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 1nd3_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 45.105 45.100 0.007 0.000 0.502 2 L N 2.698 123.928 121.223 0.011 0.000 2.534 2 L HA 0.427 4.767 4.340 -0.000 0.000 0.271 2 L C -1.320 175.562 176.870 0.019 0.000 1.178 2 L CA -1.245 53.604 54.840 0.014 0.000 0.907 2 L CB -0.064 42.003 42.059 0.014 0.000 1.164 2 L HN 0.365 nan 8.230 nan 0.000 0.482 3 P HA 0.193 nan 4.420 nan 0.000 0.271 3 P C -0.987 176.341 177.300 0.047 0.000 1.226 3 P CA -0.168 62.952 63.100 0.033 0.000 0.765 3 P CB 0.997 32.716 31.700 0.032 0.000 0.835 4 V N 1.489 121.436 119.914 0.056 0.000 3.074 4 V HA 0.589 4.709 4.120 -0.000 0.000 0.314 4 V C -1.373 174.798 176.094 0.128 0.000 1.117 4 V CA -1.159 61.189 62.300 0.079 0.000 1.014 4 V CB 2.248 34.100 31.823 0.049 0.000 1.057 4 V HN 0.497 nan 8.190 nan 0.000 0.438 5 Y N 1.692 121.993 120.300 0.002 0.000 2.363 5 Y HA 0.691 5.240 4.550 -0.000 0.000 0.325 5 Y C -0.422 175.480 175.900 0.003 0.000 0.984 5 Y CA -0.855 57.246 58.100 0.002 0.000 1.248 5 Y CB 1.551 40.013 38.460 0.002 0.000 1.116 5 Y HN 0.671 nan 8.280 nan 0.000 0.470 6 V N 6.265 126.016 119.914 -0.271 0.000 2.450 6 V HA 0.103 4.223 4.120 -0.000 0.000 0.281 6 V C 0.611 176.553 176.094 -0.253 0.000 1.019 6 V CA 0.380 62.564 62.300 -0.193 0.000 1.062 6 V CB 0.263 31.985 31.823 -0.170 0.000 0.979 6 V HN 0.873 nan 8.190 nan 0.000 0.477 7 T N 4.530 119.065 114.554 -0.032 0.000 2.899 7 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 7 T C -2.467 172.239 174.700 0.010 0.000 1.004 7 T CA -2.035 60.096 62.100 0.051 0.000 1.043 7 T CB 1.315 70.259 68.868 0.126 0.000 1.013 7 T HN 0.427 nan 8.240 nan 0.000 0.518 8 P HA 0.339 nan 4.420 nan 0.000 0.266 8 P C 1.132 178.444 177.300 0.019 0.000 1.195 8 P CA 1.084 64.195 63.100 0.017 0.000 0.768 8 P CB 0.278 31.997 31.700 0.032 0.000 0.838 9 G N 1.176 109.983 108.800 0.012 0.000 2.284 9 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 9 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 9 G C 0.392 175.303 174.900 0.018 0.000 1.009 9 G CA -0.102 45.008 45.100 0.016 0.000 0.625 9 G HN 0.586 nan 8.290 nan 0.000 0.501 10 S N 0.875 116.581 115.700 0.010 0.000 2.558 10 S HA 0.396 4.866 4.470 -0.000 0.000 0.293 10 S C 1.715 176.322 174.600 0.010 0.000 1.292 10 S CA 1.636 59.840 58.200 0.007 0.000 1.063 10 S CB 0.896 64.089 63.200 -0.011 0.000 0.831 10 S HN 2.191 nan 8.310 nan 0.000 0.499 11 G N 1.690 110.500 108.800 0.018 0.000 2.304 11 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 11 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 11 G C 0.208 175.137 174.900 0.049 0.000 1.014 11 G CA 0.519 45.633 45.100 0.023 0.000 0.619 11 G HN 0.916 nan 8.290 nan 0.000 0.525 12 Q N -0.283 119.551 119.800 0.057 0.000 2.535 12 Q HA 0.533 4.873 4.340 -0.000 0.000 0.228 12 Q C -0.549 175.552 176.000 0.168 0.000 1.062 12 Q CA -0.293 55.561 55.803 0.085 0.000 0.967 12 Q CB 0.763 29.530 28.738 0.048 0.000 1.273 12 Q HN 0.728 nan 8.270 nan 0.000 0.554 13 F N 2.249 122.195 119.950 -0.007 0.000 2.434 13 F HA 0.444 4.971 4.527 -0.000 0.000 0.355 13 F C -1.356 174.440 175.800 -0.007 0.000 1.115 13 F CA -1.548 56.447 58.000 -0.007 0.000 1.010 13 F CB 1.339 40.334 39.000 -0.008 0.000 1.234 13 F HN 0.593 nan 8.300 nan 0.000 0.439 14 M N 5.831 125.354 119.600 -0.128 0.000 2.129 14 M HA 0.141 4.621 4.480 -0.000 0.000 0.348 14 M C 1.183 177.235 176.300 -0.413 0.000 1.116 14 M CA -0.202 54.920 55.300 -0.296 0.000 1.022 14 M CB 1.930 34.474 32.600 -0.094 0.000 1.599 14 M HN 0.803 nan 8.290 nan 0.000 0.449 15 T N -1.529 112.660 114.554 -0.608 0.000 2.946 15 T HA -0.093 4.257 4.350 -0.000 0.000 0.271 15 T C 1.169 175.810 174.700 -0.098 0.000 1.104 15 T CA 1.768 63.644 62.100 -0.374 0.000 1.114 15 T CB -0.695 67.993 68.868 -0.300 0.000 0.867 15 T HN 0.772 nan 8.240 nan 0.000 0.513 16 T N -0.329 114.170 114.554 -0.091 0.000 3.129 16 T HA 0.228 4.578 4.350 -0.000 0.000 0.267 16 T C 0.128 174.824 174.700 -0.007 0.000 1.018 16 T CA -0.395 61.683 62.100 -0.036 0.000 0.903 16 T CB -0.304 68.537 68.868 -0.046 0.000 1.067 16 T HN 0.578 nan 8.240 nan 0.000 0.549 17 D N 1.013 121.422 120.400 0.015 0.000 2.363 17 D HA 0.259 4.899 4.640 -0.000 0.000 0.240 17 D C -0.396 175.929 176.300 0.040 0.000 1.236 17 D CA -0.380 53.641 54.000 0.035 0.000 0.927 17 D CB 0.474 41.315 40.800 0.067 0.000 1.150 17 D HN 0.153 nan 8.370 nan 0.000 0.458 18 D N 0.126 120.545 120.400 0.032 0.000 2.552 18 D HA 0.172 4.812 4.640 -0.000 0.000 0.285 18 D C -0.831 175.482 176.300 0.022 0.000 1.206 18 D CA -0.553 53.462 54.000 0.025 0.000 0.826 18 D CB -0.001 40.808 40.800 0.015 0.000 1.179 18 D HN 0.264 nan 8.370 nan 0.000 0.508 19 M N 0.247 119.863 119.600 0.027 0.000 2.753 19 M HA 0.441 4.921 4.480 -0.000 0.000 0.299 19 M C 0.353 176.657 176.300 0.007 0.000 1.219 19 M CA -0.698 54.613 55.300 0.018 0.000 0.900 19 M CB 1.391 34.005 32.600 0.023 0.000 1.628 19 M HN 0.105 nan 8.290 nan 0.000 0.502 20 Q N 0.544 120.344 119.800 -0.001 0.000 2.204 20 Q HA 0.675 5.015 4.340 -0.000 0.000 0.254 20 Q C -0.774 175.216 176.000 -0.017 0.000 0.981 20 Q CA -0.627 55.170 55.803 -0.010 0.000 0.897 20 Q CB 2.080 30.811 28.738 -0.012 0.000 1.273 20 Q HN 0.820 nan 8.270 nan 0.000 0.464 21 S N -0.340 115.345 115.700 -0.026 0.000 2.547 21 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 21 S C -2.669 171.906 174.600 -0.041 0.000 1.150 21 S CA -1.296 56.883 58.200 -0.035 0.000 0.850 21 S CB 0.749 63.925 63.200 -0.041 0.000 1.118 21 S HN 0.552 nan 8.310 nan 0.000 0.461 22 P HA 0.222 nan 4.420 nan 0.000 0.267 22 P C -0.502 176.765 177.300 -0.056 0.000 1.200 22 P CA -0.216 62.851 63.100 -0.054 0.000 0.772 22 P CB 0.208 31.876 31.700 -0.052 0.000 0.855 23 C N 2.205 121.467 119.300 -0.064 0.000 2.347 23 C HA 0.505 4.965 4.460 -0.000 0.000 0.353 23 C C 1.818 176.774 174.990 -0.057 0.000 1.273 23 C CA 0.166 59.148 59.018 -0.059 0.000 1.861 23 C CB -0.584 27.122 27.740 -0.058 0.000 2.420 23 C HN 0.750 nan 8.230 nan 0.000 0.542 24 A N 5.152 127.941 122.820 -0.052 0.000 2.119 24 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 24 A C 0.859 178.426 177.584 -0.029 0.000 1.153 24 A CA 0.963 52.974 52.037 -0.043 0.000 0.692 24 A CB -0.191 18.779 19.000 -0.050 0.000 0.799 24 A HN 0.841 nan 8.150 nan 0.000 0.458 25 L N 1.866 123.069 121.223 -0.033 0.000 2.599 25 L HA 0.272 4.612 4.340 -0.000 0.000 0.241 25 L C -2.453 174.466 176.870 0.082 0.000 1.207 25 L CA -1.823 53.023 54.840 0.009 0.000 0.987 25 L CB 0.942 42.936 42.059 -0.107 0.000 1.318 25 L HN 0.110 nan 8.230 nan 0.000 0.458 26 P HA -0.089 nan 4.420 nan 0.000 0.269 26 P C 0.349 177.785 177.300 0.227 0.000 1.215 26 P CA 0.226 63.289 63.100 -0.061 0.000 0.780 26 P CB 0.657 32.157 31.700 -0.333 0.000 0.898 27 W N -2.126 119.229 121.300 0.092 0.000 2.076 27 W HA -0.249 4.411 4.660 -0.000 0.000 0.252 27 W C 0.462 177.058 176.519 0.129 0.000 1.003 27 W CA 0.420 57.819 57.345 0.090 0.000 0.468 27 W CB -2.548 26.951 29.460 0.065 0.000 2.014 27 W HN 0.487 nan 8.180 nan 0.000 1.377 28 Y N 2.589 123.022 120.300 0.221 0.000 2.526 28 Y HA 0.201 4.750 4.550 -0.000 0.000 0.330 28 Y C 0.922 176.916 175.900 0.157 0.000 1.156 28 Y CA 0.918 59.115 58.100 0.162 0.000 1.419 28 Y CB 0.242 38.760 38.460 0.096 0.000 1.250 28 Y HN 0.004 nan 8.280 nan 0.000 0.540 29 H N 8.288 127.028 119.070 -0.550 0.000 2.595 29 H HA 0.363 4.919 4.556 -0.000 0.000 0.313 29 H C -2.481 172.498 175.328 -0.580 0.000 1.023 29 H CA -2.240 53.582 56.048 -0.376 0.000 1.218 29 H CB 1.145 30.784 29.762 -0.205 0.000 1.403 29 H HN 0.619 nan 8.280 nan 0.000 0.477 30 P HA -0.005 nan 4.420 nan 0.000 0.268 30 P C -0.286 176.851 177.300 -0.271 0.000 1.208 30 P CA -0.072 62.864 63.100 -0.274 0.000 0.777 30 P CB 0.558 32.181 31.700 -0.128 0.000 0.875 31 T N 2.048 116.554 114.554 -0.078 0.000 2.928 31 T HA 0.062 4.412 4.350 -0.000 0.000 0.305 31 T C 0.422 175.106 174.700 -0.028 0.000 1.035 31 T CA -0.344 61.743 62.100 -0.021 0.000 1.145 31 T CB -0.045 68.834 68.868 0.018 0.000 0.963 31 T HN 0.410 nan 8.240 nan 0.000 0.545 32 K N 2.882 123.293 120.400 0.018 0.000 2.489 32 K HA 0.044 4.364 4.320 -0.000 0.000 0.278 32 K C 0.105 176.715 176.600 0.017 0.000 1.000 32 K CA -0.248 56.056 56.287 0.027 0.000 1.012 32 K CB 0.690 33.225 32.500 0.058 0.000 0.903 32 K HN 0.645 nan 8.250 nan 0.000 0.485 33 E N 4.768 124.976 120.200 0.013 0.000 2.257 33 E HA 0.110 4.460 4.350 -0.000 0.000 0.278 33 E C -0.091 176.533 176.600 0.039 0.000 1.049 33 E CA -0.667 55.743 56.400 0.017 0.000 0.876 33 E CB 0.489 30.196 29.700 0.013 0.000 1.035 33 E HN 0.623 nan 8.360 nan 0.000 0.419 34 I N 1.202 121.796 120.570 0.039 0.000 2.924 34 I HA 0.463 4.633 4.170 -0.000 0.000 0.316 34 I C -0.350 175.823 176.117 0.093 0.000 1.014 34 I CA -1.170 60.173 61.300 0.072 0.000 1.106 34 I CB 0.955 38.990 38.000 0.058 0.000 1.311 34 I HN 0.460 nan 8.210 nan 0.000 0.502 35 F N 4.201 124.151 119.950 0.000 0.000 2.456 35 F HA 0.606 5.133 4.527 -0.000 0.000 0.358 35 F C -0.685 175.114 175.800 -0.002 0.000 1.095 35 F CA -0.181 57.818 58.000 -0.001 0.000 1.216 35 F CB 0.499 39.498 39.000 -0.001 0.000 1.125 35 F HN 0.256 nan 8.300 nan 0.000 0.549 36 I N 7.604 127.629 120.570 -0.908 0.000 2.466 36 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 36 I C -2.268 173.260 176.117 -0.983 0.000 1.026 36 I CA -2.146 58.729 61.300 -0.708 0.000 1.078 36 I CB 1.806 39.608 38.000 -0.330 0.000 1.249 36 I HN 0.482 nan 8.210 nan 0.000 0.429 37 P HA 0.224 nan 4.420 nan 0.000 0.272 37 P C 0.658 177.823 177.300 -0.225 0.000 1.230 37 P CA 0.298 63.171 63.100 -0.379 0.000 0.788 37 P CB 0.648 32.290 31.700 -0.096 0.000 0.949 38 G N -0.032 108.696 108.800 -0.120 0.000 2.137 38 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.237 38 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.237 38 G C 0.126 174.978 174.900 -0.081 0.000 1.002 38 G CA 0.018 45.070 45.100 -0.080 0.000 0.702 38 G HN 0.726 nan 8.290 nan 0.000 0.515 39 E N 0.055 120.200 120.200 -0.092 0.000 2.413 39 E HA 0.400 4.750 4.350 -0.000 0.000 0.263 39 E C 0.065 176.644 176.600 -0.035 0.000 1.015 39 E CA -0.303 56.057 56.400 -0.068 0.000 0.916 39 E CB 0.710 30.375 29.700 -0.059 0.000 0.947 39 E HN 0.202 nan 8.360 nan 0.000 0.440 40 V N 5.517 125.412 119.914 -0.032 0.000 2.495 40 V HA 0.204 4.324 4.120 -0.000 0.000 0.298 40 V C 0.559 176.644 176.094 -0.015 0.000 1.031 40 V CA -0.542 61.746 62.300 -0.020 0.000 0.871 40 V CB 1.642 33.452 31.823 -0.021 0.000 0.988 40 V HN 0.803 nan 8.190 nan 0.000 0.432 41 K N 2.167 122.563 120.400 -0.008 0.000 2.399 41 K HA 0.263 4.583 4.320 -0.000 0.000 0.196 41 K C 0.404 177.003 176.600 -0.002 0.000 1.103 41 K CA 0.086 56.370 56.287 -0.004 0.000 0.986 41 K CB 0.533 33.033 32.500 -0.001 0.000 0.952 41 K HN 0.599 nan 8.250 nan 0.000 0.541 42 N N 0.554 119.253 118.700 -0.001 0.000 2.287 42 N HA 0.165 4.905 4.740 -0.000 0.000 0.289 42 N C 0.333 175.846 175.510 0.005 0.000 1.066 42 N CA -0.178 52.873 53.050 0.002 0.000 0.841 42 N CB 1.816 40.301 38.487 -0.004 0.000 1.599 42 N HN -0.127 nan 8.380 nan 0.000 0.476 43 L N 2.339 123.572 121.223 0.016 0.000 2.353 43 L HA -0.088 4.252 4.340 -0.000 0.000 0.220 43 L C 2.121 179.006 176.870 0.025 0.000 1.133 43 L CA 0.600 55.457 54.840 0.029 0.000 0.798 43 L CB -0.239 41.863 42.059 0.072 0.000 0.922 43 L HN 0.589 nan 8.230 nan 0.000 0.445 44 I N 0.442 121.020 120.570 0.013 0.000 2.454 44 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 44 I C 2.237 178.365 176.117 0.017 0.000 1.156 44 I CA 1.503 62.822 61.300 0.033 0.000 1.433 44 I CB -0.160 37.852 38.000 0.020 0.000 1.082 44 I HN 0.253 nan 8.210 nan 0.000 0.432 45 E N -0.420 119.782 120.200 0.003 0.000 2.204 45 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 45 E C 2.074 178.663 176.600 -0.019 0.000 0.990 45 E CA 1.353 57.748 56.400 -0.010 0.000 0.821 45 E CB -0.234 29.461 29.700 -0.009 0.000 0.750 45 E HN 0.538 nan 8.360 nan 0.000 0.477 46 M N -0.369 119.225 119.600 -0.011 0.000 2.435 46 M HA -0.015 4.465 4.480 -0.000 0.000 0.265 46 M C 1.920 178.194 176.300 -0.043 0.000 1.104 46 M CA 0.526 55.813 55.300 -0.020 0.000 1.140 46 M CB 0.326 32.925 32.600 -0.002 0.000 1.372 46 M HN 0.145 nan 8.290 nan 0.000 0.456 47 C N 0.448 119.724 119.300 -0.040 0.000 2.481 47 C HA -0.023 4.437 4.460 -0.000 0.000 0.275 47 C C 2.160 177.038 174.990 -0.187 0.000 1.419 47 C CA 0.504 59.449 59.018 -0.121 0.000 1.773 47 C CB -1.109 26.599 27.740 -0.054 0.000 1.862 47 C HN 0.534 nan 8.230 nan 0.000 0.530 48 Q N 0.182 119.916 119.800 -0.111 0.000 2.360 48 Q HA 0.167 4.507 4.340 -0.000 0.000 0.202 48 Q C -0.014 175.918 176.000 -0.113 0.000 0.915 48 Q CA 0.341 56.075 55.803 -0.115 0.000 0.943 48 Q CB 0.395 29.093 28.738 -0.066 0.000 1.064 48 Q HN 0.427 nan 8.270 nan 0.000 0.511 49 V N 1.727 121.577 119.914 -0.107 0.000 2.435 49 V HA 0.142 4.262 4.120 -0.000 0.000 0.290 49 V C -0.186 175.849 176.094 -0.099 0.000 1.030 49 V CA -0.877 61.369 62.300 -0.091 0.000 0.881 49 V CB 1.742 33.528 31.823 -0.063 0.000 0.983 49 V HN 0.085 nan 8.190 nan 0.000 0.445 50 D N 3.145 123.494 120.400 -0.086 0.000 2.414 50 D HA 0.425 5.065 4.640 -0.000 0.000 0.242 50 D C 0.360 176.678 176.300 0.030 0.000 1.129 50 D CA 0.455 54.433 54.000 -0.038 0.000 0.885 50 D CB 1.275 42.059 40.800 -0.027 0.000 1.198 50 D HN 0.810 nan 8.370 nan 0.000 0.437 51 T N -1.384 113.180 114.554 0.018 0.000 2.900 51 T HA 0.553 4.903 4.350 -0.000 0.000 0.303 51 T C 0.012 174.653 174.700 -0.098 0.000 1.142 51 T CA -1.008 61.074 62.100 -0.030 0.000 1.007 51 T CB 0.721 69.552 68.868 -0.061 0.000 1.156 51 T HN 0.156 nan 8.240 nan 0.000 0.490 52 L N 1.799 122.886 121.223 -0.227 0.000 2.426 52 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 52 L C 0.087 176.930 176.870 -0.045 0.000 1.169 52 L CA -0.750 53.891 54.840 -0.332 0.000 0.836 52 L CB 0.278 42.013 42.059 -0.540 0.000 1.112 52 L HN 0.552 nan 8.230 nan 0.000 0.465 53 I N 4.895 125.442 120.570 -0.038 0.000 2.315 53 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 53 I C -1.757 174.403 176.117 0.071 0.000 1.006 53 I CA -1.700 59.617 61.300 0.028 0.000 1.265 53 I CB 1.390 39.378 38.000 -0.020 0.000 1.387 53 I HN 0.392 nan 8.210 nan 0.000 0.475 54 P HA 0.100 nan 4.420 nan 0.000 0.226 54 P C 0.879 178.056 177.300 -0.204 0.000 1.783 54 P CA 0.205 63.074 63.100 -0.386 0.000 0.980 54 P CB 0.205 31.617 31.700 -0.480 0.000 1.967 55 I N 1.063 121.548 120.570 -0.142 0.000 2.493 55 I HA -0.161 4.009 4.170 -0.000 0.000 0.254 55 I C 1.046 177.094 176.117 -0.115 0.000 1.160 55 I CA 1.119 62.337 61.300 -0.135 0.000 1.445 55 I CB 0.074 37.939 38.000 -0.226 0.000 1.086 55 I HN 0.008 nan 8.210 nan 0.000 0.433 56 N N 0.473 119.102 118.700 -0.119 0.000 2.558 56 N HA 0.042 4.782 4.740 -0.000 0.000 0.281 56 N C 0.047 175.497 175.510 -0.100 0.000 1.219 56 N CA 0.031 53.032 53.050 -0.082 0.000 0.942 56 N CB -0.089 38.365 38.487 -0.055 0.000 1.241 56 N HN 0.164 nan 8.380 nan 0.000 0.511 57 S N -1.020 114.612 115.700 -0.113 0.000 4.069 57 S HA 0.077 4.547 4.470 -0.000 0.000 0.192 57 S C 0.665 175.224 174.600 -0.068 0.000 1.441 57 S CA -0.724 57.408 58.200 -0.113 0.000 0.994 57 S CB -1.129 61.997 63.200 -0.123 0.000 1.456 57 S HN 0.334 nan 8.310 nan 0.000 0.458 58 T N -1.406 113.115 114.554 -0.055 0.000 2.788 58 T HA 0.229 4.579 4.350 -0.000 0.000 0.287 58 T C 1.046 175.722 174.700 -0.041 0.000 1.007 58 T CA -0.560 61.517 62.100 -0.038 0.000 1.005 58 T CB 0.846 69.697 68.868 -0.028 0.000 1.012 58 T HN 0.415 nan 8.240 nan 0.000 0.530 59 Q N 0.532 120.312 119.800 -0.034 0.000 2.135 59 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 59 Q C 2.179 178.161 176.000 -0.030 0.000 0.981 59 Q CA 1.986 57.769 55.803 -0.033 0.000 0.856 59 Q CB -0.440 28.282 28.738 -0.028 0.000 0.902 59 Q HN 0.901 nan 8.270 nan 0.000 0.425 60 S N -0.609 115.075 115.700 -0.026 0.000 2.489 60 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 60 S C 1.355 175.940 174.600 -0.025 0.000 0.995 60 S CA 0.705 58.892 58.200 -0.022 0.000 0.934 60 S CB 0.021 63.211 63.200 -0.017 0.000 0.771 60 S HN 0.377 nan 8.310 nan 0.000 0.522 61 N N 1.076 119.755 118.700 -0.035 0.000 2.432 61 N HA 0.314 5.054 4.740 -0.000 0.000 0.174 61 N C 0.323 175.798 175.510 -0.058 0.000 1.037 61 N CA 0.062 53.086 53.050 -0.044 0.000 0.892 61 N CB -0.092 38.362 38.487 -0.055 0.000 1.049 61 N HN 0.426 nan 8.380 nan 0.000 0.442 62 I N 1.017 121.549 120.570 -0.064 0.000 2.826 62 I HA -0.067 4.103 4.170 -0.000 0.000 0.295 62 I C 1.360 177.451 176.117 -0.043 0.000 1.213 62 I CA 0.855 62.113 61.300 -0.070 0.000 1.436 62 I CB 0.116 38.080 38.000 -0.061 0.000 1.348 62 I HN 0.343 nan 8.210 nan 0.000 0.570 63 G N 4.073 112.851 108.800 -0.037 0.000 2.144 63 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 63 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 63 G C -0.135 174.765 174.900 0.001 0.000 0.988 63 G CA -0.439 44.654 45.100 -0.011 0.000 0.659 63 G HN 0.654 nan 8.290 nan 0.000 0.522 64 N N -0.768 117.929 118.700 -0.004 0.000 2.284 64 N HA 0.453 5.193 4.740 -0.000 0.000 0.289 64 N C 1.553 177.089 175.510 0.044 0.000 1.179 64 N CA 0.135 53.194 53.050 0.015 0.000 0.774 64 N CB 2.223 40.710 38.487 0.000 0.000 1.548 64 N HN 0.491 nan 8.380 nan 0.000 0.473 65 V N 0.087 120.049 119.914 0.079 0.000 2.759 65 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 65 V C 1.904 178.081 176.094 0.139 0.000 1.080 65 V CA 1.989 64.385 62.300 0.159 0.000 1.101 65 V CB -0.886 30.997 31.823 0.101 0.000 0.698 65 V HN 0.683 nan 8.190 nan 0.000 0.477 66 S N 2.031 117.765 115.700 0.056 0.000 2.537 66 S HA -0.180 4.290 4.470 -0.000 0.000 0.240 66 S C 1.838 176.432 174.600 -0.010 0.000 0.981 66 S CA 1.522 59.740 58.200 0.030 0.000 0.948 66 S CB -0.890 62.317 63.200 0.011 0.000 0.759 66 S HN 0.884 nan 8.310 nan 0.000 0.531 67 M N -1.312 118.244 119.600 -0.073 0.000 2.619 67 M HA 0.216 4.696 4.480 -0.000 0.000 0.251 67 M C 0.875 176.996 176.300 -0.297 0.000 1.106 67 M CA 1.011 56.188 55.300 -0.206 0.000 1.086 67 M CB -0.674 31.741 32.600 -0.308 0.000 1.465 67 M HN 0.209 nan 8.290 nan 0.000 0.506 68 Y N 1.451 121.717 120.300 -0.057 0.000 2.458 68 Y HA 0.237 4.787 4.550 -0.000 0.000 0.256 68 Y C 0.888 176.738 175.900 -0.084 0.000 1.159 68 Y CA -0.093 57.954 58.100 -0.089 0.000 1.261 68 Y CB 0.488 38.882 38.460 -0.109 0.000 1.119 68 Y HN 0.328 nan 8.280 nan 0.000 0.524 69 T N -1.902 112.696 114.554 0.074 0.000 2.885 69 T HA 0.696 5.046 4.350 -0.000 0.000 0.285 69 T C -0.756 173.973 174.700 0.048 0.000 1.019 69 T CA -0.783 61.353 62.100 0.060 0.000 1.010 69 T CB 2.188 71.092 68.868 0.060 0.000 1.022 69 T HN -0.242 nan 8.240 nan 0.000 0.466 70 V N 2.484 122.448 119.914 0.083 0.000 2.448 70 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 70 V C 0.401 176.570 176.094 0.124 0.000 1.025 70 V CA -0.747 61.613 62.300 0.099 0.000 0.859 70 V CB 1.721 33.630 31.823 0.143 0.000 0.988 70 V HN 1.138 nan 8.190 nan 0.000 0.431 71 T N 6.870 121.482 114.554 0.096 0.000 2.817 71 T HA 0.639 4.988 4.350 -0.000 0.000 0.293 71 T C -0.197 174.571 174.700 0.114 0.000 0.964 71 T CA -0.055 62.098 62.100 0.089 0.000 1.085 71 T CB 0.515 69.408 68.868 0.042 0.000 0.921 71 T HN 0.345 nan 8.240 nan 0.000 0.502 72 L N 2.570 123.877 121.223 0.141 0.000 2.319 72 L HA 0.836 5.176 4.340 -0.000 0.000 0.267 72 L C 0.193 176.938 176.870 -0.208 0.000 1.011 72 L CA -0.759 54.188 54.840 0.178 0.000 0.818 72 L CB 2.015 44.337 42.059 0.439 0.000 1.316 72 L HN 0.849 nan 8.230 nan 0.000 0.432 73 S N 0.089 115.565 115.700 -0.373 0.000 2.627 73 S HA 0.490 4.960 4.470 -0.000 0.000 0.268 73 S C -3.165 171.105 174.600 -0.550 0.000 1.130 73 S CA -1.277 56.362 58.200 -0.936 0.000 0.819 73 S CB 1.459 64.389 63.200 -0.449 0.000 1.100 73 S HN 0.235 nan 8.310 nan 0.000 0.465 74 P HA 0.246 nan 4.420 nan 0.000 0.263 74 P C -0.814 176.376 177.300 -0.182 0.000 1.195 74 P CA 0.191 63.231 63.100 -0.100 0.000 0.762 74 P CB 0.260 31.960 31.700 0.000 0.000 0.799 75 Q N 1.558 121.213 119.800 -0.242 0.000 2.214 75 Q HA 0.270 4.610 4.340 -0.000 0.000 0.251 75 Q C 1.164 177.072 176.000 -0.154 0.000 0.936 75 Q CA -0.053 55.585 55.803 -0.274 0.000 0.894 75 Q CB 1.113 29.559 28.738 -0.488 0.000 1.252 75 Q HN 0.462 nan 8.270 nan 0.000 0.448 76 T N -2.613 111.870 114.554 -0.118 0.000 3.015 76 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 76 T C 0.333 174.995 174.700 -0.063 0.000 1.057 76 T CA 0.193 62.249 62.100 -0.073 0.000 1.066 76 T CB 0.534 69.370 68.868 -0.054 0.000 0.959 76 T HN 0.227 nan 8.240 nan 0.000 0.488 77 K N 1.028 121.383 120.400 -0.074 0.000 2.203 77 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 77 K C -0.798 175.769 176.600 -0.055 0.000 0.944 77 K CA -0.769 55.489 56.287 -0.047 0.000 0.829 77 K CB 2.256 34.740 32.500 -0.028 0.000 1.125 77 K HN 0.119 nan 8.250 nan 0.000 0.430 78 L N 1.501 122.709 121.223 -0.025 0.000 2.418 78 L HA 0.265 4.605 4.340 -0.000 0.000 0.265 78 L C 0.736 177.631 176.870 0.042 0.000 1.143 78 L CA -0.059 54.776 54.840 -0.007 0.000 0.809 78 L CB 0.863 42.920 42.059 -0.004 0.000 1.124 78 L HN 0.981 nan 8.230 nan 0.000 0.456 79 A N 1.136 124.011 122.820 0.091 0.000 2.745 79 A HA -0.161 4.159 4.320 -0.000 0.000 0.296 79 A C 0.450 178.227 177.584 0.322 0.000 1.500 79 A CA 0.484 52.629 52.037 0.180 0.000 0.766 79 A CB -1.792 17.246 19.000 0.064 0.000 1.030 79 A HN 0.691 nan 8.150 nan 0.000 0.489 80 E N 0.294 120.676 120.200 0.303 0.000 2.390 80 E HA 0.216 4.566 4.350 -0.000 0.000 0.261 80 E C 0.497 177.305 176.600 0.346 0.000 1.076 80 E CA -0.221 56.359 56.400 0.300 0.000 0.905 80 E CB 0.589 30.377 29.700 0.147 0.000 0.984 80 E HN 0.726 nan 8.360 nan 0.000 0.427 81 E N 1.912 122.133 120.200 0.034 0.000 2.313 81 E HA 0.103 4.453 4.350 -0.000 0.000 0.276 81 E C 0.502 176.905 176.600 -0.329 0.000 1.031 81 E CA -0.135 55.904 56.400 -0.601 0.000 0.857 81 E CB 0.596 29.758 29.700 -0.898 0.000 1.040 81 E HN 0.443 nan 8.360 nan 0.000 0.408 82 I N 4.039 124.325 120.570 -0.474 0.000 2.947 82 I HA 0.166 4.336 4.170 -0.000 0.000 0.263 82 I C 0.239 176.299 176.117 -0.096 0.000 1.130 82 I CA 0.151 61.314 61.300 -0.228 0.000 1.448 82 I CB 0.287 38.114 38.000 -0.287 0.000 1.222 82 I HN 0.477 nan 8.210 nan 0.000 0.453 83 F N -0.119 119.658 119.950 -0.289 0.000 2.741 83 F HA 0.799 5.326 4.527 -0.000 0.000 0.311 83 F C -1.578 174.093 175.800 -0.215 0.000 1.149 83 F CA -1.098 56.789 58.000 -0.188 0.000 0.930 83 F CB 1.210 40.163 39.000 -0.079 0.000 1.312 83 F HN -0.251 nan 8.300 nan 0.000 0.450 84 A N 2.661 125.623 122.820 0.237 0.000 2.465 84 A HA 0.809 5.129 4.320 -0.000 0.000 0.292 84 A C -1.362 176.368 177.584 0.243 0.000 1.041 84 A CA -0.390 51.729 52.037 0.136 0.000 0.718 84 A CB 1.221 20.186 19.000 -0.059 0.000 1.266 84 A HN 1.581 nan 8.150 nan 0.000 0.403 85 I N -1.575 119.172 120.570 0.294 0.000 3.095 85 I HA 0.607 4.777 4.170 -0.000 0.000 0.310 85 I C -0.643 175.665 176.117 0.317 0.000 1.196 85 I CA -1.130 60.326 61.300 0.260 0.000 0.985 85 I CB 2.085 40.209 38.000 0.206 0.000 1.250 85 I HN 0.476 nan 8.210 nan 0.000 0.446 86 K N 1.586 122.160 120.400 0.290 0.000 2.237 86 K HA 0.272 4.592 4.320 -0.000 0.000 0.270 86 K C 0.332 177.047 176.600 0.193 0.000 1.015 86 K CA -0.397 56.038 56.287 0.247 0.000 0.949 86 K CB 2.134 34.746 32.500 0.186 0.000 0.976 86 K HN 0.517 nan 8.250 nan 0.000 0.472 87 V N 2.133 122.154 119.914 0.178 0.000 3.608 87 V HA -0.075 4.044 4.120 -0.000 0.000 0.269 87 V C -0.527 175.711 176.094 0.239 0.000 1.245 87 V CA 0.648 63.089 62.300 0.235 0.000 1.138 87 V CB -0.441 31.543 31.823 0.269 0.000 0.841 87 V HN 0.750 nan 8.190 nan 0.000 0.451 88 D N 0.492 121.005 120.400 0.190 0.000 2.451 88 D HA -0.047 4.593 4.640 -0.000 0.000 0.254 88 D C 1.059 177.309 176.300 -0.083 0.000 1.204 88 D CA 0.130 54.219 54.000 0.148 0.000 0.896 88 D CB 0.817 41.724 40.800 0.178 0.000 1.136 88 D HN 0.119 nan 8.370 nan 0.000 0.499 89 I N 3.185 123.473 120.570 -0.470 0.000 2.381 89 I HA -0.287 3.883 4.170 -0.000 0.000 0.255 89 I C 1.674 177.614 176.117 -0.294 0.000 1.140 89 I CA 1.523 62.509 61.300 -0.523 0.000 1.404 89 I CB -0.067 37.353 38.000 -0.966 0.000 1.075 89 I HN 0.542 nan 8.210 nan 0.000 0.433 90 A N -1.192 121.494 122.820 -0.223 0.000 2.538 90 A HA 0.365 4.685 4.320 -0.000 0.000 0.269 90 A C 1.147 178.657 177.584 -0.123 0.000 1.231 90 A CA 0.310 52.262 52.037 -0.142 0.000 0.948 90 A CB -0.568 18.386 19.000 -0.077 0.000 1.110 90 A HN 0.406 nan 8.150 nan 0.000 0.529 91 S N -1.117 114.544 115.700 -0.065 0.000 2.617 91 S HA 0.115 4.585 4.470 -0.000 0.000 0.255 91 S C 0.906 175.446 174.600 -0.101 0.000 1.318 91 S CA 0.030 58.226 58.200 -0.006 0.000 0.978 91 S CB 0.096 63.340 63.200 0.074 0.000 0.961 91 S HN 0.424 nan 8.310 nan 0.000 0.582 92 H N 1.537 120.636 119.070 0.049 0.000 2.470 92 H HA 0.099 4.655 4.556 -0.000 0.000 0.289 92 H C -0.670 174.671 175.328 0.021 0.000 1.033 92 H CA 1.095 57.161 56.048 0.030 0.000 1.331 92 H CB -1.074 28.702 29.762 0.024 0.000 1.414 92 H HN 0.586 nan 8.280 nan 0.000 0.545 93 P HA -0.069 nan 4.420 nan 0.000 0.221 93 P C 1.008 178.320 177.300 0.021 0.000 1.150 93 P CA 0.923 64.066 63.100 0.072 0.000 0.800 93 P CB -0.090 31.646 31.700 0.060 0.000 0.787 94 L N -4.284 116.940 121.223 0.002 0.000 2.741 94 L HA 0.575 4.915 4.340 -0.000 0.000 0.237 94 L C 1.939 178.751 176.870 -0.096 0.000 1.178 94 L CA -0.142 54.683 54.840 -0.026 0.000 0.973 94 L CB -1.535 40.538 42.059 0.022 0.000 1.255 94 L HN -0.242 nan 8.230 nan 0.000 0.498 95 A N 0.665 123.374 122.820 -0.184 0.000 1.930 95 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 95 A C 2.203 179.708 177.584 -0.133 0.000 1.175 95 A CA 1.994 53.883 52.037 -0.248 0.000 0.627 95 A CB -0.983 17.669 19.000 -0.580 0.000 0.815 95 A HN 0.597 nan 8.150 nan 0.000 0.443 96 T N -1.461 113.050 114.554 -0.073 0.000 3.169 96 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 96 T C 0.849 175.553 174.700 0.006 0.000 1.111 96 T CA 0.628 62.723 62.100 -0.009 0.000 1.010 96 T CB -1.206 67.681 68.868 0.032 0.000 0.984 96 T HN 0.555 nan 8.240 nan 0.000 0.537 97 T N 0.048 114.590 114.554 -0.020 0.000 2.788 97 T HA 0.389 4.738 4.350 -0.000 0.000 0.287 97 T C 1.210 175.890 174.700 -0.033 0.000 1.007 97 T CA -0.819 61.266 62.100 -0.025 0.000 1.005 97 T CB 0.829 69.658 68.868 -0.065 0.000 1.012 97 T HN -0.010 nan 8.240 nan 0.000 0.530 98 L N 1.124 122.324 121.223 -0.039 0.000 2.012 98 L HA 0.068 4.408 4.340 -0.000 0.000 0.210 98 L C 2.342 179.193 176.870 -0.031 0.000 1.073 98 L CA 1.504 56.329 54.840 -0.025 0.000 0.748 98 L CB -0.976 41.063 42.059 -0.034 0.000 0.891 98 L HN 0.866 nan 8.230 nan 0.000 0.431 99 I N -1.144 119.369 120.570 -0.095 0.000 2.394 99 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 99 I C 2.150 178.224 176.117 -0.073 0.000 1.136 99 I CA 1.307 62.530 61.300 -0.127 0.000 1.425 99 I CB -0.475 37.335 38.000 -0.316 0.000 1.079 99 I HN 0.363 nan 8.210 nan 0.000 0.425 100 G N 0.056 108.802 108.800 -0.091 0.000 2.408 100 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 100 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 100 G C 1.491 176.375 174.900 -0.026 0.000 1.150 100 G CA 0.298 45.348 45.100 -0.083 0.000 0.776 100 G HN 0.336 nan 8.290 nan 0.000 0.542 101 E N 0.440 120.642 120.200 0.003 0.000 2.072 101 E HA -0.047 4.302 4.350 -0.000 0.000 0.191 101 E C 2.596 179.283 176.600 0.145 0.000 0.985 101 E CA 0.539 56.962 56.400 0.039 0.000 0.801 101 E CB -0.123 29.614 29.700 0.062 0.000 0.750 101 E HN 0.509 nan 8.360 nan 0.000 0.452 102 I N 0.985 121.674 120.570 0.198 0.000 2.286 102 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 102 I C 2.500 178.874 176.117 0.428 0.000 1.104 102 I CA 0.853 62.363 61.300 0.351 0.000 1.397 102 I CB -0.343 37.809 38.000 0.254 0.000 1.072 102 I HN -0.027 nan 8.210 nan 0.000 0.417 103 A N 0.107 123.092 122.820 0.275 0.000 2.024 103 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 103 A C 2.344 180.078 177.584 0.250 0.000 1.164 103 A CA 1.870 54.074 52.037 0.279 0.000 0.643 103 A CB -0.598 18.474 19.000 0.120 0.000 0.806 103 A HN 0.387 nan 8.150 nan 0.000 0.451 104 S N -1.881 113.891 115.700 0.120 0.000 2.603 104 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 104 S C 0.875 175.408 174.600 -0.111 0.000 0.972 104 S CA 0.451 58.641 58.200 -0.017 0.000 0.935 104 S CB -0.437 62.686 63.200 -0.128 0.000 0.769 104 S HN 0.714 nan 8.310 nan 0.000 0.536 105 Y N -0.218 120.112 120.300 0.051 0.000 2.458 105 Y HA 0.380 4.930 4.550 -0.000 0.000 0.256 105 Y C -0.126 175.455 175.900 -0.531 0.000 1.159 105 Y CA -0.371 57.606 58.100 -0.204 0.000 1.261 105 Y CB 0.346 38.647 38.460 -0.265 0.000 1.119 105 Y HN 0.115 nan 8.280 nan 0.000 0.524 106 F N -2.012 118.022 119.950 0.139 0.000 2.603 106 F HA 0.298 4.825 4.527 -0.000 0.000 0.317 106 F C 1.055 176.899 175.800 0.073 0.000 1.066 106 F CA -0.870 57.177 58.000 0.079 0.000 0.941 106 F CB 1.593 40.637 39.000 0.074 0.000 1.291 106 F HN -0.370 nan 8.300 nan 0.000 0.472 107 T N -1.828 112.828 114.554 0.170 0.000 3.009 107 T HA 0.086 4.436 4.350 -0.000 0.000 0.258 107 T C 0.068 174.932 174.700 0.273 0.000 1.063 107 T CA 0.813 62.996 62.100 0.138 0.000 1.139 107 T CB -0.263 68.553 68.868 -0.087 0.000 0.890 107 T HN 0.447 nan 8.240 nan 0.000 0.471 108 H N -0.171 118.989 119.070 0.149 0.000 2.679 108 H HA 0.528 5.084 4.556 -0.000 0.000 0.367 108 H C -0.924 174.550 175.328 0.242 0.000 1.162 108 H CA -1.502 54.595 56.048 0.081 0.000 1.181 108 H CB 1.830 31.477 29.762 -0.192 0.000 1.693 108 H HN 0.316 nan 8.280 nan 0.000 0.538 109 W N 1.141 122.542 121.300 0.167 0.000 3.062 109 W HA 0.658 5.318 4.660 -0.000 0.000 0.336 109 W C -1.717 174.651 176.519 -0.252 0.000 1.224 109 W CA -1.022 56.284 57.345 -0.065 0.000 1.159 109 W CB 1.671 31.114 29.460 -0.028 0.000 1.454 109 W HN 0.626 nan 8.180 nan 0.000 0.569 110 T N 0.021 114.152 114.554 -0.706 0.000 2.769 110 T HA 0.635 4.985 4.350 -0.000 0.000 0.306 110 T C -0.311 173.715 174.700 -1.124 0.000 1.400 110 T CA 0.756 61.822 62.100 -1.723 0.000 1.007 110 T CB 0.898 68.667 68.868 -1.833 0.000 1.392 110 T HN 2.032 nan 8.240 nan 0.000 0.500 111 G N 1.332 109.351 108.800 -1.303 0.000 2.541 111 G HA2 0.147 4.107 3.960 -0.000 0.000 0.686 111 G HA3 0.147 4.107 3.960 -0.000 0.000 0.686 111 G C -0.739 174.291 174.900 0.217 0.000 1.286 111 G CA -0.214 44.681 45.100 -0.340 0.000 0.894 111 G HN 1.033 nan 8.290 nan 0.000 0.575 112 S N -0.516 115.332 115.700 0.247 0.000 2.578 112 S HA 0.746 5.216 4.470 -0.000 0.000 0.283 112 S C 0.411 175.149 174.600 0.230 0.000 1.195 112 S CA -0.581 57.784 58.200 0.276 0.000 1.050 112 S CB 1.249 64.549 63.200 0.168 0.000 1.012 112 S HN 0.642 nan 8.310 nan 0.000 0.511 113 L N 2.183 123.520 121.223 0.190 0.000 2.325 113 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 113 L C 0.252 177.088 176.870 -0.057 0.000 1.023 113 L CA -0.681 54.154 54.840 -0.008 0.000 0.811 113 L CB 1.255 43.320 42.059 0.011 0.000 1.249 113 L HN 0.504 nan 8.230 nan 0.000 0.431 114 R N 2.073 122.424 120.500 -0.248 0.000 2.310 114 R HA 0.485 4.825 4.340 -0.000 0.000 0.324 114 R C -1.647 174.455 176.300 -0.329 0.000 0.955 114 R CA -0.386 55.614 56.100 -0.168 0.000 0.830 114 R CB 0.708 30.916 30.300 -0.153 0.000 1.154 114 R HN 0.347 nan 8.270 nan 0.000 0.458 115 F N 2.060 121.975 119.950 -0.058 0.000 2.427 115 F HA 0.403 4.930 4.527 -0.000 0.000 0.346 115 F C 0.142 175.791 175.800 -0.252 0.000 1.120 115 F CA -0.234 57.684 58.000 -0.137 0.000 1.033 115 F CB 2.256 41.282 39.000 0.044 0.000 1.126 115 F HN 0.383 nan 8.300 nan 0.000 0.462 116 S N 3.242 118.749 115.700 -0.321 0.000 2.568 116 S HA 0.767 5.237 4.470 -0.000 0.000 0.302 116 S C -1.295 172.952 174.600 -0.589 0.000 1.082 116 S CA -0.646 57.349 58.200 -0.342 0.000 1.009 116 S CB 1.297 64.292 63.200 -0.341 0.000 1.069 116 S HN 0.334 nan 8.310 nan 0.000 0.500 117 F N 1.505 121.444 119.950 -0.018 0.000 2.561 117 F HA 0.539 5.066 4.527 -0.000 0.000 0.313 117 F C -0.190 175.649 175.800 0.065 0.000 1.126 117 F CA -0.721 57.330 58.000 0.084 0.000 0.918 117 F CB 1.648 40.629 39.000 -0.032 0.000 1.199 117 F HN 0.349 nan 8.300 nan 0.000 0.444 118 M N 5.000 124.926 119.600 0.543 0.000 2.181 118 M HA 0.473 4.953 4.480 -0.000 0.000 0.323 118 M C -1.619 175.067 176.300 0.643 0.000 1.004 118 M CA -0.657 54.957 55.300 0.523 0.000 0.941 118 M CB 1.336 34.197 32.600 0.437 0.000 1.579 118 M HN 0.684 nan 8.290 nan 0.000 0.427 119 F N 4.909 125.200 119.950 0.569 0.000 2.412 119 F HA 0.334 4.861 4.527 -0.000 0.000 0.348 119 F C -0.215 175.727 175.800 0.238 0.000 1.102 119 F CA -0.268 57.959 58.000 0.378 0.000 1.196 119 F CB 0.789 39.920 39.000 0.217 0.000 1.144 119 F HN 0.681 nan 8.300 nan 0.000 0.541 120 C N 5.479 124.459 119.300 -0.532 0.000 2.741 120 C HA 0.394 4.854 4.460 -0.000 0.000 0.267 120 C C 1.112 175.780 174.990 -0.537 0.000 1.549 120 C CA -0.494 58.302 59.018 -0.370 0.000 1.772 120 C CB -1.233 26.428 27.740 -0.131 0.000 2.962 120 C HN 1.014 nan 8.230 nan 0.000 0.514 121 G N 1.158 109.307 108.800 -1.084 0.000 2.525 121 G HA2 0.489 4.449 3.960 -0.000 0.000 0.287 121 G HA3 0.489 4.449 3.960 -0.000 0.000 0.287 121 G C 0.380 175.193 174.900 -0.145 0.000 1.350 121 G CA 0.291 45.087 45.100 -0.508 0.000 1.039 121 G HN 0.443 nan 8.290 nan 0.000 0.513 122 T N -3.222 111.327 114.554 -0.009 0.000 2.726 122 T HA 0.411 4.761 4.350 -0.000 0.000 0.294 122 T C 1.659 176.393 174.700 0.056 0.000 1.013 122 T CA 0.519 62.633 62.100 0.023 0.000 0.996 122 T CB 1.121 70.008 68.868 0.032 0.000 1.016 122 T HN 0.930 nan 8.240 nan 0.000 0.529 123 A N 0.754 123.601 122.820 0.046 0.000 2.119 123 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 123 A C 1.890 179.494 177.584 0.035 0.000 1.153 123 A CA 0.951 53.019 52.037 0.052 0.000 0.692 123 A CB -0.962 18.061 19.000 0.039 0.000 0.799 123 A HN 0.868 nan 8.150 nan 0.000 0.458 124 N N -0.738 117.976 118.700 0.022 0.000 2.270 124 N HA 0.084 4.824 4.740 -0.000 0.000 0.198 124 N C -0.613 174.879 175.510 -0.030 0.000 1.117 124 N CA 0.222 53.272 53.050 0.000 0.000 0.845 124 N CB 0.475 38.965 38.487 0.004 0.000 0.980 124 N HN 0.183 nan 8.380 nan 0.000 0.486 125 T N 0.460 114.999 114.554 -0.025 0.000 2.767 125 T HA 0.328 4.678 4.350 -0.000 0.000 0.288 125 T C 0.445 175.028 174.700 -0.195 0.000 0.963 125 T CA -0.534 61.485 62.100 -0.135 0.000 1.019 125 T CB 1.134 69.960 68.868 -0.070 0.000 0.923 125 T HN 0.137 nan 8.240 nan 0.000 0.468 126 T N 1.211 115.577 114.554 -0.314 0.000 2.950 126 T HA 0.859 5.209 4.350 -0.000 0.000 0.288 126 T C -0.823 173.609 174.700 -0.447 0.000 1.035 126 T CA -0.963 60.942 62.100 -0.325 0.000 1.028 126 T CB 1.588 70.338 68.868 -0.198 0.000 1.109 126 T HN 0.494 nan 8.240 nan 0.000 0.514 127 L N -0.327 120.624 121.223 -0.453 0.000 2.789 127 L HA 0.583 4.923 4.340 -0.000 0.000 0.254 127 L C -2.014 174.603 176.870 -0.421 0.000 0.952 127 L CA -0.537 54.049 54.840 -0.423 0.000 0.942 127 L CB 1.706 43.383 42.059 -0.636 0.000 1.502 127 L HN 0.891 nan 8.230 nan 0.000 0.425 128 K N 3.011 123.261 120.400 -0.251 0.000 2.426 128 K HA 0.849 5.169 4.320 -0.000 0.000 0.254 128 K C -1.704 174.811 176.600 -0.141 0.000 0.936 128 K CA -0.775 55.391 56.287 -0.202 0.000 0.801 128 K CB 2.564 35.013 32.500 -0.084 0.000 1.139 128 K HN 0.407 nan 8.250 nan 0.000 0.424 129 V N 3.579 123.414 119.914 -0.133 0.000 2.876 129 V HA 0.455 4.575 4.120 -0.000 0.000 0.312 129 V C -1.041 175.097 176.094 0.074 0.000 1.085 129 V CA -1.032 61.230 62.300 -0.063 0.000 0.945 129 V CB 2.262 34.014 31.823 -0.119 0.000 1.017 129 V HN 0.634 nan 8.190 nan 0.000 0.428 130 L N 4.733 126.001 121.223 0.075 0.000 2.298 130 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 130 L C -1.239 175.696 176.870 0.109 0.000 1.013 130 L CA -0.290 54.624 54.840 0.124 0.000 0.824 130 L CB 0.993 43.104 42.059 0.086 0.000 1.221 130 L HN 0.554 nan 8.230 nan 0.000 0.418 131 L N 5.863 127.153 121.223 0.111 0.000 2.265 131 L HA 0.757 5.097 4.340 -0.000 0.000 0.289 131 L C -0.078 176.886 176.870 0.157 0.000 1.033 131 L CA -0.219 54.643 54.840 0.036 0.000 0.814 131 L CB 1.548 43.598 42.059 -0.015 0.000 1.203 131 L HN 0.717 nan 8.230 nan 0.000 0.423 132 A N 3.099 126.011 122.820 0.153 0.000 2.374 132 A HA 0.653 4.973 4.320 -0.000 0.000 0.317 132 A C -1.783 175.947 177.584 0.244 0.000 1.094 132 A CA -0.441 51.727 52.037 0.217 0.000 0.765 132 A CB 1.319 20.418 19.000 0.166 0.000 1.268 132 A HN 0.554 nan 8.150 nan 0.000 0.438 133 Y N 1.385 121.762 120.300 0.129 0.000 2.328 133 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 133 Y C -0.410 175.560 175.900 0.117 0.000 0.966 133 Y CA -0.653 57.514 58.100 0.112 0.000 1.136 133 Y CB 1.648 40.173 38.460 0.109 0.000 1.170 133 Y HN 0.511 nan 8.280 nan 0.000 0.470 134 T N 9.738 124.067 114.554 -0.374 0.000 2.770 134 T HA 0.353 4.703 4.350 -0.000 0.000 0.297 134 T C -2.652 171.634 174.700 -0.689 0.000 0.997 134 T CA -1.375 60.496 62.100 -0.381 0.000 0.949 134 T CB 0.959 69.836 68.868 0.015 0.000 0.941 134 T HN 0.456 nan 8.240 nan 0.000 0.457 135 P HA 0.185 nan 4.420 nan 0.000 0.270 135 P C -2.292 174.871 177.300 -0.228 0.000 1.223 135 P CA -1.100 61.710 63.100 -0.483 0.000 0.785 135 P CB -0.221 31.312 31.700 -0.278 0.000 0.923 136 P HA 0.082 nan 4.420 nan 0.000 0.273 136 P C 0.726 177.993 177.300 -0.055 0.000 1.258 136 P CA 0.681 63.719 63.100 -0.102 0.000 0.802 136 P CB 0.046 31.683 31.700 -0.106 0.000 1.040 137 G N -1.435 107.355 108.800 -0.016 0.000 2.157 137 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 137 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 137 G C -0.112 174.803 174.900 0.025 0.000 0.979 137 G CA 0.160 45.263 45.100 0.005 0.000 0.650 137 G HN 0.625 nan 8.290 nan 0.000 0.529 138 I N -0.807 119.795 120.570 0.053 0.000 2.984 138 I HA 0.638 4.808 4.170 -0.000 0.000 0.303 138 I C 0.682 176.889 176.117 0.150 0.000 1.381 138 I CA -0.504 60.839 61.300 0.071 0.000 0.988 138 I CB 1.475 39.499 38.000 0.039 0.000 1.307 138 I HN 0.263 nan 8.210 nan 0.000 0.460 139 G N 2.725 111.591 108.800 0.111 0.000 2.651 139 G HA2 0.247 4.207 3.960 -0.000 0.000 0.260 139 G HA3 0.247 4.207 3.960 -0.000 0.000 0.260 139 G C -0.747 174.177 174.900 0.040 0.000 1.216 139 G CA -0.560 44.604 45.100 0.107 0.000 0.913 139 G HN 0.833 nan 8.290 nan 0.000 0.535 140 K N 0.954 121.186 120.400 -0.281 0.000 2.382 140 K HA 0.222 4.542 4.320 -0.000 0.000 0.275 140 K C -2.177 174.349 176.600 -0.123 0.000 1.009 140 K CA -0.921 55.078 56.287 -0.480 0.000 0.970 140 K CB 0.753 32.708 32.500 -0.908 0.000 0.934 140 K HN 0.206 nan 8.250 nan 0.000 0.479 141 P HA -0.021 nan 4.420 nan 0.000 0.266 141 P C -0.757 176.621 177.300 0.130 0.000 1.195 141 P CA 0.013 63.141 63.100 0.046 0.000 0.768 141 P CB 0.729 32.462 31.700 0.055 0.000 0.838 142 R N 0.781 121.319 120.500 0.063 0.000 2.334 142 R HA 0.166 4.506 4.340 -0.000 0.000 0.216 142 R C 0.668 177.046 176.300 0.131 0.000 0.905 142 R CA 0.137 56.308 56.100 0.117 0.000 1.064 142 R CB 0.177 30.501 30.300 0.038 0.000 1.046 142 R HN 0.670 nan 8.270 nan 0.000 0.508 143 S N -1.563 114.053 115.700 -0.140 0.000 2.615 143 S HA 0.271 4.741 4.470 -0.000 0.000 0.269 143 S C 0.201 174.022 174.600 -1.299 0.000 1.161 143 S CA -1.075 56.816 58.200 -0.514 0.000 0.817 143 S CB 2.358 65.398 63.200 -0.266 0.000 1.131 143 S HN 0.052 nan 8.310 nan 0.000 0.467 144 R N 0.985 120.629 120.500 -1.427 0.000 2.081 144 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 144 R C 2.158 177.999 176.300 -0.765 0.000 1.131 144 R CA 1.740 56.996 56.100 -1.407 0.000 0.960 144 R CB -0.400 29.474 30.300 -0.711 0.000 0.856 144 R HN 0.779 nan 8.270 nan 0.000 0.436 145 K N 0.677 120.783 120.400 -0.489 0.000 2.063 145 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 145 K C 1.924 178.344 176.600 -0.300 0.000 1.048 145 K CA 2.000 58.095 56.287 -0.320 0.000 0.928 145 K CB -0.114 32.258 32.500 -0.213 0.000 0.713 145 K HN 0.249 nan 8.250 nan 0.000 0.442 146 E N -0.340 119.675 120.200 -0.309 0.000 2.106 146 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 146 E C 1.695 178.160 176.600 -0.224 0.000 0.984 146 E CA 0.959 57.227 56.400 -0.220 0.000 0.806 146 E CB -0.065 29.531 29.700 -0.174 0.000 0.750 146 E HN 0.453 nan 8.360 nan 0.000 0.458 147 A N 1.043 123.652 122.820 -0.352 0.000 1.897 147 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 147 A C 2.130 179.568 177.584 -0.242 0.000 1.181 147 A CA 1.531 53.417 52.037 -0.251 0.000 0.620 147 A CB -0.541 18.273 19.000 -0.310 0.000 0.821 147 A HN 0.453 nan 8.150 nan 0.000 0.443 148 M N -0.646 118.722 119.600 -0.387 0.000 2.632 148 M HA 0.171 4.651 4.480 -0.000 0.000 0.256 148 M C 1.086 177.231 176.300 -0.259 0.000 1.080 148 M CA 1.374 56.360 55.300 -0.523 0.000 1.084 148 M CB -0.847 31.378 32.600 -0.625 0.000 1.439 148 M HN 0.178 nan 8.290 nan 0.000 0.509 149 L N 0.153 121.291 121.223 -0.141 0.000 2.478 149 L HA 0.227 4.567 4.340 -0.000 0.000 0.223 149 L C 1.599 178.476 176.870 0.010 0.000 1.140 149 L CA 0.106 54.916 54.840 -0.050 0.000 0.842 149 L CB -0.841 41.179 42.059 -0.065 0.000 0.953 149 L HN 0.588 nan 8.230 nan 0.000 0.452 150 G N -0.944 107.869 108.800 0.021 0.000 2.702 150 G HA2 0.267 4.227 3.960 -0.000 0.000 0.254 150 G HA3 0.267 4.227 3.960 -0.000 0.000 0.254 150 G C -0.483 174.519 174.900 0.170 0.000 1.380 150 G CA -0.311 44.814 45.100 0.042 0.000 1.042 150 G HN -0.097 nan 8.290 nan 0.000 0.557 151 T N 1.220 115.865 114.554 0.151 0.000 2.870 151 T HA 0.433 4.783 4.350 -0.000 0.000 0.300 151 T C -0.109 174.760 174.700 0.283 0.000 0.989 151 T CA 0.405 62.629 62.100 0.206 0.000 1.139 151 T CB -0.004 69.036 68.868 0.286 0.000 0.920 151 T HN 0.733 nan 8.240 nan 0.000 0.537 152 H N -0.501 118.634 119.070 0.108 0.000 3.003 152 H HA 0.601 5.157 4.556 -0.000 0.000 0.327 152 H C -2.124 173.259 175.328 0.092 0.000 1.353 152 H CA -0.939 55.170 56.048 0.102 0.000 1.142 152 H CB 0.617 30.421 29.762 0.069 0.000 1.864 152 H HN 0.355 nan 8.280 nan 0.000 0.529 153 V N 1.733 121.754 119.914 0.178 0.000 2.588 153 V HA 0.281 4.401 4.120 -0.000 0.000 0.304 153 V C -0.181 176.047 176.094 0.223 0.000 1.042 153 V CA -0.893 61.480 62.300 0.122 0.000 0.877 153 V CB 1.884 33.776 31.823 0.114 0.000 0.996 153 V HN 0.580 nan 8.190 nan 0.000 0.425 154 V N 4.205 124.242 119.914 0.205 0.000 2.350 154 V HA 0.326 4.445 4.120 -0.000 0.000 0.276 154 V C -0.736 175.507 176.094 0.249 0.000 1.028 154 V CA -0.436 61.992 62.300 0.214 0.000 0.860 154 V CB 1.282 33.206 31.823 0.169 0.000 0.990 154 V HN 0.886 nan 8.190 nan 0.000 0.453 155 W N 6.085 127.402 121.300 0.028 0.000 2.349 155 W HA 0.546 5.206 4.660 -0.000 0.000 0.309 155 W C -0.466 176.044 176.519 -0.015 0.000 1.083 155 W CA -1.523 55.832 57.345 0.016 0.000 1.224 155 W CB 1.140 30.612 29.460 0.021 0.000 1.256 155 W HN 0.622 nan 8.180 nan 0.000 0.461 156 D N 4.990 125.471 120.400 0.135 0.000 2.349 156 D HA 0.299 4.939 4.640 -0.000 0.000 0.232 156 D C -0.909 175.253 176.300 -0.230 0.000 1.071 156 D CA -0.322 53.605 54.000 -0.122 0.000 0.832 156 D CB 1.385 42.180 40.800 -0.007 0.000 1.086 156 D HN 0.084 nan 8.370 nan 0.000 0.504 157 V N 3.813 123.398 119.914 -0.548 0.000 2.572 157 V HA 0.627 4.747 4.120 -0.000 0.000 0.291 157 V C 1.261 177.263 176.094 -0.153 0.000 1.039 157 V CA 0.728 62.759 62.300 -0.448 0.000 1.055 157 V CB 0.661 32.004 31.823 -0.799 0.000 0.969 157 V HN 0.774 nan 8.190 nan 0.000 0.482 158 G N 2.536 111.343 108.800 0.011 0.000 2.677 158 G HA2 0.349 4.309 3.960 -0.000 0.000 0.283 158 G HA3 0.349 4.309 3.960 -0.000 0.000 0.283 158 G C 0.290 175.241 174.900 0.085 0.000 1.221 158 G CA -0.642 44.478 45.100 0.035 0.000 0.851 158 G HN 0.494 nan 8.290 nan 0.000 0.504 159 L N 0.397 121.663 121.223 0.071 0.000 2.043 159 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 159 L C 1.263 178.193 176.870 0.099 0.000 1.075 159 L CA 1.215 56.100 54.840 0.075 0.000 0.752 159 L CB -0.345 41.746 42.059 0.054 0.000 0.891 159 L HN 0.369 nan 8.230 nan 0.000 0.432 160 Q N 0.035 119.904 119.800 0.115 0.000 2.314 160 Q HA 0.064 4.404 4.340 -0.000 0.000 0.257 160 Q C 1.132 177.262 176.000 0.217 0.000 0.975 160 Q CA 0.207 56.089 55.803 0.132 0.000 0.933 160 Q CB 1.307 30.111 28.738 0.111 0.000 1.195 160 Q HN 0.275 nan 8.270 nan 0.000 0.426 161 S N 1.041 116.872 115.700 0.218 0.000 2.489 161 S HA -0.000 4.470 4.470 -0.000 0.000 0.228 161 S C 0.707 175.560 174.600 0.422 0.000 0.995 161 S CA 0.100 58.501 58.200 0.336 0.000 0.934 161 S CB 0.285 63.643 63.200 0.263 0.000 0.771 161 S HN 0.463 nan 8.310 nan 0.000 0.522 162 T N 1.519 116.202 114.554 0.214 0.000 2.856 162 T HA 0.702 5.052 4.350 -0.000 0.000 0.283 162 T C -0.967 173.634 174.700 -0.164 0.000 1.008 162 T CA -0.569 61.549 62.100 0.031 0.000 0.997 162 T CB 1.999 70.815 68.868 -0.087 0.000 0.992 162 T HN 0.121 nan 8.240 nan 0.000 0.454 163 V N 1.551 121.158 119.914 -0.511 0.000 3.001 163 V HA 0.810 4.930 4.120 -0.000 0.000 0.314 163 V C -1.046 174.880 176.094 -0.280 0.000 1.099 163 V CA -0.431 61.537 62.300 -0.552 0.000 0.989 163 V CB 2.530 33.603 31.823 -1.250 0.000 1.040 163 V HN 0.961 nan 8.190 nan 0.000 0.434 164 S N 4.390 120.010 115.700 -0.133 0.000 2.521 164 S HA 0.708 5.178 4.470 -0.000 0.000 0.295 164 S C -1.212 173.433 174.600 0.075 0.000 1.098 164 S CA -0.379 57.809 58.200 -0.019 0.000 0.999 164 S CB 1.530 64.697 63.200 -0.054 0.000 1.034 164 S HN 0.781 nan 8.310 nan 0.000 0.483 165 L N 4.061 125.403 121.223 0.198 0.000 2.333 165 L HA 0.711 5.051 4.340 -0.000 0.000 0.280 165 L C -1.216 175.793 176.870 0.231 0.000 1.004 165 L CA -0.449 54.527 54.840 0.227 0.000 0.820 165 L CB 1.362 43.616 42.059 0.324 0.000 1.247 165 L HN 0.436 nan 8.230 nan 0.000 0.416 166 V N 6.021 126.029 119.914 0.157 0.000 2.383 166 V HA 0.346 4.466 4.120 -0.000 0.000 0.275 166 V C -0.102 176.065 176.094 0.122 0.000 1.036 166 V CA -0.647 61.734 62.300 0.136 0.000 0.889 166 V CB 1.600 33.472 31.823 0.082 0.000 0.985 166 V HN 0.542 nan 8.190 nan 0.000 0.459 167 V N 8.800 128.782 119.914 0.114 0.000 2.339 167 V HA 0.235 4.355 4.120 -0.000 0.000 0.261 167 V C -2.078 173.981 176.094 -0.058 0.000 1.058 167 V CA -1.657 60.556 62.300 -0.144 0.000 0.897 167 V CB 0.908 32.618 31.823 -0.188 0.000 1.052 167 V HN 0.767 nan 8.190 nan 0.000 0.480 168 P HA -0.061 nan 4.420 nan 0.000 0.269 168 P C -0.191 177.195 177.300 0.143 0.000 1.215 168 P CA -0.309 62.853 63.100 0.104 0.000 0.780 168 P CB 0.525 32.298 31.700 0.121 0.000 0.898 169 W N 5.574 126.871 121.300 -0.005 0.000 2.546 169 W HA 0.314 4.974 4.660 -0.000 0.000 0.323 169 W C -1.439 175.064 176.519 -0.028 0.000 1.272 169 W CA -0.101 57.215 57.345 -0.048 0.000 1.404 169 W CB -0.065 29.330 29.460 -0.108 0.000 1.411 169 W HN 0.275 nan 8.180 nan 0.000 0.480 170 I N 6.708 127.014 120.570 -0.441 0.000 2.495 170 I HA 0.096 4.266 4.170 -0.000 0.000 0.277 170 I C -0.054 175.685 176.117 -0.630 0.000 1.045 170 I CA -0.087 60.992 61.300 -0.368 0.000 1.135 170 I CB 1.278 39.241 38.000 -0.061 0.000 1.241 170 I HN 0.192 nan 8.210 nan 0.000 0.469 171 S N 3.332 118.548 115.700 -0.807 0.000 2.618 171 S HA 0.745 5.215 4.470 -0.000 0.000 0.277 171 S C 0.636 175.019 174.600 -0.363 0.000 1.138 171 S CA 0.121 57.887 58.200 -0.723 0.000 0.844 171 S CB 1.962 64.416 63.200 -1.243 0.000 1.127 171 S HN 0.561 nan 8.310 nan 0.000 0.474 172 A N 1.969 124.635 122.820 -0.258 0.000 1.874 172 A HA 0.272 4.591 4.320 -0.000 0.000 0.214 172 A C 1.113 178.660 177.584 -0.062 0.000 1.189 172 A CA 1.255 53.221 52.037 -0.119 0.000 0.615 172 A CB -1.078 17.882 19.000 -0.067 0.000 0.830 172 A HN 1.284 nan 8.150 nan 0.000 0.443 173 S N -1.273 114.384 115.700 -0.072 0.000 2.616 173 S HA 0.373 4.843 4.470 -0.000 0.000 0.277 173 S C 0.476 175.131 174.600 0.091 0.000 1.234 173 S CA -0.025 58.185 58.200 0.017 0.000 1.028 173 S CB 1.506 64.718 63.200 0.020 0.000 0.988 173 S HN 0.291 nan 8.310 nan 0.000 0.522 174 Q N 0.399 120.258 119.800 0.098 0.000 2.226 174 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 174 Q C -0.923 174.961 176.000 -0.193 0.000 0.975 174 Q CA 1.644 57.461 55.803 0.023 0.000 0.866 174 Q CB -0.242 28.492 28.738 -0.008 0.000 0.915 174 Q HN 0.797 nan 8.270 nan 0.000 0.440 175 Y N -1.575 118.695 120.300 -0.049 0.000 2.665 175 Y HA 0.617 5.167 4.550 -0.000 0.000 0.336 175 Y C -0.247 175.544 175.900 -0.183 0.000 1.085 175 Y CA -1.205 56.769 58.100 -0.210 0.000 1.096 175 Y CB 1.646 39.884 38.460 -0.370 0.000 1.301 175 Y HN -0.298 nan 8.280 nan 0.000 0.493 176 R N -0.050 120.387 120.500 -0.105 0.000 2.836 176 R HA 0.517 4.856 4.340 -0.000 0.000 0.269 176 R C -1.809 174.505 176.300 0.025 0.000 1.010 176 R CA -1.042 54.995 56.100 -0.104 0.000 0.930 176 R CB 1.828 32.053 30.300 -0.124 0.000 1.218 176 R HN 0.438 nan 8.270 nan 0.000 0.473 177 F N 0.178 120.292 119.950 0.273 0.000 2.399 177 F HA 0.064 4.591 4.527 -0.000 0.000 0.342 177 F C 1.970 178.082 175.800 0.519 0.000 1.106 177 F CA 0.208 58.443 58.000 0.392 0.000 1.196 177 F CB 1.387 40.562 39.000 0.292 0.000 1.163 177 F HN 0.639 nan 8.300 nan 0.000 0.547 178 T N -2.406 112.534 114.554 0.644 0.000 2.985 178 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 178 T C 0.995 175.868 174.700 0.289 0.000 1.076 178 T CA 0.567 62.923 62.100 0.428 0.000 1.135 178 T CB -0.290 68.753 68.868 0.292 0.000 0.890 178 T HN 0.521 nan 8.240 nan 0.000 0.480 179 T N 2.958 117.700 114.554 0.313 0.000 2.910 179 T HA 0.330 4.680 4.350 -0.000 0.000 0.293 179 T C -2.723 172.094 174.700 0.196 0.000 1.015 179 T CA -1.823 60.396 62.100 0.199 0.000 1.094 179 T CB 0.461 69.422 68.868 0.155 0.000 0.968 179 T HN 0.003 nan 8.240 nan 0.000 0.521 180 P HA 0.108 nan 4.420 nan 0.000 0.250 180 P C -1.051 176.318 177.300 0.115 0.000 1.198 180 P CA 0.431 63.612 63.100 0.136 0.000 1.118 180 P CB -0.017 31.755 31.700 0.120 0.000 1.208 181 D N 2.617 123.101 120.400 0.140 0.000 2.473 181 D HA 0.059 4.698 4.640 -0.000 0.000 0.253 181 D C 1.074 177.462 176.300 0.147 0.000 1.233 181 D CA -0.256 53.809 54.000 0.107 0.000 0.908 181 D CB 1.278 42.114 40.800 0.060 0.000 1.170 181 D HN 0.136 nan 8.370 nan 0.000 0.558 182 T N 2.100 116.729 114.554 0.124 0.000 2.564 182 T HA -0.366 3.984 4.350 -0.000 0.000 0.264 182 T C 1.860 176.656 174.700 0.160 0.000 1.100 182 T CA 1.645 63.822 62.100 0.128 0.000 1.171 182 T CB -1.284 67.652 68.868 0.113 0.000 0.863 182 T HN 0.648 nan 8.240 nan 0.000 0.430 183 Y N 3.290 123.631 120.300 0.069 0.000 2.108 183 Y HA -0.312 4.238 4.550 -0.000 0.000 0.274 183 Y C 1.964 177.920 175.900 0.093 0.000 1.229 183 Y CA 1.779 59.924 58.100 0.075 0.000 1.129 183 Y CB -0.344 38.168 38.460 0.086 0.000 0.946 183 Y HN 0.443 nan 8.280 nan 0.000 0.509 184 S N -0.175 115.501 115.700 -0.039 0.000 2.519 184 S HA 0.213 4.683 4.470 -0.000 0.000 0.245 184 S C 0.024 174.657 174.600 0.056 0.000 1.152 184 S CA -0.183 57.950 58.200 -0.113 0.000 1.175 184 S CB 0.333 63.567 63.200 0.057 0.000 0.829 184 S HN 0.334 nan 8.310 nan 0.000 0.472 185 S N 1.323 117.041 115.700 0.031 0.000 2.439 185 S HA 0.570 5.040 4.470 -0.000 0.000 0.282 185 S C 1.095 175.694 174.600 -0.002 0.000 1.170 185 S CA -0.291 57.942 58.200 0.055 0.000 1.054 185 S CB 0.625 63.841 63.200 0.027 0.000 0.956 185 S HN 0.652 nan 8.310 nan 0.000 0.490 186 A N 4.275 127.146 122.820 0.086 0.000 2.235 186 A HA 0.549 4.869 4.320 -0.000 0.000 0.208 186 A C 1.324 178.965 177.584 0.095 0.000 1.172 186 A CA 0.597 52.692 52.037 0.097 0.000 0.786 186 A CB -1.199 17.988 19.000 0.312 0.000 0.804 186 A HN 1.869 nan 8.150 nan 0.000 0.479 187 G N -2.248 106.473 108.800 -0.131 0.000 2.409 187 G HA2 0.080 4.040 3.960 -0.000 0.000 0.421 187 G HA3 0.080 4.040 3.960 -0.000 0.000 0.421 187 G C -0.753 173.913 174.900 -0.390 0.000 1.259 187 G CA -0.451 44.468 45.100 -0.302 0.000 1.011 187 G HN 0.512 nan 8.290 nan 0.000 0.497 188 Y N -1.188 119.214 120.300 0.171 0.000 2.602 188 Y HA 0.810 5.360 4.550 -0.000 0.000 0.342 188 Y C 0.632 176.661 175.900 0.214 0.000 1.029 188 Y CA -1.134 57.070 58.100 0.174 0.000 1.080 188 Y CB 1.929 40.452 38.460 0.104 0.000 1.284 188 Y HN 0.550 nan 8.280 nan 0.000 0.485 189 I N 1.976 122.741 120.570 0.326 0.000 2.418 189 I HA 0.449 4.618 4.170 -0.000 0.000 0.287 189 I C -0.751 175.432 176.117 0.109 0.000 1.008 189 I CA -0.535 60.880 61.300 0.191 0.000 1.104 189 I CB 1.962 39.980 38.000 0.029 0.000 1.264 189 I HN 0.756 nan 8.210 nan 0.000 0.438 190 T N 1.802 116.348 114.554 -0.013 0.000 2.916 190 T HA 0.556 4.905 4.350 -0.000 0.000 0.292 190 T C -0.891 173.470 174.700 -0.564 0.000 1.055 190 T CA -0.773 61.150 62.100 -0.295 0.000 1.009 190 T CB 2.056 70.919 68.868 -0.010 0.000 1.118 190 T HN 0.618 nan 8.240 nan 0.000 0.497 191 C N 2.587 121.218 119.300 -1.116 0.000 2.482 191 C HA 0.889 5.349 4.460 -0.000 0.000 0.317 191 C C -1.791 172.669 174.990 -0.884 0.000 1.197 191 C CA -0.632 57.827 59.018 -0.932 0.000 1.432 191 C CB -0.435 26.479 27.740 -1.376 0.000 2.062 191 C HN 0.903 nan 8.230 nan 0.000 0.471 192 W N 2.964 124.088 121.300 -0.293 0.000 2.962 192 W HA 0.522 5.182 4.660 -0.000 0.000 0.341 192 W C -1.044 175.374 176.519 -0.168 0.000 1.155 192 W CA -0.754 56.488 57.345 -0.173 0.000 1.165 192 W CB 0.403 29.803 29.460 -0.100 0.000 1.435 192 W HN 0.543 nan 8.180 nan 0.000 0.546 193 Y N 1.867 122.270 120.300 0.172 0.000 2.402 193 Y HA 0.057 4.607 4.550 -0.000 0.000 0.333 193 Y C 1.612 177.559 175.900 0.078 0.000 1.076 193 Y CA 0.322 58.474 58.100 0.087 0.000 1.299 193 Y CB 1.032 39.532 38.460 0.067 0.000 1.197 193 Y HN 0.469 nan 8.280 nan 0.000 0.517 194 Q N 1.847 121.736 119.800 0.149 0.000 2.123 194 Q HA -0.036 4.304 4.340 -0.000 0.000 0.196 194 Q C 1.175 177.225 176.000 0.083 0.000 0.958 194 Q CA 1.904 57.759 55.803 0.088 0.000 0.841 194 Q CB 0.295 29.062 28.738 0.049 0.000 0.915 194 Q HN 0.889 nan 8.270 nan 0.000 0.455 195 T N -2.991 111.622 114.554 0.099 0.000 2.964 195 T HA 0.405 4.755 4.350 -0.000 0.000 0.161 195 T C -0.016 174.750 174.700 0.110 0.000 0.859 195 T CA -0.042 62.100 62.100 0.070 0.000 1.015 195 T CB -0.069 68.815 68.868 0.025 0.000 2.138 195 T HN 0.165 nan 8.240 nan 0.000 0.367 196 N N -0.727 118.042 118.700 0.115 0.000 3.116 196 N HA 0.420 5.160 4.740 -0.000 0.000 0.244 196 N C -2.414 173.216 175.510 0.200 0.000 1.485 196 N CA -1.004 52.134 53.050 0.146 0.000 0.884 196 N CB 1.426 39.937 38.487 0.040 0.000 1.415 196 N HN 0.438 nan 8.380 nan 0.000 0.524 197 F N 2.165 122.159 119.950 0.073 0.000 2.390 197 F HA 0.606 5.133 4.527 -0.000 0.000 0.361 197 F C -0.962 174.854 175.800 0.028 0.000 1.124 197 F CA -0.297 57.748 58.000 0.075 0.000 1.149 197 F CB 0.220 39.324 39.000 0.173 0.000 1.160 197 F HN 0.130 nan 8.300 nan 0.000 0.501 198 V N 7.063 126.946 119.914 -0.052 0.000 2.555 198 V HA 0.724 4.844 4.120 -0.000 0.000 0.302 198 V C -0.501 175.528 176.094 -0.108 0.000 1.038 198 V CA -0.734 61.562 62.300 -0.006 0.000 0.887 198 V CB 1.543 33.351 31.823 -0.025 0.000 0.991 198 V HN 0.711 nan 8.190 nan 0.000 0.434 199 V N 2.184 122.106 119.914 0.014 0.000 3.114 199 V HA 0.811 4.931 4.120 -0.000 0.000 0.308 199 V C -2.597 173.517 176.094 0.033 0.000 1.168 199 V CA -1.654 60.650 62.300 0.007 0.000 1.015 199 V CB 1.907 33.784 31.823 0.090 0.000 1.050 199 V HN 0.737 nan 8.190 nan 0.000 0.433 200 P HA 0.521 nan 4.420 nan 0.000 0.282 200 P C -2.801 174.521 177.300 0.035 0.000 1.287 200 P CA -1.554 61.560 63.100 0.023 0.000 0.792 200 P CB 0.030 31.739 31.700 0.014 0.000 1.163 201 P HA 0.034 nan 4.420 nan 0.000 0.272 201 P C -0.170 177.150 177.300 0.032 0.000 1.230 201 P CA 0.059 63.178 63.100 0.032 0.000 0.788 201 P CB 0.053 31.767 31.700 0.023 0.000 0.949 202 N N -1.941 116.779 118.700 0.034 0.000 2.747 202 N HA -0.098 4.642 4.740 -0.000 0.000 0.249 202 N C -0.721 174.813 175.510 0.040 0.000 1.107 202 N CA 1.126 54.196 53.050 0.033 0.000 0.707 202 N CB -2.034 36.468 38.487 0.025 0.000 1.054 202 N HN 0.472 nan 8.380 nan 0.000 0.555 203 T N 0.587 115.173 114.554 0.054 0.000 2.893 203 T HA 0.449 4.799 4.350 -0.000 0.000 0.293 203 T C -2.493 172.264 174.700 0.096 0.000 1.027 203 T CA -1.069 61.072 62.100 0.068 0.000 0.988 203 T CB 2.641 71.550 68.868 0.069 0.000 1.043 203 T HN -0.205 nan 8.240 nan 0.000 0.461 204 P HA 0.083 nan 4.420 nan 0.000 0.261 204 P C 0.414 177.827 177.300 0.188 0.000 1.173 204 P CA 0.003 63.171 63.100 0.114 0.000 0.760 204 P CB 0.351 32.112 31.700 0.103 0.000 0.783 205 N N 0.935 119.712 118.700 0.127 0.000 2.370 205 N HA 0.022 4.762 4.740 -0.000 0.000 0.198 205 N C 0.148 175.614 175.510 -0.072 0.000 1.156 205 N CA 0.450 53.564 53.050 0.107 0.000 0.839 205 N CB 0.056 38.562 38.487 0.033 0.000 0.989 205 N HN 0.542 nan 8.380 nan 0.000 0.468 206 T N -3.214 111.350 114.554 0.016 0.000 2.868 206 T HA 0.818 5.168 4.350 -0.000 0.000 0.306 206 T C -1.142 173.643 174.700 0.141 0.000 1.224 206 T CA -0.914 61.124 62.100 -0.103 0.000 1.012 206 T CB 2.539 71.364 68.868 -0.072 0.000 1.221 206 T HN -0.004 nan 8.240 nan 0.000 0.499 207 A N 1.146 124.069 122.820 0.171 0.000 2.606 207 A HA 0.802 5.122 4.320 -0.000 0.000 0.293 207 A C -1.193 176.453 177.584 0.103 0.000 1.082 207 A CA -0.918 51.219 52.037 0.167 0.000 0.685 207 A CB 1.527 20.681 19.000 0.257 0.000 1.284 207 A HN 0.761 nan 8.150 nan 0.000 0.408 208 E N 0.331 120.529 120.200 -0.004 0.000 2.232 208 E HA 0.620 4.970 4.350 -0.000 0.000 0.265 208 E C -0.726 175.915 176.600 0.068 0.000 1.001 208 E CA -0.498 55.929 56.400 0.045 0.000 0.870 208 E CB 1.866 31.582 29.700 0.026 0.000 1.175 208 E HN 0.712 nan 8.360 nan 0.000 0.407 209 M N 1.784 121.490 119.600 0.177 0.000 2.386 209 M HA 0.385 4.865 4.480 -0.000 0.000 0.293 209 M C -1.891 174.553 176.300 0.240 0.000 1.120 209 M CA -0.548 54.937 55.300 0.309 0.000 0.909 209 M CB 1.330 34.204 32.600 0.457 0.000 1.661 209 M HN 0.362 nan 8.290 nan 0.000 0.452 210 L N 3.734 125.104 121.223 0.246 0.000 2.325 210 L HA 0.650 4.990 4.340 -0.000 0.000 0.278 210 L C -1.165 175.731 176.870 0.043 0.000 1.023 210 L CA -0.816 54.052 54.840 0.046 0.000 0.811 210 L CB 1.938 43.948 42.059 -0.083 0.000 1.249 210 L HN 0.797 nan 8.230 nan 0.000 0.431 211 C N 2.359 121.534 119.300 -0.209 0.000 2.379 211 C HA 0.666 5.126 4.460 -0.000 0.000 0.323 211 C C -0.248 174.467 174.990 -0.458 0.000 1.262 211 C CA -0.972 57.895 59.018 -0.252 0.000 1.581 211 C CB 0.281 27.955 27.740 -0.110 0.000 2.221 211 C HN 0.473 nan 8.230 nan 0.000 0.497 212 F N 1.331 121.068 119.950 -0.355 0.000 2.598 212 F HA 0.848 5.375 4.527 -0.000 0.000 0.327 212 F C 0.135 175.728 175.800 -0.345 0.000 1.057 212 F CA -1.087 56.746 58.000 -0.278 0.000 0.957 212 F CB 1.427 40.276 39.000 -0.251 0.000 1.278 212 F HN 0.368 nan 8.300 nan 0.000 0.484 213 V N 1.134 120.960 119.914 -0.147 0.000 2.969 213 V HA 0.801 4.921 4.120 -0.000 0.000 0.304 213 V C -1.294 174.583 176.094 -0.361 0.000 1.192 213 V CA -0.177 61.863 62.300 -0.434 0.000 0.962 213 V CB 2.147 33.634 31.823 -0.560 0.000 1.045 213 V HN 1.018 nan 8.190 nan 0.000 0.428 214 S N 3.586 119.016 115.700 -0.449 0.000 2.636 214 S HA 0.859 5.328 4.470 -0.000 0.000 0.268 214 S C -0.361 173.958 174.600 -0.470 0.000 1.159 214 S CA -0.253 57.713 58.200 -0.390 0.000 0.815 214 S CB 1.262 64.304 63.200 -0.263 0.000 1.130 214 S HN 1.721 nan 8.310 nan 0.000 0.471 215 G N -0.540 107.961 108.800 -0.499 0.000 2.410 215 G HA2 0.556 4.516 3.960 -0.000 0.000 0.330 215 G HA3 0.556 4.516 3.960 -0.000 0.000 0.330 215 G C -0.068 174.726 174.900 -0.177 0.000 1.142 215 G CA -0.681 44.121 45.100 -0.497 0.000 0.902 215 G HN 0.949 nan 8.290 nan 0.000 0.491 216 C N 0.249 119.523 119.300 -0.043 0.000 2.480 216 C HA 0.267 4.727 4.460 -0.000 0.000 0.344 216 C C 2.392 177.406 174.990 0.040 0.000 1.380 216 C CA -0.446 58.572 59.018 0.001 0.000 2.386 216 C CB 1.364 29.120 27.740 0.026 0.000 2.210 216 C HN 0.944 nan 8.230 nan 0.000 0.640 217 K N 0.983 121.394 120.400 0.017 0.000 2.281 217 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 217 K C 0.652 177.258 176.600 0.010 0.000 1.046 217 K CA 2.301 58.595 56.287 0.011 0.000 0.938 217 K CB -0.334 32.164 32.500 -0.003 0.000 0.737 217 K HN 0.799 nan 8.250 nan 0.000 0.458 218 D N 0.088 120.496 120.400 0.013 0.000 2.349 218 D HA -0.048 4.592 4.640 -0.000 0.000 0.214 218 D C 0.082 176.344 176.300 -0.064 0.000 1.063 218 D CA -0.560 53.412 54.000 -0.047 0.000 0.847 218 D CB -0.378 40.379 40.800 -0.073 0.000 0.933 218 D HN 0.167 nan 8.370 nan 0.000 0.513 219 F N 1.447 121.331 119.950 -0.109 0.000 2.518 219 F HA 0.299 4.826 4.527 -0.000 0.000 0.359 219 F C -0.200 175.530 175.800 -0.116 0.000 1.118 219 F CA -0.496 57.447 58.000 -0.096 0.000 1.287 219 F CB 0.778 39.751 39.000 -0.045 0.000 1.132 219 F HN 0.105 nan 8.300 nan 0.000 0.587 220 C N 7.420 126.152 119.300 -0.946 0.000 3.181 220 C HA 0.637 5.097 4.460 -0.000 0.000 0.362 220 C C -1.453 173.131 174.990 -0.677 0.000 1.125 220 C CA -1.060 57.580 59.018 -0.629 0.000 1.265 220 C CB 0.232 27.762 27.740 -0.349 0.000 1.632 220 C HN 0.864 nan 8.230 nan 0.000 0.525 221 L N 4.169 125.076 121.223 -0.526 0.000 2.333 221 L HA 0.800 5.140 4.340 -0.000 0.000 0.269 221 L C -0.061 176.594 176.870 -0.358 0.000 1.010 221 L CA -0.620 53.941 54.840 -0.465 0.000 0.818 221 L CB 1.847 43.421 42.059 -0.809 0.000 1.306 221 L HN 0.737 nan 8.230 nan 0.000 0.430 222 R N 2.310 122.744 120.500 -0.110 0.000 2.707 222 R HA 0.519 4.859 4.340 -0.000 0.000 0.272 222 R C -1.069 175.286 176.300 0.091 0.000 1.011 222 R CA -0.815 55.270 56.100 -0.026 0.000 0.893 222 R CB 1.898 32.087 30.300 -0.185 0.000 1.233 222 R HN 0.706 nan 8.270 nan 0.000 0.464 223 M N 2.600 122.236 119.600 0.060 0.000 3.865 223 M HA -0.168 4.312 4.480 -0.000 0.000 0.160 223 M C -1.189 175.120 176.300 0.015 0.000 1.498 223 M CA 0.607 55.883 55.300 -0.040 0.000 1.040 223 M CB -0.489 31.919 32.600 -0.321 0.000 1.331 223 M HN 0.779 nan 8.290 nan 0.000 0.362 224 A N 5.202 128.001 122.820 -0.036 0.000 2.531 224 A HA 0.531 4.850 4.320 -0.000 0.000 0.236 224 A C 0.381 177.843 177.584 -0.204 0.000 1.062 224 A CA 0.990 52.820 52.037 -0.345 0.000 0.760 224 A CB 0.318 19.130 19.000 -0.313 0.000 0.995 224 A HN 0.877 nan 8.150 nan 0.000 0.501 225 R N 1.256 121.632 120.500 -0.208 0.000 2.752 225 R HA 0.496 4.836 4.340 -0.000 0.000 0.271 225 R C -1.701 174.581 176.300 -0.031 0.000 1.026 225 R CA -0.984 55.066 56.100 -0.084 0.000 0.901 225 R CB 0.897 31.171 30.300 -0.045 0.000 1.243 225 R HN 0.498 nan 8.270 nan 0.000 0.463 226 D N 0.870 121.262 120.400 -0.012 0.000 2.339 226 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 226 D C -0.460 175.775 176.300 -0.107 0.000 1.115 226 D CA 0.260 54.263 54.000 0.005 0.000 0.917 226 D CB 1.904 42.713 40.800 0.015 0.000 1.192 226 D HN 0.409 nan 8.370 nan 0.000 0.428 227 T N -0.042 114.356 114.554 -0.260 0.000 2.913 227 T HA 0.119 4.469 4.350 -0.000 0.000 0.287 227 T C 0.402 175.013 174.700 -0.148 0.000 1.008 227 T CA -0.693 61.194 62.100 -0.355 0.000 1.067 227 T CB 0.627 69.045 68.868 -0.750 0.000 0.996 227 T HN 0.353 nan 8.240 nan 0.000 0.513 228 D N 3.286 123.624 120.400 -0.103 0.000 2.462 228 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 228 D C 1.244 177.538 176.300 -0.011 0.000 1.173 228 D CA -0.038 53.941 54.000 -0.035 0.000 0.831 228 D CB -0.155 40.640 40.800 -0.008 0.000 1.001 228 D HN 0.440 nan 8.370 nan 0.000 0.499 229 L N -0.271 120.935 121.223 -0.030 0.000 2.628 229 L HA 0.209 4.549 4.340 -0.000 0.000 0.229 229 L C 0.250 177.172 176.870 0.087 0.000 1.137 229 L CA 0.124 54.976 54.840 0.020 0.000 0.909 229 L CB -0.200 41.850 42.059 -0.015 0.000 1.137 229 L HN 0.215 nan 8.230 nan 0.000 0.470 230 H N 1.042 120.088 119.070 -0.041 0.000 3.112 230 H HA 0.363 4.919 4.556 -0.000 0.000 0.347 230 H C -1.533 173.787 175.328 -0.013 0.000 1.188 230 H CA -0.571 55.467 56.048 -0.017 0.000 1.240 230 H CB 2.263 32.021 29.762 -0.007 0.000 1.920 230 H HN 0.087 nan 8.280 nan 0.000 0.535 231 K N 2.604 122.716 120.400 -0.481 0.000 2.430 231 K HA 0.447 4.767 4.320 -0.000 0.000 0.268 231 K C -1.357 175.097 176.600 -0.243 0.000 1.043 231 K CA -1.096 55.061 56.287 -0.217 0.000 0.899 231 K CB 2.535 34.956 32.500 -0.132 0.000 1.472 231 K HN 0.413 nan 8.250 nan 0.000 0.451 232 Q N 0.953 120.703 119.800 -0.084 0.000 2.294 232 Q HA 0.201 4.541 4.340 -0.000 0.000 0.264 232 Q C -0.896 175.085 176.000 -0.031 0.000 0.992 232 Q CA -0.438 55.341 55.803 -0.041 0.000 0.747 232 Q CB 1.794 30.544 28.738 0.020 0.000 1.262 232 Q HN 0.866 nan 8.270 nan 0.000 0.452 233 T N -0.232 114.300 114.554 -0.036 0.000 3.092 233 T HA 0.528 4.878 4.350 -0.000 0.000 0.258 233 T C 0.464 175.155 174.700 -0.014 0.000 1.031 233 T CA 0.267 62.352 62.100 -0.026 0.000 0.925 233 T CB 0.670 69.519 68.868 -0.032 0.000 1.036 233 T HN 0.516 nan 8.240 nan 0.000 0.544 234 G N 1.728 110.523 108.800 -0.008 0.000 2.608 234 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 234 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 234 G C -3.239 171.663 174.900 0.004 0.000 1.425 234 G CA -1.264 43.835 45.100 -0.002 0.000 0.787 234 G HN 0.050 nan 8.290 nan 0.000 0.484 235 P HA 0.356 nan 4.420 nan 0.000 0.271 235 P C -0.524 176.784 177.300 0.012 0.000 1.216 235 P CA -0.094 63.012 63.100 0.010 0.000 0.776 235 P CB 1.396 33.101 31.700 0.008 0.000 0.881 236 I N 2.751 123.331 120.570 0.017 0.000 2.297 236 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 236 I C 1.313 177.439 176.117 0.015 0.000 1.033 236 I CA -0.209 61.103 61.300 0.020 0.000 1.253 236 I CB 0.994 39.011 38.000 0.028 0.000 1.396 236 I HN 0.392 nan 8.210 nan 0.000 0.476 237 T N 1.763 116.324 114.554 0.012 0.000 2.936 237 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 237 T C -0.123 174.582 174.700 0.009 0.000 1.003 237 T CA -0.738 61.368 62.100 0.009 0.000 1.005 237 T CB 1.786 70.658 68.868 0.007 0.000 1.097 237 T HN 0.490 nan 8.240 nan 0.000 0.532 238 Q N 0.000 119.804 119.800 0.007 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 0.006 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