0.010 42.151 42.059 0.170 0.000 1.139 55 L HN 0.555 nan 8.230 nan 0.000 0.490 56 Y N 1.855 122.155 120.300 -0.000 0.000 2.620 56 Y HA -0.049 4.501 4.550 -0.000 0.000 0.330 56 Y C 0.725 176.623 175.900 -0.003 0.000 1.186 56 Y CA -0.557 57.542 58.100 -0.002 0.000 1.467 56 Y CB -0.067 38.392 38.460 -0.000 0.000 1.262 56 Y HN -0.052 nan 8.280 nan 0.000 0.550 57 D N 3.883 124.335 120.400 0.086 0.000 2.500 57 D HA 0.067 4.707 4.640 -0.000 0.000 0.219 57 D C 0.397 176.722 176.300 0.042 0.000 1.137 57 D CA -0.060 53.969 54.000 0.048 0.000 0.946 57 D CB 0.414 41.217 40.800 0.005 0.000 1.022 57 D HN 0.618 nan 8.370 nan 0.000 0.518 58 E N 1.903 122.146 120.200 0.071 0.000 2.236 58 E HA -0.323 4.027 4.350 -0.000 0.000 0.205 58 E C 2.317 178.929 176.600 0.021 0.000 1.028 58 E CA 2.204 58.641 56.400 0.062 0.000 0.827 58 E CB -0.372 29.369 29.700 0.068 0.000 0.735 58 E HN 0.562 nan 8.360 nan 0.000 0.470 59 R N 0.997 121.507 120.500 0.016 0.000 2.082 59 R HA -0.152 4.188 4.340 -0.000 0.000 0.228 59 R C 2.435 178.638 176.300 -0.162 0.000 1.140 59 R CA 2.129 58.230 56.100 0.001 0.000 0.920 59 R CB -2.063 28.258 30.300 0.035 0.000 0.828 59 R HN 0.456 nan 8.270 nan 0.000 0.430 60 S N -1.003 114.630 115.700 -0.113 0.000 2.462 60 S HA -0.103 4.367 4.470 -0.000 0.000 0.255 60 S C 0.736 175.195 174.600 -0.236 0.000 1.058 60 S CA 1.487 59.603 58.200 -0.139 0.000 1.019 60 S CB -0.757 62.390 63.200 -0.088 0.000 0.801 60 S HN 0.592 nan 8.310 nan 0.000 0.491 61 V N 1.417 121.131 119.914 -0.334 0.000 2.971 61 V HA 0.513 4.633 4.120 -0.000 0.000 0.309 61 V C -0.844 174.999 176.094 -0.418 0.000 1.130 61 V CA -0.991 61.123 62.300 -0.310 0.000 0.964 61 V CB 2.093 33.861 31.823 -0.092 0.000 1.029 61 V HN 0.454 nan 8.190 nan 0.000 0.427 62 H N 2.151 121.288 119.070 0.111 0.000 2.797 62 H HA 0.557 5.113 4.556 -0.000 0.000 0.372 62 H C -0.305 175.151 175.328 0.214 0.000 1.168 62 H CA -0.813 55.316 56.048 0.135 0.000 1.163 62 H CB 2.635 32.470 29.762 0.122 0.000 1.778 62 H HN 0.551 nan 8.280 nan 0.000 0.551 63 K N 0.355 120.965 120.400 0.349 0.000 2.399 63 K HA 0.214 4.534 4.320 -0.000 0.000 0.196 63 K C -0.023 176.779 176.600 0.336 0.000 1.103 63 K CA 0.223 56.727 56.287 0.361 0.000 0.986 63 K CB 1.185 33.782 32.500 0.162 0.000 0.952 63 K HN 0.075 nan 8.250 nan 0.000 0.541 64 V N 3.509 123.588 119.914 0.275 0.000 2.304 64 V HA 0.181 4.301 4.120 -0.000 0.000 0.269 64 V C -0.344 175.923 176.094 0.287 0.000 1.036 64 V CA -0.425 62.032 62.300 0.262 0.000 0.840 64 V CB 0.844 32.781 31.823 0.191 0.000 1.036 64 V HN 0.093 nan 8.190 nan 0.000 0.466 65 E N 6.594 126.962 120.200 0.281 0.000 2.195 65 E HA 0.472 4.822 4.350 -0.000 0.000 0.271 65 E C -2.665 173.932 176.600 -0.006 0.000 0.923 65 E CA -2.222 54.273 56.400 0.158 0.000 0.790 65 E CB 2.632 32.387 29.700 0.092 0.000 1.155 65 E HN 0.334 nan 8.360 nan 0.000 0.402 66 P HA 0.263 nan 4.420 nan 0.000 0.292 66 P C 0.347 177.527 177.300 -0.200 0.000 1.287 66 P CA -0.389 62.619 63.100 -0.153 0.000 0.800 66 P CB 1.286 33.046 31.700 0.099 0.000 0.945 67 I N 1.726 122.105 120.570 -0.318 0.000 2.499 67 I HA 0.035 4.205 4.170 -0.000 0.000 0.243 67 I C 1.680 177.669 176.117 -0.213 0.000 1.085 67 I CA 1.441 62.587 61.300 -0.258 0.000 1.422 67 I CB -1.123 36.697 38.000 -0.300 0.000 1.165 67 I HN 0.403 nan 8.210 nan 0.000 0.440 68 T N -1.935 112.468 114.554 -0.251 0.000 2.724 68 T HA 0.342 4.691 4.350 -0.000 0.000 0.274 68 T C 0.838 175.489 174.700 -0.083 0.000 0.984 68 T CA -0.569 61.431 62.100 -0.166 0.000 1.024 68 T CB 1.879 70.628 68.868 -0.199 0.000 1.320 68 T HN -0.011 nan 8.240 nan 0.000 0.555 69 K N 0.192 120.609 120.400 0.028 0.000 2.211 69 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 69 K C 1.571 178.278 176.600 0.177 0.000 1.050 69 K CA 1.414 57.757 56.287 0.092 0.000 0.945 69 K CB -0.264 32.280 32.500 0.073 0.000 0.732 69 K HN 0.705 nan 8.250 nan 0.000 0.451 70 H N -1.311 117.767 119.070 0.013 0.000 2.923 70 H HA 0.271 4.826 4.556 -0.000 0.000 0.268 70 H C 0.124 175.466 175.328 0.023 0.000 1.148 70 H CA -0.390 55.695 56.048 0.061 0.000 1.146 70 H CB 0.394 30.179 29.762 0.038 0.000 1.607 70 H HN -0.102 nan 8.280 nan 0.000 0.566 71 I N 1.151 121.414 120.570 -0.511 0.000 2.797 71 I HA 0.658 4.827 4.170 -0.000 0.000 0.307 71 I C 0.583 176.163 176.117 -0.896 0.000 1.033 71 I CA -0.462 60.500 61.300 -0.564 0.000 1.071 71 I CB 1.811 39.468 38.000 -0.573 0.000 1.255 71 I HN 0.323 nan 8.210 nan 0.000 0.445 72 G N 3.498 111.724 108.800 -0.955 0.000 2.692 72 G HA2 0.738 4.698 3.960 -0.000 0.000 0.291 72 G HA3 0.738 4.698 3.960 -0.000 0.000 0.291 72 G C -1.787 172.831 174.900 -0.470 0.000 1.423 72 G CA -0.453 43.773 45.100 -1.457 0.000 0.843 72 G HN 0.414 nan 8.290 nan 0.000 0.486 73 L N -0.388 120.708 121.223 -0.213 0.000 2.409 73 L HA 0.853 5.192 4.340 -0.000 0.000 0.255 73 L C -0.428 176.573 176.870 0.219 0.000 1.027 73 L CA -1.260 53.619 54.840 0.066 0.000 0.834 73 L CB 2.539 44.678 42.059 0.133 0.000 1.426 73 L HN 0.696 nan 8.230 nan 0.000 0.411 74 V N -1.299 118.731 119.914 0.194 0.000 3.204 74 V HA 0.633 4.753 4.120 -0.000 0.000 0.298 74 V C -1.599 174.482 176.094 -0.022 0.000 1.328 74 V CA -0.829 61.511 62.300 0.065 0.000 1.035 74 V CB 1.647 33.471 31.823 0.002 0.000 1.095 74 V HN 0.825 nan 8.190 nan 0.000 0.442 75 Y N -0.639 119.399 120.300 -0.438 0.000 2.715 75 Y HA 0.936 5.486 4.550 -0.000 0.000 0.331 75 Y C -0.575 175.170 175.900 -0.258 0.000 1.197 75 Y CA -0.965 56.904 58.100 -0.385 0.000 1.079 75 Y CB 1.833 39.879 38.460 -0.690 0.000 1.298 75 Y HN 0.652 nan 8.280 nan 0.000 0.477 76 S N 0.589 116.183 115.700 -0.176 0.000 2.750 76 S HA 0.720 5.190 4.470 -0.000 0.000 0.276 76 S C -0.241 174.391 174.600 0.052 0.000 1.165 76 S CA -0.142 57.925 58.200 -0.222 0.000 1.047 76 S CB 0.831 63.933 63.200 -0.163 0.000 1.056 76 S HN 1.527 nan 8.310 nan 0.000 0.481 77 G N 2.956 111.828 108.800 0.121 0.000 2.295 77 G HA2 0.059 4.019 3.960 -0.000 0.000 0.155 77 G HA3 0.059 4.019 3.960 -0.000 0.000 0.155 77 G C -1.355 173.711 174.900 0.277 0.000 1.307 77 G CA -0.978 44.237 45.100 0.191 0.000 1.140 77 G HN 0.547 nan 8.290 nan 0.000 0.470 78 M N 2.534 122.254 119.600 0.200 0.000 2.220 78 M HA 0.360 4.839 4.480 -0.000 0.000 0.343 78 M C 1.760 178.105 176.300 0.075 0.000 1.470 78 M CA 0.503 55.889 55.300 0.143 0.000 1.161 78 M CB 1.021 33.681 32.600 0.099 0.000 1.737 78 M HN 0.821 nan 8.290 nan 0.000 0.464 79 G N 4.087 112.950 108.800 0.105 0.000 2.491 79 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 79 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 79 G C -1.027 173.835 174.900 -0.062 0.000 1.180 79 G CA 0.795 45.872 45.100 -0.039 0.000 0.774 79 G HN 0.524 nan 8.290 nan 0.000 0.562 80 P HA -0.022 nan 4.420 nan 0.000 0.216 80 P C 1.023 178.327 177.300 0.006 0.000 1.150 80 P CA 1.409 64.510 63.100 0.000 0.000 0.837 80 P CB 0.022 31.730 31.700 0.013 0.000 0.786 81 D N -2.143 118.282 120.400 0.042 0.000 2.117 81 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 81 D C 1.776 178.102 176.300 0.042 0.000 0.987 81 D CA 0.983 55.062 54.000 0.133 0.000 0.829 81 D CB -1.086 39.851 40.800 0.229 0.000 0.961 81 D HN 0.131 nan 8.370 nan 0.000 0.460 82 Y N 1.777 121.928 120.300 -0.249 0.000 2.014 82 Y HA -0.302 4.248 4.550 -0.000 0.000 0.272 82 Y C 2.456 178.200 175.900 -0.261 0.000 1.164 82 Y CA 2.012 59.877 58.100 -0.391 0.000 1.114 82 Y CB -0.549 37.376 38.460 -0.891 0.000 0.961 82 Y HN -0.208 nan 8.280 nan 0.000 0.489 83 R N -0.352 119.987 120.500 -0.269 0.000 2.140 83 R HA -0.221 4.119 4.340 -0.000 0.000 0.250 83 R C 2.192 178.361 176.300 -0.219 0.000 1.150 83 R CA 2.271 58.207 56.100 -0.273 0.000 0.966 83 R CB -0.819 29.413 30.300 -0.114 0.000 0.869 83 R HN 0.387 nan 8.270 nan 0.000 0.445 84 V N 0.618 120.449 119.914 -0.138 0.000 2.261 84 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 84 V C 2.217 178.220 176.094 -0.152 0.000 1.047 84 V CA 2.010 64.261 62.300 -0.082 0.000 1.015 84 V CB -0.396 31.451 31.823 0.040 0.000 0.642 84 V HN 0.359 nan 8.190 nan 0.000 0.446 85 L N -0.465 120.577 121.223 -0.301 0.000 2.265 85 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 85 L C 2.321 178.985 176.870 -0.343 0.000 1.117 85 L CA 0.748 55.352 54.840 -0.393 0.000 0.782 85 L CB -0.542 41.214 42.059 -0.505 0.000 0.914 85 L HN 0.222 nan 8.230 nan 0.000 0.441 86 V N -0.956 118.709 119.914 -0.416 0.000 2.379 86 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 86 V C 2.485 178.449 176.094 -0.218 0.000 1.044 86 V CA 1.741 63.802 62.300 -0.398 0.000 1.036 86 V CB -0.757 30.747 31.823 -0.531 0.000 0.664 86 V HN 0.544 nan 8.190 nan 0.000 0.453 87 H N 0.558 119.491 119.070 -0.228 0.000 2.423 87 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 87 H C 2.420 177.670 175.328 -0.129 0.000 1.075 87 H CA 1.863 57.822 56.048 -0.149 0.000 1.342 87 H CB 0.257 29.951 29.762 -0.114 0.000 1.395 87 H HN 0.237 nan 8.280 nan 0.000 0.530 88 R N 0.791 121.243 120.500 -0.079 0.000 2.119 88 R HA 0.073 4.413 4.340 -0.000 0.000 0.222 88 R C 2.363 178.564 176.300 -0.165 0.000 1.088 88 R CA 1.287 57.325 56.100 -0.102 0.000 0.984 88 R CB -0.607 29.651 30.300 -0.070 0.000 0.884 88 R HN 0.315 nan 8.270 nan 0.000 0.447 89 A N 0.408 123.110 122.820 -0.197 0.000 1.872 89 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 89 A C 2.127 179.595 177.584 -0.193 0.000 1.187 89 A CA 1.243 53.161 52.037 -0.199 0.000 0.614 89 A CB -0.389 18.478 19.000 -0.222 0.000 0.826 89 A HN 0.310 nan 8.150 nan 0.000 0.442 90 R N -0.441 119.930 120.500 -0.214 0.000 2.091 90 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 90 R C 2.349 178.538 176.300 -0.185 0.000 1.136 90 R CA 1.807 57.788 56.100 -0.200 0.000 0.959 90 R CB -0.244 29.930 30.300 -0.211 0.000 0.856 90 R HN 0.567 nan 8.270 nan 0.000 0.437 91 K N 0.846 121.102 120.400 -0.239 0.000 2.025 91 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 91 K C 2.051 178.595 176.600 -0.094 0.000 1.049 91 K CA 1.105 57.277 56.287 -0.192 0.000 0.933 91 K CB -0.052 32.303 32.500 -0.242 0.000 0.714 91 K HN 0.090 nan 8.250 nan 0.000 0.438 92 L N 0.441 121.609 121.223 -0.091 0.000 2.127 92 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 92 L C 2.496 179.365 176.870 -0.002 0.000 1.089 92 L CA 1.152 55.966 54.840 -0.042 0.000 0.757 92 L CB -0.466 41.549 42.059 -0.075 0.000 0.899 92 L HN 0.301 nan 8.230 nan 0.000 0.434 93 A N -0.809 121.984 122.820 -0.045 0.000 1.933 93 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 93 A C 2.247 179.891 177.584 0.099 0.000 1.175 93 A CA 1.225 53.254 52.037 -0.012 0.000 0.628 93 A CB -0.233 18.714 19.000 -0.088 0.000 0.814 93 A HN 0.378 nan 8.150 nan 0.000 0.444 94 Q N -0.199 119.638 119.800 0.062 0.000 2.096 94 Q HA -0.126 4.214 4.340 -0.000 0.000 0.197 94 Q C 2.066 178.148 176.000 0.136 0.000 0.964 94 Q CA 1.530 57.399 55.803 0.110 0.000 0.838 94 Q CB -0.585 28.177 28.738 0.039 0.000 0.906 94 Q HN 0.836 nan 8.270 nan 0.000 0.444 95 Q N -0.549 119.303 119.800 0.087 0.000 2.297 95 Q HA -0.176 4.164 4.340 -0.000 0.000 0.208 95 Q C 1.646 177.699 176.000 0.088 0.000 0.981 95 Q CA 1.202 57.039 55.803 0.058 0.000 0.876 95 Q CB -0.191 28.568 28.738 0.035 0.000 0.921 95 Q HN 0.367 nan 8.270 nan 0.000 0.446 96 Y N -0.415 119.928 120.300 0.072 0.000 2.176 96 Y HA -0.268 4.282 4.550 -0.000 0.000 0.291 96 Y C 2.130 178.140 175.900 0.183 0.000 1.122 96 Y CA 1.341 59.535 58.100 0.157 0.000 1.128 96 Y CB -0.244 38.315 38.460 0.166 0.000 1.005 96 Y HN 0.060 nan 8.280 nan 0.000 0.509 97 Y N 0.545 120.996 120.300 0.252 0.000 2.207 97 Y HA -0.271 4.278 4.550 -0.000 0.000 0.287 97 Y C 2.071 177.979 175.900 0.013 0.000 1.156 97 Y CA 1.759 59.951 58.100 0.153 0.000 1.182 97 Y CB -0.588 37.954 38.460 0.137 0.000 0.979 97 Y HN 0.173 nan 8.280 nan 0.000 0.521 98 L N -1.550 119.639 121.223 -0.058 0.000 2.046 98 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 98 L C 2.298 178.996 176.870 -0.287 0.000 1.077 98 L CA 1.213 55.950 54.840 -0.171 0.000 0.747 98 L CB -0.708 41.308 42.059 -0.072 0.000 0.896 98 L HN 0.098 nan 8.230 nan 0.000 0.432 99 V N -1.510 118.192 119.914 -0.354 0.000 2.323 99 V HA -0.269 3.851 4.120 -0.000 0.000 0.244 99 V C 1.871 177.548 176.094 -0.696 0.000 1.041 99 V CA 1.729 63.684 62.300 -0.575 0.000 1.025 99 V CB -0.491 30.835 31.823 -0.828 0.000 0.656 99 V HN 0.345 nan 8.190 nan 0.000 0.451 100 Y N -1.130 118.940 120.300 -0.382 0.000 2.497 100 Y HA 0.115 4.665 4.550 -0.000 0.000 0.265 100 Y C 1.595 177.323 175.900 -0.287 0.000 1.111 100 Y CA -0.077 57.814 58.100 -0.347 0.000 1.288 100 Y CB 0.362 38.523 38.460 -0.499 0.000 1.082 100 Y HN 0.142 nan 8.280 nan 0.000 0.536 101 Q N 0.333 119.920 119.800 -0.355 0.000 2.416 101 Q HA -0.260 4.080 4.340 -0.000 0.000 0.235 101 Q C -0.186 175.733 176.000 -0.136 0.000 0.773 101 Q CA 1.399 56.871 55.803 -0.551 0.000 1.286 101 Q CB -1.779 26.794 28.738 -0.274 0.000 1.556 101 Q HN 0.695 nan 8.270 nan 0.000 0.650 102 E N 0.461 120.760 120.200 0.166 0.000 2.248 102 E HA 0.481 4.831 4.350 -0.000 0.000 0.267 102 E C -2.638 174.303 176.600 0.569 0.000 0.877 102 E CA -2.314 54.298 56.400 0.353 0.000 0.759 102 E CB 2.070 31.902 29.700 0.220 0.000 1.182 102 E HN -0.225 nan 8.360 nan 0.000 0.418 103 P HA -0.002 nan 4.420 nan 0.000 0.266 103 P C -0.286 177.148 177.300 0.224 0.000 1.195 103 P CA 0.153 63.392 63.100 0.233 0.000 0.768 103 P CB 0.385 32.001 31.700 -0.140 0.000 0.838 104 I N 5.061 125.719 120.570 0.146 0.000 2.598 104 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 104 I C -2.056 173.917 176.117 -0.239 0.000 1.140 104 I CA -2.131 58.908 61.300 -0.436 0.000 1.420 104 I CB 0.693 38.323 38.000 -0.617 0.000 1.387 104 I HN 0.230 nan 8.210 nan 0.000 0.553 105 P HA 0.025 nan 4.420 nan 0.000 0.263 105 P C 0.579 177.696 177.300 -0.305 0.000 1.195 105 P CA 0.105 63.064 63.100 -0.236 0.000 0.762 105 P CB 0.621 32.171 31.700 -0.251 0.000 0.799 106 T N 2.713 117.115 114.554 -0.253 0.000 2.649 106 T HA -0.306 4.043 4.350 -0.000 0.000 0.268 106 T C 1.767 176.193 174.700 -0.456 0.000 1.036 106 T CA 2.200 64.124 62.100 -0.292 0.000 1.157 106 T CB -0.646 68.135 68.868 -0.144 0.000 0.861 106 T HN 0.471 nan 8.240 nan 0.000 0.445 107 A N 1.327 123.823 122.820 -0.541 0.000 1.908 107 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 107 A C 2.416 179.670 177.584 -0.551 0.000 1.181 107 A CA 1.340 52.980 52.037 -0.662 0.000 0.627 107 A CB -0.519 18.275 19.000 -0.344 0.000 0.818 107 A HN 0.356 nan 8.150 nan 0.000 0.445 108 Q N -0.865 118.684 119.800 -0.419 0.000 2.084 108 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 108 Q C 2.136 177.903 176.000 -0.388 0.000 0.978 108 Q CA 1.479 57.061 55.803 -0.367 0.000 0.844 108 Q CB -0.700 27.815 28.738 -0.372 0.000 0.898 108 Q HN 0.639 nan 8.270 nan 0.000 0.426 109 L N 0.186 121.165 121.223 -0.408 0.000 2.083 109 L HA -0.139 4.200 4.340 -0.000 0.000 0.209 109 L C 2.168 178.814 176.870 -0.372 0.000 1.083 109 L CA 1.039 55.670 54.840 -0.349 0.000 0.752 109 L CB -0.282 41.583 42.059 -0.323 0.000 0.899 109 L HN -0.055 nan 8.230 nan 0.000 0.433 110 V N -0.442 119.178 119.914 -0.490 0.000 2.261 110 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 110 V C 2.512 178.216 176.094 -0.650 0.000 1.047 110 V CA 2.130 64.092 62.300 -0.564 0.000 1.015 110 V CB -0.698 30.643 31.823 -0.804 0.000 0.642 110 V HN 0.545 nan 8.190 nan 0.000 0.446 111 Q N -0.381 118.969 119.800 -0.749 0.000 2.077 111 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 111 Q C 2.484 178.261 176.000 -0.371 0.000 0.989 111 Q CA 2.073 57.476 55.803 -0.667 0.000 0.853 111 Q CB -0.288 28.181 28.738 -0.449 0.000 0.907 111 Q HN 0.570 nan 8.270 nan 0.000 0.418 112 R N -0.286 120.045 120.500 -0.282 0.000 2.073 112 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 112 R C 2.327 178.528 176.300 -0.166 0.000 1.134 112 R CA 1.513 57.509 56.100 -0.174 0.000 0.952 112 R CB -0.335 29.882 30.300 -0.137 0.000 0.850 112 R HN 0.104 nan 8.270 nan 0.000 0.433 113 V N 0.793 120.580 119.914 -0.213 0.000 2.515 113 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 113 V C 2.338 178.322 176.094 -0.182 0.000 1.058 113 V CA 1.746 63.926 62.300 -0.200 0.000 1.064 113 V CB -0.575 31.112 31.823 -0.226 0.000 0.675 113 V HN 0.410 nan 8.190 nan 0.000 0.461 114 A N -0.721 121.974 122.820 -0.209 0.000 1.933 114 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 114 A C 2.519 180.068 177.584 -0.059 0.000 1.175 114 A CA 2.153 54.106 52.037 -0.140 0.000 0.628 114 A CB -0.701 18.173 19.000 -0.210 0.000 0.814 114 A HN 0.452 nan 8.150 nan 0.000 0.444 115 S N -0.737 114.919 115.700 -0.072 0.000 2.382 115 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 115 S C 1.909 176.535 174.600 0.044 0.000 1.027 115 S CA 1.413 59.608 58.200 -0.008 0.000 0.991 115 S CB -0.385 62.802 63.200 -0.022 0.000 0.823 115 S HN 0.359 nan 8.310 nan 0.000 0.469 116 V N 2.151 122.079 119.914 0.023 0.000 2.270 116 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 116 V C 2.257 178.480 176.094 0.215 0.000 1.043 116 V CA 1.880 64.243 62.300 0.104 0.000 1.014 116 V CB -0.630 31.193 31.823 0.001 0.000 0.645 116 V HN 0.512 nan 8.190 nan 0.000 0.447 117 M N -0.455 119.190 119.600 0.076 0.000 2.195 117 M HA -0.247 4.233 4.480 -0.000 0.000 0.260 117 M C 2.335 178.796 176.300 0.269 0.000 1.066 117 M CA 1.790 57.204 55.300 0.189 0.000 1.089 117 M CB -0.577 32.033 32.600 0.017 0.000 1.377 117 M HN 0.362 nan 8.290 nan 0.000 0.411 118 Q N 0.968 120.870 119.800 0.170 0.000 2.172 118 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 118 Q C 1.652 177.748 176.000 0.159 0.000 0.964 118 Q CA 1.523 57.410 55.803 0.141 0.000 0.855 118 Q CB -0.140 28.654 28.738 0.094 0.000 0.918 118 Q HN 0.632 nan 8.270 nan 0.000 0.444 119 E N -0.629 119.692 120.200 0.202 0.000 2.085 119 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 119 E C 0.624 177.313 176.600 0.149 0.000 0.994 119 E CA 0.972 57.475 56.400 0.172 0.000 0.801 119 E CB -0.072 29.764 29.700 0.226 0.000 0.743 119 E HN 0.360 nan 8.360 nan 0.000 0.453 120 Y N 0.152 120.496 120.300 0.075 0.000 2.473 120 Y HA 0.012 4.562 4.550 -0.000 0.000 0.329 120 Y C 1.475 177.355 175.900 -0.033 0.000 1.207 120 Y CA 1.123 59.211 58.100 -0.021 0.000 1.266 120 Y CB 0.067 38.434 38.460 -0.156 0.000 1.091 120 Y HN 0.138 nan 8.280 nan 0.000 0.501 121 T N -5.267 109.344 114.554 0.094 0.000 3.058 121 T HA 0.160 4.510 4.350 -0.000 0.000 0.278 121 T C 1.077 175.762 174.700 -0.025 0.000 0.974 121 T CA 0.061 62.178 62.100 0.027 0.000 0.893 121 T CB 0.372 69.260 68.868 0.033 0.000 1.138 121 T HN 0.341 nan 8.240 nan 0.000 0.529 122 Q N 0.125 119.911 119.800 -0.024 0.000 2.427 122 Q HA 0.396 4.736 4.340 -0.000 0.000 0.249 122 Q C 0.056 176.025 176.000 -0.052 0.000 0.783 122 Q CA -0.058 55.726 55.803 -0.032 0.000 0.978 122 Q CB 0.990 29.725 28.738 -0.004 0.000 1.273 122 Q HN 0.361 nan 8.270 nan 0.000 0.524 123 S N 0.637 116.279 115.700 -0.097 0.000 2.573 123 S HA 0.330 4.800 4.470 -0.000 0.000 0.277 123 S C 0.306 174.814 174.600 -0.154 0.000 1.346 123 S CA 0.187 58.301 58.200 -0.143 0.000 1.034 123 S CB 0.824 63.878 63.200 -0.244 0.000 0.879 123 S HN 0.419 nan 8.310 nan 0.000 0.528 124 G N -0.023 108.686 108.800 -0.152 0.000 2.569 124 G HA2 0.447 4.407 3.960 -0.000 0.000 0.249 124 G HA3 0.447 4.407 3.960 -0.000 0.000 0.249 124 G C 1.089 175.848 174.900 -0.236 0.000 1.216 124 G CA -0.107 44.878 45.100 -0.193 0.000 0.845 124 G HN 1.424 nan 8.290 nan 0.000 0.568 125 G N -1.539 107.096 108.800 -0.274 0.000 2.196 125 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.268 125 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.268 125 G C 0.424 175.247 174.900 -0.127 0.000 0.975 125 G CA 1.287 46.282 45.100 -0.175 0.000 0.648 125 G HN 1.962 nan 8.290 nan 0.000 0.538 126 V N -2.850 116.978 119.914 -0.143 0.000 3.074 126 V HA 0.962 5.082 4.120 -0.000 0.000 0.314 126 V C 0.119 176.179 176.094 -0.056 0.000 1.117 126 V CA -0.922 61.304 62.300 -0.122 0.000 1.014 126 V CB 1.771 33.435 31.823 -0.264 0.000 1.057 126 V HN 0.816 nan 8.190 nan 0.000 0.438 127 R N 0.934 121.420 120.500 -0.025 0.000 2.668 127 R HA 0.784 5.124 4.340 -0.000 0.000 0.279 127 R C -2.926 173.362 176.300 -0.020 0.000 0.976 127 R CA -1.873 54.223 56.100 -0.007 0.000 0.978 127 R CB 1.248 31.550 30.300 0.004 0.000 1.133 127 R HN 0.477 nan 8.270 nan 0.000 0.484 128 P HA 0.012 nan 4.420 nan 0.000 0.270 128 P C -0.936 176.342 177.300 -0.036 0.000 1.223 128 P CA -0.119 62.999 63.100 0.029 0.000 0.785 128 P CB 0.280 32.026 31.700 0.077 0.000 0.923 129 F N 0.220 120.184 119.950 0.023 0.000 2.495 129 F HA 0.254 4.781 4.527 -0.000 0.000 0.365 129 F C 1.790 177.602 175.800 0.020 0.000 1.090 129 F CA 0.472 58.457 58.000 -0.026 0.000 1.235 129 F CB -0.020 38.928 39.000 -0.088 0.000 1.119 129 F HN 0.265 nan 8.300 nan 0.000 0.562 130 G N 3.386 112.299 108.800 0.188 0.000 3.458 130 G HA2 0.426 4.386 3.960 -0.000 0.000 0.256 130 G HA3 0.426 4.386 3.960 -0.000 0.000 0.256 130 G C -0.784 174.210 174.900 0.156 0.000 0.938 130 G CA -0.055 45.133 45.100 0.146 0.000 1.890 130 G HN 0.520 nan 8.290 nan 0.000 0.639 131 V N -0.441 119.574 119.914 0.169 0.000 3.242 131 V HA 0.758 4.878 4.120 -0.000 0.000 0.298 131 V C -0.956 175.212 176.094 0.123 0.000 1.352 131 V CA -0.650 61.742 62.300 0.153 0.000 1.052 131 V CB 2.647 34.557 31.823 0.145 0.000 1.101 131 V HN 0.298 nan 8.190 nan 0.000 0.446 132 S N 2.608 118.377 115.700 0.115 0.000 2.547 132 S HA 0.832 5.302 4.470 -0.000 0.000 0.281 132 S C -1.238 173.420 174.600 0.098 0.000 1.118 132 S CA -0.443 57.810 58.200 0.089 0.000 0.947 132 S CB 1.442 64.668 63.200 0.044 0.000 1.053 132 S HN 0.535 nan 8.310 nan 0.000 0.482 133 L N 2.997 124.283 121.223 0.104 0.000 2.319 133 L HA 0.691 5.031 4.340 -0.000 0.000 0.267 133 L C -0.988 175.949 176.870 0.112 0.000 1.011 133 L CA -0.839 54.072 54.840 0.119 0.000 0.818 133 L CB 1.204 43.338 42.059 0.125 0.000 1.316 133 L HN 0.376 nan 8.230 nan 0.000 0.432 134 L N 3.163 124.448 121.223 0.102 0.000 2.377 134 L HA 0.495 4.834 4.340 -0.000 0.000 0.270 134 L C -1.119 175.823 176.870 0.120 0.000 0.991 134 L CA -0.439 54.465 54.840 0.107 0.000 0.851 134 L CB 1.647 43.732 42.059 0.044 0.000 1.218 134 L HN 0.414 nan 8.230 nan 0.000 0.420 135 I N 2.968 123.634 120.570 0.160 0.000 2.385 135 I HA 0.387 4.557 4.170 -0.000 0.000 0.294 135 I C 0.243 176.468 176.117 0.179 0.000 0.988 135 I CA -0.378 60.990 61.300 0.112 0.000 1.265 135 I CB 1.502 39.542 38.000 0.068 0.000 1.388 135 I HN 0.553 nan 8.210 nan 0.000 0.480 136 C N 3.079 122.442 119.300 0.106 0.000 2.498 136 C HA 1.031 5.491 4.460 -0.000 0.000 0.316 136 C C -0.029 175.039 174.990 0.130 0.000 1.209 136 C CA -0.353 58.767 59.018 0.170 0.000 1.518 136 C CB 0.634 28.492 27.740 0.197 0.000 2.147 136 C HN 1.092 nan 8.230 nan 0.000 0.483 137 G N -0.180 108.750 108.800 0.217 0.000 2.677 137 G HA2 0.739 4.699 3.960 -0.000 0.000 0.291 137 G HA3 0.739 4.699 3.960 -0.000 0.000 0.291 137 G C -1.327 173.761 174.900 0.313 0.000 1.435 137 G CA 0.008 45.226 45.100 0.197 0.000 0.826 137 G HN 2.133 nan 8.290 nan 0.000 0.491 138 W N -0.769 120.720 121.300 0.316 0.000 2.406 138 W HA 0.718 5.378 4.660 -0.000 0.000 0.308 138 W C -0.120 176.569 176.519 0.284 0.000 0.965 138 W CA -0.734 56.787 57.345 0.294 0.000 1.589 138 W CB 0.042 29.630 29.460 0.214 0.000 1.417 138 W HN 1.280 nan 8.180 nan 0.000 0.415 139 N N 1.173 120.057 118.700 0.307 0.000 2.518 139 N HA 0.704 5.444 4.740 -0.000 0.000 0.254 139 N C 0.463 176.090 175.510 0.195 0.000 0.979 139 N CA 0.640 53.790 53.050 0.166 0.000 0.930 139 N CB 0.821 39.329 38.487 0.036 0.000 1.152 139 N HN 2.135 nan 8.380 nan 0.000 0.505 140 E N -0.119 120.148 120.200 0.113 0.000 2.264 140 E HA 0.186 4.536 4.350 -0.000 0.000 0.223 140 E C 1.929 178.603 176.600 0.122 0.000 1.220 140 E CA 1.551 58.014 56.400 0.105 0.000 0.692 140 E CB -2.234 27.529 29.700 0.107 0.000 1.203 140 E HN 2.809 nan 8.360 nan 0.000 0.384 141 G N -1.682 107.180 108.800 0.102 0.000 4.039 141 G HA2 0.065 4.025 3.960 -0.000 0.000 0.220 141 G HA3 0.065 4.025 3.960 -0.000 0.000 0.220 141 G C 1.260 176.209 174.900 0.081 0.000 1.391 141 G CA 2.201 47.349 45.100 0.080 0.000 0.920 141 G HN 2.341 nan 8.290 nan 0.000 0.599 142 R N 1.942 122.492 120.500 0.084 0.000 2.491 142 R HA 0.647 4.987 4.340 -0.000 0.000 0.283 142 R C -2.249 174.048 176.300 -0.005 0.000 1.072 142 R CA -0.160 55.923 56.100 -0.028 0.000 1.048 142 R CB -0.590 29.610 30.300 -0.167 0.000 0.983 142 R HN 0.528 nan 8.270 nan 0.000 0.450 143 P HA 0.428 nan 4.420 nan 0.000 0.284 143 P C -1.284 175.953 177.300 -0.106 0.000 1.258 143 P CA -0.352 62.774 63.100 0.043 0.000 0.824 143 P CB 0.721 32.439 31.700 0.030 0.000 1.038 144 Y N 0.948 121.309 120.300 0.102 0.000 2.512 144 Y HA 0.668 5.218 4.550 -0.000 0.000 0.348 144 Y C -0.497 175.447 175.900 0.074 0.000 0.990 144 Y CA -0.910 57.241 58.100 0.085 0.000 1.033 144 Y CB 1.969 40.591 38.460 0.270 0.000 1.259 144 Y HN 0.140 nan 8.280 nan 0.000 0.461 145 L N 3.222 124.485 121.223 0.067 0.000 2.476 145 L HA 0.706 5.046 4.340 -0.000 0.000 0.269 145 L C -2.132 174.702 176.870 -0.060 0.000 0.965 145 L CA -0.584 54.312 54.840 0.094 0.000 0.845 145 L CB 0.886 42.998 42.059 0.087 0.000 1.259 145 L HN 0.504 nan 8.230 nan 0.000 0.403 146 F N 2.398 122.502 119.950 0.256 0.000 2.620 146 F HA 0.701 5.228 4.527 -0.000 0.000 0.320 146 F C -0.399 175.573 175.800 0.286 0.000 1.069 146 F CA -0.481 57.706 58.000 0.312 0.000 0.953 146 F CB 2.165 41.311 39.000 0.244 0.000 1.322 146 F HN 0.474 nan 8.300 nan 0.000 0.479 147 Q N 1.340 121.512 119.800 0.621 0.000 2.289 147 Q HA 0.608 4.948 4.340 -0.000 0.000 0.270 147 Q C -1.771 174.484 176.000 0.425 0.000 1.038 147 Q CA -0.642 55.431 55.803 0.451 0.000 0.812 147 Q CB 2.168 31.160 28.738 0.424 0.000 1.300 147 Q HN 0.742 nan 8.270 nan 0.000 0.427 148 S N 1.907 117.758 115.700 0.251 0.000 2.521 148 S HA 0.722 5.191 4.470 -0.000 0.000 0.295 148 S C -0.995 173.690 174.600 0.142 0.000 1.098 148 S CA -0.758 57.534 58.200 0.152 0.000 0.999 148 S CB 1.565 64.806 63.200 0.069 0.000 1.034 148 S HN 0.697 nan 8.310 nan 0.000 0.483 149 D N 1.085 121.572 120.400 0.144 0.000 2.525 149 D HA 0.592 5.232 4.640 -0.000 0.000 0.249 149 D C -2.242 174.130 176.300 0.120 0.000 1.072 149 D CA -2.040 52.046 54.000 0.143 0.000 1.067 149 D CB -0.088 40.828 40.800 0.192 0.000 1.282 149 D HN 0.219 nan 8.370 nan 0.000 0.587 150 P HA -0.291 nan 4.420 nan 0.000 0.219 150 P C 1.394 178.777 177.300 0.139 0.000 1.158 150 P CA 2.644 65.835 63.100 0.152 0.000 0.895 150 P CB -0.123 31.661 31.700 0.139 0.000 0.792 151 S N -2.005 113.764 115.700 0.115 0.000 2.440 151 S HA -0.033 4.437 4.470 -0.000 0.000 0.238 151 S C 1.747 176.403 174.600 0.093 0.000 1.010 151 S CA 1.275 59.532 58.200 0.096 0.000 0.972 151 S CB -1.455 61.803 63.200 0.096 0.000 0.774 151 S HN 0.367 nan 8.310 nan 0.000 0.501 152 G N 0.248 109.102 108.800 0.090 0.000 2.159 152 G HA2 0.019 3.979 3.960 -0.000 0.000 0.227 152 G HA3 0.019 3.979 3.960 -0.000 0.000 0.227 152 G C 0.105 175.050 174.900 0.075 0.000 0.986 152 G CA -0.034 45.112 45.100 0.076 0.000 0.651 152 G HN 1.319 nan 8.290 nan 0.000 0.523 153 A N -0.116 122.722 122.820 0.030 0.000 2.304 153 A HA 0.890 5.210 4.320 -0.000 0.000 0.301 153 A C -0.242 177.169 177.584 -0.288 0.000 1.132 153 A CA -0.059 51.918 52.037 -0.100 0.000 0.819 153 A CB 0.594 19.507 19.000 -0.146 0.000 1.094 153 A HN 1.673 nan 8.150 nan 0.000 0.492 154 Y N -0.844 119.079 120.300 -0.629 0.000 2.576 154 Y HA 0.876 5.426 4.550 -0.000 0.000 0.346 154 Y C -1.260 174.175 175.900 -0.775 0.000 1.018 154 Y CA -1.765 55.966 58.100 -0.614 0.000 1.050 154 Y CB 1.339 39.689 38.460 -0.183 0.000 1.280 154 Y HN 0.503 nan 8.280 nan 0.000 0.474 155 F N 0.034 120.176 119.950 0.321 0.000 2.645 155 F HA 0.829 5.356 4.527 -0.000 0.000 0.310 155 F C -0.581 175.424 175.800 0.341 0.000 1.102 155 F CA -1.729 56.376 58.000 0.175 0.000 0.952 155 F CB 1.695 40.706 39.000 0.018 0.000 1.326 155 F HN 0.777 nan 8.300 nan 0.000 0.456 156 A N 0.942 123.891 122.820 0.214 0.000 2.276 156 A HA 0.722 5.041 4.320 -0.000 0.000 0.316 156 A C -1.850 175.662 177.584 -0.119 0.000 1.229 156 A CA -0.431 51.468 52.037 -0.230 0.000 0.851 156 A CB 0.246 18.952 19.000 -0.491 0.000 1.165 156 A HN 0.704 nan 8.150 nan 0.000 0.513 157 W N 1.463 122.688 121.300 -0.125 0.000 2.706 157 W HA 0.524 5.184 4.660 -0.000 0.000 0.346 157 W C 0.960 177.430 176.519 -0.081 0.000 1.071 157 W CA -0.631 56.678 57.345 -0.059 0.000 1.206 157 W CB 2.007 31.465 29.460 -0.003 0.000 1.413 157 W HN 0.716 nan 8.180 nan 0.000 0.542 158 K N 1.664 122.185 120.400 0.201 0.000 2.305 158 K HA 0.421 4.740 4.320 -0.000 0.000 0.199 158 K C 0.199 176.884 176.600 0.141 0.000 1.047 158 K CA 0.702 57.050 56.287 0.101 0.000 0.976 158 K CB 0.343 32.875 32.500 0.054 0.000 0.765 158 K HN 0.393 nan 8.250 nan 0.000 0.474 159 A N -0.045 122.924 122.820 0.248 0.000 2.574 159 A HA 0.455 4.775 4.320 -0.000 0.000 0.298 159 A C -0.783 176.871 177.584 0.117 0.000 0.987 159 A CA -0.568 51.559 52.037 0.150 0.000 0.678 159 A CB 1.280 20.338 19.000 0.097 0.000 1.296 159 A HN -0.043 nan 8.150 nan 0.000 0.420 160 T N -1.074 113.399 114.554 -0.135 0.000 2.661 160 T HA 0.868 5.218 4.350 -0.000 0.000 0.303 160 T C -1.475 173.042 174.700 -0.304 0.000 1.658 160 T CA 0.722 62.560 62.100 -0.437 0.000 0.974 160 T CB 0.924 68.912 68.868 -1.467 0.000 1.857 160 T HN 2.645 nan 8.240 nan 0.000 0.475 161 A N -0.073 122.554 122.820 -0.323 0.000 2.606 161 A HA 0.987 5.306 4.320 -0.000 0.000 0.293 161 A C -0.541 176.959 177.584 -0.140 0.000 1.082 161 A CA 0.040 51.982 52.037 -0.159 0.000 0.685 161 A CB 1.303 20.277 19.000 -0.043 0.000 1.284 161 A HN 2.013 nan 8.150 nan 0.000 0.408 162 M N -0.176 119.355 119.600 -0.115 0.000 2.520 162 M HA 0.915 5.395 4.480 -0.000 0.000 0.283 162 M C 0.634 176.878 176.300 -0.093 0.000 1.237 162 M CA 0.355 55.548 55.300 -0.178 0.000 0.885 162 M CB 0.599 33.063 32.600 -0.227 0.000 1.727 162 M HN 3.037 nan 8.290 nan 0.000 0.468 163 G N 0.591 109.335 108.800 -0.094 0.000 2.428 163 G HA2 0.075 4.035 3.960 -0.000 0.000 0.202 163 G HA3 0.075 4.035 3.960 -0.000 0.000 0.202 163 G C -0.495 174.469 174.900 0.106 0.000 1.247 163 G CA -0.364 44.723 45.100 -0.021 0.000 1.020 163 G HN 1.267 nan 8.290 nan 0.000 0.529 164 K N 1.449 121.880 120.400 0.052 0.000 2.448 164 K HA 0.248 4.567 4.320 -0.000 0.000 0.278 164 K C 0.675 177.306 176.600 0.051 0.000 1.009 164 K CA 0.419 56.741 56.287 0.058 0.000 0.995 164 K CB 0.070 32.575 32.500 0.008 0.000 0.917 164 K HN 0.625 nan 8.250 nan 0.000 0.481 165 N N 1.335 120.051 118.700 0.027 0.000 2.714 165 N HA -0.247 4.492 4.740 -0.000 0.000 0.250 165 N C 0.565 176.050 175.510 -0.042 0.000 1.117 165 N CA 1.355 54.379 53.050 -0.043 0.000 0.719 165 N CB -1.682 36.773 38.487 -0.053 0.000 1.081 165 N HN 0.751 nan 8.380 nan 0.000 0.557 166 Y N -0.616 119.656 120.300 -0.047 0.000 2.421 166 Y HA -0.055 4.494 4.550 -0.000 0.000 0.292 166 Y C 1.993 177.871 175.900 -0.036 0.000 1.136 166 Y CA 1.247 59.312 58.100 -0.059 0.000 1.255 166 Y CB -0.588 37.831 38.460 -0.068 0.000 0.991 166 Y HN 0.049 nan 8.280 nan 0.000 0.552 167 V N -0.046 119.392 119.914 -0.793 0.000 2.307 167 V HA -0.238 3.881 4.120 -0.000 0.000 0.245 167 V C 1.945 177.902 176.094 -0.228 0.000 1.045 167 V CA 2.093 64.021 62.300 -0.619 0.000 1.024 167 V CB -0.904 30.585 31.823 -0.555 0.000 0.651 167 V HN 0.466 nan 8.190 nan 0.000 0.449 168 N N 1.833 120.437 118.700 -0.159 0.000 2.250 168 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 168 N C 1.991 177.504 175.510 0.005 0.000 1.017 168 N CA 1.654 54.669 53.050 -0.059 0.000 0.866 168 N CB -0.582 37.867 38.487 -0.064 0.000 0.985 168 N HN 0.594 nan 8.380 nan 0.000 0.429 169 G N 1.467 110.256 108.800 -0.020 0.000 2.448 169 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 169 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 169 G C 1.644 176.606 174.900 0.103 0.000 1.127 169 G CA 0.609 45.725 45.100 0.027 0.000 0.766 169 G HN 0.296 nan 8.290 nan 0.000 0.552 170 K N 0.244 120.678 120.400 0.057 0.000 1.995 170 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 170 K C 2.981 179.637 176.600 0.094 0.000 1.041 170 K CA 1.661 57.990 56.287 0.070 0.000 0.942 170 K CB -0.449 32.091 32.500 0.066 0.000 0.731 170 K HN 0.339 nan 8.250 nan 0.000 0.439 171 T N -0.089 114.506 114.554 0.068 0.000 2.685 171 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 171 T C 1.785 176.529 174.700 0.074 0.000 1.034 171 T CA 1.591 63.726 62.100 0.057 0.000 1.149 171 T CB -0.829 68.059 68.868 0.035 0.000 0.860 171 T HN 0.319 nan 8.240 nan 0.000 0.449 172 F N 2.402 122.340 119.950 -0.021 0.000 2.065 172 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 172 F C 2.056 177.850 175.800 -0.011 0.000 1.112 172 F CA 1.327 59.314 58.000 -0.020 0.000 1.212 172 F CB -0.496 38.487 39.000 -0.029 0.000 0.975 172 F HN 0.100 nan 8.300 nan 0.000 0.476 173 L N -0.060 121.172 121.223 0.015 0.000 2.217 173 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 173 L C 2.204 179.023 176.870 -0.085 0.000 1.107 173 L CA 1.208 55.997 54.840 -0.086 0.000 0.783 173 L CB -0.848 41.259 42.059 0.079 0.000 0.919 173 L HN 0.201 nan 8.230 nan 0.000 0.442 174 E N 0.564 120.749 120.200 -0.024 0.000 2.448 174 E HA -0.240 4.110 4.350 -0.000 0.000 0.203 174 E C 1.872 178.436 176.600 -0.060 0.000 1.046 174 E CA 1.512 57.907 56.400 -0.007 0.000 0.871 174 E CB 0.148 29.860 29.700 0.019 0.000 0.790 174 E HN 0.534 nan 8.360 nan 0.000 0.545 175 K N -1.411 118.906 120.400 -0.139 0.000 2.929 175 K HA 0.203 4.523 4.320 -0.000 0.000 0.188 175 K C 1.615 178.067 176.600 -0.248 0.000 1.654 175 K CA 0.361 56.554 56.287 -0.156 0.000 1.349 175 K CB -0.679 31.744 32.500 -0.129 0.000 1.879 175 K HN 0.032 nan 8.250 nan 0.000 0.626 176 R N 0.297 120.511 120.500 -0.476 0.000 2.425 176 R HA 0.427 4.767 4.340 -0.000 0.000 0.206 176 R C 0.798 176.874 176.300 -0.374 0.000 1.117 176 R CA 1.706 57.425 56.100 -0.635 0.000 1.098 176 R CB -2.096 27.186 30.300 -1.697 0.000 0.843 176 R HN 1.890 nan 8.270 nan 0.000 0.480 177 Y N -2.739 117.427 120.300 -0.222 0.000 2.786 177 Y HA 0.639 5.189 4.550 -0.000 0.000 0.365 177 Y C -1.261 174.600 175.900 -0.066 0.000 1.171 177 Y CA -1.055 56.979 58.100 -0.109 0.000 1.214 177 Y CB 0.744 39.162 38.460 -0.071 0.000 1.411 177 Y HN 0.363 nan 8.280 nan 0.000 0.485 178 N N 0.299 118.978 118.700 -0.034 0.000 3.106 178 N HA 0.291 5.031 4.740 -0.000 0.000 0.253 178 N C -0.684 174.822 175.510 -0.007 0.000 1.506 178 N CA -0.001 53.037 53.050 -0.020 0.000 0.876 178 N CB 1.990 40.461 38.487 -0.027 0.000 1.452 178 N HN 0.939 nan 8.380 nan 0.000 0.542 179 E N 0.176 120.372 120.200 -0.006 0.000 2.589 179 E HA -0.061 4.289 4.350 -0.000 0.000 0.266 179 E C -0.299 176.300 176.600 -0.002 0.000 1.387 179 E CA 0.609 57.007 56.400 -0.004 0.000 1.155 179 E CB 0.225 29.919 29.700 -0.011 0.000 0.967 179 E HN 0.542 nan 8.360 nan 0.000 0.529 180 D N -1.624 118.775 120.400 -0.002 0.000 2.921 180 D HA -0.241 4.399 4.640 -0.000 0.000 0.202 180 D C -0.074 176.231 176.300 0.009 0.000 1.082 180 D CA 0.862 54.863 54.000 0.001 0.000 1.014 180 D CB -1.199 39.600 40.800 -0.002 0.000 1.120 180 D HN 0.266 nan 8.370 nan 0.000 0.416 181 L N 1.487 122.718 121.223 0.013 0.000 2.540 181 L HA 0.018 4.358 4.340 -0.000 0.000 0.276 181 L C 1.411 178.298 176.870 0.029 0.000 1.212 181 L CA 0.788 55.642 54.840 0.024 0.000 0.893 181 L CB 0.365 42.442 42.059 0.031 0.000 1.138 181 L HN 0.076 nan 8.230 nan 0.000 0.491 182 E N 2.029 122.249 120.200 0.033 0.000 2.855 182 E HA 0.239 4.589 4.350 -0.000 0.000 0.259 182 E C 1.219 177.848 176.600 0.049 0.000 1.390 182 E CA 0.095 56.515 56.400 0.035 0.000 1.069 182 E CB 0.714 30.432 29.700 0.030 0.000 1.172 182 E HN 0.432 nan 8.360 nan 0.000 0.668 183 L N 0.831 122.084 121.223 0.050 0.000 1.892 183 L HA -0.245 4.094 4.340 -0.000 0.000 0.233 183 L C 2.125 179.055 176.870 0.101 0.000 1.090 183 L CA 2.771 57.649 54.840 0.062 0.000 0.821 183 L CB -2.094 39.999 42.059 0.056 0.000 0.896 183 L HN 0.785 nan 8.230 nan 0.000 0.428 184 E N 0.186 120.469 120.200 0.138 0.000 2.301 184 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 184 E C 1.812 178.549 176.600 0.228 0.000 1.017 184 E CA 1.487 58.038 56.400 0.252 0.000 0.831 184 E CB -0.488 29.302 29.700 0.149 0.000 0.742 184 E HN 0.834 nan 8.360 nan 0.000 0.491 185 D N 0.029 120.511 120.400 0.138 0.000 2.077 185 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 185 D C 1.991 178.385 176.300 0.157 0.000 0.986 185 D CA 1.483 55.564 54.000 0.135 0.000 0.829 185 D CB -0.295 40.554 40.800 0.083 0.000 0.983 185 D HN 0.261 nan 8.370 nan 0.000 0.453 186 A N 1.071 123.961 122.820 0.116 0.000 1.978 186 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 186 A C 2.350 180.003 177.584 0.116 0.000 1.170 186 A CA 0.865 52.960 52.037 0.097 0.000 0.636 186 A CB -0.736 18.303 19.000 0.067 0.000 0.810 186 A HN 0.203 nan 8.150 nan 0.000 0.448 187 I N -1.830 118.825 120.570 0.142 0.000 2.252 187 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 187 I C 2.502 178.761 176.117 0.236 0.000 1.102 187 I CA 1.599 62.965 61.300 0.111 0.000 1.385 187 I CB -0.553 37.450 38.000 0.005 0.000 1.064 187 I HN 0.535 nan 8.210 nan 0.000 0.414 188 H N 0.150 119.345 119.070 0.208 0.000 2.299 188 H HA -0.191 4.364 4.556 -0.000 0.000 0.302 188 H C 2.377 177.783 175.328 0.130 0.000 1.078 188 H CA 1.754 57.914 56.048 0.187 0.000 1.323 188 H CB 0.248 30.095 29.762 0.142 0.000 1.381 188 H HN 0.193 nan 8.280 nan 0.000 0.498 189 T N -0.541 114.104 114.554 0.152 0.000 3.025 189 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 189 T C 1.690 176.470 174.700 0.133 0.000 1.126 189 T CA 0.895 63.054 62.100 0.098 0.000 1.105 189 T CB -0.298 68.619 68.868 0.083 0.000 0.884 189 T HN 0.460 nan 8.240 nan 0.000 0.522 190 A N 0.824 123.710 122.820 0.109 0.000 1.901 190 A HA 0.318 4.638 4.320 -0.000 0.000 0.210 190 A C 2.115 179.725 177.584 0.044 0.000 1.208 190 A CA 0.586 52.668 52.037 0.076 0.000 0.644 190 A CB -0.346 18.684 19.000 0.051 0.000 0.863 190 A HN 0.590 nan 8.150 nan 0.000 0.454 191 I N 0.421 121.026 120.570 0.058 0.000 2.614 191 I HA -0.197 3.973 4.170 -0.000 0.000 0.258 191 I C 2.832 178.945 176.117 -0.007 0.000 1.189 191 I CA 0.981 62.303 61.300 0.037 0.000 1.462 191 I CB -0.508 37.553 38.000 0.102 0.000 1.092 191 I HN 0.349 nan 8.210 nan 0.000 0.442 192 L N -0.146 121.066 121.223 -0.019 0.000 2.049 192 L HA -0.106 4.234 4.340 -0.000 0.000 0.203 192 L C 2.696 179.445 176.870 -0.203 0.000 1.074 192 L CA 2.605 57.393 54.840 -0.087 0.000 0.749 192 L CB -1.799 40.229 42.059 -0.053 0.000 0.907 192 L HN 0.335 nan 8.230 nan 0.000 0.439 193 T N -0.896 113.586 114.554 -0.119 0.000 2.897 193 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 193 T C 2.037 176.577 174.700 -0.266 0.000 1.084 193 T CA 2.973 64.879 62.100 -0.323 0.000 1.123 193 T CB -0.795 68.155 68.868 0.137 0.000 0.865 193 T HN 0.921 nan 8.240 nan 0.000 0.496 194 L N 0.889 122.022 121.223 -0.149 0.000 2.023 194 L HA 0.376 4.716 4.340 -0.000 0.000 0.205 194 L C 3.063 179.847 176.870 -0.144 0.000 1.073 194 L CA 2.415 57.184 54.840 -0.119 0.000 0.745 194 L CB -2.140 39.875 42.059 -0.072 0.000 0.900 194 L HN 0.569 nan 8.230 nan 0.000 0.435 195 K N -0.034 120.280 120.400 -0.144 0.000 2.281 195 K HA -0.200 4.120 4.320 -0.000 0.000 0.203 195 K C 1.876 178.370 176.600 -0.178 0.000 1.046 195 K CA 1.559 57.766 56.287 -0.133 0.000 0.938 195 K CB -0.836 31.600 32.500 -0.107 0.000 0.737 195 K HN 0.759 nan 8.250 nan 0.000 0.458 196 E N 0.453 120.483 120.200 -0.283 0.000 2.527 196 E HA -0.076 4.274 4.350 -0.000 0.000 0.204 196 E C 1.171 177.650 176.600 -0.201 0.000 1.132 196 E CA 1.164 57.369 56.400 -0.325 0.000 0.905 196 E CB -0.303 29.038 29.700 -0.598 0.000 0.875 196 E HN 0.698 nan 8.360 nan 0.000 0.548 197 S N -3.733 111.878 115.700 -0.149 0.000 2.302 197 S HA 0.052 4.522 4.470 -0.000 0.000 0.258 197 S C 0.967 175.518 174.600 -0.082 0.000 0.957 197 S CA 0.014 58.152 58.200 -0.103 0.000 1.330 197 S CB -0.874 62.270 63.200 -0.093 0.000 0.982 197 S HN 0.199 nan 8.310 nan 0.000 0.459 198 F N 3.154 123.052 119.950 -0.086 0.000 2.390 198 F HA 0.550 5.077 4.527 -0.000 0.000 0.339 198 F C 0.831 176.596 175.800 -0.058 0.000 1.161 198 F CA 0.344 58.303 58.000 -0.068 0.000 0.940 198 F CB -1.854 37.106 39.000 -0.067 0.000 1.022 198 F HN 0.775 nan 8.300 nan 0.000 0.572 199 E N 2.932 123.101 120.200 -0.051 0.000 2.290 199 E HA 0.593 4.943 4.350 -0.000 0.000 0.277 199 E C 0.857 177.433 176.600 -0.040 0.000 1.035 199 E CA 0.212 56.586 56.400 -0.044 0.000 0.873 199 E CB 0.474 30.150 29.700 -0.040 0.000 1.029 199 E HN 2.832 nan 8.360 nan 0.000 0.419 200 G N -0.253 108.525 108.800 -0.035 0.000 2.352 200 G HA2 0.447 4.406 3.960 -0.000 0.000 0.324 200 G HA3 0.447 4.406 3.960 -0.000 0.000 0.324 200 G C 0.171 175.055 174.900 -0.027 0.000 1.249 200 G CA 0.505 45.587 45.100 -0.031 0.000 1.053 200 G HN 1.616 nan 8.290 nan 0.000 0.492 201 Q N -0.802 118.984 119.800 -0.024 0.000 2.571 201 Q HA 0.723 5.063 4.340 -0.000 0.000 0.222 201 Q C 0.734 176.725 176.000 -0.015 0.000 1.167 201 Q CA 0.442 56.235 55.803 -0.017 0.000 0.966 201 Q CB 0.447 29.176 28.738 -0.014 0.000 1.274 201 Q HN 1.377 nan 8.270 nan 0.000 0.552 202 M N 3.656 123.246 119.600 -0.017 0.000 2.842 202 M HA 0.083 4.563 4.480 -0.000 0.000 0.314 202 M C 0.545 176.845 176.300 -0.001 0.000 1.646 202 M CA 0.550 55.842 55.300 -0.013 0.000 1.484 202 M CB -0.042 32.547 32.600 -0.018 0.000 1.727 202 M HN 0.803 nan 8.290 nan 0.000 0.468 203 T N 0.706 115.261 114.554 0.000 0.000 2.946 203 T HA 0.306 4.656 4.350 -0.000 0.000 0.295 203 T C 0.825 175.533 174.700 0.014 0.000 1.143 203 T CA -0.139 61.966 62.100 0.009 0.000 0.944 203 T CB 0.480 69.352 68.868 0.007 0.000 1.800 203 T HN 0.707 nan 8.240 nan 0.000 0.590 204 E N -0.250 119.961 120.200 0.018 0.000 2.489 204 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 204 E C 0.034 176.647 176.600 0.022 0.000 1.057 204 E CA 0.139 56.552 56.400 0.022 0.000 0.866 204 E CB 0.006 29.721 29.700 0.025 0.000 0.916 204 E HN 0.529 nan 8.360 nan 0.000 0.500 205 D N 0.493 120.905 120.400 0.020 0.000 2.500 205 D HA 0.080 4.720 4.640 -0.000 0.000 0.217 205 D C 0.677 176.989 176.300 0.019 0.000 1.159 205 D CA -0.053 53.962 54.000 0.026 0.000 0.828 205 D CB 0.230 41.046 40.800 0.027 0.000 1.039 205 D HN 0.236 nan 8.370 nan 0.000 0.512 206 N N 0.532 119.236 118.700 0.007 0.000 2.373 206 N HA 0.129 4.869 4.740 -0.000 0.000 0.181 206 N C 0.640 176.145 175.510 -0.007 0.000 1.082 206 N CA 0.259 53.306 53.050 -0.005 0.000 0.885 206 N CB 1.151 39.630 38.487 -0.013 0.000 0.977 206 N HN 0.289 nan 8.380 nan 0.000 0.462 207 I N -2.574 117.996 120.570 0.000 0.000 3.174 207 I HA 0.558 4.728 4.170 -0.000 0.000 0.313 207 I C -1.191 174.929 176.117 0.006 0.000 1.155 207 I CA -1.017 60.280 61.300 -0.006 0.000 0.977 207 I CB 2.453 40.445 38.000 -0.013 0.000 1.248 207 I HN -0.242 nan 8.210 nan 0.000 0.453 208 E N 2.254 122.453 120.200 -0.001 0.000 2.321 208 E HA 0.635 4.985 4.350 -0.000 0.000 0.281 208 E C -1.949 174.641 176.600 -0.017 0.000 0.910 208 E CA -0.764 55.641 56.400 0.008 0.000 0.770 208 E CB 2.846 32.577 29.700 0.052 0.000 1.225 208 E HN 0.795 nan 8.360 nan 0.000 0.417 209 V N 0.366 120.253 119.914 -0.045 0.000 2.925 209 V HA 1.020 5.140 4.120 -0.000 0.000 0.311 209 V C -0.264 175.765 176.094 -0.108 0.000 1.104 209 V CA -0.119 62.138 62.300 -0.071 0.000 0.954 209 V CB 1.632 33.386 31.823 -0.115 0.000 1.022 209 V HN 0.716 nan 8.190 nan 0.000 0.427 210 G N 2.677 111.415 108.800 -0.103 0.000 2.612 210 G HA2 0.824 4.784 3.960 -0.000 0.000 0.298 210 G HA3 0.824 4.784 3.960 -0.000 0.000 0.298 210 G C -1.133 173.630 174.900 -0.228 0.000 1.336 210 G CA -0.663 44.293 45.100 -0.240 0.000 0.953 210 G HN 1.614 nan 8.290 nan 0.000 0.482 211 I N -1.973 118.367 120.570 -0.383 0.000 2.785 211 I HA 0.771 4.941 4.170 -0.000 0.000 0.302 211 I C -0.960 175.034 176.117 -0.205 0.000 1.069 211 I CA -1.153 60.025 61.300 -0.203 0.000 1.045 211 I CB 2.439 40.344 38.000 -0.159 0.000 1.236 211 I HN 0.531 nan 8.210 nan 0.000 0.429 212 C N 6.683 126.004 119.300 0.035 0.000 2.534 212 C HA 0.516 4.976 4.460 -0.000 0.000 0.309 212 C C -0.386 174.676 174.990 0.119 0.000 1.072 212 C CA -0.448 58.669 59.018 0.164 0.000 1.441 212 C CB -0.631 27.326 27.740 0.361 0.000 1.906 212 C HN 0.970 nan 8.230 nan 0.000 0.429 213 N N 3.127 121.875 118.700 0.080 0.000 2.502 213 N HA 0.283 5.023 4.740 -0.000 0.000 0.280 213 N C 0.051 175.617 175.510 0.094 0.000 1.223 213 N CA -0.327 52.766 53.050 0.072 0.000 0.966 213 N CB 0.646 39.157 38.487 0.040 0.000 1.203 213 N HN 0.518 nan 8.380 nan 0.000 0.565 214 E N -0.433 119.815 120.200 0.080 0.000 2.441 214 E HA 0.166 4.515 4.350 -0.000 0.000 0.210 214 E C -0.311 176.328 176.600 0.066 0.000 1.306 214 E CA 0.039 56.489 56.400 0.082 0.000 1.307 214 E CB -0.758 28.982 29.700 0.067 0.000 1.297 214 E HN 0.594 nan 8.360 nan 0.000 0.440 215 A N -0.148 122.714 122.820 0.070 0.000 2.758 215 A HA 0.534 4.854 4.320 -0.000 0.000 0.223 215 A C 0.558 178.181 177.584 0.065 0.000 0.877 215 A CA 0.050 52.120 52.037 0.055 0.000 1.152 215 A CB -0.001 19.021 19.000 0.036 0.000 1.239 215 A HN 0.265 nan 8.150 nan 0.000 0.470 216 G N -0.608 108.256 108.800 0.107 0.000 2.612 216 G HA2 0.260 4.220 3.960 -0.000 0.000 0.686 216 G HA3 0.260 4.220 3.960 -0.000 0.000 0.686 216 G C -0.703 174.296 174.900 0.165 0.000 1.274 216 G CA -0.269 44.915 45.100 0.140 0.000 0.849 216 G HN 1.628 nan 8.290 nan 0.000 0.595 217 F N 2.059 122.032 119.950 0.038 0.000 2.508 217 F HA 0.921 5.447 4.527 -0.000 0.000 0.325 217 F C 0.366 176.164 175.800 -0.004 0.000 1.090 217 F CA -0.406 57.603 58.000 0.014 0.000 0.945 217 F CB 1.441 40.440 39.000 -0.002 0.000 1.156 217 F HN 1.007 nan 8.300 nan 0.000 0.463 218 R N 4.608 124.518 120.500 -0.984 0.000 2.733 218 R HA 0.481 4.821 4.340 -0.000 0.000 0.272 218 R C -1.913 173.924 176.300 -0.770 0.000 1.029 218 R CA -1.239 54.476 56.100 -0.642 0.000 0.888 218 R CB 1.504 31.642 30.300 -0.270 0.000 1.251 218 R HN 0.819 nan 8.270 nan 0.000 0.464 219 R N 1.869 122.136 120.500 -0.388 0.000 2.474 219 R HA 0.434 4.774 4.340 -0.000 0.000 0.295 219 R C -0.608 175.569 176.300 -0.205 0.000 0.980 219 R CA -0.642 55.294 56.100 -0.272 0.000 0.934 219 R CB 1.045 31.236 30.300 -0.181 0.000 1.101 219 R HN 0.589 nan 8.270 nan 0.000 0.469 220 L N 3.533 124.648 121.223 -0.180 0.000 2.350 220 L HA 0.269 4.609 4.340 -0.000 0.000 0.275 220 L C 0.907 177.723 176.870 -0.090 0.000 1.099 220 L CA -0.705 54.051 54.840 -0.139 0.000 0.808 220 L CB 1.314 43.273 42.059 -0.168 0.000 1.149 220 L HN 0.803 nan 8.230 nan 0.000 0.442 221 T N -0.858 113.660 114.554 -0.060 0.000 2.813 221 T HA 0.168 4.518 4.350 -0.000 0.000 0.297 221 T C -1.845 172.848 174.700 -0.011 0.000 1.036 221 T CA -1.514 60.568 62.100 -0.029 0.000 1.044 221 T CB 0.953 69.812 68.868 -0.016 0.000 0.993 221 T HN 0.366 nan 8.240 nan 0.000 0.535 222 P HA -0.083 nan 4.420 nan 0.000 0.218 222 P C 1.496 178.809 177.300 0.020 0.000 1.146 222 P CA 1.034 64.144 63.100 0.017 0.000 0.813 222 P CB -0.201 31.514 31.700 0.025 0.000 0.778 223 T N -0.016 114.549 114.554 0.018 0.000 2.564 223 T HA -0.162 4.188 4.350 -0.000 0.000 0.259 223 T C 1.534 176.259 174.700 0.043 0.000 1.087 223 T CA 1.372 63.487 62.100 0.025 0.000 1.184 223 T CB -0.979 67.901 68.868 0.020 0.000 0.864 223 T HN 0.289 nan 8.240 nan 0.000 0.403 224 E N 0.903 121.128 120.200 0.043 0.000 2.339 224 E HA -0.122 4.228 4.350 -0.000 0.000 0.201 224 E C 2.230 178.898 176.600 0.112 0.000 1.015 224 E CA 1.089 57.541 56.400 0.087 0.000 0.841 224 E CB -0.498 29.225 29.700 0.039 0.000 0.754 224 E HN 0.578 nan 8.360 nan 0.000 0.508 225 V N 1.258 121.200 119.914 0.047 0.000 2.331 225 V HA -0.161 3.959 4.120 -0.000 0.000 0.242 225 V C 2.410 178.553 176.094 0.082 0.000 1.034 225 V CA 2.484 64.807 62.300 0.039 0.000 1.027 225 V CB -1.438 30.387 31.823 0.004 0.000 0.667 225 V HN 0.202 nan 8.190 nan 0.000 0.457 226 K N 0.266 120.701 120.400 0.059 0.000 2.173 226 K HA -0.305 4.015 4.320 -0.000 0.000 0.207 226 K C 1.749 178.387 176.600 0.064 0.000 1.046 226 K CA 2.300 58.618 56.287 0.052 0.000 0.929 226 K CB -1.207 31.314 32.500 0.035 0.000 0.720 226 K HN 0.812 nan 8.250 nan 0.000 0.453 227 D N -0.926 119.525 120.400 0.085 0.000 2.083 227 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 227 D C 1.807 178.150 176.300 0.073 0.000 0.980 227 D CA 1.341 55.380 54.000 0.065 0.000 0.851 227 D CB -0.565 40.278 40.800 0.073 0.000 0.997 227 D HN 0.493 nan 8.370 nan 0.000 0.449 228 Y N 0.569 120.849 120.300 -0.033 0.000 2.271 228 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 228 Y C 2.555 178.458 175.900 0.004 0.000 1.189 228 Y CA 1.318 59.392 58.100 -0.043 0.000 1.229 228 Y CB -1.147 37.304 38.460 -0.014 0.000 0.973 228 Y HN 0.027 nan 8.280 nan 0.000 0.537 229 L N -0.248 121.075 121.223 0.166 0.000 2.012 229 L HA 0.018 4.357 4.340 -0.000 0.000 0.210 229 L C 2.327 179.248 176.870 0.086 0.000 1.073 229 L CA 2.077 56.987 54.840 0.116 0.000 0.748 229 L CB -1.950 40.155 42.059 0.077 0.000 0.891 229 L HN 0.342 nan 8.230 nan 0.000 0.431 230 A N -0.898 121.949 122.820 0.046 0.000 2.081 230 A HA 0.457 4.776 4.320 -0.000 0.000 0.213 230 A C 1.697 179.299 177.584 0.029 0.000 1.374 230 A CA 1.039 53.090 52.037 0.024 0.000 1.203 230 A CB -1.786 17.213 19.000 -0.003 0.000 0.786 230 A HN 2.532 nan 8.150 nan 0.000 0.535 231 A N -4.058 118.820 122.820 0.095 0.000 2.869 231 A HA 0.137 4.457 4.320 -0.000 0.000 0.280 231 A C 0.990 178.579 177.584 0.009 0.000 1.458 231 A CA 1.833 53.993 52.037 0.206 0.000 0.776 231 A CB -2.493 16.593 19.000 0.143 0.000 1.028 231 A HN 2.425 nan 8.150 nan 0.000 0.547 232 I N -4.983 115.436 120.570 -0.252 0.000 3.483 232 I HA 1.002 5.171 4.170 -0.000 0.000 0.317 232 I C 0.512 176.292 176.117 -0.562 0.000 1.373 232 I CA 1.190 62.217 61.300 -0.455 0.000 1.238 232 I CB -0.899 36.963 38.000 -0.231 0.000 1.085 232 I HN 2.503 nan 8.210 nan 0.000 0.387 233 A N 0.000 122.553 122.820 -0.445 0.000 2.254 233 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 233 A CA 0.000 51.744 52.037 -0.488 0.000 0.836 233 A CB 0.000 18.756 19.000 -0.407 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486