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 1qvv_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKVLLALTSY NDVFYSDGAK TGVFVVEALH PFNTFRKEGF EVDFVSETGK DATA SEQUENCE FGWDEHSLAK DFLNGQDETD FKNKDSDFNK TLAKIKTPKE VNADDYQIFF DATA SEQUENCE ASAGHGTLFD YPKAKDLQDI ASEIYANGGV VAAVXHGPAI FDGLTDKKTG DATA SEQUENCE RPLIEGKSIT GFTDVGETIL GVDSILKAKN LATVEDVAKK YGAKYLAPVG DATA SEQUENCE PWDDYSITDG RLVTGVNPAS AHSTAVRSID ALKN 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.590 176.600 -0.016 0.000 0.988 4 K CA 0.000 56.163 56.287 -0.207 0.000 0.838 4 K CB 0.000 32.089 32.500 -0.685 0.000 1.064 5 K N 1.485 121.950 120.400 0.108 0.000 2.208 5 K HA 0.690 5.009 4.320 -0.001 0.000 0.247 5 K C -0.768 176.040 176.600 0.347 0.000 0.953 5 K CA -1.036 55.381 56.287 0.217 0.000 0.837 5 K CB 2.484 35.037 32.500 0.089 0.000 1.131 5 K HN 0.110 nan 8.250 nan 0.000 0.431 6 V N 3.021 123.052 119.914 0.194 0.000 2.577 6 V HA 0.250 4.370 4.120 -0.001 0.000 0.303 6 V C -1.134 174.750 176.094 -0.350 0.000 1.042 6 V CA -0.937 61.253 62.300 -0.184 0.000 0.872 6 V CB 1.631 32.971 31.823 -0.806 0.000 0.998 6 V HN 0.531 nan 8.190 nan 0.000 0.423 7 L N 6.378 127.240 121.223 -0.601 0.000 2.259 7 L HA 0.561 4.900 4.340 -0.001 0.000 0.288 7 L C -0.664 175.825 176.870 -0.634 0.000 1.051 7 L CA -0.198 54.130 54.840 -0.853 0.000 0.824 7 L CB 1.062 42.391 42.059 -1.217 0.000 1.206 7 L HN 0.609 nan 8.230 nan 0.000 0.429 8 L N 6.061 126.987 121.223 -0.494 0.000 2.255 8 L HA 0.701 5.040 4.340 -0.001 0.000 0.289 8 L C 0.036 176.809 176.870 -0.162 0.000 1.046 8 L CA -0.425 54.251 54.840 -0.273 0.000 0.816 8 L CB 0.493 42.402 42.059 -0.249 0.000 1.197 8 L HN 0.717 nan 8.230 nan 0.000 0.427 9 A N 6.273 128.968 122.820 -0.208 0.000 2.340 9 A HA 0.709 5.028 4.320 -0.001 0.000 0.268 9 A C -0.647 177.046 177.584 0.183 0.000 1.100 9 A CA -0.400 51.587 52.037 -0.083 0.000 0.803 9 A CB 0.340 19.193 19.000 -0.246 0.000 1.043 9 A HN 0.782 nan 8.150 nan 0.000 0.488 10 L N 0.578 121.918 121.223 0.195 0.000 2.354 10 L HA 0.485 4.824 4.340 -0.001 0.000 0.264 10 L C 0.613 177.641 176.870 0.265 0.000 1.008 10 L CA -0.762 54.190 54.840 0.186 0.000 0.819 10 L CB 2.252 44.270 42.059 -0.068 0.000 1.339 10 L HN 0.781 nan 8.230 nan 0.000 0.420 11 T N -0.734 113.904 114.554 0.140 0.000 2.898 11 T HA 0.115 4.465 4.350 -0.001 0.000 0.301 11 T C 0.939 175.728 174.700 0.148 0.000 1.049 11 T CA 0.187 62.336 62.100 0.081 0.000 1.095 11 T CB 0.790 69.594 68.868 -0.107 0.000 0.976 11 T HN 0.786 nan 8.240 nan 0.000 0.539 12 S N 2.862 118.665 115.700 0.171 0.000 2.539 12 S HA 0.162 4.631 4.470 -0.001 0.000 0.221 12 S C 0.024 174.680 174.600 0.094 0.000 0.987 12 S CA -0.606 57.674 58.200 0.134 0.000 0.929 12 S CB -0.318 62.960 63.200 0.130 0.000 0.832 12 S HN 0.749 nan 8.310 nan 0.000 0.492 13 Y N 2.963 123.242 120.300 -0.035 0.000 2.336 13 Y HA 0.514 5.063 4.550 -0.000 0.000 0.335 13 Y C -0.105 175.694 175.900 -0.169 0.000 1.046 13 Y CA -0.509 57.513 58.100 -0.131 0.000 1.198 13 Y CB 0.570 38.912 38.460 -0.197 0.000 1.182 13 Y HN 0.330 nan 8.280 nan 0.000 0.502 14 N N 5.330 123.705 118.700 -0.541 0.000 2.653 14 N HA 0.195 4.934 4.740 -0.001 0.000 0.261 14 N C -2.338 172.866 175.510 -0.510 0.000 1.216 14 N CA -0.394 52.435 53.050 -0.369 0.000 0.784 14 N CB 0.485 38.837 38.487 -0.226 0.000 1.327 14 N HN 0.767 nan 8.380 nan 0.000 0.539 15 D N 1.439 121.533 120.400 -0.511 0.000 2.609 15 D HA 0.187 4.826 4.640 -0.001 0.000 0.239 15 D C -0.613 175.624 176.300 -0.104 0.000 1.229 15 D CA -0.379 53.405 54.000 -0.361 0.000 0.808 15 D CB 2.252 42.713 40.800 -0.564 0.000 1.448 15 D HN 0.049 nan 8.370 nan 0.000 0.433 16 V N 3.425 123.308 119.914 -0.052 0.000 2.717 16 V HA -0.029 4.091 4.120 -0.001 0.000 0.302 16 V C 0.639 176.776 176.094 0.071 0.000 1.097 16 V CA 1.190 63.501 62.300 0.019 0.000 1.262 16 V CB -0.360 31.463 31.823 0.000 0.000 0.846 16 V HN 0.607 nan 8.190 nan 0.000 0.485 17 F N 5.062 124.917 119.950 -0.158 0.000 2.347 17 F HA 0.360 4.886 4.527 -0.001 0.000 0.266 17 F C 0.757 176.336 175.800 -0.368 0.000 0.884 17 F CA -0.360 57.454 58.000 -0.311 0.000 1.123 17 F CB 0.169 38.834 39.000 -0.558 0.000 1.098 17 F HN 0.358 nan 8.300 nan 0.000 0.803 18 Y N 1.854 122.130 120.300 -0.041 0.000 2.379 18 Y HA 0.148 4.698 4.550 -0.001 0.000 0.337 18 Y C 2.043 177.889 175.900 -0.089 0.000 1.238 18 Y CA 0.396 58.413 58.100 -0.139 0.000 1.405 18 Y CB 0.516 38.885 38.460 -0.152 0.000 1.310 18 Y HN 0.162 nan 8.280 nan 0.000 0.569 19 S N -0.684 115.065 115.700 0.082 0.000 2.537 19 S HA -0.184 4.286 4.470 -0.001 0.000 0.240 19 S C 0.815 175.465 174.600 0.083 0.000 0.981 19 S CA 1.170 59.396 58.200 0.043 0.000 0.948 19 S CB -0.471 62.749 63.200 0.032 0.000 0.759 19 S HN 0.828 nan 8.310 nan 0.000 0.531 20 D N -0.337 120.154 120.400 0.151 0.000 2.349 20 D HA 0.258 4.897 4.640 -0.001 0.000 0.214 20 D C 1.380 177.752 176.300 0.120 0.000 1.063 20 D CA 0.475 54.554 54.000 0.131 0.000 0.847 20 D CB -0.460 40.438 40.800 0.164 0.000 0.933 20 D HN 0.521 nan 8.370 nan 0.000 0.513 21 G N -0.071 108.798 108.800 0.115 0.000 2.176 21 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.253 21 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.253 21 G C 0.536 175.508 174.900 0.120 0.000 0.979 21 G CA 0.111 45.263 45.100 0.087 0.000 0.641 21 G HN 0.830 nan 8.290 nan 0.000 0.530 22 A N 0.981 123.921 122.820 0.199 0.000 2.450 22 A HA 0.554 4.874 4.320 -0.001 0.000 0.255 22 A C 0.825 178.554 177.584 0.241 0.000 1.096 22 A CA 0.660 52.835 52.037 0.230 0.000 0.778 22 A CB 0.268 19.456 19.000 0.313 0.000 1.031 22 A HN 0.847 nan 8.150 nan 0.000 0.494 23 K N 2.027 122.525 120.400 0.163 0.000 2.118 23 K HA 0.474 4.793 4.320 -0.001 0.000 0.267 23 K C 0.073 176.757 176.600 0.139 0.000 0.991 23 K CA -0.411 55.942 56.287 0.110 0.000 0.916 23 K CB 1.055 33.568 32.500 0.022 0.000 1.041 23 K HN 0.490 nan 8.250 nan 0.000 0.455 24 T N -0.181 114.406 114.554 0.055 0.000 2.867 24 T HA 0.666 5.016 4.350 -0.001 0.000 0.286 24 T C 0.302 175.025 174.700 0.038 0.000 1.022 24 T CA 0.564 62.671 62.100 0.011 0.000 0.933 24 T CB 0.910 69.543 68.868 -0.391 0.000 1.280 24 T HN 0.900 nan 8.240 nan 0.000 0.566 25 G N -0.335 108.502 108.800 0.062 0.000 2.534 25 G HA2 0.205 4.164 3.960 -0.001 0.000 0.142 25 G HA3 0.205 4.164 3.960 -0.001 0.000 0.142 25 G C -1.120 173.877 174.900 0.162 0.000 1.178 25 G CA -0.138 45.021 45.100 0.099 0.000 1.037 25 G HN 0.821 nan 8.290 nan 0.000 0.474 26 V N 1.397 121.463 119.914 0.253 0.000 2.508 26 V HA 0.404 4.524 4.120 -0.001 0.000 0.281 26 V C -0.026 176.330 176.094 0.438 0.000 1.041 26 V CA 0.037 62.548 62.300 0.351 0.000 1.016 26 V CB 0.930 32.993 31.823 0.401 0.000 0.984 26 V HN 0.505 nan 8.190 nan 0.000 0.478 27 F N 5.097 125.187 119.950 0.234 0.000 2.438 27 F HA 0.233 4.760 4.527 -0.000 0.000 0.360 27 F C 1.294 177.198 175.800 0.174 0.000 1.118 27 F CA 0.131 58.225 58.000 0.156 0.000 1.164 27 F CB 0.967 40.017 39.000 0.083 0.000 1.131 27 F HN 0.374 nan 8.300 nan 0.000 0.527 28 V N 5.546 125.421 119.914 -0.064 0.000 2.222 28 V HA -0.393 3.726 4.120 -0.001 0.000 0.252 28 V C 2.201 178.286 176.094 -0.015 0.000 1.060 28 V CA 2.633 64.853 62.300 -0.133 0.000 1.027 28 V CB -1.097 30.348 31.823 -0.631 0.000 0.644 28 V HN 0.767 nan 8.190 nan 0.000 0.448 29 V N -1.844 118.028 119.914 -0.069 0.000 2.913 29 V HA -0.155 3.965 4.120 -0.001 0.000 0.260 29 V C 1.967 177.995 176.094 -0.111 0.000 1.098 29 V CA 1.889 64.013 62.300 -0.293 0.000 1.121 29 V CB -0.973 30.535 31.823 -0.526 0.000 0.714 29 V HN 0.644 nan 8.190 nan 0.000 0.487 30 E N 0.574 120.900 120.200 0.210 0.000 2.427 30 E HA 0.143 4.492 4.350 -0.001 0.000 0.196 30 E C 2.087 178.911 176.600 0.373 0.000 1.028 30 E CA 0.923 57.504 56.400 0.301 0.000 0.864 30 E CB 0.085 29.994 29.700 0.348 0.000 0.813 30 E HN 0.780 nan 8.360 nan 0.000 0.514 31 A N 0.307 123.354 122.820 0.378 0.000 1.970 31 A HA 0.047 4.367 4.320 -0.001 0.000 0.204 31 A C 1.850 179.773 177.584 0.565 0.000 1.325 31 A CA -0.096 52.267 52.037 0.542 0.000 0.767 31 A CB -0.197 19.189 19.000 0.644 0.000 0.949 31 A HN 0.178 nan 8.150 nan 0.000 0.481 32 L N 0.318 121.700 121.223 0.265 0.000 2.017 32 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 32 L C 2.184 179.191 176.870 0.229 0.000 1.073 32 L CA 2.423 57.246 54.840 -0.028 0.000 0.745 32 L CB -1.142 40.627 42.059 -0.484 0.000 0.894 32 L HN 0.586 nan 8.230 nan 0.000 0.432 33 H N -0.920 118.198 119.070 0.081 0.000 2.321 33 H HA -0.098 4.457 4.556 -0.001 0.000 0.300 33 H C -0.563 174.740 175.328 -0.041 0.000 1.087 33 H CA 1.277 57.350 56.048 0.041 0.000 1.319 33 H CB -1.110 28.694 29.762 0.071 0.000 1.379 33 H HN 0.370 nan 8.280 nan 0.000 0.501 34 P HA -0.188 nan 4.420 nan 0.000 0.216 34 P C 1.327 178.428 177.300 -0.331 0.000 1.153 34 P CA 1.127 63.910 63.100 -0.529 0.000 0.848 34 P CB -0.184 31.076 31.700 -0.732 0.000 0.787 35 F N 0.735 120.715 119.950 0.050 0.000 2.069 35 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 35 F C 1.899 177.801 175.800 0.169 0.000 1.113 35 F CA 1.602 59.757 58.000 0.258 0.000 1.214 35 F CB -0.662 38.672 39.000 0.557 0.000 0.978 35 F HN -0.171 nan 8.300 nan 0.000 0.474 36 N N 0.110 118.818 118.700 0.014 0.000 2.043 36 N HA -0.171 4.568 4.740 -0.001 0.000 0.193 36 N C 1.856 177.276 175.510 -0.150 0.000 1.037 36 N CA 2.184 55.157 53.050 -0.128 0.000 0.851 36 N CB -1.134 37.363 38.487 0.017 0.000 1.027 36 N HN 0.316 nan 8.380 nan 0.000 0.422 37 T N 1.236 115.693 114.554 -0.161 0.000 2.720 37 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 37 T C 1.636 176.208 174.700 -0.213 0.000 1.037 37 T CA 1.015 62.991 62.100 -0.207 0.000 1.144 37 T CB -0.305 68.351 68.868 -0.353 0.000 0.864 37 T HN 0.088 nan 8.240 nan 0.000 0.444 38 F N 1.526 121.373 119.950 -0.173 0.000 2.084 38 F HA 0.020 4.547 4.527 -0.001 0.000 0.296 38 F C 2.558 178.325 175.800 -0.054 0.000 1.111 38 F CA 0.743 58.636 58.000 -0.179 0.000 1.224 38 F CB -0.617 38.250 39.000 -0.221 0.000 0.991 38 F HN -0.074 nan 8.300 nan 0.000 0.471 39 R N 0.634 121.123 120.500 -0.018 0.000 2.127 39 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 39 R C 2.096 178.395 176.300 -0.002 0.000 1.134 39 R CA 1.239 57.287 56.100 -0.088 0.000 0.975 39 R CB -0.770 29.294 30.300 -0.394 0.000 0.865 39 R HN 0.226 nan 8.270 nan 0.000 0.447 40 K N 1.427 121.820 120.400 -0.011 0.000 2.026 40 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 40 K C 1.611 178.257 176.600 0.077 0.000 1.048 40 K CA 1.500 57.799 56.287 0.019 0.000 0.929 40 K CB -0.017 32.485 32.500 0.003 0.000 0.713 40 K HN -0.043 nan 8.250 nan 0.000 0.439 41 E N -0.664 119.630 120.200 0.155 0.000 2.418 41 E HA 0.026 4.375 4.350 -0.001 0.000 0.197 41 E C 0.773 177.496 176.600 0.204 0.000 1.026 41 E CA 0.995 57.530 56.400 0.225 0.000 0.862 41 E CB 0.126 30.049 29.700 0.372 0.000 0.799 41 E HN 0.584 nan 8.360 nan 0.000 0.518 42 G N 0.638 109.545 108.800 0.179 0.000 2.145 42 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.176 42 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.176 42 G C -0.228 174.653 174.900 -0.033 0.000 1.013 42 G CA -0.430 44.695 45.100 0.040 0.000 0.689 42 G HN 0.105 nan 8.290 nan 0.000 0.506 43 F N 0.639 120.602 119.950 0.022 0.000 2.399 43 F HA 0.652 5.178 4.527 -0.001 0.000 0.328 43 F C 0.862 176.659 175.800 -0.004 0.000 1.084 43 F CA -0.784 57.221 58.000 0.008 0.000 1.053 43 F CB 1.234 40.238 39.000 0.007 0.000 1.209 43 F HN 0.059 nan 8.300 nan 0.000 0.502 44 E N 0.668 120.965 120.200 0.163 0.000 2.231 44 E HA 0.544 4.893 4.350 -0.001 0.000 0.277 44 E C -1.398 175.268 176.600 0.110 0.000 0.999 44 E CA -0.614 55.855 56.400 0.116 0.000 0.827 44 E CB 1.821 31.569 29.700 0.081 0.000 1.101 44 E HN 0.276 nan 8.360 nan 0.000 0.393 45 V N 3.631 123.605 119.914 0.101 0.000 2.448 45 V HA 0.250 4.370 4.120 -0.001 0.000 0.295 45 V C -0.809 175.245 176.094 -0.067 0.000 1.025 45 V CA -0.796 61.492 62.300 -0.020 0.000 0.859 45 V CB 1.841 33.687 31.823 0.039 0.000 0.988 45 V HN 0.633 nan 8.190 nan 0.000 0.431 46 D N 3.833 124.142 120.400 -0.152 0.000 2.425 46 D HA 0.469 5.109 4.640 -0.001 0.000 0.240 46 D C -0.574 175.571 176.300 -0.259 0.000 1.080 46 D CA -0.119 53.828 54.000 -0.089 0.000 0.836 46 D CB 1.602 42.453 40.800 0.085 0.000 1.125 46 D HN 0.224 nan 8.370 nan 0.000 0.525 47 F N 1.090 120.991 119.950 -0.082 0.000 2.389 47 F HA 0.413 4.940 4.527 -0.001 0.000 0.337 47 F C 0.715 176.431 175.800 -0.141 0.000 1.112 47 F CA -0.379 57.530 58.000 -0.151 0.000 1.192 47 F CB 1.207 40.065 39.000 -0.238 0.000 1.185 47 F HN -0.045 nan 8.300 nan 0.000 0.552 48 V N 1.788 121.728 119.914 0.043 0.000 3.012 48 V HA 0.756 4.876 4.120 -0.001 0.000 0.307 48 V C -1.227 174.877 176.094 0.017 0.000 1.166 48 V CA -0.286 62.016 62.300 0.004 0.000 0.974 48 V CB 2.337 34.130 31.823 -0.049 0.000 1.040 48 V HN 0.847 nan 8.190 nan 0.000 0.428 49 S N 3.401 119.124 115.700 0.039 0.000 2.564 49 S HA 0.485 4.954 4.470 -0.001 0.000 0.274 49 S C 0.441 175.090 174.600 0.082 0.000 1.124 49 S CA -0.374 57.872 58.200 0.075 0.000 0.869 49 S CB 2.077 65.324 63.200 0.077 0.000 1.105 49 S HN 0.817 nan 8.310 nan 0.000 0.472 50 E N 1.480 121.746 120.200 0.111 0.000 2.097 50 E HA -0.126 4.223 4.350 -0.001 0.000 0.196 50 E C 1.643 178.287 176.600 0.074 0.000 1.000 50 E CA 2.248 58.705 56.400 0.096 0.000 0.804 50 E CB -0.321 29.454 29.700 0.125 0.000 0.740 50 E HN 0.852 nan 8.360 nan 0.000 0.454 51 T N -4.687 109.910 114.554 0.071 0.000 3.054 51 T HA 0.383 4.733 4.350 -0.001 0.000 0.255 51 T C 1.343 176.068 174.700 0.041 0.000 1.035 51 T CA 0.739 62.868 62.100 0.048 0.000 0.941 51 T CB 0.904 69.794 68.868 0.036 0.000 1.026 51 T HN 0.216 nan 8.240 nan 0.000 0.533 52 G N 1.263 110.096 108.800 0.054 0.000 2.199 52 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 52 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 52 G C -0.048 174.894 174.900 0.071 0.000 0.982 52 G CA 0.256 45.387 45.100 0.053 0.000 0.632 52 G HN 0.685 nan 8.290 nan 0.000 0.529 53 K N -0.582 119.859 120.400 0.070 0.000 2.295 53 K HA 0.846 5.166 4.320 -0.001 0.000 0.239 53 K C -0.392 176.295 176.600 0.145 0.000 0.991 53 K CA -0.613 55.708 56.287 0.057 0.000 0.845 53 K CB 1.753 34.225 32.500 -0.045 0.000 1.197 53 K HN 0.660 nan 8.250 nan 0.000 0.441 54 F N -2.461 117.367 119.950 -0.205 0.000 2.807 54 F HA 0.697 5.224 4.527 -0.001 0.000 0.316 54 F C -0.983 174.604 175.800 -0.355 0.000 1.162 54 F CA -0.948 56.902 58.000 -0.252 0.000 0.910 54 F CB 0.863 39.689 39.000 -0.290 0.000 1.314 54 F HN 0.565 nan 8.300 nan 0.000 0.454 55 G N -0.598 107.968 108.800 -0.390 0.000 2.725 55 G HA2 0.545 4.504 3.960 -0.001 0.000 0.288 55 G HA3 0.545 4.504 3.960 -0.001 0.000 0.288 55 G C -2.542 172.209 174.900 -0.249 0.000 1.399 55 G CA -1.066 43.720 45.100 -0.523 0.000 0.859 55 G HN 0.787 nan 8.290 nan 0.000 0.479 56 W N 0.018 121.338 121.300 0.034 0.000 2.449 56 W HA 0.390 5.049 4.660 -0.001 0.000 0.331 56 W C 0.134 176.671 176.519 0.030 0.000 1.119 56 W CA -0.701 56.699 57.345 0.091 0.000 1.240 56 W CB 1.433 30.966 29.460 0.122 0.000 1.251 56 W HN 0.339 nan 8.180 nan 0.000 0.576 57 D N 2.671 123.249 120.400 0.297 0.000 2.338 57 D HA -0.031 4.609 4.640 -0.001 0.000 0.255 57 D C 0.807 177.164 176.300 0.095 0.000 1.237 57 D CA 0.374 54.472 54.000 0.163 0.000 0.883 57 D CB 0.852 41.733 40.800 0.135 0.000 1.087 57 D HN 0.574 nan 8.370 nan 0.000 0.485 58 E N 2.451 122.737 120.200 0.144 0.000 2.171 58 E HA -0.228 4.121 4.350 -0.001 0.000 0.197 58 E C 1.320 177.972 176.600 0.087 0.000 0.997 58 E CA 1.041 57.511 56.400 0.117 0.000 0.810 58 E CB 0.019 29.813 29.700 0.156 0.000 0.738 58 E HN 0.710 nan 8.360 nan 0.000 0.467 59 H N -0.298 118.691 119.070 -0.135 0.000 2.423 59 H HA -0.050 4.505 4.556 -0.001 0.000 0.297 59 H C 2.419 177.541 175.328 -0.343 0.000 1.075 59 H CA 1.037 56.920 56.048 -0.274 0.000 1.342 59 H CB 0.176 29.636 29.762 -0.504 0.000 1.395 59 H HN 0.154 nan 8.280 nan 0.000 0.530 60 S N 0.607 116.044 115.700 -0.438 0.000 2.603 60 S HA -0.007 4.462 4.470 -0.001 0.000 0.229 60 S C 1.696 175.983 174.600 -0.521 0.000 0.972 60 S CA 0.264 57.904 58.200 -0.933 0.000 0.935 60 S CB -0.316 61.745 63.200 -1.899 0.000 0.769 60 S HN 0.306 nan 8.310 nan 0.000 0.536 61 L N 0.895 121.915 121.223 -0.337 0.000 2.567 61 L HA 0.389 4.729 4.340 -0.001 0.000 0.225 61 L C 1.404 178.150 176.870 -0.207 0.000 1.119 61 L CA -0.014 54.619 54.840 -0.346 0.000 0.871 61 L CB -0.470 41.440 42.059 -0.247 0.000 1.036 61 L HN 0.344 nan 8.230 nan 0.000 0.459 62 A N 0.172 122.933 122.820 -0.098 0.000 2.445 62 A HA 0.058 4.378 4.320 -0.001 0.000 0.242 62 A C 1.331 178.881 177.584 -0.056 0.000 1.075 62 A CA -0.209 51.800 52.037 -0.046 0.000 0.777 62 A CB 0.528 19.532 19.000 0.007 0.000 1.013 62 A HN 0.110 nan 8.150 nan 0.000 0.493 63 K N 0.973 121.319 120.400 -0.090 0.000 2.127 63 K HA -0.214 4.106 4.320 -0.001 0.000 0.212 63 K C 1.144 177.647 176.600 -0.162 0.000 1.050 63 K CA 2.620 58.839 56.287 -0.113 0.000 0.929 63 K CB -0.189 32.251 32.500 -0.100 0.000 0.715 63 K HN 0.789 nan 8.250 nan 0.000 0.457 64 D N -1.312 118.946 120.400 -0.236 0.000 2.263 64 D HA -0.141 4.499 4.640 -0.001 0.000 0.208 64 D C 1.100 176.982 176.300 -0.695 0.000 0.971 64 D CA 1.073 54.783 54.000 -0.484 0.000 0.867 64 D CB 0.020 40.427 40.800 -0.654 0.000 0.929 64 D HN 0.294 nan 8.370 nan 0.000 0.492 65 F N -0.576 119.325 119.950 -0.082 0.000 2.724 65 F HA 0.232 4.758 4.527 -0.001 0.000 0.306 65 F C 0.436 176.152 175.800 -0.140 0.000 1.100 65 F CA -0.374 57.595 58.000 -0.052 0.000 1.255 65 F CB 0.749 39.735 39.000 -0.023 0.000 1.072 65 F HN -0.204 nan 8.300 nan 0.000 0.589 66 L N 2.015 123.191 121.223 -0.078 0.000 2.457 66 L HA 0.471 4.811 4.340 -0.001 0.000 0.266 66 L C -0.957 175.825 176.870 -0.147 0.000 0.979 66 L CA -0.481 54.248 54.840 -0.186 0.000 0.857 66 L CB 0.587 42.411 42.059 -0.393 0.000 1.213 66 L HN 0.250 nan 8.230 nan 0.000 0.418 67 N N 2.796 121.438 118.700 -0.097 0.000 3.116 67 N HA 0.838 5.577 4.740 -0.001 0.000 0.244 67 N C -0.027 175.460 175.510 -0.039 0.000 1.485 67 N CA -0.241 52.767 53.050 -0.070 0.000 0.884 67 N CB 0.641 39.084 38.487 -0.074 0.000 1.415 67 N HN 0.843 nan 8.380 nan 0.000 0.524 68 G N 0.144 108.926 108.800 -0.031 0.000 2.569 68 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.259 68 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.259 68 G C 0.536 175.432 174.900 -0.007 0.000 1.263 68 G CA 0.910 45.999 45.100 -0.019 0.000 0.928 68 G HN 0.923 nan 8.290 nan 0.000 0.572 69 Q N -0.334 119.464 119.800 -0.004 0.000 2.181 69 Q HA -0.063 4.277 4.340 -0.001 0.000 0.205 69 Q C 2.139 178.149 176.000 0.017 0.000 0.980 69 Q CA 2.748 58.556 55.803 0.008 0.000 0.862 69 Q CB -0.442 28.298 28.738 0.003 0.000 0.905 69 Q HN 0.611 nan 8.270 nan 0.000 0.429 70 D N -0.059 120.346 120.400 0.009 0.000 2.092 70 D HA -0.202 4.438 4.640 -0.001 0.000 0.193 70 D C 1.589 177.885 176.300 -0.006 0.000 0.994 70 D CA 1.495 55.492 54.000 -0.005 0.000 0.828 70 D CB -0.218 40.584 40.800 0.002 0.000 0.963 70 D HN 0.529 nan 8.370 nan 0.000 0.450 71 E N -0.124 120.068 120.200 -0.013 0.000 2.110 71 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 71 E C 1.758 178.419 176.600 0.103 0.000 0.988 71 E CA 1.239 57.649 56.400 0.017 0.000 0.804 71 E CB 0.162 29.846 29.700 -0.025 0.000 0.745 71 E HN 0.129 nan 8.360 nan 0.000 0.458 72 T N 1.271 115.863 114.554 0.064 0.000 2.708 72 T HA -0.150 4.199 4.350 -0.001 0.000 0.266 72 T C 1.229 175.985 174.700 0.092 0.000 1.037 72 T CA 1.467 63.608 62.100 0.068 0.000 1.146 72 T CB -0.303 68.592 68.868 0.045 0.000 0.865 72 T HN 0.220 nan 8.240 nan 0.000 0.435 73 D N 0.265 120.721 120.400 0.095 0.000 2.178 73 D HA -0.021 4.618 4.640 -0.001 0.000 0.202 73 D C 1.745 178.144 176.300 0.164 0.000 0.974 73 D CA 0.623 54.695 54.000 0.120 0.000 0.841 73 D CB -0.338 40.518 40.800 0.093 0.000 0.953 73 D HN 0.331 nan 8.370 nan 0.000 0.478 74 F N 1.845 121.792 119.950 -0.006 0.000 2.113 74 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 74 F C 2.185 178.018 175.800 0.054 0.000 1.103 74 F CA 1.349 59.355 58.000 0.011 0.000 1.248 74 F CB 0.108 39.027 39.000 -0.135 0.000 0.999 74 F HN -0.247 nan 8.300 nan 0.000 0.475 75 K N 0.069 120.552 120.400 0.139 0.000 2.155 75 K HA -0.152 4.168 4.320 -0.001 0.000 0.203 75 K C 0.534 177.137 176.600 0.004 0.000 1.052 75 K CA 0.659 56.974 56.287 0.046 0.000 0.948 75 K CB -0.393 32.172 32.500 0.109 0.000 0.728 75 K HN 0.264 nan 8.250 nan 0.000 0.448 76 N N 1.570 120.292 118.700 0.037 0.000 2.399 76 N HA -0.038 4.701 4.740 -0.001 0.000 0.259 76 N C 0.810 176.337 175.510 0.029 0.000 1.160 76 N CA -0.236 52.836 53.050 0.037 0.000 0.946 76 N CB 0.593 39.116 38.487 0.059 0.000 1.156 76 N HN 0.120 nan 8.380 nan 0.000 0.489 77 K N 2.654 123.058 120.400 0.007 0.000 2.211 77 K HA -0.136 4.184 4.320 -0.001 0.000 0.204 77 K C -0.003 176.612 176.600 0.025 0.000 1.047 77 K CA 1.130 57.417 56.287 -0.001 0.000 0.935 77 K CB 0.227 32.720 32.500 -0.011 0.000 0.728 77 K HN 0.488 nan 8.250 nan 0.000 0.452 78 D N 1.960 122.384 120.400 0.041 0.000 2.340 78 D HA -0.017 4.622 4.640 -0.001 0.000 0.220 78 D C 0.176 176.528 176.300 0.088 0.000 1.039 78 D CA 0.306 54.339 54.000 0.055 0.000 0.866 78 D CB 0.335 41.164 40.800 0.048 0.000 0.913 78 D HN 0.368 nan 8.370 nan 0.000 0.523 79 S N 0.549 116.314 115.700 0.108 0.000 2.573 79 S HA -0.061 4.408 4.470 -0.001 0.000 0.277 79 S C 1.129 175.854 174.600 0.208 0.000 1.346 79 S CA -0.493 57.807 58.200 0.167 0.000 1.034 79 S CB 1.992 65.315 63.200 0.205 0.000 0.879 79 S HN -0.100 nan 8.310 nan 0.000 0.528 80 D N 0.887 121.460 120.400 0.288 0.000 2.144 80 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 80 D C 1.379 177.923 176.300 0.405 0.000 0.984 80 D CA 1.049 55.268 54.000 0.366 0.000 0.834 80 D CB -0.345 40.722 40.800 0.445 0.000 0.955 80 D HN 0.610 nan 8.370 nan 0.000 0.465 81 F N 1.483 121.560 119.950 0.212 0.000 2.069 81 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 81 F C 2.071 177.749 175.800 -0.203 0.000 1.113 81 F CA 1.570 59.396 58.000 -0.291 0.000 1.214 81 F CB -0.545 38.413 39.000 -0.071 0.000 0.978 81 F HN -0.059 nan 8.300 nan 0.000 0.474 82 N N 0.684 119.390 118.700 0.010 0.000 2.166 82 N HA -0.165 4.575 4.740 -0.001 0.000 0.186 82 N C 1.762 177.208 175.510 -0.107 0.000 1.019 82 N CA 1.468 54.447 53.050 -0.118 0.000 0.856 82 N CB -0.355 38.130 38.487 -0.002 0.000 0.993 82 N HN 0.390 nan 8.380 nan 0.000 0.426 83 K N -0.053 120.343 120.400 -0.007 0.000 2.148 83 K HA 0.001 4.321 4.320 -0.001 0.000 0.204 83 K C 1.917 178.527 176.600 0.016 0.000 1.050 83 K CA 1.186 57.486 56.287 0.021 0.000 0.942 83 K CB -0.015 32.531 32.500 0.077 0.000 0.724 83 K HN 0.136 nan 8.250 nan 0.000 0.446 84 T N 1.343 115.904 114.554 0.013 0.000 2.896 84 T HA 0.017 4.367 4.350 -0.001 0.000 0.263 84 T C 1.738 176.450 174.700 0.020 0.000 1.050 84 T CA 0.642 62.797 62.100 0.092 0.000 1.140 84 T CB -0.034 68.971 68.868 0.229 0.000 0.877 84 T HN 0.081 nan 8.240 nan 0.000 0.457 85 L N 0.924 121.948 121.223 -0.332 0.000 2.131 85 L HA -0.060 4.279 4.340 -0.001 0.000 0.210 85 L C 2.943 179.688 176.870 -0.209 0.000 1.092 85 L CA 0.993 55.484 54.840 -0.581 0.000 0.759 85 L CB -0.565 40.986 42.059 -0.848 0.000 0.903 85 L HN 0.256 nan 8.230 nan 0.000 0.435 86 A N 0.063 122.813 122.820 -0.117 0.000 2.070 86 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 86 A C 1.855 179.435 177.584 -0.008 0.000 1.159 86 A CA 1.264 53.274 52.037 -0.045 0.000 0.656 86 A CB -0.263 18.716 19.000 -0.034 0.000 0.800 86 A HN 0.369 nan 8.150 nan 0.000 0.453 87 K N -0.350 120.057 120.400 0.012 0.000 2.500 87 K HA 0.251 4.570 4.320 -0.001 0.000 0.206 87 K C -0.095 176.541 176.600 0.060 0.000 1.034 87 K CA -0.497 55.816 56.287 0.044 0.000 1.179 87 K CB -0.182 32.358 32.500 0.067 0.000 0.884 87 K HN 0.461 nan 8.250 nan 0.000 0.493 88 I N 2.220 122.814 120.570 0.039 0.000 2.845 88 I HA -0.173 3.997 4.170 -0.001 0.000 0.296 88 I C -0.220 175.928 176.117 0.052 0.000 1.216 88 I CA 0.773 62.099 61.300 0.044 0.000 1.438 88 I CB 0.317 38.321 38.000 0.006 0.000 1.342 88 I HN 0.088 nan 8.210 nan 0.000 0.577 89 K N 4.782 125.216 120.400 0.056 0.000 2.211 89 K HA 0.583 4.903 4.320 -0.001 0.000 0.237 89 K C -0.322 176.306 176.600 0.047 0.000 1.002 89 K CA -0.730 55.589 56.287 0.053 0.000 0.885 89 K CB 1.368 33.906 32.500 0.064 0.000 1.136 89 K HN 0.707 nan 8.250 nan 0.000 0.448 90 T N -2.359 112.223 114.554 0.048 0.000 2.945 90 T HA 0.257 4.606 4.350 -0.001 0.000 0.286 90 T C -2.161 172.570 174.700 0.052 0.000 1.025 90 T CA -2.147 59.981 62.100 0.047 0.000 1.039 90 T CB 1.576 70.468 68.868 0.041 0.000 1.068 90 T HN 0.140 nan 8.240 nan 0.000 0.497 91 P HA -0.139 nan 4.420 nan 0.000 0.215 91 P C 1.438 178.774 177.300 0.061 0.000 1.163 91 P CA 1.409 64.545 63.100 0.060 0.000 0.894 91 P CB 0.038 31.771 31.700 0.055 0.000 0.791 92 K N -0.209 120.221 120.400 0.050 0.000 2.089 92 K HA -0.211 4.108 4.320 -0.001 0.000 0.210 92 K C 1.663 178.294 176.600 0.052 0.000 1.048 92 K CA 1.633 57.948 56.287 0.046 0.000 0.926 92 K CB -0.469 32.053 32.500 0.037 0.000 0.714 92 K HN 0.379 nan 8.250 nan 0.000 0.448 93 E N 0.505 120.739 120.200 0.055 0.000 2.485 93 E HA -0.001 4.349 4.350 -0.001 0.000 0.194 93 E C -0.391 176.260 176.600 0.084 0.000 1.098 93 E CA -0.030 56.406 56.400 0.060 0.000 0.878 93 E CB 0.308 30.040 29.700 0.054 0.000 0.939 93 E HN -0.028 nan 8.360 nan 0.000 0.503 94 V N 1.574 121.548 119.914 0.101 0.000 2.581 94 V HA 0.168 4.288 4.120 -0.001 0.000 0.303 94 V C -0.314 175.870 176.094 0.149 0.000 1.041 94 V CA -0.851 61.545 62.300 0.159 0.000 0.907 94 V CB 1.812 33.741 31.823 0.176 0.000 0.994 94 V HN 0.149 nan 8.190 nan 0.000 0.442 95 N N 2.776 121.579 118.700 0.171 0.000 2.626 95 N HA 0.389 5.128 4.740 -0.001 0.000 0.242 95 N C 1.034 176.631 175.510 0.144 0.000 1.005 95 N CA 0.143 53.253 53.050 0.100 0.000 0.905 95 N CB 1.431 39.928 38.487 0.017 0.000 1.128 95 N HN 0.804 nan 8.380 nan 0.000 0.512 96 A N 2.808 125.745 122.820 0.196 0.000 1.971 96 A HA -0.246 4.073 4.320 -0.001 0.000 0.222 96 A C 1.530 179.218 177.584 0.174 0.000 1.182 96 A CA 1.703 53.895 52.037 0.259 0.000 0.649 96 A CB -0.324 18.773 19.000 0.161 0.000 0.818 96 A HN 0.724 nan 8.150 nan 0.000 0.458 97 D N -0.020 120.415 120.400 0.057 0.000 2.351 97 D HA -0.072 4.567 4.640 -0.001 0.000 0.216 97 D C 0.682 176.929 176.300 -0.088 0.000 0.968 97 D CA 0.993 54.992 54.000 -0.000 0.000 0.899 97 D CB -0.230 40.563 40.800 -0.013 0.000 0.907 97 D HN 0.461 nan 8.370 nan 0.000 0.514 98 D N -1.071 119.179 120.400 -0.251 0.000 2.349 98 D HA -0.023 4.616 4.640 -0.001 0.000 0.215 98 D C -0.126 175.807 176.300 -0.613 0.000 1.016 98 D CA 0.260 53.955 54.000 -0.507 0.000 0.870 98 D CB 0.193 40.542 40.800 -0.752 0.000 0.917 98 D HN 0.288 nan 8.370 nan 0.000 0.524 99 Y N 0.056 120.383 120.300 0.044 0.000 2.429 99 Y HA 0.327 4.877 4.550 -0.001 0.000 0.342 99 Y C 1.159 177.101 175.900 0.071 0.000 1.004 99 Y CA -0.840 57.292 58.100 0.054 0.000 1.075 99 Y CB 1.451 39.945 38.460 0.057 0.000 1.214 99 Y HN -0.379 nan 8.280 nan 0.000 0.455 100 Q N 1.313 121.259 119.800 0.243 0.000 2.339 100 Q HA 0.331 4.670 4.340 -0.001 0.000 0.205 100 Q C -0.378 175.731 176.000 0.180 0.000 0.925 100 Q CA 0.762 56.679 55.803 0.190 0.000 0.898 100 Q CB 0.846 29.716 28.738 0.221 0.000 1.013 100 Q HN 0.575 nan 8.270 nan 0.000 0.504 101 I N -0.023 120.643 120.570 0.160 0.000 2.608 101 I HA 0.343 4.513 4.170 -0.001 0.000 0.295 101 I C -1.357 174.825 176.117 0.110 0.000 1.049 101 I CA -1.136 60.224 61.300 0.099 0.000 1.063 101 I CB 2.052 40.000 38.000 -0.087 0.000 1.248 101 I HN -0.060 nan 8.210 nan 0.000 0.424 102 F N 6.850 126.824 119.950 0.040 0.000 2.445 102 F HA 0.503 5.029 4.527 -0.001 0.000 0.348 102 F C -1.481 174.387 175.800 0.114 0.000 1.125 102 F CA -0.616 57.393 58.000 0.014 0.000 0.983 102 F CB 1.001 40.017 39.000 0.027 0.000 1.198 102 F HN 0.258 nan 8.300 nan 0.000 0.436 103 F N 5.628 125.383 119.950 -0.325 0.000 2.449 103 F HA 0.737 5.264 4.527 -0.001 0.000 0.342 103 F C -0.610 175.083 175.800 -0.178 0.000 1.127 103 F CA -0.682 57.279 58.000 -0.064 0.000 0.975 103 F CB 1.249 40.336 39.000 0.144 0.000 1.146 103 F HN 0.560 nan 8.300 nan 0.000 0.444 104 A N 4.924 127.595 122.820 -0.248 0.000 2.253 104 A HA 0.537 4.857 4.320 -0.001 0.000 0.316 104 A C -0.145 177.477 177.584 0.063 0.000 1.327 104 A CA -0.270 51.747 52.037 -0.033 0.000 0.917 104 A CB -0.030 18.991 19.000 0.036 0.000 1.162 104 A HN 0.820 nan 8.150 nan 0.000 0.535 105 S N 2.174 118.077 115.700 0.340 0.000 2.624 105 S HA 0.815 5.285 4.470 -0.001 0.000 0.263 105 S C 0.493 175.234 174.600 0.236 0.000 1.287 105 S CA 0.085 58.517 58.200 0.386 0.000 0.990 105 S CB 1.415 64.886 63.200 0.453 0.000 0.950 105 S HN 1.691 nan 8.310 nan 0.000 0.561 106 A N 0.410 123.335 122.820 0.176 0.000 3.969 106 A HA 1.030 5.350 4.320 -0.001 0.000 0.168 106 A C 0.500 178.127 177.584 0.071 0.000 0.806 106 A CA -0.487 51.568 52.037 0.030 0.000 0.871 106 A CB 0.253 19.259 19.000 0.009 0.000 1.498 106 A HN 2.487 nan 8.150 nan 0.000 0.779 107 G N -2.866 105.947 108.800 0.022 0.000 2.402 107 G HA2 0.209 4.169 3.960 -0.001 0.000 0.666 107 G HA3 0.209 4.169 3.960 -0.001 0.000 0.666 107 G C -0.268 174.513 174.900 -0.198 0.000 1.402 107 G CA 0.193 45.340 45.100 0.078 0.000 0.920 107 G HN 1.013 nan 8.290 nan 0.000 0.651 108 H N 0.386 119.245 119.070 -0.352 0.000 2.539 108 H HA -0.030 4.526 4.556 -0.001 0.000 0.292 108 H C 2.603 177.617 175.328 -0.523 0.000 1.069 108 H CA 2.751 58.353 56.048 -0.744 0.000 1.244 108 H CB 0.270 29.355 29.762 -1.128 0.000 1.365 108 H HN 0.722 nan 8.280 nan 0.000 0.575 109 G N -0.435 108.234 108.800 -0.218 0.000 2.408 109 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 109 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 109 G C 1.890 176.743 174.900 -0.078 0.000 1.150 109 G CA 1.149 46.205 45.100 -0.074 0.000 0.776 109 G HN 0.539 nan 8.290 nan 0.000 0.542 110 T N 0.391 114.758 114.554 -0.312 0.000 2.822 110 T HA -0.076 4.274 4.350 -0.001 0.000 0.270 110 T C 2.258 176.795 174.700 -0.271 0.000 1.064 110 T CA 0.947 62.693 62.100 -0.591 0.000 1.131 110 T CB -0.360 67.895 68.868 -1.022 0.000 0.858 110 T HN 0.216 nan 8.240 nan 0.000 0.483 111 L N -1.040 120.022 121.223 -0.267 0.000 2.549 111 L HA 0.117 4.457 4.340 -0.001 0.000 0.229 111 L C 1.873 178.494 176.870 -0.416 0.000 1.158 111 L CA 0.801 55.447 54.840 -0.324 0.000 0.842 111 L CB -0.558 41.220 42.059 -0.468 0.000 0.952 111 L HN 0.237 nan 8.230 nan 0.000 0.452 112 F N -0.093 119.684 119.950 -0.288 0.000 2.453 112 F HA -0.038 4.489 4.527 -0.000 0.000 0.284 112 F C 2.243 178.003 175.800 -0.067 0.000 1.065 112 F CA 0.522 58.363 58.000 -0.266 0.000 1.411 112 F CB -0.041 38.573 39.000 -0.643 0.000 1.131 112 F HN 0.146 nan 8.300 nan 0.000 0.582 113 D N -1.960 118.562 120.400 0.203 0.000 2.431 113 D HA -0.086 4.553 4.640 -0.001 0.000 0.227 113 D C 1.783 178.247 176.300 0.274 0.000 1.030 113 D CA 0.583 54.721 54.000 0.230 0.000 0.897 113 D CB -1.078 39.877 40.800 0.257 0.000 1.058 113 D HN 0.079 nan 8.370 nan 0.000 0.500 114 Y N 1.665 121.991 120.300 0.044 0.000 2.139 114 Y HA -0.049 4.500 4.550 -0.001 0.000 0.282 114 Y C -0.504 175.401 175.900 0.008 0.000 1.179 114 Y CA 0.844 58.956 58.100 0.021 0.000 1.161 114 Y CB -1.801 36.652 38.460 -0.012 0.000 0.970 114 Y HN 0.169 nan 8.280 nan 0.000 0.511 115 P HA -0.092 nan 4.420 nan 0.000 0.221 115 P C 0.741 178.079 177.300 0.063 0.000 1.150 115 P CA 1.940 65.091 63.100 0.085 0.000 0.800 115 P CB 0.036 31.777 31.700 0.068 0.000 0.787 116 K N -1.040 119.406 120.400 0.077 0.000 2.373 116 K HA 0.329 4.648 4.320 -0.001 0.000 0.202 116 K C 0.550 177.184 176.600 0.057 0.000 1.025 116 K CA -0.202 56.122 56.287 0.062 0.000 1.115 116 K CB 0.479 33.020 32.500 0.070 0.000 0.858 116 K HN -0.066 nan 8.250 nan 0.000 0.525 117 A N 1.633 124.486 122.820 0.055 0.000 3.063 117 A HA 0.095 4.414 4.320 -0.001 0.000 0.263 117 A C 0.828 178.414 177.584 0.003 0.000 1.736 117 A CA -0.060 51.999 52.037 0.038 0.000 1.408 117 A CB -0.136 18.883 19.000 0.031 0.000 1.108 117 A HN 0.005 nan 8.150 nan 0.000 0.621 118 K N 1.382 121.786 120.400 0.007 0.000 2.044 118 K HA -0.209 4.111 4.320 -0.001 0.000 0.210 118 K C 1.468 178.061 176.600 -0.012 0.000 1.049 118 K CA 2.239 58.521 56.287 -0.009 0.000 0.927 118 K CB -0.203 32.297 32.500 -0.000 0.000 0.713 118 K HN 0.790 nan 8.250 nan 0.000 0.443 119 D N 0.222 120.626 120.400 0.007 0.000 2.123 119 D HA -0.201 4.438 4.640 -0.001 0.000 0.196 119 D C 1.840 178.148 176.300 0.013 0.000 0.992 119 D CA 1.195 55.204 54.000 0.015 0.000 0.833 119 D CB -0.663 40.155 40.800 0.030 0.000 0.954 119 D HN 0.191 nan 8.370 nan 0.000 0.455 120 L N -0.290 120.942 121.223 0.015 0.000 2.093 120 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 120 L C 2.696 179.519 176.870 -0.079 0.000 1.085 120 L CA 1.276 56.137 54.840 0.036 0.000 0.755 120 L CB -0.483 41.596 42.059 0.033 0.000 0.904 120 L HN 0.056 nan 8.230 nan 0.000 0.435 121 Q N -0.368 119.368 119.800 -0.107 0.000 2.119 121 Q HA -0.182 4.157 4.340 -0.001 0.000 0.201 121 Q C 1.703 177.607 176.000 -0.159 0.000 0.972 121 Q CA 1.239 56.941 55.803 -0.168 0.000 0.847 121 Q CB -0.069 28.599 28.738 -0.115 0.000 0.903 121 Q HN 0.492 nan 8.270 nan 0.000 0.433 122 D N 0.890 121.236 120.400 -0.090 0.000 2.097 122 D HA -0.116 4.523 4.640 -0.001 0.000 0.195 122 D C 1.943 178.205 176.300 -0.064 0.000 0.989 122 D CA 0.963 54.926 54.000 -0.063 0.000 0.827 122 D CB -0.099 40.687 40.800 -0.024 0.000 0.966 122 D HN 0.242 nan 8.370 nan 0.000 0.456 123 I N 1.451 121.992 120.570 -0.048 0.000 2.142 123 I HA -0.274 3.896 4.170 -0.001 0.000 0.240 123 I C 2.613 178.658 176.117 -0.119 0.000 1.078 123 I CA 1.130 62.429 61.300 -0.002 0.000 1.343 123 I CB -0.329 37.734 38.000 0.105 0.000 1.046 123 I HN -0.085 nan 8.210 nan 0.000 0.405 124 A N -0.062 122.492 122.820 -0.444 0.000 1.883 124 A HA -0.288 4.031 4.320 -0.001 0.000 0.217 124 A C 2.510 179.903 177.584 -0.319 0.000 1.186 124 A CA 2.467 54.004 52.037 -0.833 0.000 0.624 124 A CB -0.990 17.232 19.000 -1.297 0.000 0.822 124 A HN 0.418 nan 8.150 nan 0.000 0.444 125 S N -0.814 114.753 115.700 -0.221 0.000 2.383 125 S HA -0.217 4.253 4.470 -0.001 0.000 0.229 125 S C 2.045 176.647 174.600 0.004 0.000 1.030 125 S CA 1.911 60.050 58.200 -0.102 0.000 1.002 125 S CB -0.314 62.824 63.200 -0.103 0.000 0.829 125 S HN 0.630 nan 8.310 nan 0.000 0.467 126 E N 1.232 121.429 120.200 -0.005 0.000 2.047 126 E HA -0.036 4.314 4.350 -0.001 0.000 0.191 126 E C 1.839 178.477 176.600 0.064 0.000 0.987 126 E CA 1.545 57.966 56.400 0.034 0.000 0.799 126 E CB -0.556 29.166 29.700 0.037 0.000 0.752 126 E HN 0.664 nan 8.360 nan 0.000 0.449 127 I N -0.058 120.560 120.570 0.080 0.000 2.264 127 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 127 I C 2.098 178.276 176.117 0.102 0.000 1.111 127 I CA 1.408 62.778 61.300 0.117 0.000 1.382 127 I CB -0.364 37.745 38.000 0.182 0.000 1.060 127 I HN 0.218 nan 8.210 nan 0.000 0.418 128 Y N 1.398 121.684 120.300 -0.022 0.000 2.293 128 Y HA -0.204 4.346 4.550 -0.001 0.000 0.291 128 Y C 2.505 178.392 175.900 -0.022 0.000 1.137 128 Y CA 1.280 59.363 58.100 -0.028 0.000 1.202 128 Y CB -0.130 38.288 38.460 -0.071 0.000 0.990 128 Y HN 0.113 nan 8.280 nan 0.000 0.537 129 A N 0.377 123.263 122.820 0.110 0.000 1.930 129 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 129 A C 1.747 179.317 177.584 -0.022 0.000 1.175 129 A CA 1.687 53.752 52.037 0.045 0.000 0.627 129 A CB -0.610 18.423 19.000 0.054 0.000 0.815 129 A HN 0.560 nan 8.150 nan 0.000 0.443 130 N N -0.344 118.349 118.700 -0.012 0.000 2.515 130 N HA 0.118 4.857 4.740 -0.001 0.000 0.191 130 N C 1.016 176.497 175.510 -0.048 0.000 1.182 130 N CA 1.030 54.069 53.050 -0.018 0.000 0.879 130 N CB 0.207 38.700 38.487 0.009 0.000 0.984 130 N HN 0.702 nan 8.380 nan 0.000 0.453 131 G N -0.479 108.253 108.800 -0.113 0.000 2.131 131 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.223 131 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.223 131 G C 0.531 175.359 174.900 -0.119 0.000 0.990 131 G CA -0.039 44.970 45.100 -0.151 0.000 0.671 131 G HN 0.614 nan 8.290 nan 0.000 0.521 132 G N -1.381 107.371 108.800 -0.080 0.000 2.553 132 G HA2 0.592 4.552 3.960 -0.001 0.000 0.278 132 G HA3 0.592 4.552 3.960 -0.001 0.000 0.278 132 G C -0.209 174.690 174.900 -0.002 0.000 1.349 132 G CA 0.146 45.252 45.100 0.011 0.000 1.037 132 G HN 0.999 nan 8.290 nan 0.000 0.508 133 V N -0.374 119.602 119.914 0.103 0.000 2.487 133 V HA 0.382 4.502 4.120 -0.001 0.000 0.298 133 V C -0.348 175.892 176.094 0.242 0.000 1.028 133 V CA -0.573 61.814 62.300 0.145 0.000 0.860 133 V CB 1.797 33.697 31.823 0.130 0.000 0.991 133 V HN 0.443 nan 8.190 nan 0.000 0.427 134 V N 4.813 124.901 119.914 0.290 0.000 2.370 134 V HA 0.828 4.948 4.120 -0.001 0.000 0.279 134 V C 0.364 176.626 176.094 0.280 0.000 1.029 134 V CA -0.189 62.298 62.300 0.311 0.000 0.870 134 V CB 1.368 33.324 31.823 0.222 0.000 0.984 134 V HN 0.991 nan 8.190 nan 0.000 0.451 135 A N 4.344 127.330 122.820 0.277 0.000 2.413 135 A HA 1.041 5.360 4.320 -0.001 0.000 0.307 135 A C -0.447 177.055 177.584 -0.136 0.000 1.087 135 A CA -0.275 51.824 52.037 0.103 0.000 0.750 135 A CB 2.018 21.102 19.000 0.140 0.000 1.296 135 A HN 1.487 nan 8.150 nan 0.000 0.423 136 A N 0.375 123.066 122.820 -0.215 0.000 2.547 136 A HA 0.739 5.058 4.320 -0.001 0.000 0.297 136 A C -1.133 176.305 177.584 -0.243 0.000 1.056 136 A CA -0.196 51.648 52.037 -0.322 0.000 0.688 136 A CB 1.117 19.958 19.000 -0.266 0.000 1.282 136 A HN 2.129 nan 8.150 nan 0.000 0.400 140 G N 1.785 110.580 108.800 -0.008 0.000 2.442 140 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.219 140 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.219 140 G C -0.863 173.944 174.900 -0.155 0.000 1.141 140 G CA 0.827 45.938 45.100 0.019 0.000 0.763 140 G HN 0.240 nan 8.290 nan 0.000 0.554 141 P HA 0.017 nan 4.420 nan 0.000 0.229 141 P C 1.864 178.944 177.300 -0.368 0.000 1.150 141 P CA 1.167 63.891 63.100 -0.626 0.000 0.765 141 P CB -0.048 31.636 31.700 -0.027 0.000 0.783 142 A N -0.227 122.536 122.820 -0.094 0.000 2.024 142 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 142 A C 2.027 179.633 177.584 0.036 0.000 1.164 142 A CA 1.144 53.199 52.037 0.031 0.000 0.643 142 A CB -1.584 17.452 19.000 0.060 0.000 0.806 142 A HN 0.264 nan 8.150 nan 0.000 0.451 143 I N -1.376 119.171 120.570 -0.039 0.000 3.176 143 I HA -0.102 4.067 4.170 -0.001 0.000 0.275 143 I C 0.913 176.996 176.117 -0.056 0.000 1.298 143 I CA 0.617 61.859 61.300 -0.098 0.000 1.445 143 I CB -0.079 37.722 38.000 -0.330 0.000 1.075 143 I HN 0.266 nan 8.210 nan 0.000 0.482 144 F N 0.182 120.119 119.950 -0.021 0.000 2.748 144 F HA 0.040 4.566 4.527 -0.001 0.000 0.299 144 F C 1.207 176.897 175.800 -0.183 0.000 1.154 144 F CA -0.074 57.862 58.000 -0.107 0.000 1.446 144 F CB -0.945 38.018 39.000 -0.061 0.000 1.112 144 F HN 0.034 nan 8.300 nan 0.000 0.584 145 D N 0.437 120.881 120.400 0.073 0.000 2.398 145 D HA 0.272 4.912 4.640 -0.001 0.000 0.250 145 D C 1.334 177.550 176.300 -0.141 0.000 1.287 145 D CA 1.107 55.115 54.000 0.013 0.000 0.992 145 D CB 0.021 40.929 40.800 0.180 0.000 1.071 145 D HN 0.484 nan 8.370 nan 0.000 0.514 146 G N 3.471 112.000 108.800 -0.452 0.000 2.231 146 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.206 146 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.206 146 G C 0.530 175.289 174.900 -0.235 0.000 0.996 146 G CA -0.261 44.670 45.100 -0.283 0.000 0.645 146 G HN 0.514 nan 8.290 nan 0.000 0.498 147 L N 2.636 123.728 121.223 -0.219 0.000 2.534 147 L HA 0.403 4.743 4.340 -0.001 0.000 0.271 147 L C 0.141 176.874 176.870 -0.229 0.000 1.178 147 L CA 0.689 55.420 54.840 -0.182 0.000 0.907 147 L CB 0.626 42.616 42.059 -0.115 0.000 1.164 147 L HN 0.198 nan 8.230 nan 0.000 0.482 148 T N 2.824 117.266 114.554 -0.187 0.000 2.855 148 T HA 0.160 4.509 4.350 -0.001 0.000 0.281 148 T C -0.492 174.109 174.700 -0.165 0.000 1.007 148 T CA -0.552 61.448 62.100 -0.167 0.000 1.009 148 T CB 1.489 70.290 68.868 -0.112 0.000 0.983 148 T HN 0.455 nan 8.240 nan 0.000 0.455 149 D N 1.795 122.098 120.400 -0.162 0.000 2.325 149 D HA 0.172 4.812 4.640 -0.001 0.000 0.251 149 D C 0.979 177.249 176.300 -0.050 0.000 1.196 149 D CA -0.198 53.725 54.000 -0.128 0.000 0.866 149 D CB 0.953 41.679 40.800 -0.125 0.000 1.101 149 D HN 0.363 nan 8.370 nan 0.000 0.476 150 K N 2.888 123.278 120.400 -0.017 0.000 2.147 150 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 150 K C 1.712 178.317 176.600 0.008 0.000 1.049 150 K CA 0.818 57.102 56.287 -0.003 0.000 0.936 150 K CB 0.250 32.755 32.500 0.008 0.000 0.722 150 K HN 0.345 nan 8.250 nan 0.000 0.446 151 K N 0.539 120.957 120.400 0.029 0.000 2.155 151 K HA -0.097 4.223 4.320 -0.001 0.000 0.203 151 K C 1.790 178.398 176.600 0.014 0.000 1.052 151 K CA 1.718 58.021 56.287 0.027 0.000 0.948 151 K CB 0.208 32.736 32.500 0.046 0.000 0.728 151 K HN 0.229 nan 8.250 nan 0.000 0.448 152 T N -4.751 109.807 114.554 0.007 0.000 2.990 152 T HA 0.231 4.580 4.350 -0.001 0.000 0.250 152 T C 1.333 176.026 174.700 -0.011 0.000 1.041 152 T CA 0.571 62.670 62.100 -0.002 0.000 1.010 152 T CB 0.713 69.578 68.868 -0.004 0.000 1.003 152 T HN 0.315 nan 8.240 nan 0.000 0.499 153 G N 1.996 110.784 108.800 -0.019 0.000 2.205 153 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.261 153 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.261 153 G C 0.281 175.163 174.900 -0.031 0.000 0.980 153 G CA 0.011 45.097 45.100 -0.023 0.000 0.632 153 G HN 0.633 nan 8.290 nan 0.000 0.533 154 R N 0.610 121.088 120.500 -0.036 0.000 2.549 154 R HA 0.489 4.828 4.340 -0.001 0.000 0.267 154 R C -2.554 173.698 176.300 -0.080 0.000 1.045 154 R CA -2.405 53.671 56.100 -0.039 0.000 1.115 154 R CB -0.204 30.079 30.300 -0.028 0.000 1.121 154 R HN 0.066 nan 8.270 nan 0.000 0.543 155 P HA -0.002 nan 4.420 nan 0.000 0.264 155 P C 0.927 178.110 177.300 -0.195 0.000 1.193 155 P CA 0.175 63.179 63.100 -0.160 0.000 0.763 155 P CB 0.411 32.043 31.700 -0.112 0.000 0.810 156 L N 4.597 125.649 121.223 -0.284 0.000 2.197 156 L HA -0.183 4.156 4.340 -0.001 0.000 0.215 156 L C 1.619 178.259 176.870 -0.383 0.000 1.095 156 L CA 1.648 56.253 54.840 -0.392 0.000 0.764 156 L CB -0.295 41.440 42.059 -0.541 0.000 0.897 156 L HN 0.433 nan 8.230 nan 0.000 0.436 157 I N -3.803 116.573 120.570 -0.323 0.000 3.603 157 I HA 0.059 4.228 4.170 -0.001 0.000 0.297 157 I C 0.977 177.028 176.117 -0.109 0.000 1.269 157 I CA -0.237 60.907 61.300 -0.260 0.000 1.361 157 I CB -0.402 37.459 38.000 -0.232 0.000 1.063 157 I HN 0.102 nan 8.210 nan 0.000 0.448 158 E N 2.871 123.029 120.200 -0.070 0.000 2.606 158 E HA 0.102 4.451 4.350 -0.001 0.000 0.248 158 E C 1.200 177.785 176.600 -0.026 0.000 1.005 158 E CA 0.971 57.362 56.400 -0.015 0.000 0.946 158 E CB 0.038 29.736 29.700 -0.003 0.000 0.928 158 E HN 0.630 nan 8.360 nan 0.000 0.494 159 G N 3.966 112.761 108.800 -0.009 0.000 2.148 159 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.254 159 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.254 159 G C -0.138 174.750 174.900 -0.020 0.000 0.981 159 G CA 0.281 45.375 45.100 -0.010 0.000 0.670 159 G HN 0.454 nan 8.290 nan 0.000 0.528 160 K N 0.216 120.595 120.400 -0.035 0.000 2.221 160 K HA 0.676 4.996 4.320 -0.001 0.000 0.243 160 K C -0.277 176.301 176.600 -0.036 0.000 0.968 160 K CA -0.635 55.624 56.287 -0.048 0.000 0.846 160 K CB 1.757 34.199 32.500 -0.097 0.000 1.141 160 K HN 0.058 nan 8.250 nan 0.000 0.434 161 S N 1.998 117.674 115.700 -0.040 0.000 2.438 161 S HA 0.529 4.999 4.470 -0.001 0.000 0.293 161 S C 0.242 174.804 174.600 -0.063 0.000 1.141 161 S CA -0.754 57.420 58.200 -0.043 0.000 1.080 161 S CB -0.040 63.134 63.200 -0.044 0.000 0.978 161 S HN 0.513 nan 8.310 nan 0.000 0.479 162 I N -0.097 120.434 120.570 -0.065 0.000 3.145 162 I HA 0.807 4.976 4.170 -0.001 0.000 0.313 162 I C -0.248 175.757 176.117 -0.186 0.000 1.122 162 I CA -0.734 60.528 61.300 -0.063 0.000 0.987 162 I CB 2.216 40.242 38.000 0.044 0.000 1.236 162 I HN 0.432 nan 8.210 nan 0.000 0.453 163 T N 0.100 114.564 114.554 -0.150 0.000 2.742 163 T HA 0.928 5.277 4.350 -0.001 0.000 0.282 163 T C -0.513 174.207 174.700 0.033 0.000 1.025 163 T CA -0.119 61.815 62.100 -0.275 0.000 1.020 163 T CB 1.728 70.493 68.868 -0.171 0.000 1.317 163 T HN 1.439 nan 8.240 nan 0.000 0.538 164 G N 0.211 109.094 108.800 0.138 0.000 2.341 164 G HA2 0.328 4.287 3.960 -0.001 0.000 0.293 164 G HA3 0.328 4.287 3.960 -0.001 0.000 0.293 164 G C -1.532 173.477 174.900 0.182 0.000 1.298 164 G CA -0.885 44.330 45.100 0.191 0.000 0.868 164 G HN 0.710 nan 8.290 nan 0.000 0.540 165 F N 2.115 122.008 119.950 -0.094 0.000 2.629 165 F HA 0.418 4.945 4.527 -0.001 0.000 0.377 165 F C 1.693 177.427 175.800 -0.109 0.000 1.101 165 F CA 1.147 59.017 58.000 -0.218 0.000 1.301 165 F CB 0.828 39.410 39.000 -0.697 0.000 1.062 165 F HN 0.642 nan 8.300 nan 0.000 0.583 166 T N 1.338 115.537 114.554 -0.590 0.000 2.913 166 T HA 0.196 4.545 4.350 -0.001 0.000 0.287 166 T C 0.675 175.278 174.700 -0.161 0.000 1.008 166 T CA -0.762 61.136 62.100 -0.337 0.000 1.067 166 T CB 1.276 69.901 68.868 -0.405 0.000 0.996 166 T HN 0.563 nan 8.240 nan 0.000 0.513 167 D N 0.496 120.824 120.400 -0.120 0.000 2.144 167 D HA -0.079 4.561 4.640 -0.001 0.000 0.200 167 D C 2.097 178.401 176.300 0.006 0.000 0.978 167 D CA 0.689 54.681 54.000 -0.013 0.000 0.833 167 D CB -0.338 40.421 40.800 -0.069 0.000 0.961 167 D HN 0.405 nan 8.370 nan 0.000 0.470 168 V N 0.341 120.203 119.914 -0.086 0.000 2.427 168 V HA -0.089 4.030 4.120 -0.001 0.000 0.248 168 V C 2.072 178.134 176.094 -0.053 0.000 1.051 168 V CA 2.306 64.562 62.300 -0.074 0.000 1.048 168 V CB -0.626 31.117 31.823 -0.135 0.000 0.666 168 V HN 0.260 nan 8.190 nan 0.000 0.456 169 G N -0.569 108.111 108.800 -0.200 0.000 2.422 169 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 169 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 169 G C 1.427 176.628 174.900 0.500 0.000 1.146 169 G CA 0.836 45.843 45.100 -0.155 0.000 0.769 169 G HN 0.558 nan 8.290 nan 0.000 0.547 170 E N 0.555 121.072 120.200 0.527 0.000 2.051 170 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 170 E C 2.750 179.552 176.600 0.337 0.000 0.991 170 E CA 1.437 58.147 56.400 0.516 0.000 0.799 170 E CB -0.925 29.012 29.700 0.395 0.000 0.748 170 E HN 0.330 nan 8.360 nan 0.000 0.449 171 T N 2.046 116.738 114.554 0.230 0.000 2.708 171 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 171 T C 2.152 176.972 174.700 0.201 0.000 1.037 171 T CA 1.072 63.273 62.100 0.168 0.000 1.146 171 T CB -0.273 68.658 68.868 0.105 0.000 0.865 171 T HN 0.116 nan 8.240 nan 0.000 0.435 172 I N 0.721 121.442 120.570 0.252 0.000 2.264 172 I HA -0.125 4.044 4.170 -0.001 0.000 0.248 172 I C 2.081 178.398 176.117 0.334 0.000 1.111 172 I CA 1.220 62.703 61.300 0.305 0.000 1.382 172 I CB -0.406 37.858 38.000 0.439 0.000 1.060 172 I HN 0.199 nan 8.210 nan 0.000 0.418 173 L N 0.488 121.958 121.223 0.412 0.000 2.478 173 L HA 0.060 4.399 4.340 -0.001 0.000 0.223 173 L C 1.617 178.643 176.870 0.260 0.000 1.140 173 L CA 0.671 55.729 54.840 0.363 0.000 0.842 173 L CB -0.563 41.782 42.059 0.478 0.000 0.953 173 L HN 0.518 nan 8.230 nan 0.000 0.452 174 G N 0.268 109.200 108.800 0.220 0.000 2.179 174 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.257 174 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.257 174 G C 0.734 175.702 174.900 0.114 0.000 1.010 174 G CA 0.492 45.680 45.100 0.147 0.000 0.736 174 G HN 0.367 nan 8.290 nan 0.000 0.513 175 V N -1.890 118.107 119.914 0.139 0.000 3.621 175 V HA 0.230 4.349 4.120 -0.001 0.000 0.285 175 V C 1.989 178.101 176.094 0.030 0.000 1.346 175 V CA 1.231 63.554 62.300 0.038 0.000 1.104 175 V CB 0.299 32.156 31.823 0.057 0.000 0.913 175 V HN 0.349 nan 8.190 nan 0.000 0.432 176 D N 2.501 122.952 120.400 0.085 0.000 2.218 176 D HA -0.206 4.434 4.640 -0.001 0.000 0.204 176 D C 2.054 178.364 176.300 0.016 0.000 0.976 176 D CA 1.735 55.779 54.000 0.072 0.000 0.853 176 D CB -0.427 40.424 40.800 0.086 0.000 0.939 176 D HN 0.680 nan 8.370 nan 0.000 0.481 177 S N 0.708 116.403 115.700 -0.007 0.000 2.368 177 S HA -0.082 4.388 4.470 -0.001 0.000 0.224 177 S C 2.336 176.894 174.600 -0.070 0.000 1.029 177 S CA 0.404 58.586 58.200 -0.030 0.000 0.988 177 S CB -0.745 62.437 63.200 -0.030 0.000 0.838 177 S HN 0.289 nan 8.310 nan 0.000 0.462 178 I N 1.651 122.143 120.570 -0.130 0.000 2.233 178 I HA -0.106 4.064 4.170 -0.001 0.000 0.243 178 I C 2.479 178.513 176.117 -0.139 0.000 1.093 178 I CA 0.976 62.145 61.300 -0.218 0.000 1.380 178 I CB -0.491 37.201 38.000 -0.513 0.000 1.067 178 I HN 0.247 nan 8.210 nan 0.000 0.413 179 L N 0.706 121.884 121.223 -0.075 0.000 2.021 179 L HA -0.310 4.029 4.340 -0.001 0.000 0.215 179 L C 2.674 179.513 176.870 -0.052 0.000 1.074 179 L CA 1.728 56.552 54.840 -0.026 0.000 0.760 179 L CB -0.725 41.354 42.059 0.034 0.000 0.889 179 L HN 0.281 nan 8.230 nan 0.000 0.433 180 K N 0.103 120.481 120.400 -0.037 0.000 2.001 180 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 180 K C 2.187 178.763 176.600 -0.038 0.000 1.048 180 K CA 1.314 57.581 56.287 -0.034 0.000 0.932 180 K CB -0.139 32.348 32.500 -0.022 0.000 0.715 180 K HN 0.261 nan 8.250 nan 0.000 0.437 181 A N 1.130 123.924 122.820 -0.043 0.000 1.986 181 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 181 A C 1.662 179.231 177.584 -0.025 0.000 1.171 181 A CA 1.785 53.800 52.037 -0.037 0.000 0.640 181 A CB -0.246 18.723 19.000 -0.052 0.000 0.811 181 A HN 0.268 nan 8.150 nan 0.000 0.451 182 K N -1.162 119.218 120.400 -0.033 0.000 2.437 182 K HA 0.129 4.448 4.320 -0.001 0.000 0.205 182 K C 0.271 176.830 176.600 -0.069 0.000 1.026 182 K CA 0.217 56.496 56.287 -0.013 0.000 1.153 182 K CB 0.016 32.543 32.500 0.044 0.000 0.863 182 K HN 0.471 nan 8.250 nan 0.000 0.502 183 N N 0.930 119.594 118.700 -0.061 0.000 2.727 183 N HA -0.202 4.538 4.740 -0.001 0.000 0.249 183 N C -1.347 174.096 175.510 -0.112 0.000 1.048 183 N CA 0.577 53.588 53.050 -0.066 0.000 0.714 183 N CB -1.098 37.364 38.487 -0.040 0.000 0.959 183 N HN 0.195 nan 8.380 nan 0.000 0.544 184 L N -0.431 120.704 121.223 -0.145 0.000 2.334 184 L HA 0.789 5.128 4.340 -0.001 0.000 0.275 184 L C 0.799 177.607 176.870 -0.104 0.000 1.036 184 L CA -0.805 53.920 54.840 -0.192 0.000 0.807 184 L CB 1.679 43.544 42.059 -0.323 0.000 1.231 184 L HN 0.219 nan 8.230 nan 0.000 0.438 185 A N 0.892 123.661 122.820 -0.086 0.000 2.306 185 A HA 0.657 4.976 4.320 -0.001 0.000 0.314 185 A C 0.109 177.690 177.584 -0.004 0.000 1.164 185 A CA -0.449 51.568 52.037 -0.034 0.000 0.822 185 A CB 0.924 19.915 19.000 -0.016 0.000 1.130 185 A HN 0.735 nan 8.150 nan 0.000 0.496 186 T N -0.466 114.101 114.554 0.022 0.000 2.899 186 T HA 0.360 4.710 4.350 -0.001 0.000 0.284 186 T C 1.259 175.994 174.700 0.059 0.000 1.004 186 T CA -0.109 62.032 62.100 0.068 0.000 1.043 186 T CB 0.829 69.735 68.868 0.064 0.000 1.013 186 T HN 0.467 nan 8.240 nan 0.000 0.518 187 V N 1.581 121.550 119.914 0.091 0.000 2.282 187 V HA -0.197 3.922 4.120 -0.001 0.000 0.249 187 V C 2.831 178.942 176.094 0.029 0.000 1.057 187 V CA 2.285 64.641 62.300 0.093 0.000 1.032 187 V CB -1.006 30.892 31.823 0.123 0.000 0.645 187 V HN 0.980 nan 8.190 nan 0.000 0.447 188 E N -0.426 119.687 120.200 -0.145 0.000 2.153 188 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 188 E C 1.955 178.489 176.600 -0.111 0.000 0.988 188 E CA 1.296 57.513 56.400 -0.305 0.000 0.811 188 E CB -0.159 29.230 29.700 -0.519 0.000 0.746 188 E HN 0.649 nan 8.360 nan 0.000 0.466 189 D N 0.111 120.478 120.400 -0.055 0.000 2.097 189 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 189 D C 2.098 178.396 176.300 -0.003 0.000 0.984 189 D CA 0.809 54.789 54.000 -0.034 0.000 0.826 189 D CB -0.214 40.571 40.800 -0.025 0.000 0.973 189 D HN 0.026 nan 8.370 nan 0.000 0.460 190 V N 1.684 121.633 119.914 0.059 0.000 2.392 190 V HA -0.248 3.872 4.120 -0.001 0.000 0.249 190 V C 2.536 178.751 176.094 0.202 0.000 1.059 190 V CA 1.794 64.186 62.300 0.154 0.000 1.051 190 V CB -0.756 31.198 31.823 0.219 0.000 0.658 190 V HN 0.174 nan 8.190 nan 0.000 0.455 191 A N -0.591 122.331 122.820 0.170 0.000 1.930 191 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 191 A C 2.330 179.983 177.584 0.116 0.000 1.175 191 A CA 1.836 53.987 52.037 0.190 0.000 0.627 191 A CB -0.355 18.794 19.000 0.248 0.000 0.815 191 A HN 0.530 nan 8.150 nan 0.000 0.443 192 K N -0.478 119.950 120.400 0.047 0.000 2.031 192 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 192 K C 2.163 178.726 176.600 -0.061 0.000 1.049 192 K CA 1.433 57.720 56.287 -0.001 0.000 0.939 192 K CB -0.159 32.325 32.500 -0.027 0.000 0.717 192 K HN 0.443 nan 8.250 nan 0.000 0.438 193 K N 0.095 120.405 120.400 -0.150 0.000 2.281 193 K HA -0.170 4.150 4.320 -0.001 0.000 0.203 193 K C 0.390 176.662 176.600 -0.546 0.000 1.046 193 K CA 1.407 57.462 56.287 -0.386 0.000 0.938 193 K CB 0.103 32.262 32.500 -0.568 0.000 0.737 193 K HN 0.154 nan 8.250 nan 0.000 0.458 194 Y N -0.659 119.651 120.300 0.016 0.000 2.706 194 Y HA 0.284 4.834 4.550 -0.001 0.000 0.255 194 Y C 0.837 176.734 175.900 -0.005 0.000 1.163 194 Y CA -0.214 57.889 58.100 0.004 0.000 1.174 194 Y CB 1.066 39.530 38.460 0.006 0.000 1.200 194 Y HN 0.188 nan 8.280 nan 0.000 0.544 195 G N 0.453 109.304 108.800 0.085 0.000 2.179 195 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.257 195 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.257 195 G C 0.375 175.308 174.900 0.055 0.000 1.010 195 G CA 0.193 45.326 45.100 0.056 0.000 0.736 195 G HN 0.669 nan 8.290 nan 0.000 0.513 196 A N -0.514 122.352 122.820 0.077 0.000 2.286 196 A HA 0.753 5.072 4.320 -0.001 0.000 0.286 196 A C 0.547 178.176 177.584 0.074 0.000 1.097 196 A CA 0.162 52.236 52.037 0.061 0.000 0.821 196 A CB 0.716 19.762 19.000 0.077 0.000 1.076 196 A HN 0.615 nan 8.150 nan 0.000 0.490 197 K N 1.453 121.887 120.400 0.056 0.000 2.299 197 K HA 0.260 4.579 4.320 -0.001 0.000 0.268 197 K C -1.492 175.158 176.600 0.083 0.000 1.075 197 K CA -0.282 56.044 56.287 0.065 0.000 0.936 197 K CB 0.281 32.798 32.500 0.029 0.000 1.228 197 K HN 0.656 nan 8.250 nan 0.000 0.454 198 Y N 5.740 126.059 120.300 0.031 0.000 2.480 198 Y HA 0.169 4.718 4.550 -0.001 0.000 0.341 198 Y C -0.946 174.981 175.900 0.045 0.000 1.031 198 Y CA -0.229 57.896 58.100 0.041 0.000 1.295 198 Y CB 0.419 38.901 38.460 0.037 0.000 1.162 198 Y HN 0.455 nan 8.280 nan 0.000 0.523 199 L N 7.418 128.300 121.223 -0.567 0.000 2.265 199 L HA 0.595 4.934 4.340 -0.001 0.000 0.289 199 L C 0.077 176.700 176.870 -0.411 0.000 1.033 199 L CA -0.849 53.814 54.840 -0.295 0.000 0.814 199 L CB 0.948 42.950 42.059 -0.093 0.000 1.203 199 L HN 0.761 nan 8.230 nan 0.000 0.423 200 A N 6.430 129.172 122.820 -0.131 0.000 2.316 200 A HA 0.755 5.074 4.320 -0.001 0.000 0.284 200 A C -2.233 175.155 177.584 -0.326 0.000 1.115 200 A CA -1.223 50.791 52.037 -0.038 0.000 0.812 200 A CB 0.202 19.303 19.000 0.168 0.000 1.064 200 A HN 0.467 nan 8.150 nan 0.000 0.489 201 P HA 0.208 nan 4.420 nan 0.000 0.276 201 P C 0.881 177.878 177.300 -0.506 0.000 1.252 201 P CA -0.425 62.090 63.100 -0.975 0.000 0.802 201 P CB 0.906 32.229 31.700 -0.630 0.000 1.035 202 V N 0.521 120.171 119.914 -0.439 0.000 2.332 202 V HA -0.065 4.055 4.120 -0.001 0.000 0.248 202 V C 1.483 177.450 176.094 -0.213 0.000 1.055 202 V CA 2.344 64.496 62.300 -0.248 0.000 1.038 202 V CB -1.229 30.491 31.823 -0.172 0.000 0.651 202 V HN 0.855 nan 8.190 nan 0.000 0.450 203 G N -0.915 107.749 108.800 -0.227 0.000 2.566 203 G HA2 0.511 4.471 3.960 -0.001 0.000 0.311 203 G HA3 0.511 4.471 3.960 -0.001 0.000 0.311 203 G C -1.778 172.903 174.900 -0.365 0.000 1.322 203 G CA -0.873 44.085 45.100 -0.236 0.000 0.969 203 G HN 0.098 nan 8.290 nan 0.000 0.490 204 P HA -0.129 nan 4.420 nan 0.000 0.222 204 P C 0.235 176.941 177.300 -0.990 0.000 1.142 204 P CA 1.229 63.731 63.100 -0.997 0.000 0.788 204 P CB 0.178 31.020 31.700 -1.429 0.000 0.767 205 W N -0.524 120.737 121.300 -0.065 0.000 3.008 205 W HA 0.184 4.844 4.660 -0.001 0.000 0.355 205 W C 0.269 176.801 176.519 0.022 0.000 1.095 205 W CA -0.889 56.456 57.345 0.000 0.000 1.738 205 W CB -0.054 29.438 29.460 0.055 0.000 1.091 205 W HN -0.225 nan 8.180 nan 0.000 0.574 206 D N 1.301 121.757 120.400 0.093 0.000 2.378 206 D HA -0.049 4.590 4.640 -0.001 0.000 0.238 206 D C -0.222 176.162 176.300 0.140 0.000 1.180 206 D CA 0.432 54.489 54.000 0.095 0.000 0.895 206 D CB 0.680 41.484 40.800 0.007 0.000 1.192 206 D HN -0.163 nan 8.370 nan 0.000 0.438 207 D N 0.611 121.103 120.400 0.153 0.000 2.352 207 D HA 0.105 4.744 4.640 -0.001 0.000 0.245 207 D C -1.418 175.014 176.300 0.221 0.000 1.224 207 D CA -0.051 54.051 54.000 0.170 0.000 0.879 207 D CB -0.418 40.470 40.800 0.146 0.000 1.057 207 D HN 0.293 nan 8.370 nan 0.000 0.491 208 Y N 2.618 122.934 120.300 0.027 0.000 2.361 208 Y HA 0.386 4.936 4.550 -0.001 0.000 0.328 208 Y C -0.991 174.907 175.900 -0.004 0.000 1.044 208 Y CA -0.557 57.541 58.100 -0.004 0.000 1.085 208 Y CB 1.220 39.657 38.460 -0.038 0.000 1.194 208 Y HN 0.410 nan 8.280 nan 0.000 0.438 209 S N 6.016 121.499 115.700 -0.362 0.000 2.595 209 S HA 0.770 5.240 4.470 -0.001 0.000 0.281 209 S C -1.700 172.651 174.600 -0.414 0.000 1.117 209 S CA -0.840 57.184 58.200 -0.294 0.000 0.873 209 S CB 2.328 65.466 63.200 -0.104 0.000 1.108 209 S HN 0.442 nan 8.310 nan 0.000 0.477 210 I N 1.171 121.578 120.570 -0.271 0.000 2.689 210 I HA 0.516 4.686 4.170 -0.001 0.000 0.299 210 I C -0.596 175.457 176.117 -0.107 0.000 1.059 210 I CA -0.421 60.745 61.300 -0.223 0.000 1.055 210 I CB 2.152 40.019 38.000 -0.221 0.000 1.243 210 I HN 0.788 nan 8.210 nan 0.000 0.425 211 T N 3.228 117.732 114.554 -0.083 0.000 2.864 211 T HA 0.206 4.556 4.350 -0.001 0.000 0.299 211 T C -0.542 174.139 174.700 -0.032 0.000 1.011 211 T CA -0.363 61.715 62.100 -0.036 0.000 0.975 211 T CB 0.941 69.794 68.868 -0.024 0.000 0.962 211 T HN 0.438 nan 8.240 nan 0.000 0.448 212 D N 2.907 123.296 120.400 -0.020 0.000 2.460 212 D HA 0.467 5.107 4.640 -0.001 0.000 0.268 212 D C 1.171 177.476 176.300 0.009 0.000 1.153 212 D CA 0.617 54.608 54.000 -0.016 0.000 0.929 212 D CB 0.159 40.941 40.800 -0.030 0.000 1.015 212 D HN 0.782 nan 8.370 nan 0.000 0.502 213 G N 4.330 113.135 108.800 0.009 0.000 2.720 213 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.293 213 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.293 213 G C 0.844 175.759 174.900 0.024 0.000 1.256 213 G CA 0.044 45.154 45.100 0.015 0.000 0.974 213 G HN 0.508 nan 8.290 nan 0.000 0.551 214 R N -0.286 120.245 120.500 0.052 0.000 2.577 214 R HA 0.445 4.785 4.340 -0.001 0.000 0.344 214 R C -0.151 176.254 176.300 0.175 0.000 1.037 214 R CA -0.216 55.920 56.100 0.060 0.000 1.102 214 R CB 0.500 30.745 30.300 -0.091 0.000 1.313 214 R HN 0.364 nan 8.270 nan 0.000 0.561 215 L N 0.993 122.302 121.223 0.143 0.000 2.298 215 L HA 0.429 4.769 4.340 -0.001 0.000 0.284 215 L C -1.013 175.891 176.870 0.058 0.000 1.013 215 L CA -0.648 54.247 54.840 0.092 0.000 0.824 215 L CB 1.681 43.721 42.059 -0.032 0.000 1.221 215 L HN -0.261 nan 8.230 nan 0.000 0.418 216 V N 3.860 123.831 119.914 0.095 0.000 2.555 216 V HA 0.804 4.923 4.120 -0.001 0.000 0.302 216 V C 0.050 176.195 176.094 0.085 0.000 1.038 216 V CA -0.138 62.206 62.300 0.074 0.000 0.887 216 V CB 1.970 33.852 31.823 0.099 0.000 0.991 216 V HN 0.901 nan 8.190 nan 0.000 0.434 217 T N 0.954 115.534 114.554 0.043 0.000 2.900 217 T HA 0.863 5.213 4.350 -0.001 0.000 0.303 217 T C -0.295 174.404 174.700 -0.002 0.000 1.142 217 T CA -0.421 61.709 62.100 0.050 0.000 1.007 217 T CB 2.066 71.001 68.868 0.111 0.000 1.156 217 T HN 1.041 nan 8.240 nan 0.000 0.490 218 G N 0.148 108.958 108.800 0.017 0.000 2.574 218 G HA2 0.563 4.522 3.960 -0.001 0.000 0.299 218 G HA3 0.563 4.522 3.960 -0.001 0.000 0.299 218 G C 0.246 175.184 174.900 0.063 0.000 1.298 218 G CA -0.708 44.412 45.100 0.034 0.000 0.952 218 G HN 0.706 nan 8.290 nan 0.000 0.477 219 V N 0.727 120.694 119.914 0.089 0.000 2.331 219 V HA 0.109 4.228 4.120 -0.001 0.000 0.242 219 V C 1.237 177.394 176.094 0.105 0.000 1.034 219 V CA 1.701 64.052 62.300 0.085 0.000 1.027 219 V CB -0.738 31.128 31.823 0.070 0.000 0.667 219 V HN 0.853 nan 8.190 nan 0.000 0.457 220 N N -1.321 117.461 118.700 0.137 0.000 3.316 220 N HA 0.265 5.005 4.740 -0.001 0.000 0.300 220 N C -2.706 172.884 175.510 0.133 0.000 1.567 220 N CA -1.414 51.751 53.050 0.191 0.000 0.821 220 N CB 1.402 40.046 38.487 0.261 0.000 1.748 220 N HN -0.246 nan 8.380 nan 0.000 0.603 221 P HA -0.104 nan 4.420 nan 0.000 0.217 221 P C 1.061 178.483 177.300 0.203 0.000 1.148 221 P CA 1.883 65.009 63.100 0.043 0.000 0.828 221 P CB -0.101 31.528 31.700 -0.117 0.000 0.783 222 A N -1.217 121.740 122.820 0.229 0.000 2.209 222 A HA -0.019 4.301 4.320 -0.001 0.000 0.212 222 A C 1.895 179.613 177.584 0.223 0.000 1.158 222 A CA 1.292 53.472 52.037 0.239 0.000 0.742 222 A CB -0.825 18.311 19.000 0.227 0.000 0.790 222 A HN 0.129 nan 8.150 nan 0.000 0.472 223 S N -0.795 115.030 115.700 0.209 0.000 2.539 223 S HA 0.380 4.849 4.470 -0.001 0.000 0.221 223 S C 1.886 176.614 174.600 0.213 0.000 0.987 223 S CA 0.320 58.632 58.200 0.186 0.000 0.929 223 S CB 0.287 63.578 63.200 0.151 0.000 0.832 223 S HN 0.701 nan 8.310 nan 0.000 0.492 224 A N 2.250 125.231 122.820 0.269 0.000 1.859 224 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 224 A C 1.842 179.586 177.584 0.267 0.000 1.198 224 A CA 2.355 54.585 52.037 0.322 0.000 0.629 224 A CB -1.190 18.003 19.000 0.322 0.000 0.830 224 A HN 0.584 nan 8.150 nan 0.000 0.446 225 H N 0.205 119.371 119.070 0.159 0.000 2.251 225 H HA -0.130 4.426 4.556 -0.001 0.000 0.294 225 H C 2.346 177.674 175.328 -0.001 0.000 1.078 225 H CA 2.341 58.399 56.048 0.017 0.000 1.246 225 H CB -0.533 29.209 29.762 -0.033 0.000 1.358 225 H HN 0.371 nan 8.280 nan 0.000 0.488 226 S N -0.670 115.015 115.700 -0.026 0.000 2.372 226 S HA -0.249 4.220 4.470 -0.001 0.000 0.227 226 S C 2.178 176.740 174.600 -0.064 0.000 1.044 226 S CA 1.876 60.020 58.200 -0.092 0.000 1.050 226 S CB -0.600 62.615 63.200 0.024 0.000 0.901 226 S HN 0.663 nan 8.310 nan 0.000 0.447 227 T N 2.284 116.872 114.554 0.057 0.000 2.652 227 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 227 T C 2.143 176.965 174.700 0.202 0.000 1.039 227 T CA 1.349 63.542 62.100 0.154 0.000 1.153 227 T CB -0.658 68.374 68.868 0.273 0.000 0.863 227 T HN 0.491 nan 8.240 nan 0.000 0.428 228 A N 1.114 123.990 122.820 0.093 0.000 1.865 228 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 228 A C 2.633 180.065 177.584 -0.253 0.000 1.191 228 A CA 1.703 53.580 52.037 -0.267 0.000 0.623 228 A CB -1.207 17.273 19.000 -0.867 0.000 0.826 228 A HN 0.340 nan 8.150 nan 0.000 0.444 229 V N -0.001 119.716 119.914 -0.327 0.000 2.287 229 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 229 V C 2.665 178.692 176.094 -0.111 0.000 1.053 229 V CA 2.388 64.528 62.300 -0.266 0.000 1.027 229 V CB -0.858 30.744 31.823 -0.368 0.000 0.646 229 V HN 0.522 nan 8.190 nan 0.000 0.447 230 R N 0.118 120.577 120.500 -0.069 0.000 2.091 230 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 230 R C 2.691 179.013 176.300 0.036 0.000 1.136 230 R CA 1.707 57.800 56.100 -0.013 0.000 0.959 230 R CB -0.620 29.677 30.300 -0.005 0.000 0.856 230 R HN 0.607 nan 8.270 nan 0.000 0.437 231 S N 0.740 116.495 115.700 0.092 0.000 2.387 231 S HA -0.154 4.316 4.470 -0.001 0.000 0.230 231 S C 1.935 176.603 174.600 0.113 0.000 1.035 231 S CA 1.186 59.488 58.200 0.170 0.000 1.014 231 S CB -0.185 63.238 63.200 0.371 0.000 0.836 231 S HN 0.273 nan 8.310 nan 0.000 0.466 232 I N 1.298 121.899 120.570 0.052 0.000 2.333 232 I HA -0.088 4.081 4.170 -0.001 0.000 0.246 232 I C 2.210 178.368 176.117 0.068 0.000 1.106 232 I CA 1.265 62.576 61.300 0.018 0.000 1.411 232 I CB -0.408 37.579 38.000 -0.021 0.000 1.082 232 I HN 0.261 nan 8.210 nan 0.000 0.420 233 D N 1.401 121.826 120.400 0.043 0.000 2.117 233 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 233 D C 2.234 178.561 176.300 0.044 0.000 0.987 233 D CA 1.533 55.558 54.000 0.041 0.000 0.829 233 D CB -0.223 40.587 40.800 0.017 0.000 0.961 233 D HN 0.315 nan 8.370 nan 0.000 0.460 234 A N 0.811 123.659 122.820 0.046 0.000 2.084 234 A HA -0.154 4.166 4.320 -0.001 0.000 0.221 234 A C 2.329 179.940 177.584 0.044 0.000 1.161 234 A CA 0.741 52.803 52.037 0.043 0.000 0.653 234 A CB -0.803 18.231 19.000 0.057 0.000 0.802 234 A HN 0.242 nan 8.150 nan 0.000 0.457 235 L N -1.020 120.242 121.223 0.065 0.000 2.127 235 L HA -0.220 4.120 4.340 -0.001 0.000 0.211 235 L C 2.254 179.150 176.870 0.042 0.000 1.089 235 L CA 1.702 56.584 54.840 0.069 0.000 0.757 235 L CB -0.339 41.794 42.059 0.124 0.000 0.899 235 L HN 0.375 nan 8.230 nan 0.000 0.434 236 K N -0.296 120.127 120.400 0.039 0.000 2.486 236 K HA 0.012 4.331 4.320 -0.001 0.000 0.194 236 K C 0.474 177.079 176.600 0.008 0.000 1.033 236 K CA 0.115 56.416 56.287 0.024 0.000 1.004 236 K CB -0.155 32.361 32.500 0.026 0.000 0.798 236 K HN 0.506 nan 8.250 nan 0.000 0.495 237 N N 0.000 118.702 118.700 0.003 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 237 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667