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 1nd2_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLPVYVTPGS GQFMTTDDMQ SPCALPWYHP TKEIFIPGEV KNLIEMCQVD DATA SEQUENCE TLIPINSTQS NIGNVSMYTV TLSPQTKLAE EIFAIKVDIA SHPLATTLIG DATA SEQUENCE EIASYFTHWT GSLRFSFMFC GTANTTLKVL LAYTPPGIGK PRSRKEAMLG DATA SEQUENCE THVVWDVGLQ STVSLVVPWI SASQYRFTTP DTYSSAGYIT CWYQTNFVVP DATA SEQUENCE PNTPNTAEML CFVSGCKDFC LRMARDTDLH KQTGPITQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 L N 2.566 123.796 121.223 0.011 0.000 2.462 2 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 2 L C -1.298 175.583 176.870 0.019 0.000 1.166 2 L CA -1.217 53.632 54.840 0.014 0.000 0.880 2 L CB 0.065 42.132 42.059 0.014 0.000 1.142 2 L HN 0.386 nan 8.230 nan 0.000 0.473 3 P HA 0.213 nan 4.420 nan 0.000 0.271 3 P C -1.089 176.238 177.300 0.046 0.000 1.220 3 P CA -0.172 62.947 63.100 0.033 0.000 0.768 3 P CB 1.070 32.790 31.700 0.033 0.000 0.848 4 V N 1.271 121.218 119.914 0.055 0.000 3.040 4 V HA 0.581 4.701 4.120 -0.000 0.000 0.312 4 V C -1.478 174.690 176.094 0.123 0.000 1.115 4 V CA -1.145 61.202 62.300 0.077 0.000 0.998 4 V CB 2.263 34.115 31.823 0.047 0.000 1.042 4 V HN 0.502 nan 8.190 nan 0.000 0.433 5 Y N 1.891 122.192 120.300 0.002 0.000 2.363 5 Y HA 0.697 5.247 4.550 -0.000 0.000 0.325 5 Y C -0.383 175.519 175.900 0.003 0.000 0.984 5 Y CA -0.885 57.216 58.100 0.002 0.000 1.248 5 Y CB 1.596 40.057 38.460 0.002 0.000 1.116 5 Y HN 0.676 nan 8.280 nan 0.000 0.470 6 V N 6.372 126.143 119.914 -0.238 0.000 2.450 6 V HA 0.096 4.216 4.120 -0.000 0.000 0.281 6 V C 0.596 176.581 176.094 -0.182 0.000 1.019 6 V CA 0.347 62.554 62.300 -0.156 0.000 1.062 6 V CB 0.184 31.913 31.823 -0.156 0.000 0.979 6 V HN 0.874 nan 8.190 nan 0.000 0.477 7 T N 4.620 119.193 114.554 0.032 0.000 2.913 7 T HA 0.482 4.832 4.350 -0.000 0.000 0.287 7 T C -2.436 172.291 174.700 0.045 0.000 1.008 7 T CA -1.980 60.189 62.100 0.114 0.000 1.067 7 T CB 1.276 70.235 68.868 0.151 0.000 0.996 7 T HN 0.426 nan 8.240 nan 0.000 0.513 8 P HA 0.341 nan 4.420 nan 0.000 0.266 8 P C 1.133 178.451 177.300 0.031 0.000 1.195 8 P CA 1.057 64.177 63.100 0.034 0.000 0.768 8 P CB 0.303 32.030 31.700 0.045 0.000 0.838 9 G N 1.211 110.023 108.800 0.020 0.000 2.284 9 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 9 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 9 G C 0.421 175.335 174.900 0.023 0.000 1.009 9 G CA -0.126 44.987 45.100 0.022 0.000 0.625 9 G HN 0.585 nan 8.290 nan 0.000 0.501 10 S N 0.859 116.570 115.700 0.018 0.000 2.558 10 S HA 0.396 4.866 4.470 -0.000 0.000 0.291 10 S C 1.711 176.320 174.600 0.016 0.000 1.306 10 S CA 1.653 59.861 58.200 0.014 0.000 1.056 10 S CB 0.861 64.060 63.200 -0.001 0.000 0.836 10 S HN 2.190 nan 8.310 nan 0.000 0.504 11 G N 1.624 110.437 108.800 0.022 0.000 2.245 11 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 11 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 11 G C 0.160 175.090 174.900 0.051 0.000 0.985 11 G CA 0.594 45.710 45.100 0.025 0.000 0.625 11 G HN 0.909 nan 8.290 nan 0.000 0.536 12 Q N -0.440 119.396 119.800 0.059 0.000 2.382 12 Q HA 0.597 4.937 4.340 -0.000 0.000 0.229 12 Q C -0.604 175.496 176.000 0.167 0.000 1.006 12 Q CA -0.587 55.267 55.803 0.086 0.000 0.916 12 Q CB 0.957 29.724 28.738 0.049 0.000 1.235 12 Q HN 0.687 nan 8.270 nan 0.000 0.512 13 F N 2.680 122.627 119.950 -0.006 0.000 2.434 13 F HA 0.427 4.954 4.527 -0.000 0.000 0.355 13 F C -1.429 174.367 175.800 -0.006 0.000 1.115 13 F CA -1.646 56.350 58.000 -0.007 0.000 1.010 13 F CB 1.396 40.392 39.000 -0.008 0.000 1.234 13 F HN 0.698 nan 8.300 nan 0.000 0.439 14 M N 6.261 125.778 119.600 -0.137 0.000 2.149 14 M HA 0.203 4.683 4.480 -0.000 0.000 0.342 14 M C 0.861 176.917 176.300 -0.407 0.000 1.068 14 M CA -0.141 54.972 55.300 -0.311 0.000 0.991 14 M CB 1.551 34.086 32.600 -0.108 0.000 1.596 14 M HN 0.781 nan 8.290 nan 0.000 0.439 15 T N -0.843 113.345 114.554 -0.611 0.000 2.946 15 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 15 T C 1.065 175.710 174.700 -0.092 0.000 1.104 15 T CA 1.793 63.675 62.100 -0.363 0.000 1.114 15 T CB -0.928 67.763 68.868 -0.294 0.000 0.867 15 T HN 0.816 nan 8.240 nan 0.000 0.513 16 T N -0.355 114.147 114.554 -0.088 0.000 3.134 16 T HA 0.237 4.587 4.350 -0.000 0.000 0.260 16 T C 0.083 174.780 174.700 -0.005 0.000 1.027 16 T CA -0.419 61.660 62.100 -0.035 0.000 0.913 16 T CB -0.302 68.539 68.868 -0.046 0.000 1.046 16 T HN 0.596 nan 8.240 nan 0.000 0.553 17 D N 0.900 121.312 120.400 0.019 0.000 2.371 17 D HA 0.290 4.930 4.640 -0.000 0.000 0.242 17 D C -0.410 175.916 176.300 0.043 0.000 1.218 17 D CA -0.466 53.557 54.000 0.038 0.000 0.945 17 D CB 0.468 41.309 40.800 0.069 0.000 1.137 17 D HN 0.109 nan 8.370 nan 0.000 0.464 18 D N 0.175 120.595 120.400 0.034 0.000 2.513 18 D HA 0.168 4.808 4.640 -0.000 0.000 0.295 18 D C -0.859 175.454 176.300 0.023 0.000 1.202 18 D CA -0.574 53.441 54.000 0.026 0.000 0.849 18 D CB 0.007 40.816 40.800 0.016 0.000 1.116 18 D HN 0.229 nan 8.370 nan 0.000 0.502 19 M N 0.206 119.822 119.600 0.028 0.000 2.753 19 M HA 0.450 4.930 4.480 -0.000 0.000 0.299 19 M C 0.389 176.693 176.300 0.006 0.000 1.219 19 M CA -0.659 54.652 55.300 0.018 0.000 0.900 19 M CB 1.014 33.627 32.600 0.023 0.000 1.628 19 M HN 0.103 nan 8.290 nan 0.000 0.502 20 Q N 0.456 120.255 119.800 -0.002 0.000 2.215 20 Q HA 0.703 5.043 4.340 -0.000 0.000 0.256 20 Q C -0.804 175.185 176.000 -0.019 0.000 0.972 20 Q CA -0.627 55.169 55.803 -0.011 0.000 0.889 20 Q CB 2.110 30.840 28.738 -0.013 0.000 1.281 20 Q HN 0.825 nan 8.270 nan 0.000 0.456 21 S N -0.209 115.474 115.700 -0.028 0.000 2.550 21 S HA 0.594 5.064 4.470 -0.000 0.000 0.270 21 S C -2.657 171.917 174.600 -0.043 0.000 1.145 21 S CA -1.296 56.881 58.200 -0.037 0.000 0.852 21 S CB 0.826 63.999 63.200 -0.045 0.000 1.119 21 S HN 0.543 nan 8.310 nan 0.000 0.465 22 P HA 0.235 nan 4.420 nan 0.000 0.268 22 P C -0.501 176.764 177.300 -0.057 0.000 1.205 22 P CA -0.228 62.839 63.100 -0.055 0.000 0.771 22 P CB 0.249 31.917 31.700 -0.053 0.000 0.858 23 C N 2.382 121.643 119.300 -0.065 0.000 2.415 23 C HA 0.475 4.935 4.460 -0.000 0.000 0.369 23 C C 1.873 176.829 174.990 -0.057 0.000 1.279 23 C CA 0.179 59.161 59.018 -0.060 0.000 1.886 23 C CB -0.695 27.009 27.740 -0.060 0.000 2.468 23 C HN 0.757 nan 8.230 nan 0.000 0.553 24 A N 5.173 127.962 122.820 -0.052 0.000 2.067 24 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 24 A C 0.915 178.484 177.584 -0.025 0.000 1.158 24 A CA 1.029 53.041 52.037 -0.041 0.000 0.661 24 A CB -0.191 18.779 19.000 -0.050 0.000 0.801 24 A HN 0.843 nan 8.150 nan 0.000 0.452 25 L N 1.821 123.027 121.223 -0.029 0.000 2.599 25 L HA 0.268 4.607 4.340 -0.000 0.000 0.241 25 L C -2.455 174.467 176.870 0.087 0.000 1.207 25 L CA -1.827 53.023 54.840 0.017 0.000 0.987 25 L CB 0.948 42.953 42.059 -0.090 0.000 1.318 25 L HN 0.117 nan 8.230 nan 0.000 0.458 26 P HA -0.097 nan 4.420 nan 0.000 0.269 26 P C 0.303 177.735 177.300 0.220 0.000 1.209 26 P CA 0.303 63.358 63.100 -0.075 0.000 0.776 26 P CB 0.715 32.208 31.700 -0.346 0.000 0.876 27 W N -1.476 119.879 121.300 0.092 0.000 1.839 27 W HA -0.241 4.419 4.660 -0.000 0.000 0.248 27 W C 0.422 177.017 176.519 0.125 0.000 0.999 27 W CA 0.306 57.705 57.345 0.090 0.000 0.444 27 W CB -2.531 26.968 29.460 0.065 0.000 2.008 27 W HN 0.487 nan 8.180 nan 0.000 1.324 28 Y N 2.855 123.287 120.300 0.220 0.000 2.526 28 Y HA 0.202 4.752 4.550 -0.000 0.000 0.330 28 Y C 0.932 176.921 175.900 0.148 0.000 1.156 28 Y CA 0.969 59.165 58.100 0.160 0.000 1.419 28 Y CB 0.215 38.732 38.460 0.094 0.000 1.250 28 Y HN -0.003 nan 8.280 nan 0.000 0.540 29 H N 8.464 127.208 119.070 -0.543 0.000 2.581 29 H HA 0.356 4.912 4.556 -0.000 0.000 0.308 29 H C -2.452 172.525 175.328 -0.585 0.000 1.040 29 H CA -2.221 53.602 56.048 -0.375 0.000 1.231 29 H CB 1.084 30.722 29.762 -0.207 0.000 1.396 29 H HN 0.622 nan 8.280 nan 0.000 0.467 30 P HA 0.001 nan 4.420 nan 0.000 0.269 30 P C -0.259 176.908 177.300 -0.221 0.000 1.215 30 P CA -0.133 62.825 63.100 -0.237 0.000 0.780 30 P CB 0.552 32.197 31.700 -0.092 0.000 0.898 31 T N 1.879 116.405 114.554 -0.048 0.000 2.934 31 T HA 0.045 4.395 4.350 -0.000 0.000 0.306 31 T C 0.454 175.151 174.700 -0.004 0.000 1.042 31 T CA -0.228 61.873 62.100 0.002 0.000 1.145 31 T CB -0.082 68.805 68.868 0.031 0.000 0.982 31 T HN 0.420 nan 8.240 nan 0.000 0.544 32 K N 2.897 123.320 120.400 0.039 0.000 2.524 32 K HA 0.056 4.376 4.320 -0.000 0.000 0.279 32 K C 0.058 176.674 176.600 0.027 0.000 0.993 32 K CA -0.168 56.146 56.287 0.045 0.000 1.030 32 K CB 0.684 33.222 32.500 0.064 0.000 0.891 32 K HN 0.602 nan 8.250 nan 0.000 0.488 33 E N 3.857 124.071 120.200 0.024 0.000 2.289 33 E HA 0.152 4.502 4.350 -0.000 0.000 0.278 33 E C -0.142 176.484 176.600 0.044 0.000 1.032 33 E CA -0.681 55.734 56.400 0.025 0.000 0.854 33 E CB 0.576 30.289 29.700 0.022 0.000 1.046 33 E HN 0.613 nan 8.360 nan 0.000 0.409 34 I N 0.693 121.288 120.570 0.042 0.000 2.863 34 I HA 0.477 4.647 4.170 -0.000 0.000 0.311 34 I C -0.444 175.731 176.117 0.097 0.000 1.026 34 I CA -1.178 60.165 61.300 0.073 0.000 1.077 34 I CB 1.067 39.100 38.000 0.055 0.000 1.262 34 I HN 0.411 nan 8.210 nan 0.000 0.461 35 F N 4.398 124.349 119.950 0.002 0.000 2.456 35 F HA 0.591 5.118 4.527 -0.000 0.000 0.358 35 F C -0.679 175.120 175.800 -0.000 0.000 1.095 35 F CA -0.358 57.642 58.000 0.000 0.000 1.216 35 F CB 0.387 39.387 39.000 -0.000 0.000 1.125 35 F HN 0.252 nan 8.300 nan 0.000 0.549 36 I N 7.810 127.848 120.570 -0.887 0.000 2.466 36 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 36 I C -2.282 173.238 176.117 -0.994 0.000 1.026 36 I CA -2.093 58.777 61.300 -0.717 0.000 1.078 36 I CB 1.834 39.638 38.000 -0.328 0.000 1.249 36 I HN 0.475 nan 8.210 nan 0.000 0.429 37 P HA 0.214 nan 4.420 nan 0.000 0.269 37 P C 0.648 177.809 177.300 -0.232 0.000 1.215 37 P CA 0.340 63.189 63.100 -0.418 0.000 0.780 37 P CB 0.647 32.266 31.700 -0.136 0.000 0.898 38 G N 0.255 108.984 108.800 -0.118 0.000 2.132 38 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.228 38 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.228 38 G C 0.108 174.965 174.900 -0.071 0.000 1.000 38 G CA -0.077 44.979 45.100 -0.074 0.000 0.693 38 G HN 0.708 nan 8.290 nan 0.000 0.515 39 E N 0.005 120.161 120.200 -0.073 0.000 2.392 39 E HA 0.411 4.761 4.350 -0.000 0.000 0.264 39 E C 0.013 176.600 176.600 -0.023 0.000 1.024 39 E CA -0.287 56.083 56.400 -0.050 0.000 0.903 39 E CB 0.740 30.420 29.700 -0.033 0.000 0.963 39 E HN 0.203 nan 8.360 nan 0.000 0.432 40 V N 5.429 125.330 119.914 -0.022 0.000 2.495 40 V HA 0.201 4.321 4.120 -0.000 0.000 0.298 40 V C 0.510 176.599 176.094 -0.008 0.000 1.031 40 V CA -0.562 61.730 62.300 -0.013 0.000 0.871 40 V CB 1.651 33.464 31.823 -0.016 0.000 0.988 40 V HN 0.795 nan 8.190 nan 0.000 0.432 41 K N 2.212 122.612 120.400 -0.001 0.000 2.370 41 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 41 K C 0.412 177.014 176.600 0.003 0.000 1.070 41 K CA 0.098 56.386 56.287 0.001 0.000 0.998 41 K CB 0.519 33.022 32.500 0.005 0.000 0.911 41 K HN 0.596 nan 8.250 nan 0.000 0.533 42 N N 0.521 119.223 118.700 0.004 0.000 2.324 42 N HA 0.157 4.897 4.740 -0.000 0.000 0.285 42 N C 0.365 175.882 175.510 0.012 0.000 1.076 42 N CA -0.180 52.875 53.050 0.008 0.000 0.864 42 N CB 1.772 40.260 38.487 0.002 0.000 1.632 42 N HN -0.136 nan 8.380 nan 0.000 0.478 43 L N 2.280 123.518 121.223 0.025 0.000 2.353 43 L HA -0.102 4.238 4.340 -0.000 0.000 0.220 43 L C 2.151 179.041 176.870 0.032 0.000 1.133 43 L CA 0.674 55.536 54.840 0.038 0.000 0.798 43 L CB -0.260 41.850 42.059 0.084 0.000 0.922 43 L HN 0.589 nan 8.230 nan 0.000 0.445 44 I N 0.508 121.090 120.570 0.019 0.000 2.361 44 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 44 I C 2.284 178.415 176.117 0.024 0.000 1.133 44 I CA 1.518 62.841 61.300 0.038 0.000 1.413 44 I CB -0.172 37.842 38.000 0.023 0.000 1.073 44 I HN 0.248 nan 8.210 nan 0.000 0.424 45 E N -0.408 119.797 120.200 0.009 0.000 2.160 45 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 45 E C 2.117 178.710 176.600 -0.012 0.000 0.991 45 E CA 1.599 57.997 56.400 -0.003 0.000 0.810 45 E CB -0.246 29.451 29.700 -0.004 0.000 0.742 45 E HN 0.526 nan 8.360 nan 0.000 0.466 46 M N -0.400 119.197 119.600 -0.005 0.000 2.447 46 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 46 M C 1.993 178.271 176.300 -0.036 0.000 1.095 46 M CA 0.581 55.872 55.300 -0.015 0.000 1.125 46 M CB 0.301 32.902 32.600 0.001 0.000 1.389 46 M HN 0.146 nan 8.290 nan 0.000 0.459 47 C N 0.318 119.601 119.300 -0.028 0.000 2.481 47 C HA -0.036 4.424 4.460 -0.000 0.000 0.275 47 C C 2.236 177.126 174.990 -0.166 0.000 1.419 47 C CA 0.548 59.507 59.018 -0.099 0.000 1.773 47 C CB -1.061 26.673 27.740 -0.011 0.000 1.862 47 C HN 0.541 nan 8.230 nan 0.000 0.530 48 Q N 0.148 119.890 119.800 -0.097 0.000 2.403 48 Q HA 0.144 4.483 4.340 -0.000 0.000 0.203 48 Q C 0.056 175.993 176.000 -0.105 0.000 0.932 48 Q CA 0.367 56.109 55.803 -0.103 0.000 0.945 48 Q CB 0.349 29.053 28.738 -0.056 0.000 1.045 48 Q HN 0.428 nan 8.270 nan 0.000 0.511 49 V N 1.941 121.795 119.914 -0.099 0.000 2.394 49 V HA 0.118 4.238 4.120 -0.000 0.000 0.282 49 V C -0.111 175.926 176.094 -0.095 0.000 1.031 49 V CA -0.850 61.399 62.300 -0.085 0.000 0.881 49 V CB 1.569 33.356 31.823 -0.059 0.000 0.982 49 V HN 0.102 nan 8.190 nan 0.000 0.451 50 D N 3.328 123.679 120.400 -0.082 0.000 2.443 50 D HA 0.361 5.001 4.640 -0.000 0.000 0.239 50 D C 0.419 176.730 176.300 0.017 0.000 1.136 50 D CA 0.484 54.462 54.000 -0.037 0.000 0.879 50 D CB 1.272 42.074 40.800 0.003 0.000 1.195 50 D HN 0.804 nan 8.370 nan 0.000 0.443 51 T N -1.373 113.174 114.554 -0.012 0.000 2.896 51 T HA 0.573 4.923 4.350 -0.000 0.000 0.297 51 T C 0.056 174.671 174.700 -0.141 0.000 1.108 51 T CA -1.006 61.055 62.100 -0.065 0.000 1.004 51 T CB 0.795 69.611 68.868 -0.086 0.000 1.159 51 T HN 0.155 nan 8.240 nan 0.000 0.499 52 L N 1.684 122.741 121.223 -0.276 0.000 2.426 52 L HA 0.434 4.774 4.340 -0.000 0.000 0.271 52 L C 0.096 176.909 176.870 -0.094 0.000 1.169 52 L CA -0.808 53.802 54.840 -0.383 0.000 0.836 52 L CB 0.335 42.027 42.059 -0.611 0.000 1.112 52 L HN 0.549 nan 8.230 nan 0.000 0.465 53 I N 4.880 125.411 120.570 -0.065 0.000 2.325 53 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 53 I C -1.715 174.461 176.117 0.098 0.000 1.019 53 I CA -1.664 59.648 61.300 0.019 0.000 1.302 53 I CB 1.340 39.318 38.000 -0.037 0.000 1.401 53 I HN 0.396 nan 8.210 nan 0.000 0.485 54 P HA 0.089 nan 4.420 nan 0.000 0.225 54 P C 0.961 178.145 177.300 -0.194 0.000 1.768 54 P CA 0.213 63.106 63.100 -0.345 0.000 0.943 54 P CB 0.122 31.552 31.700 -0.451 0.000 1.936 55 I N 0.681 121.175 120.570 -0.127 0.000 2.454 55 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 55 I C 1.052 177.102 176.117 -0.111 0.000 1.156 55 I CA 1.156 62.379 61.300 -0.129 0.000 1.433 55 I CB 0.063 37.936 38.000 -0.211 0.000 1.082 55 I HN -0.004 nan 8.210 nan 0.000 0.432 56 N N 0.556 119.186 118.700 -0.115 0.000 2.558 56 N HA 0.046 4.786 4.740 -0.000 0.000 0.281 56 N C 0.117 175.564 175.510 -0.105 0.000 1.219 56 N CA 0.084 53.085 53.050 -0.082 0.000 0.942 56 N CB -0.124 38.331 38.487 -0.054 0.000 1.241 56 N HN 0.180 nan 8.380 nan 0.000 0.511 57 S N -1.105 114.525 115.700 -0.116 0.000 3.811 57 S HA 0.068 4.538 4.470 -0.000 0.000 0.205 57 S C 0.686 175.243 174.600 -0.072 0.000 1.445 57 S CA -0.742 57.387 58.200 -0.117 0.000 1.097 57 S CB -1.150 61.975 63.200 -0.125 0.000 1.350 57 S HN 0.325 nan 8.310 nan 0.000 0.471 58 T N -1.555 112.964 114.554 -0.058 0.000 2.828 58 T HA 0.216 4.566 4.350 -0.000 0.000 0.290 58 T C 1.046 175.720 174.700 -0.044 0.000 1.019 58 T CA -0.540 61.535 62.100 -0.041 0.000 1.031 58 T CB 0.824 69.675 68.868 -0.030 0.000 1.001 58 T HN 0.397 nan 8.240 nan 0.000 0.531 59 Q N 0.672 120.450 119.800 -0.036 0.000 2.135 59 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 59 Q C 2.261 178.242 176.000 -0.033 0.000 0.981 59 Q CA 2.123 57.905 55.803 -0.035 0.000 0.856 59 Q CB -0.467 28.253 28.738 -0.029 0.000 0.902 59 Q HN 0.921 nan 8.270 nan 0.000 0.425 60 S N -0.532 115.151 115.700 -0.028 0.000 2.481 60 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 60 S C 1.376 175.959 174.600 -0.029 0.000 0.996 60 S CA 0.893 59.079 58.200 -0.025 0.000 0.942 60 S CB -0.037 63.151 63.200 -0.019 0.000 0.768 60 S HN 0.385 nan 8.310 nan 0.000 0.520 61 N N 1.046 119.722 118.700 -0.040 0.000 2.415 61 N HA 0.309 5.049 4.740 -0.000 0.000 0.174 61 N C 0.334 175.805 175.510 -0.066 0.000 1.048 61 N CA 0.077 53.097 53.050 -0.050 0.000 0.895 61 N CB -0.099 38.351 38.487 -0.061 0.000 1.036 61 N HN 0.438 nan 8.380 nan 0.000 0.449 62 I N 1.012 121.540 120.570 -0.071 0.000 2.752 62 I HA -0.063 4.107 4.170 -0.000 0.000 0.289 62 I C 1.379 177.465 176.117 -0.051 0.000 1.197 62 I CA 0.826 62.079 61.300 -0.078 0.000 1.432 62 I CB 0.105 38.065 38.000 -0.066 0.000 1.359 62 I HN 0.331 nan 8.210 nan 0.000 0.571 63 G N 4.089 112.861 108.800 -0.046 0.000 2.159 63 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 63 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 63 G C -0.135 174.761 174.900 -0.007 0.000 0.986 63 G CA -0.383 44.706 45.100 -0.018 0.000 0.651 63 G HN 0.663 nan 8.290 nan 0.000 0.523 64 N N -0.599 118.092 118.700 -0.015 0.000 2.277 64 N HA 0.431 5.171 4.740 -0.000 0.000 0.286 64 N C 1.627 177.153 175.510 0.027 0.000 1.140 64 N CA 0.146 53.199 53.050 0.005 0.000 0.799 64 N CB 2.223 40.706 38.487 -0.007 0.000 1.596 64 N HN 0.533 nan 8.380 nan 0.000 0.473 65 V N 0.746 120.701 119.914 0.069 0.000 2.568 65 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 65 V C 1.977 178.142 176.094 0.119 0.000 1.072 65 V CA 2.272 64.659 62.300 0.144 0.000 1.084 65 V CB -1.090 30.790 31.823 0.095 0.000 0.676 65 V HN 0.704 nan 8.190 nan 0.000 0.469 66 S N 2.164 117.889 115.700 0.043 0.000 2.493 66 S HA -0.239 4.231 4.470 -0.000 0.000 0.243 66 S C 1.895 176.481 174.600 -0.023 0.000 0.991 66 S CA 1.722 59.933 58.200 0.019 0.000 0.957 66 S CB -0.964 62.238 63.200 0.004 0.000 0.756 66 S HN 0.898 nan 8.310 nan 0.000 0.521 67 M N -1.418 118.124 119.600 -0.096 0.000 2.557 67 M HA 0.169 4.649 4.480 -0.000 0.000 0.259 67 M C 0.919 177.031 176.300 -0.314 0.000 1.086 67 M CA 1.121 56.285 55.300 -0.227 0.000 1.096 67 M CB -0.661 31.738 32.600 -0.336 0.000 1.424 67 M HN 0.183 nan 8.290 nan 0.000 0.488 68 Y N 1.581 121.846 120.300 -0.058 0.000 2.458 68 Y HA 0.248 4.798 4.550 -0.000 0.000 0.256 68 Y C 0.977 176.827 175.900 -0.082 0.000 1.159 68 Y CA 0.025 58.071 58.100 -0.091 0.000 1.261 68 Y CB 0.108 38.499 38.460 -0.115 0.000 1.119 68 Y HN 0.332 nan 8.280 nan 0.000 0.524 69 T N -2.030 112.568 114.554 0.073 0.000 2.912 69 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 69 T C -0.728 174.006 174.700 0.057 0.000 1.030 69 T CA -0.794 61.344 62.100 0.064 0.000 1.020 69 T CB 2.216 71.120 68.868 0.059 0.000 1.056 69 T HN -0.255 nan 8.240 nan 0.000 0.480 70 V N 2.359 122.331 119.914 0.097 0.000 2.448 70 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 70 V C 0.340 176.514 176.094 0.134 0.000 1.025 70 V CA -0.761 61.609 62.300 0.118 0.000 0.859 70 V CB 1.796 33.728 31.823 0.181 0.000 0.988 70 V HN 1.145 nan 8.190 nan 0.000 0.431 71 T N 6.759 121.375 114.554 0.104 0.000 2.856 71 T HA 0.665 5.015 4.350 -0.000 0.000 0.292 71 T C -0.246 174.529 174.700 0.125 0.000 0.980 71 T CA -0.103 62.054 62.100 0.096 0.000 1.091 71 T CB 0.606 69.502 68.868 0.047 0.000 0.936 71 T HN 0.350 nan 8.240 nan 0.000 0.503 72 L N 2.581 123.898 121.223 0.157 0.000 2.333 72 L HA 0.823 5.163 4.340 -0.000 0.000 0.269 72 L C 0.146 176.909 176.870 -0.178 0.000 1.010 72 L CA -0.757 54.212 54.840 0.214 0.000 0.818 72 L CB 2.064 44.415 42.059 0.488 0.000 1.306 72 L HN 0.846 nan 8.230 nan 0.000 0.430 73 S N 0.453 115.936 115.700 -0.361 0.000 2.615 73 S HA 0.548 5.018 4.470 -0.000 0.000 0.268 73 S C -3.161 171.074 174.600 -0.608 0.000 1.146 73 S CA -1.353 56.263 58.200 -0.973 0.000 0.818 73 S CB 1.604 64.524 63.200 -0.467 0.000 1.111 73 S HN 0.235 nan 8.310 nan 0.000 0.465 74 P HA 0.244 nan 4.420 nan 0.000 0.263 74 P C -0.841 176.332 177.300 -0.212 0.000 1.195 74 P CA 0.162 63.181 63.100 -0.135 0.000 0.762 74 P CB 0.264 31.951 31.700 -0.022 0.000 0.799 75 Q N 1.497 121.137 119.800 -0.267 0.000 2.226 75 Q HA 0.279 4.619 4.340 -0.000 0.000 0.256 75 Q C 1.120 177.024 176.000 -0.161 0.000 0.962 75 Q CA -0.094 55.536 55.803 -0.290 0.000 0.887 75 Q CB 1.196 29.633 28.738 -0.501 0.000 1.282 75 Q HN 0.466 nan 8.270 nan 0.000 0.449 76 T N -2.734 111.747 114.554 -0.121 0.000 3.015 76 T HA 0.236 4.586 4.350 -0.000 0.000 0.250 76 T C 0.395 175.058 174.700 -0.062 0.000 1.057 76 T CA 0.193 62.248 62.100 -0.074 0.000 1.066 76 T CB 0.576 69.411 68.868 -0.055 0.000 0.959 76 T HN 0.195 nan 8.240 nan 0.000 0.488 77 K N 1.283 121.640 120.400 -0.070 0.000 2.207 77 K HA 0.596 4.916 4.320 -0.000 0.000 0.255 77 K C -0.701 175.871 176.600 -0.046 0.000 0.941 77 K CA -0.701 55.561 56.287 -0.042 0.000 0.825 77 K CB 2.359 34.846 32.500 -0.021 0.000 1.119 77 K HN 0.167 nan 8.250 nan 0.000 0.430 78 L N 1.319 122.532 121.223 -0.017 0.000 2.436 78 L HA 0.196 4.536 4.340 -0.000 0.000 0.265 78 L C 0.875 177.778 176.870 0.055 0.000 1.168 78 L CA 0.036 54.877 54.840 0.003 0.000 0.815 78 L CB 0.667 42.727 42.059 0.002 0.000 1.109 78 L HN 0.962 nan 8.230 nan 0.000 0.462 79 A N 1.069 123.953 122.820 0.107 0.000 2.783 79 A HA -0.166 4.154 4.320 -0.000 0.000 0.292 79 A C 0.483 178.272 177.584 0.342 0.000 1.495 79 A CA 0.507 52.661 52.037 0.196 0.000 0.787 79 A CB -1.800 17.245 19.000 0.075 0.000 1.017 79 A HN 0.699 nan 8.150 nan 0.000 0.516 80 E N 0.301 120.695 120.200 0.322 0.000 2.383 80 E HA 0.187 4.537 4.350 -0.000 0.000 0.264 80 E C 0.498 177.297 176.600 0.333 0.000 1.050 80 E CA -0.163 56.424 56.400 0.312 0.000 0.896 80 E CB 0.574 30.382 29.700 0.180 0.000 0.982 80 E HN 0.726 nan 8.360 nan 0.000 0.424 81 E N 2.190 122.400 120.200 0.018 0.000 2.313 81 E HA 0.086 4.436 4.350 -0.000 0.000 0.276 81 E C 0.509 176.893 176.600 -0.359 0.000 1.031 81 E CA -0.141 55.877 56.400 -0.636 0.000 0.857 81 E CB 0.571 29.704 29.700 -0.945 0.000 1.040 81 E HN 0.450 nan 8.360 nan 0.000 0.408 82 I N 4.138 124.408 120.570 -0.500 0.000 2.729 82 I HA 0.134 4.304 4.170 -0.000 0.000 0.256 82 I C 0.167 176.215 176.117 -0.116 0.000 1.115 82 I CA 0.162 61.306 61.300 -0.261 0.000 1.446 82 I CB 0.221 38.016 38.000 -0.342 0.000 1.176 82 I HN 0.471 nan 8.210 nan 0.000 0.446 83 F N 0.093 119.869 119.950 -0.291 0.000 2.773 83 F HA 0.807 5.334 4.527 -0.000 0.000 0.314 83 F C -1.607 174.065 175.800 -0.213 0.000 1.160 83 F CA -1.550 56.340 58.000 -0.184 0.000 0.920 83 F CB 1.011 39.969 39.000 -0.069 0.000 1.323 83 F HN -0.227 nan 8.300 nan 0.000 0.457 84 A N 2.322 125.343 122.820 0.334 0.000 2.491 84 A HA 0.797 5.117 4.320 -0.000 0.000 0.293 84 A C -1.430 176.310 177.584 0.261 0.000 1.047 84 A CA -0.186 51.974 52.037 0.206 0.000 0.735 84 A CB 0.993 19.975 19.000 -0.030 0.000 1.281 84 A HN 1.705 nan 8.150 nan 0.000 0.398 85 I N -1.617 119.136 120.570 0.306 0.000 3.102 85 I HA 0.631 4.801 4.170 -0.000 0.000 0.310 85 I C -0.640 175.668 176.117 0.319 0.000 1.246 85 I CA -1.223 60.228 61.300 0.253 0.000 0.979 85 I CB 2.038 40.146 38.000 0.181 0.000 1.267 85 I HN 0.475 nan 8.210 nan 0.000 0.451 86 K N 1.368 121.942 120.400 0.291 0.000 2.202 86 K HA 0.333 4.653 4.320 -0.000 0.000 0.264 86 K C 0.404 177.120 176.600 0.193 0.000 1.010 86 K CA -0.557 55.885 56.287 0.258 0.000 0.940 86 K CB 2.063 34.681 32.500 0.196 0.000 0.983 86 K HN 0.470 nan 8.250 nan 0.000 0.475 87 V N 1.452 121.469 119.914 0.172 0.000 3.235 87 V HA -0.104 4.015 4.120 -0.000 0.000 0.259 87 V C -0.042 176.180 176.094 0.214 0.000 1.133 87 V CA 0.912 63.341 62.300 0.215 0.000 1.128 87 V CB -0.306 31.653 31.823 0.226 0.000 0.757 87 V HN 0.759 nan 8.190 nan 0.000 0.469 88 D N 0.791 121.296 120.400 0.176 0.000 2.554 88 D HA -0.084 4.556 4.640 -0.000 0.000 0.251 88 D C 1.121 177.358 176.300 -0.105 0.000 1.213 88 D CA 0.207 54.277 54.000 0.116 0.000 0.900 88 D CB 1.254 42.153 40.800 0.164 0.000 1.135 88 D HN 0.136 nan 8.370 nan 0.000 0.522 89 I N 3.178 123.464 120.570 -0.473 0.000 2.381 89 I HA -0.278 3.892 4.170 -0.000 0.000 0.255 89 I C 1.827 177.769 176.117 -0.292 0.000 1.140 89 I CA 1.485 62.492 61.300 -0.488 0.000 1.404 89 I CB 0.096 37.593 38.000 -0.838 0.000 1.075 89 I HN 0.471 nan 8.210 nan 0.000 0.433 90 A N -1.069 121.612 122.820 -0.232 0.000 2.503 90 A HA 0.394 4.714 4.320 -0.000 0.000 0.263 90 A C 1.051 178.545 177.584 -0.151 0.000 1.258 90 A CA 0.309 52.257 52.037 -0.149 0.000 0.936 90 A CB -0.548 18.410 19.000 -0.071 0.000 1.070 90 A HN 0.403 nan 8.150 nan 0.000 0.522 91 S N -0.451 115.183 115.700 -0.110 0.000 2.707 91 S HA 0.482 4.952 4.470 -0.000 0.000 0.276 91 S C -0.175 174.313 174.600 -0.186 0.000 1.179 91 S CA -0.572 57.585 58.200 -0.071 0.000 0.992 91 S CB 0.354 63.590 63.200 0.061 0.000 1.030 91 S HN 0.426 nan 8.310 nan 0.000 0.554 92 H N 1.408 120.502 119.070 0.041 0.000 2.487 92 H HA 0.305 4.861 4.556 -0.000 0.000 0.333 92 H C -1.461 173.893 175.328 0.042 0.000 1.114 92 H CA -1.516 54.548 56.048 0.028 0.000 1.310 92 H CB 1.029 30.802 29.762 0.018 0.000 1.462 92 H HN 0.610 nan 8.280 nan 0.000 0.516 93 P HA 0.051 nan 4.420 nan 0.000 0.253 93 P C 1.099 178.396 177.300 -0.004 0.000 1.260 93 P CA 0.212 63.352 63.100 0.067 0.000 0.800 93 P CB 0.337 32.053 31.700 0.027 0.000 1.162 94 L N -0.340 120.868 121.223 -0.025 0.000 2.217 94 L HA -0.062 4.277 4.340 -0.000 0.000 0.211 94 L C 2.665 179.462 176.870 -0.123 0.000 1.107 94 L CA 0.928 55.736 54.840 -0.054 0.000 0.783 94 L CB -0.916 41.125 42.059 -0.030 0.000 0.919 94 L HN -0.037 nan 8.230 nan 0.000 0.442 95 A N 0.657 123.342 122.820 -0.226 0.000 1.915 95 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 95 A C 2.300 179.804 177.584 -0.132 0.000 1.198 95 A CA 2.787 54.661 52.037 -0.271 0.000 0.647 95 A CB -1.179 17.448 19.000 -0.622 0.000 0.825 95 A HN 0.517 nan 8.150 nan 0.000 0.456 96 T N -1.845 112.666 114.554 -0.070 0.000 3.148 96 T HA 0.180 4.530 4.350 -0.000 0.000 0.253 96 T C 0.826 175.525 174.700 -0.000 0.000 1.134 96 T CA 0.809 62.903 62.100 -0.010 0.000 1.051 96 T CB -1.298 67.590 68.868 0.033 0.000 0.959 96 T HN 0.696 nan 8.240 nan 0.000 0.525 97 T N 0.127 114.663 114.554 -0.030 0.000 2.813 97 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 97 T C 1.211 175.884 174.700 -0.045 0.000 1.036 97 T CA -0.755 61.321 62.100 -0.040 0.000 1.044 97 T CB 0.820 69.637 68.868 -0.086 0.000 0.993 97 T HN 0.009 nan 8.240 nan 0.000 0.535 98 L N 1.394 122.587 121.223 -0.050 0.000 2.042 98 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 98 L C 2.337 179.186 176.870 -0.035 0.000 1.076 98 L CA 1.508 56.330 54.840 -0.031 0.000 0.749 98 L CB -0.947 41.089 42.059 -0.038 0.000 0.893 98 L HN 0.871 nan 8.230 nan 0.000 0.432 99 I N -1.117 119.393 120.570 -0.100 0.000 2.394 99 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 99 I C 2.142 178.212 176.117 -0.079 0.000 1.136 99 I CA 1.309 62.530 61.300 -0.132 0.000 1.425 99 I CB -0.465 37.342 38.000 -0.322 0.000 1.079 99 I HN 0.367 nan 8.210 nan 0.000 0.425 100 G N -0.004 108.736 108.800 -0.099 0.000 2.403 100 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 100 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 100 G C 1.495 176.376 174.900 -0.032 0.000 1.154 100 G CA 0.267 45.313 45.100 -0.090 0.000 0.784 100 G HN 0.334 nan 8.290 nan 0.000 0.538 101 E N 0.434 120.633 120.200 -0.002 0.000 2.072 101 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 101 E C 2.597 179.281 176.600 0.140 0.000 0.985 101 E CA 0.483 56.903 56.400 0.032 0.000 0.801 101 E CB -0.113 29.621 29.700 0.056 0.000 0.750 101 E HN 0.494 nan 8.360 nan 0.000 0.452 102 I N 1.060 121.749 120.570 0.198 0.000 2.252 102 I HA -0.201 3.968 4.170 -0.000 0.000 0.245 102 I C 2.487 178.857 176.117 0.420 0.000 1.102 102 I CA 0.871 62.382 61.300 0.351 0.000 1.385 102 I CB -0.330 37.821 38.000 0.251 0.000 1.064 102 I HN -0.023 nan 8.210 nan 0.000 0.414 103 A N -0.001 122.980 122.820 0.268 0.000 2.019 103 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 103 A C 2.333 180.064 177.584 0.246 0.000 1.164 103 A CA 1.788 53.989 52.037 0.273 0.000 0.644 103 A CB -0.545 18.530 19.000 0.126 0.000 0.805 103 A HN 0.381 nan 8.150 nan 0.000 0.449 104 S N -1.749 114.022 115.700 0.118 0.000 2.607 104 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 104 S C 0.769 175.311 174.600 -0.096 0.000 0.969 104 S CA 0.377 58.569 58.200 -0.013 0.000 0.927 104 S CB -0.378 62.745 63.200 -0.128 0.000 0.772 104 S HN 0.668 nan 8.310 nan 0.000 0.533 105 Y N -0.036 120.314 120.300 0.084 0.000 2.485 105 Y HA 0.434 4.984 4.550 -0.000 0.000 0.260 105 Y C -0.129 175.499 175.900 -0.453 0.000 1.173 105 Y CA -0.695 57.317 58.100 -0.147 0.000 1.252 105 Y CB 0.174 38.525 38.460 -0.182 0.000 1.123 105 Y HN 0.106 nan 8.280 nan 0.000 0.524 106 F N -2.143 117.896 119.950 0.147 0.000 2.603 106 F HA 0.322 4.848 4.527 -0.000 0.000 0.317 106 F C 1.172 177.021 175.800 0.082 0.000 1.066 106 F CA -0.831 57.222 58.000 0.088 0.000 0.941 106 F CB 1.550 40.600 39.000 0.083 0.000 1.291 106 F HN -0.388 nan 8.300 nan 0.000 0.472 107 T N -1.882 112.785 114.554 0.188 0.000 3.031 107 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 107 T C 0.044 174.915 174.700 0.285 0.000 1.060 107 T CA 0.793 62.980 62.100 0.145 0.000 1.135 107 T CB -0.251 68.566 68.868 -0.086 0.000 0.896 107 T HN 0.443 nan 8.240 nan 0.000 0.472 108 H N -0.286 118.896 119.070 0.187 0.000 2.679 108 H HA 0.540 5.096 4.556 -0.000 0.000 0.367 108 H C -0.974 174.510 175.328 0.260 0.000 1.162 108 H CA -1.510 54.609 56.048 0.119 0.000 1.181 108 H CB 1.891 31.561 29.762 -0.154 0.000 1.693 108 H HN 0.308 nan 8.280 nan 0.000 0.538 109 W N 1.005 122.412 121.300 0.178 0.000 3.083 109 W HA 0.648 5.308 4.660 -0.000 0.000 0.333 109 W C -1.742 174.618 176.519 -0.265 0.000 1.217 109 W CA -0.987 56.318 57.345 -0.066 0.000 1.170 109 W CB 1.652 31.103 29.460 -0.016 0.000 1.437 109 W HN 0.641 nan 8.180 nan 0.000 0.557 110 T N 0.016 114.131 114.554 -0.731 0.000 2.739 110 T HA 0.653 5.003 4.350 -0.000 0.000 0.303 110 T C -0.259 173.768 174.700 -1.122 0.000 1.389 110 T CA 0.768 61.791 62.100 -1.795 0.000 1.001 110 T CB 0.882 68.608 68.868 -1.905 0.000 1.436 110 T HN 2.068 nan 8.240 nan 0.000 0.500 111 G N 1.240 109.276 108.800 -1.272 0.000 2.603 111 G HA2 0.121 4.081 3.960 -0.000 0.000 0.686 111 G HA3 0.121 4.081 3.960 -0.000 0.000 0.686 111 G C -0.682 174.371 174.900 0.255 0.000 1.286 111 G CA -0.199 44.720 45.100 -0.302 0.000 0.871 111 G HN 1.053 nan 8.290 nan 0.000 0.568 112 S N -0.535 115.326 115.700 0.269 0.000 2.578 112 S HA 0.752 5.222 4.470 -0.000 0.000 0.283 112 S C 0.401 175.149 174.600 0.247 0.000 1.195 112 S CA -0.583 57.791 58.200 0.290 0.000 1.050 112 S CB 1.261 64.568 63.200 0.179 0.000 1.012 112 S HN 0.649 nan 8.310 nan 0.000 0.511 113 L N 2.105 123.453 121.223 0.209 0.000 2.331 113 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 113 L C 0.217 177.088 176.870 0.002 0.000 1.022 113 L CA -0.696 54.165 54.840 0.035 0.000 0.812 113 L CB 1.307 43.415 42.059 0.081 0.000 1.257 113 L HN 0.505 nan 8.230 nan 0.000 0.435 114 R N 2.060 122.442 120.500 -0.197 0.000 2.288 114 R HA 0.479 4.819 4.340 -0.000 0.000 0.326 114 R C -1.654 174.482 176.300 -0.274 0.000 0.959 114 R CA -0.399 55.627 56.100 -0.124 0.000 0.834 114 R CB 0.632 30.852 30.300 -0.133 0.000 1.157 114 R HN 0.331 nan 8.270 nan 0.000 0.470 115 F N 2.027 121.955 119.950 -0.036 0.000 2.427 115 F HA 0.408 4.935 4.527 -0.000 0.000 0.346 115 F C 0.172 175.854 175.800 -0.197 0.000 1.120 115 F CA -0.230 57.710 58.000 -0.100 0.000 1.033 115 F CB 2.212 41.272 39.000 0.101 0.000 1.126 115 F HN 0.365 nan 8.300 nan 0.000 0.462 116 S N 3.172 118.685 115.700 -0.312 0.000 2.568 116 S HA 0.782 5.251 4.470 -0.000 0.000 0.302 116 S C -1.317 172.910 174.600 -0.621 0.000 1.082 116 S CA -0.644 57.354 58.200 -0.336 0.000 1.009 116 S CB 1.309 64.293 63.200 -0.360 0.000 1.069 116 S HN 0.318 nan 8.310 nan 0.000 0.500 117 F N 1.447 121.373 119.950 -0.040 0.000 2.557 117 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 117 F C -0.213 175.612 175.800 0.041 0.000 1.141 117 F CA -0.718 57.327 58.000 0.076 0.000 0.922 117 F CB 1.580 40.569 39.000 -0.019 0.000 1.194 117 F HN 0.355 nan 8.300 nan 0.000 0.443 118 M N 4.769 124.683 119.600 0.523 0.000 2.167 118 M HA 0.477 4.957 4.480 -0.000 0.000 0.333 118 M C -1.528 175.152 176.300 0.633 0.000 1.030 118 M CA -0.762 54.841 55.300 0.505 0.000 0.963 118 M CB 1.051 33.905 32.600 0.422 0.000 1.589 118 M HN 0.601 nan 8.290 nan 0.000 0.431 119 F N 5.117 125.420 119.950 0.589 0.000 2.443 119 F HA 0.307 4.834 4.527 -0.000 0.000 0.353 119 F C -0.219 175.729 175.800 0.246 0.000 1.101 119 F CA -0.110 58.125 58.000 0.392 0.000 1.226 119 F CB 0.802 39.938 39.000 0.226 0.000 1.140 119 F HN 0.680 nan 8.300 nan 0.000 0.557 120 C N 5.444 124.432 119.300 -0.519 0.000 2.849 120 C HA 0.433 4.893 4.460 -0.000 0.000 0.271 120 C C 1.154 175.844 174.990 -0.500 0.000 1.519 120 C CA -0.388 58.424 59.018 -0.342 0.000 1.783 120 C CB -1.140 26.528 27.740 -0.121 0.000 2.869 120 C HN 1.019 nan 8.230 nan 0.000 0.527 121 G N 1.198 109.357 108.800 -1.068 0.000 2.535 121 G HA2 0.457 4.416 3.960 -0.000 0.000 0.282 121 G HA3 0.457 4.416 3.960 -0.000 0.000 0.282 121 G C 0.381 175.224 174.900 -0.096 0.000 1.350 121 G CA 0.341 45.155 45.100 -0.477 0.000 1.039 121 G HN 0.449 nan 8.290 nan 0.000 0.509 122 T N -3.147 111.424 114.554 0.028 0.000 2.813 122 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 122 T C 1.655 176.406 174.700 0.085 0.000 1.036 122 T CA 0.509 62.638 62.100 0.049 0.000 1.044 122 T CB 1.164 70.061 68.868 0.048 0.000 0.993 122 T HN 0.974 nan 8.240 nan 0.000 0.535 123 A N 0.992 123.850 122.820 0.064 0.000 2.172 123 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 123 A C 2.028 179.637 177.584 0.043 0.000 1.154 123 A CA 1.232 53.309 52.037 0.066 0.000 0.701 123 A CB -1.084 17.945 19.000 0.050 0.000 0.789 123 A HN 0.930 nan 8.150 nan 0.000 0.465 124 N N -1.110 117.608 118.700 0.029 0.000 2.230 124 N HA 0.061 4.801 4.740 -0.000 0.000 0.202 124 N C -0.624 174.866 175.510 -0.033 0.000 1.119 124 N CA 0.057 53.107 53.050 0.001 0.000 0.851 124 N CB 0.358 38.848 38.487 0.006 0.000 0.990 124 N HN 0.199 nan 8.380 nan 0.000 0.497 125 T N 0.352 114.890 114.554 -0.027 0.000 2.771 125 T HA 0.240 4.590 4.350 -0.000 0.000 0.291 125 T C 0.347 174.904 174.700 -0.238 0.000 0.954 125 T CA -0.449 61.561 62.100 -0.149 0.000 1.045 125 T CB 1.266 70.093 68.868 -0.069 0.000 0.917 125 T HN 0.125 nan 8.240 nan 0.000 0.484 126 T N 1.219 115.567 114.554 -0.343 0.000 2.950 126 T HA 0.854 5.204 4.350 -0.000 0.000 0.288 126 T C -0.846 173.570 174.700 -0.474 0.000 1.035 126 T CA -0.956 60.928 62.100 -0.359 0.000 1.028 126 T CB 1.572 70.311 68.868 -0.215 0.000 1.109 126 T HN 0.495 nan 8.240 nan 0.000 0.514 127 L N -0.311 120.629 121.223 -0.472 0.000 2.789 127 L HA 0.585 4.925 4.340 -0.000 0.000 0.254 127 L C -2.036 174.584 176.870 -0.417 0.000 0.952 127 L CA -0.533 54.052 54.840 -0.424 0.000 0.942 127 L CB 1.668 43.361 42.059 -0.610 0.000 1.502 127 L HN 0.903 nan 8.230 nan 0.000 0.425 128 K N 3.083 123.338 120.400 -0.242 0.000 2.426 128 K HA 0.844 5.164 4.320 -0.000 0.000 0.254 128 K C -1.668 174.857 176.600 -0.125 0.000 0.936 128 K CA -0.773 55.399 56.287 -0.191 0.000 0.801 128 K CB 2.599 35.053 32.500 -0.078 0.000 1.139 128 K HN 0.409 nan 8.250 nan 0.000 0.424 129 V N 3.496 123.338 119.914 -0.121 0.000 2.914 129 V HA 0.480 4.600 4.120 -0.000 0.000 0.314 129 V C -1.123 175.016 176.094 0.075 0.000 1.084 129 V CA -1.038 61.230 62.300 -0.054 0.000 0.963 129 V CB 2.328 34.081 31.823 -0.117 0.000 1.025 129 V HN 0.632 nan 8.190 nan 0.000 0.432 130 L N 4.360 125.628 121.223 0.074 0.000 2.319 130 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 130 L C -1.294 175.638 176.870 0.102 0.000 1.005 130 L CA -0.328 54.584 54.840 0.121 0.000 0.828 130 L CB 1.088 43.200 42.059 0.088 0.000 1.227 130 L HN 0.545 nan 8.230 nan 0.000 0.415 131 L N 5.672 126.952 121.223 0.096 0.000 2.272 131 L HA 0.758 5.098 4.340 -0.000 0.000 0.289 131 L C -0.043 176.913 176.870 0.144 0.000 1.032 131 L CA -0.195 54.656 54.840 0.017 0.000 0.810 131 L CB 1.559 43.586 42.059 -0.053 0.000 1.205 131 L HN 0.710 nan 8.230 nan 0.000 0.422 132 A N 3.123 126.031 122.820 0.147 0.000 2.374 132 A HA 0.649 4.969 4.320 -0.000 0.000 0.317 132 A C -1.784 175.944 177.584 0.241 0.000 1.094 132 A CA -0.440 51.723 52.037 0.209 0.000 0.765 132 A CB 1.325 20.417 19.000 0.152 0.000 1.268 132 A HN 0.551 nan 8.150 nan 0.000 0.438 133 Y N 1.413 121.785 120.300 0.121 0.000 2.328 133 Y HA 0.589 5.138 4.550 -0.000 0.000 0.337 133 Y C -0.429 175.536 175.900 0.109 0.000 0.966 133 Y CA -0.730 57.432 58.100 0.102 0.000 1.136 133 Y CB 1.594 40.111 38.460 0.095 0.000 1.170 133 Y HN 0.505 nan 8.280 nan 0.000 0.470 134 T N 9.788 124.160 114.554 -0.303 0.000 2.781 134 T HA 0.348 4.697 4.350 -0.000 0.000 0.305 134 T C -2.646 171.667 174.700 -0.646 0.000 1.001 134 T CA -1.354 60.544 62.100 -0.336 0.000 0.950 134 T CB 0.873 69.767 68.868 0.042 0.000 0.955 134 T HN 0.456 nan 8.240 nan 0.000 0.471 135 P HA 0.151 nan 4.420 nan 0.000 0.270 135 P C -2.073 175.082 177.300 -0.241 0.000 1.223 135 P CA -1.131 61.655 63.100 -0.524 0.000 0.785 135 P CB -0.125 31.379 31.700 -0.327 0.000 0.923 136 P HA 0.011 nan 4.420 nan 0.000 0.274 136 P C 0.565 177.827 177.300 -0.064 0.000 1.264 136 P CA 0.450 63.483 63.100 -0.112 0.000 0.795 136 P CB 0.085 31.715 31.700 -0.117 0.000 1.064 137 G N -1.287 107.499 108.800 -0.024 0.000 2.141 137 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.231 137 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.231 137 G C -0.125 174.787 174.900 0.020 0.000 0.984 137 G CA 0.214 45.314 45.100 -0.001 0.000 0.660 137 G HN 0.704 nan 8.290 nan 0.000 0.525 138 I N -0.841 119.758 120.570 0.048 0.000 2.984 138 I HA 0.621 4.791 4.170 -0.000 0.000 0.303 138 I C 0.642 176.849 176.117 0.150 0.000 1.381 138 I CA -0.489 60.852 61.300 0.068 0.000 0.988 138 I CB 1.458 39.480 38.000 0.037 0.000 1.307 138 I HN 0.274 nan 8.210 nan 0.000 0.460 139 G N 2.885 111.757 108.800 0.121 0.000 2.616 139 G HA2 0.278 4.238 3.960 -0.000 0.000 0.268 139 G HA3 0.278 4.238 3.960 -0.000 0.000 0.268 139 G C -0.798 174.148 174.900 0.077 0.000 1.213 139 G CA -0.630 44.549 45.100 0.131 0.000 0.926 139 G HN 0.805 nan 8.290 nan 0.000 0.523 140 K N 0.798 121.058 120.400 -0.233 0.000 2.355 140 K HA 0.214 4.534 4.320 -0.000 0.000 0.270 140 K C -2.305 174.244 176.600 -0.085 0.000 1.003 140 K CA -0.992 55.061 56.287 -0.390 0.000 0.957 140 K CB 0.621 32.629 32.500 -0.819 0.000 0.939 140 K HN 0.211 nan 8.250 nan 0.000 0.482 141 P HA -0.027 nan 4.420 nan 0.000 0.265 141 P C -0.655 176.724 177.300 0.132 0.000 1.193 141 P CA -0.012 63.119 63.100 0.051 0.000 0.765 141 P CB 0.678 32.408 31.700 0.049 0.000 0.823 142 R N 0.812 121.347 120.500 0.059 0.000 2.312 142 R HA 0.152 4.492 4.340 -0.000 0.000 0.205 142 R C 0.751 177.130 176.300 0.130 0.000 0.904 142 R CA 0.193 56.362 56.100 0.116 0.000 1.052 142 R CB 0.166 30.490 30.300 0.040 0.000 1.014 142 R HN 0.670 nan 8.270 nan 0.000 0.503 143 S N -1.513 114.091 115.700 -0.161 0.000 2.625 143 S HA 0.282 4.752 4.470 -0.000 0.000 0.271 143 S C 0.239 174.038 174.600 -1.335 0.000 1.161 143 S CA -1.072 56.808 58.200 -0.533 0.000 0.820 143 S CB 2.405 65.441 63.200 -0.274 0.000 1.137 143 S HN 0.043 nan 8.310 nan 0.000 0.470 144 R N 0.922 120.567 120.500 -1.424 0.000 2.081 144 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 144 R C 2.151 177.991 176.300 -0.767 0.000 1.131 144 R CA 1.676 56.938 56.100 -1.398 0.000 0.960 144 R CB -0.400 29.495 30.300 -0.676 0.000 0.856 144 R HN 0.774 nan 8.270 nan 0.000 0.436 145 K N 0.645 120.751 120.400 -0.491 0.000 2.063 145 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 145 K C 1.897 178.313 176.600 -0.307 0.000 1.048 145 K CA 1.929 58.022 56.287 -0.323 0.000 0.928 145 K CB -0.090 32.282 32.500 -0.215 0.000 0.713 145 K HN 0.245 nan 8.250 nan 0.000 0.442 146 E N -0.432 119.576 120.200 -0.319 0.000 2.110 146 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 146 E C 1.751 178.211 176.600 -0.233 0.000 0.988 146 E CA 0.944 57.208 56.400 -0.228 0.000 0.804 146 E CB -0.045 29.547 29.700 -0.182 0.000 0.745 146 E HN 0.453 nan 8.360 nan 0.000 0.458 147 A N 1.023 123.628 122.820 -0.360 0.000 1.897 147 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 147 A C 2.133 179.562 177.584 -0.259 0.000 1.181 147 A CA 1.703 53.583 52.037 -0.261 0.000 0.620 147 A CB -0.550 18.257 19.000 -0.321 0.000 0.821 147 A HN 0.414 nan 8.150 nan 0.000 0.443 148 M N -0.559 118.796 119.600 -0.408 0.000 2.632 148 M HA 0.146 4.626 4.480 -0.000 0.000 0.256 148 M C 1.183 177.294 176.300 -0.314 0.000 1.080 148 M CA 1.400 56.354 55.300 -0.577 0.000 1.084 148 M CB -0.904 31.298 32.600 -0.663 0.000 1.439 148 M HN 0.185 nan 8.290 nan 0.000 0.509 149 L N 0.236 121.355 121.223 -0.173 0.000 2.465 149 L HA 0.165 4.505 4.340 -0.000 0.000 0.224 149 L C 1.684 178.549 176.870 -0.009 0.000 1.145 149 L CA 0.220 55.017 54.840 -0.071 0.000 0.834 149 L CB -0.977 41.035 42.059 -0.078 0.000 0.944 149 L HN 0.595 nan 8.230 nan 0.000 0.451 150 G N -0.984 107.813 108.800 -0.004 0.000 2.641 150 G HA2 0.244 4.204 3.960 -0.000 0.000 0.239 150 G HA3 0.244 4.204 3.960 -0.000 0.000 0.239 150 G C -0.460 174.539 174.900 0.165 0.000 1.402 150 G CA -0.313 44.802 45.100 0.025 0.000 1.046 150 G HN -0.084 nan 8.290 nan 0.000 0.565 151 T N 1.193 115.829 114.554 0.138 0.000 2.870 151 T HA 0.452 4.802 4.350 -0.000 0.000 0.300 151 T C -0.113 174.761 174.700 0.290 0.000 0.989 151 T CA 0.304 62.527 62.100 0.204 0.000 1.139 151 T CB 0.079 69.112 68.868 0.274 0.000 0.920 151 T HN 0.726 nan 8.240 nan 0.000 0.537 152 H N -0.418 118.710 119.070 0.097 0.000 2.981 152 H HA 0.656 5.212 4.556 -0.000 0.000 0.327 152 H C -2.070 173.308 175.328 0.084 0.000 1.342 152 H CA -0.999 55.104 56.048 0.092 0.000 1.123 152 H CB 0.717 30.515 29.762 0.060 0.000 1.851 152 H HN 0.358 nan 8.280 nan 0.000 0.531 153 V N 1.470 121.482 119.914 0.164 0.000 2.686 153 V HA 0.252 4.372 4.120 -0.000 0.000 0.306 153 V C -0.292 175.921 176.094 0.198 0.000 1.065 153 V CA -0.872 61.489 62.300 0.103 0.000 0.894 153 V CB 1.926 33.807 31.823 0.097 0.000 1.004 153 V HN 0.585 nan 8.190 nan 0.000 0.424 154 V N 4.355 124.380 119.914 0.185 0.000 2.364 154 V HA 0.310 4.430 4.120 -0.000 0.000 0.272 154 V C -0.639 175.597 176.094 0.237 0.000 1.036 154 V CA -0.406 62.014 62.300 0.200 0.000 0.880 154 V CB 1.202 33.119 31.823 0.156 0.000 0.991 154 V HN 0.878 nan 8.190 nan 0.000 0.460 155 W N 6.099 127.411 121.300 0.020 0.000 2.335 155 W HA 0.535 5.194 4.660 -0.000 0.000 0.307 155 W C -0.436 176.073 176.519 -0.017 0.000 1.117 155 W CA -1.518 55.833 57.345 0.010 0.000 1.228 155 W CB 1.088 30.555 29.460 0.011 0.000 1.240 155 W HN 0.628 nan 8.180 nan 0.000 0.468 156 D N 4.841 125.348 120.400 0.179 0.000 2.303 156 D HA 0.310 4.950 4.640 -0.000 0.000 0.236 156 D C -0.984 175.203 176.300 -0.189 0.000 1.068 156 D CA -0.334 53.613 54.000 -0.089 0.000 0.830 156 D CB 1.456 42.259 40.800 0.006 0.000 1.109 156 D HN 0.080 nan 8.370 nan 0.000 0.496 157 V N 3.880 123.490 119.914 -0.507 0.000 2.572 157 V HA 0.660 4.780 4.120 -0.000 0.000 0.291 157 V C 1.214 177.209 176.094 -0.165 0.000 1.039 157 V CA 0.633 62.667 62.300 -0.444 0.000 1.055 157 V CB 0.644 31.954 31.823 -0.855 0.000 0.969 157 V HN 0.770 nan 8.190 nan 0.000 0.482 158 G N 2.618 111.419 108.800 0.001 0.000 2.677 158 G HA2 0.354 4.314 3.960 -0.000 0.000 0.283 158 G HA3 0.354 4.314 3.960 -0.000 0.000 0.283 158 G C 0.312 175.259 174.900 0.080 0.000 1.221 158 G CA -0.668 44.448 45.100 0.026 0.000 0.851 158 G HN 0.492 nan 8.290 nan 0.000 0.504 159 L N 0.162 121.424 121.223 0.066 0.000 2.051 159 L HA -0.091 4.249 4.340 -0.000 0.000 0.214 159 L C 1.361 178.288 176.870 0.095 0.000 1.076 159 L CA 1.302 56.184 54.840 0.071 0.000 0.758 159 L CB -0.348 41.741 42.059 0.051 0.000 0.890 159 L HN 0.383 nan 8.230 nan 0.000 0.433 160 Q N -0.122 119.744 119.800 0.109 0.000 2.314 160 Q HA 0.057 4.397 4.340 -0.000 0.000 0.257 160 Q C 1.221 177.344 176.000 0.206 0.000 0.975 160 Q CA 0.149 56.026 55.803 0.124 0.000 0.933 160 Q CB 1.305 30.104 28.738 0.101 0.000 1.195 160 Q HN 0.271 nan 8.270 nan 0.000 0.426 161 S N 1.225 117.051 115.700 0.209 0.000 2.453 161 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 161 S C 0.752 175.592 174.600 0.400 0.000 1.005 161 S CA 0.344 58.737 58.200 0.322 0.000 0.949 161 S CB 0.240 63.592 63.200 0.252 0.000 0.774 161 S HN 0.471 nan 8.310 nan 0.000 0.510 162 T N 1.451 116.120 114.554 0.191 0.000 2.856 162 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 162 T C -0.943 173.649 174.700 -0.180 0.000 1.008 162 T CA -0.576 61.529 62.100 0.009 0.000 0.997 162 T CB 1.966 70.767 68.868 -0.111 0.000 0.992 162 T HN 0.132 nan 8.240 nan 0.000 0.454 163 V N 1.550 121.151 119.914 -0.521 0.000 3.001 163 V HA 0.810 4.930 4.120 -0.000 0.000 0.314 163 V C -0.995 174.931 176.094 -0.279 0.000 1.099 163 V CA -0.427 61.540 62.300 -0.554 0.000 0.989 163 V CB 2.537 33.617 31.823 -1.239 0.000 1.040 163 V HN 0.960 nan 8.190 nan 0.000 0.434 164 S N 4.061 119.683 115.700 -0.130 0.000 2.538 164 S HA 0.709 5.179 4.470 -0.000 0.000 0.288 164 S C -1.223 173.428 174.600 0.085 0.000 1.108 164 S CA -0.375 57.823 58.200 -0.004 0.000 0.971 164 S CB 1.554 64.727 63.200 -0.045 0.000 1.041 164 S HN 0.770 nan 8.310 nan 0.000 0.483 165 L N 4.015 125.368 121.223 0.217 0.000 2.333 165 L HA 0.725 5.065 4.340 -0.000 0.000 0.280 165 L C -1.215 175.799 176.870 0.240 0.000 1.004 165 L CA -0.431 54.545 54.840 0.227 0.000 0.820 165 L CB 1.382 43.623 42.059 0.302 0.000 1.247 165 L HN 0.435 nan 8.230 nan 0.000 0.416 166 V N 5.922 125.934 119.914 0.164 0.000 2.407 166 V HA 0.359 4.479 4.120 -0.000 0.000 0.278 166 V C -0.158 176.013 176.094 0.128 0.000 1.037 166 V CA -0.625 61.764 62.300 0.148 0.000 0.900 166 V CB 1.691 33.570 31.823 0.093 0.000 0.983 166 V HN 0.542 nan 8.190 nan 0.000 0.459 167 V N 8.647 128.628 119.914 0.113 0.000 2.304 167 V HA 0.251 4.371 4.120 -0.000 0.000 0.262 167 V C -2.116 173.946 176.094 -0.052 0.000 1.061 167 V CA -1.704 60.499 62.300 -0.160 0.000 0.872 167 V CB 0.956 32.633 31.823 -0.242 0.000 1.077 167 V HN 0.771 nan 8.190 nan 0.000 0.480 168 P HA -0.061 nan 4.420 nan 0.000 0.269 168 P C -0.162 177.236 177.300 0.163 0.000 1.215 168 P CA -0.325 62.850 63.100 0.124 0.000 0.780 168 P CB 0.542 32.325 31.700 0.139 0.000 0.898 169 W N 5.412 126.717 121.300 0.007 0.000 2.585 169 W HA 0.288 4.947 4.660 -0.000 0.000 0.337 169 W C -1.400 175.106 176.519 -0.021 0.000 1.226 169 W CA -0.064 57.257 57.345 -0.041 0.000 1.463 169 W CB -0.093 29.303 29.460 -0.107 0.000 1.458 169 W HN 0.269 nan 8.180 nan 0.000 0.458 170 I N 6.669 126.992 120.570 -0.411 0.000 2.464 170 I HA 0.108 4.278 4.170 -0.000 0.000 0.277 170 I C -0.047 175.694 176.117 -0.625 0.000 1.040 170 I CA -0.104 60.989 61.300 -0.346 0.000 1.153 170 I CB 1.249 39.218 38.000 -0.051 0.000 1.274 170 I HN 0.178 nan 8.210 nan 0.000 0.469 171 S N 3.374 118.602 115.700 -0.787 0.000 2.588 171 S HA 0.720 5.190 4.470 -0.000 0.000 0.275 171 S C 0.601 174.980 174.600 -0.368 0.000 1.130 171 S CA 0.095 57.858 58.200 -0.728 0.000 0.855 171 S CB 1.969 64.406 63.200 -1.272 0.000 1.116 171 S HN 0.584 nan 8.310 nan 0.000 0.472 172 A N 2.183 124.842 122.820 -0.269 0.000 1.874 172 A HA 0.250 4.570 4.320 -0.000 0.000 0.214 172 A C 1.127 178.672 177.584 -0.065 0.000 1.189 172 A CA 1.337 53.298 52.037 -0.126 0.000 0.615 172 A CB -1.098 17.855 19.000 -0.079 0.000 0.830 172 A HN 1.310 nan 8.150 nan 0.000 0.443 173 S N -1.268 114.384 115.700 -0.080 0.000 2.616 173 S HA 0.371 4.841 4.470 -0.000 0.000 0.277 173 S C 0.477 175.138 174.600 0.102 0.000 1.234 173 S CA -0.003 58.207 58.200 0.018 0.000 1.028 173 S CB 1.501 64.714 63.200 0.021 0.000 0.988 173 S HN 0.308 nan 8.310 nan 0.000 0.522 174 Q N 0.432 120.297 119.800 0.108 0.000 2.226 174 Q HA 0.057 4.397 4.340 -0.000 0.000 0.204 174 Q C -0.935 174.942 176.000 -0.205 0.000 0.975 174 Q CA 1.610 57.430 55.803 0.028 0.000 0.866 174 Q CB -0.220 28.512 28.738 -0.009 0.000 0.915 174 Q HN 0.797 nan 8.270 nan 0.000 0.440 175 Y N -1.444 118.823 120.300 -0.055 0.000 2.634 175 Y HA 0.611 5.161 4.550 -0.000 0.000 0.340 175 Y C -0.281 175.503 175.900 -0.193 0.000 1.058 175 Y CA -1.197 56.767 58.100 -0.227 0.000 1.081 175 Y CB 1.689 39.913 38.460 -0.393 0.000 1.295 175 Y HN -0.292 nan 8.280 nan 0.000 0.487 176 R N 0.097 120.530 120.500 -0.111 0.000 2.837 176 R HA 0.516 4.856 4.340 -0.000 0.000 0.271 176 R C -1.765 174.558 176.300 0.038 0.000 0.993 176 R CA -1.039 54.997 56.100 -0.106 0.000 0.931 176 R CB 1.767 31.990 30.300 -0.128 0.000 1.206 176 R HN 0.432 nan 8.270 nan 0.000 0.474 177 F N 0.327 120.449 119.950 0.286 0.000 2.429 177 F HA 0.049 4.576 4.527 -0.000 0.000 0.348 177 F C 1.963 178.077 175.800 0.523 0.000 1.109 177 F CA 0.267 58.509 58.000 0.403 0.000 1.232 177 F CB 1.326 40.506 39.000 0.301 0.000 1.157 177 F HN 0.632 nan 8.300 nan 0.000 0.564 178 T N -2.269 112.682 114.554 0.662 0.000 2.985 178 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 178 T C 1.018 175.896 174.700 0.297 0.000 1.076 178 T CA 0.656 63.023 62.100 0.445 0.000 1.135 178 T CB -0.332 68.722 68.868 0.311 0.000 0.890 178 T HN 0.515 nan 8.240 nan 0.000 0.480 179 T N 2.937 117.679 114.554 0.313 0.000 2.897 179 T HA 0.336 4.686 4.350 -0.000 0.000 0.294 179 T C -2.709 172.111 174.700 0.201 0.000 1.004 179 T CA -1.849 60.370 62.100 0.198 0.000 1.106 179 T CB 0.411 69.367 68.868 0.145 0.000 0.949 179 T HN 0.005 nan 8.240 nan 0.000 0.520 180 P HA 0.101 nan 4.420 nan 0.000 0.243 180 P C -1.227 176.149 177.300 0.127 0.000 1.134 180 P CA 0.447 63.634 63.100 0.145 0.000 1.109 180 P CB -0.080 31.695 31.700 0.125 0.000 1.140 181 D N 1.636 122.133 120.400 0.162 0.000 2.593 181 D HA 0.164 4.804 4.640 -0.000 0.000 0.251 181 D C 1.018 177.417 176.300 0.165 0.000 1.140 181 D CA -0.508 53.577 54.000 0.142 0.000 0.855 181 D CB 1.028 41.920 40.800 0.155 0.000 1.267 181 D HN 0.031 nan 8.370 nan 0.000 0.532 182 T N 2.429 117.067 114.554 0.139 0.000 2.505 182 T HA -0.327 4.023 4.350 -0.000 0.000 0.259 182 T C 1.614 176.416 174.700 0.169 0.000 1.158 182 T CA 1.761 63.944 62.100 0.138 0.000 1.190 182 T CB -0.973 67.970 68.868 0.125 0.000 0.864 182 T HN 0.618 nan 8.240 nan 0.000 0.413 183 Y N 3.320 123.668 120.300 0.079 0.000 2.133 183 Y HA -0.276 4.274 4.550 -0.000 0.000 0.279 183 Y C 2.020 177.975 175.900 0.091 0.000 1.209 183 Y CA 1.496 59.644 58.100 0.081 0.000 1.152 183 Y CB -0.644 37.874 38.460 0.097 0.000 0.961 183 Y HN 0.359 nan 8.280 nan 0.000 0.512 184 S N -0.398 115.297 115.700 -0.009 0.000 2.526 184 S HA 0.304 4.774 4.470 -0.000 0.000 0.245 184 S C -0.046 174.590 174.600 0.060 0.000 1.103 184 S CA -0.192 57.950 58.200 -0.098 0.000 1.095 184 S CB -0.692 62.521 63.200 0.021 0.000 0.826 184 S HN 0.385 nan 8.310 nan 0.000 0.468 185 S N 0.963 116.689 115.700 0.044 0.000 2.448 185 S HA 0.637 5.107 4.470 -0.000 0.000 0.279 185 S C 1.080 175.682 174.600 0.003 0.000 1.195 185 S CA -0.339 57.901 58.200 0.066 0.000 1.051 185 S CB 1.276 64.498 63.200 0.037 0.000 0.948 185 S HN 0.587 nan 8.310 nan 0.000 0.493 186 A N 3.345 126.222 122.820 0.095 0.000 2.209 186 A HA 0.523 4.843 4.320 -0.000 0.000 0.212 186 A C 1.410 179.048 177.584 0.090 0.000 1.158 186 A CA 0.570 52.665 52.037 0.097 0.000 0.742 186 A CB -1.141 18.053 19.000 0.324 0.000 0.790 186 A HN 2.067 nan 8.150 nan 0.000 0.472 187 G N -2.535 106.194 108.800 -0.119 0.000 2.362 187 G HA2 0.132 4.092 3.960 -0.000 0.000 0.517 187 G HA3 0.132 4.092 3.960 -0.000 0.000 0.517 187 G C -0.813 173.853 174.900 -0.392 0.000 1.256 187 G CA -0.460 44.462 45.100 -0.297 0.000 1.027 187 G HN 0.499 nan 8.290 nan 0.000 0.491 188 Y N -1.052 119.372 120.300 0.205 0.000 2.570 188 Y HA 0.807 5.357 4.550 -0.000 0.000 0.345 188 Y C 0.380 176.421 175.900 0.236 0.000 1.014 188 Y CA -0.962 57.253 58.100 0.191 0.000 1.063 188 Y CB 2.211 40.745 38.460 0.123 0.000 1.272 188 Y HN 0.710 nan 8.280 nan 0.000 0.477 189 I N 2.397 123.171 120.570 0.340 0.000 2.447 189 I HA 0.586 4.756 4.170 -0.000 0.000 0.287 189 I C -0.941 175.282 176.117 0.178 0.000 1.023 189 I CA -0.233 61.196 61.300 0.214 0.000 1.083 189 I CB 1.101 39.090 38.000 -0.019 0.000 1.245 189 I HN 0.833 nan 8.210 nan 0.000 0.434 190 T N 3.278 117.862 114.554 0.049 0.000 2.930 190 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 190 T C -0.885 173.493 174.700 -0.536 0.000 1.052 190 T CA -0.739 61.221 62.100 -0.233 0.000 1.017 190 T CB 1.640 70.520 68.868 0.019 0.000 1.137 190 T HN 0.652 nan 8.240 nan 0.000 0.511 191 C N 2.264 120.899 119.300 -1.108 0.000 2.482 191 C HA 0.891 5.351 4.460 -0.000 0.000 0.317 191 C C -1.841 172.609 174.990 -0.901 0.000 1.197 191 C CA -0.639 57.804 59.018 -0.957 0.000 1.432 191 C CB -0.316 26.542 27.740 -1.470 0.000 2.062 191 C HN 0.903 nan 8.230 nan 0.000 0.471 192 W N 2.947 124.058 121.300 -0.315 0.000 3.031 192 W HA 0.501 5.161 4.660 -0.000 0.000 0.337 192 W C -1.091 175.316 176.519 -0.186 0.000 1.187 192 W CA -0.709 56.519 57.345 -0.194 0.000 1.166 192 W CB 0.434 29.828 29.460 -0.111 0.000 1.437 192 W HN 0.547 nan 8.180 nan 0.000 0.551 193 Y N 2.045 122.445 120.300 0.168 0.000 2.496 193 Y HA 0.039 4.589 4.550 -0.000 0.000 0.334 193 Y C 1.620 177.569 175.900 0.081 0.000 1.080 193 Y CA 0.423 58.575 58.100 0.088 0.000 1.355 193 Y CB 0.929 39.431 38.460 0.070 0.000 1.193 193 Y HN 0.478 nan 8.280 nan 0.000 0.523 194 Q N 1.960 121.852 119.800 0.155 0.000 2.089 194 Q HA -0.047 4.293 4.340 -0.000 0.000 0.195 194 Q C 1.270 177.321 176.000 0.085 0.000 0.963 194 Q CA 1.990 57.849 55.803 0.092 0.000 0.834 194 Q CB 0.253 29.022 28.738 0.053 0.000 0.906 194 Q HN 0.864 nan 8.270 nan 0.000 0.452 195 T N -2.699 111.911 114.554 0.094 0.000 2.995 195 T HA 0.400 4.750 4.350 -0.000 0.000 0.170 195 T C -0.009 174.751 174.700 0.100 0.000 0.844 195 T CA 0.035 62.174 62.100 0.065 0.000 1.137 195 T CB -0.132 68.750 68.868 0.022 0.000 2.193 195 T HN 0.202 nan 8.240 nan 0.000 0.384 196 N N -0.757 118.006 118.700 0.105 0.000 3.127 196 N HA 0.381 5.121 4.740 -0.000 0.000 0.239 196 N C -2.372 173.246 175.510 0.180 0.000 1.407 196 N CA -0.929 52.195 53.050 0.123 0.000 0.891 196 N CB 1.200 39.701 38.487 0.022 0.000 1.447 196 N HN 0.422 nan 8.380 nan 0.000 0.507 197 F N 2.273 122.255 119.950 0.053 0.000 2.445 197 F HA 0.623 5.150 4.527 -0.000 0.000 0.359 197 F C -0.900 174.909 175.800 0.014 0.000 1.101 197 F CA -0.141 57.898 58.000 0.065 0.000 1.177 197 F CB 0.281 39.377 39.000 0.159 0.000 1.110 197 F HN 0.154 nan 8.300 nan 0.000 0.522 198 V N 7.103 126.979 119.914 -0.063 0.000 2.656 198 V HA 0.698 4.817 4.120 -0.000 0.000 0.307 198 V C -0.636 175.389 176.094 -0.115 0.000 1.051 198 V CA -0.713 61.583 62.300 -0.005 0.000 0.893 198 V CB 1.650 33.457 31.823 -0.027 0.000 0.999 198 V HN 0.771 nan 8.190 nan 0.000 0.426 199 V N 2.320 122.244 119.914 0.018 0.000 3.078 199 V HA 0.832 4.952 4.120 -0.000 0.000 0.311 199 V C -2.831 173.283 176.094 0.034 0.000 1.138 199 V CA -2.054 60.252 62.300 0.010 0.000 1.007 199 V CB 1.685 33.568 31.823 0.101 0.000 1.045 199 V HN 0.712 nan 8.190 nan 0.000 0.432 200 P HA 0.530 nan 4.420 nan 0.000 0.279 200 P C -2.778 174.543 177.300 0.036 0.000 1.282 200 P CA -1.514 61.600 63.100 0.023 0.000 0.788 200 P CB -0.242 31.467 31.700 0.015 0.000 1.139 201 P HA 0.056 nan 4.420 nan 0.000 0.274 201 P C -0.380 176.940 177.300 0.034 0.000 1.246 201 P CA -0.009 63.110 63.100 0.032 0.000 0.795 201 P CB 0.160 31.874 31.700 0.024 0.000 1.006 202 N N -2.166 116.555 118.700 0.035 0.000 2.747 202 N HA -0.100 4.640 4.740 -0.000 0.000 0.249 202 N C -0.727 174.808 175.510 0.042 0.000 1.107 202 N CA 1.145 54.215 53.050 0.034 0.000 0.707 202 N CB -2.029 36.474 38.487 0.026 0.000 1.054 202 N HN 0.466 nan 8.380 nan 0.000 0.555 203 T N 1.070 115.658 114.554 0.056 0.000 2.861 203 T HA 0.419 4.769 4.350 -0.000 0.000 0.287 203 T C -2.398 172.362 174.700 0.099 0.000 1.003 203 T CA -1.051 61.091 62.100 0.071 0.000 0.977 203 T CB 2.885 71.796 68.868 0.072 0.000 0.996 203 T HN -0.106 nan 8.240 nan 0.000 0.448 204 P HA 0.072 nan 4.420 nan 0.000 0.261 204 P C 0.142 177.557 177.300 0.192 0.000 1.173 204 P CA -0.077 63.093 63.100 0.115 0.000 0.760 204 P CB 0.547 32.306 31.700 0.099 0.000 0.783 205 N N 0.802 119.579 118.700 0.128 0.000 2.362 205 N HA 0.019 4.759 4.740 -0.000 0.000 0.204 205 N C 0.426 175.879 175.510 -0.096 0.000 1.166 205 N CA 0.435 53.544 53.050 0.098 0.000 0.831 205 N CB 0.118 38.618 38.487 0.022 0.000 1.008 205 N HN 0.595 nan 8.380 nan 0.000 0.472 206 T N -3.228 111.335 114.554 0.015 0.000 2.868 206 T HA 0.820 5.170 4.350 -0.000 0.000 0.306 206 T C -1.146 173.650 174.700 0.161 0.000 1.224 206 T CA -0.907 61.137 62.100 -0.093 0.000 1.012 206 T CB 2.596 71.424 68.868 -0.067 0.000 1.221 206 T HN -0.005 nan 8.240 nan 0.000 0.499 207 A N 1.172 124.111 122.820 0.199 0.000 2.606 207 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 207 A C -1.177 176.457 177.584 0.082 0.000 1.082 207 A CA -0.903 51.230 52.037 0.160 0.000 0.685 207 A CB 1.552 20.683 19.000 0.219 0.000 1.284 207 A HN 0.756 nan 8.150 nan 0.000 0.408 208 E N 0.365 120.547 120.200 -0.031 0.000 2.232 208 E HA 0.613 4.963 4.350 -0.000 0.000 0.265 208 E C -0.693 175.923 176.600 0.026 0.000 1.001 208 E CA -0.481 55.931 56.400 0.021 0.000 0.870 208 E CB 1.865 31.574 29.700 0.016 0.000 1.175 208 E HN 0.722 nan 8.360 nan 0.000 0.407 209 M N 1.888 121.581 119.600 0.155 0.000 2.386 209 M HA 0.395 4.874 4.480 -0.000 0.000 0.293 209 M C -1.876 174.568 176.300 0.239 0.000 1.120 209 M CA -0.560 54.916 55.300 0.293 0.000 0.909 209 M CB 1.314 34.189 32.600 0.459 0.000 1.661 209 M HN 0.367 nan 8.290 nan 0.000 0.452 210 L N 3.628 124.997 121.223 0.244 0.000 2.334 210 L HA 0.667 5.007 4.340 -0.000 0.000 0.275 210 L C -1.154 175.747 176.870 0.051 0.000 1.036 210 L CA -0.800 54.069 54.840 0.050 0.000 0.807 210 L CB 1.981 43.992 42.059 -0.079 0.000 1.231 210 L HN 0.803 nan 8.230 nan 0.000 0.438 211 C N 2.090 121.262 119.300 -0.212 0.000 2.408 211 C HA 0.705 5.165 4.460 -0.000 0.000 0.321 211 C C -0.402 174.319 174.990 -0.448 0.000 1.245 211 C CA -0.916 57.945 59.018 -0.261 0.000 1.523 211 C CB 0.504 28.162 27.740 -0.137 0.000 2.178 211 C HN 0.407 nan 8.230 nan 0.000 0.488 212 F N 1.520 121.233 119.950 -0.395 0.000 2.598 212 F HA 0.861 5.388 4.527 -0.000 0.000 0.327 212 F C 0.110 175.680 175.800 -0.383 0.000 1.057 212 F CA -1.178 56.637 58.000 -0.309 0.000 0.957 212 F CB 1.216 40.054 39.000 -0.269 0.000 1.278 212 F HN 0.364 nan 8.300 nan 0.000 0.484 213 V N 1.029 120.836 119.914 -0.178 0.000 2.932 213 V HA 0.833 4.953 4.120 -0.000 0.000 0.307 213 V C -1.280 174.592 176.094 -0.369 0.000 1.147 213 V CA -0.206 61.820 62.300 -0.456 0.000 0.951 213 V CB 2.102 33.559 31.823 -0.609 0.000 1.031 213 V HN 1.079 nan 8.190 nan 0.000 0.426 214 S N 3.555 118.990 115.700 -0.443 0.000 2.636 214 S HA 0.839 5.309 4.470 -0.000 0.000 0.268 214 S C -0.367 173.962 174.600 -0.452 0.000 1.159 214 S CA -0.255 57.716 58.200 -0.380 0.000 0.815 214 S CB 1.268 64.317 63.200 -0.251 0.000 1.130 214 S HN 1.677 nan 8.310 nan 0.000 0.471 215 G N -0.453 108.060 108.800 -0.478 0.000 2.389 215 G HA2 0.546 4.506 3.960 -0.000 0.000 0.328 215 G HA3 0.546 4.506 3.960 -0.000 0.000 0.328 215 G C 0.015 174.820 174.900 -0.159 0.000 1.133 215 G CA -0.655 44.162 45.100 -0.472 0.000 0.891 215 G HN 0.946 nan 8.290 nan 0.000 0.485 216 C N 0.438 119.718 119.300 -0.034 0.000 2.641 216 C HA 0.242 4.702 4.460 -0.000 0.000 0.318 216 C C 2.438 177.456 174.990 0.047 0.000 1.490 216 C CA -0.389 58.635 59.018 0.010 0.000 2.260 216 C CB 1.259 29.022 27.740 0.038 0.000 2.103 216 C HN 0.940 nan 8.230 nan 0.000 0.641 217 K N 0.927 121.342 120.400 0.025 0.000 2.281 217 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 217 K C 0.632 177.242 176.600 0.016 0.000 1.046 217 K CA 2.280 58.578 56.287 0.018 0.000 0.938 217 K CB -0.339 32.162 32.500 0.002 0.000 0.737 217 K HN 0.793 nan 8.250 nan 0.000 0.458 218 D N 0.080 120.492 120.400 0.020 0.000 2.349 218 D HA -0.045 4.595 4.640 -0.000 0.000 0.214 218 D C 0.085 176.350 176.300 -0.058 0.000 1.063 218 D CA -0.559 53.417 54.000 -0.040 0.000 0.847 218 D CB -0.405 40.356 40.800 -0.065 0.000 0.933 218 D HN 0.160 nan 8.370 nan 0.000 0.513 219 F N 1.387 121.276 119.950 -0.101 0.000 2.518 219 F HA 0.293 4.820 4.527 -0.000 0.000 0.359 219 F C -0.211 175.522 175.800 -0.111 0.000 1.118 219 F CA -0.533 57.415 58.000 -0.088 0.000 1.287 219 F CB 0.746 39.723 39.000 -0.039 0.000 1.132 219 F HN 0.092 nan 8.300 nan 0.000 0.587 220 C N 7.458 126.184 119.300 -0.956 0.000 3.181 220 C HA 0.635 5.095 4.460 -0.000 0.000 0.362 220 C C -1.347 173.234 174.990 -0.682 0.000 1.125 220 C CA -1.059 57.575 59.018 -0.639 0.000 1.265 220 C CB 0.239 27.770 27.740 -0.348 0.000 1.632 220 C HN 0.856 nan 8.230 nan 0.000 0.525 221 L N 4.235 125.131 121.223 -0.546 0.000 2.319 221 L HA 0.804 5.144 4.340 -0.000 0.000 0.267 221 L C -0.062 176.572 176.870 -0.394 0.000 1.011 221 L CA -0.612 53.931 54.840 -0.495 0.000 0.818 221 L CB 1.820 43.371 42.059 -0.846 0.000 1.316 221 L HN 0.729 nan 8.230 nan 0.000 0.432 222 R N 2.378 122.809 120.500 -0.115 0.000 2.680 222 R HA 0.511 4.851 4.340 -0.000 0.000 0.269 222 R C -1.118 175.270 176.300 0.147 0.000 1.026 222 R CA -0.799 55.305 56.100 0.007 0.000 0.889 222 R CB 1.851 32.059 30.300 -0.154 0.000 1.241 222 R HN 0.699 nan 8.270 nan 0.000 0.463 223 M N 2.621 122.284 119.600 0.105 0.000 3.865 223 M HA -0.161 4.319 4.480 -0.000 0.000 0.160 223 M C -1.203 175.106 176.300 0.016 0.000 1.498 223 M CA 0.630 55.919 55.300 -0.017 0.000 1.040 223 M CB -0.503 31.923 32.600 -0.290 0.000 1.331 223 M HN 0.777 nan 8.290 nan 0.000 0.362 224 A N 5.075 127.855 122.820 -0.068 0.000 2.540 224 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 224 A C 0.366 177.819 177.584 -0.220 0.000 1.061 224 A CA 1.012 52.813 52.037 -0.393 0.000 0.758 224 A CB 0.288 19.079 19.000 -0.350 0.000 0.991 224 A HN 0.861 nan 8.150 nan 0.000 0.502 225 R N 1.498 121.868 120.500 -0.216 0.000 2.734 225 R HA 0.483 4.823 4.340 -0.000 0.000 0.271 225 R C -1.682 174.606 176.300 -0.020 0.000 1.021 225 R CA -0.967 55.084 56.100 -0.082 0.000 0.893 225 R CB 0.967 31.243 30.300 -0.040 0.000 1.244 225 R HN 0.491 nan 8.270 nan 0.000 0.464 226 D N 1.098 121.497 120.400 -0.000 0.000 2.372 226 D HA 0.068 4.708 4.640 -0.000 0.000 0.243 226 D C -0.383 175.868 176.300 -0.083 0.000 1.121 226 D CA 0.403 54.419 54.000 0.026 0.000 0.898 226 D CB 1.795 42.610 40.800 0.025 0.000 1.202 226 D HN 0.421 nan 8.370 nan 0.000 0.428 227 T N 0.168 114.581 114.554 -0.235 0.000 2.904 227 T HA 0.078 4.428 4.350 -0.000 0.000 0.290 227 T C 0.566 175.177 174.700 -0.148 0.000 1.018 227 T CA -0.684 61.201 62.100 -0.359 0.000 1.075 227 T CB 0.578 68.973 68.868 -0.788 0.000 0.986 227 T HN 0.367 nan 8.240 nan 0.000 0.523 228 D N 3.590 123.927 120.400 -0.105 0.000 2.440 228 D HA 0.057 4.697 4.640 -0.000 0.000 0.216 228 D C 1.276 177.566 176.300 -0.016 0.000 1.150 228 D CA -0.053 53.925 54.000 -0.037 0.000 0.832 228 D CB -0.025 40.769 40.800 -0.011 0.000 0.992 228 D HN 0.452 nan 8.370 nan 0.000 0.502 229 L N -0.197 121.005 121.223 -0.035 0.000 2.628 229 L HA 0.194 4.534 4.340 -0.000 0.000 0.229 229 L C 0.347 177.264 176.870 0.078 0.000 1.137 229 L CA 0.149 54.996 54.840 0.013 0.000 0.909 229 L CB -0.180 41.868 42.059 -0.020 0.000 1.137 229 L HN 0.194 nan 8.230 nan 0.000 0.470 230 H N 1.154 120.198 119.070 -0.044 0.000 3.085 230 H HA 0.385 4.941 4.556 -0.000 0.000 0.356 230 H C -1.519 173.801 175.328 -0.014 0.000 1.178 230 H CA -0.587 55.450 56.048 -0.018 0.000 1.214 230 H CB 2.299 32.057 29.762 -0.007 0.000 1.881 230 H HN 0.079 nan 8.280 nan 0.000 0.538 231 K N 2.723 122.845 120.400 -0.464 0.000 2.469 231 K HA 0.442 4.762 4.320 -0.000 0.000 0.268 231 K C -1.344 175.114 176.600 -0.237 0.000 1.027 231 K CA -1.103 55.058 56.287 -0.211 0.000 0.893 231 K CB 2.624 35.046 32.500 -0.130 0.000 1.460 231 K HN 0.421 nan 8.250 nan 0.000 0.449 232 Q N 0.995 120.748 119.800 -0.078 0.000 2.290 232 Q HA 0.205 4.545 4.340 -0.000 0.000 0.269 232 Q C -0.790 175.192 176.000 -0.030 0.000 1.016 232 Q CA -0.452 55.329 55.803 -0.037 0.000 0.754 232 Q CB 1.789 30.541 28.738 0.023 0.000 1.247 232 Q HN 0.877 nan 8.270 nan 0.000 0.451 233 T N -0.260 114.273 114.554 -0.035 0.000 3.054 233 T HA 0.517 4.867 4.350 -0.000 0.000 0.255 233 T C 0.468 175.160 174.700 -0.014 0.000 1.035 233 T CA 0.258 62.343 62.100 -0.025 0.000 0.941 233 T CB 0.680 69.529 68.868 -0.032 0.000 1.026 233 T HN 0.515 nan 8.240 nan 0.000 0.533 234 G N 1.710 110.506 108.800 -0.008 0.000 2.600 234 G HA2 0.617 4.577 3.960 -0.000 0.000 0.293 234 G HA3 0.617 4.577 3.960 -0.000 0.000 0.293 234 G C -3.261 171.642 174.900 0.005 0.000 1.408 234 G CA -1.261 43.838 45.100 -0.002 0.000 0.782 234 G HN 0.050 nan 8.290 nan 0.000 0.482 235 P HA 0.385 nan 4.420 nan 0.000 0.275 235 P C -0.535 176.773 177.300 0.012 0.000 1.227 235 P CA -0.140 62.966 63.100 0.010 0.000 0.781 235 P CB 1.482 33.187 31.700 0.008 0.000 0.906 236 I N 2.909 123.489 120.570 0.017 0.000 2.297 236 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 236 I C 1.393 177.518 176.117 0.015 0.000 1.033 236 I CA -0.141 61.171 61.300 0.020 0.000 1.253 236 I CB 0.947 38.964 38.000 0.029 0.000 1.396 236 I HN 0.408 nan 8.210 nan 0.000 0.476 237 T N 2.216 116.777 114.554 0.012 0.000 2.922 237 T HA 0.404 4.754 4.350 -0.000 0.000 0.281 237 T C -0.242 174.463 174.700 0.008 0.000 1.005 237 T CA -0.670 61.435 62.100 0.009 0.000 0.982 237 T CB 2.050 70.922 68.868 0.007 0.000 1.158 237 T HN 0.556 nan 8.240 nan 0.000 0.566 238 Q N 0.000 119.804 119.800 0.006 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 238 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481