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 3iyq_1_B DATA FIRST_RESID 2 DATA SEQUENCE APVLENRRAR HDYEILETYE AGIALKGTEV KSLRAGKVDF TGSFARFEDG DATA SEQUENCE ELYLENLYIA PYEKGSYANV DPRRKRKLLL HKHELRRLLG KVEQKGLTLV DATA SEQUENCE PLKIYFNERG YAKVLLGLAR GK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.046 0.000 1.274 2 A CA 0.000 52.058 52.037 0.034 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 P HA 0.025 nan 4.420 nan 0.000 0.241 3 P C 0.994 178.345 177.300 0.084 0.000 1.191 3 P CA 1.439 64.577 63.100 0.062 0.000 0.771 3 P CB -0.264 31.465 31.700 0.047 0.000 0.929 4 V N -2.611 117.345 119.914 0.069 0.000 3.413 4 V HA 0.122 4.242 4.120 0.000 0.000 0.344 4 V C 0.590 176.741 176.094 0.095 0.000 1.225 4 V CA -0.256 62.084 62.300 0.067 0.000 1.324 4 V CB -1.927 29.921 31.823 0.041 0.000 1.161 4 V HN -0.123 nan 8.190 nan 0.000 0.432 5 L N 2.275 123.587 121.223 0.149 0.000 2.456 5 L HA 0.539 4.880 4.340 0.000 0.000 0.277 5 L C 0.299 177.363 176.870 0.323 0.000 1.124 5 L CA 0.736 55.722 54.840 0.243 0.000 0.880 5 L CB 0.027 42.247 42.059 0.269 0.000 1.192 5 L HN 0.650 nan 8.230 nan 0.000 0.463 6 E N 3.675 124.036 120.200 0.269 0.000 2.380 6 E HA 0.103 4.453 4.350 0.000 0.000 0.281 6 E C -1.284 175.381 176.600 0.107 0.000 0.999 6 E CA -0.795 55.606 56.400 0.002 0.000 0.800 6 E CB 1.424 31.076 29.700 -0.081 0.000 1.228 6 E HN 0.552 nan 8.360 nan 0.000 0.436 7 N N 2.979 121.700 118.700 0.035 0.000 2.406 7 N HA 0.033 4.773 4.740 0.000 0.000 0.265 7 N C 0.068 175.631 175.510 0.088 0.000 1.203 7 N CA -0.082 53.091 53.050 0.204 0.000 0.945 7 N CB 0.449 39.113 38.487 0.294 0.000 1.165 7 N HN 0.344 nan 8.380 nan 0.000 0.485 8 R N 2.990 123.533 120.500 0.072 0.000 2.334 8 R HA 0.074 4.414 4.340 0.000 0.000 0.220 8 R C 1.351 177.629 176.300 -0.036 0.000 0.917 8 R CA 0.001 56.103 56.100 0.002 0.000 1.073 8 R CB -0.143 30.159 30.300 0.004 0.000 1.056 8 R HN 0.614 nan 8.270 nan 0.000 0.506 9 R N 0.581 121.065 120.500 -0.026 0.000 2.120 9 R HA 0.006 4.346 4.340 0.000 0.000 0.234 9 R C 1.381 177.414 176.300 -0.445 0.000 1.123 9 R CA 1.322 57.354 56.100 -0.112 0.000 0.975 9 R CB -0.210 30.128 30.300 0.063 0.000 0.866 9 R HN 0.036 nan 8.270 nan 0.000 0.446 10 A N 1.063 123.535 122.820 -0.579 0.000 2.150 10 A HA -0.018 4.302 4.320 0.000 0.000 0.220 10 A C 1.113 178.489 177.584 -0.346 0.000 1.356 10 A CA 0.699 52.288 52.037 -0.746 0.000 1.145 10 A CB -0.175 18.653 19.000 -0.287 0.000 0.826 10 A HN 0.112 nan 8.150 nan 0.000 0.524 11 R N -2.144 118.209 120.500 -0.245 0.000 2.395 11 R HA 0.133 4.473 4.340 0.000 0.000 0.280 11 R C 0.056 176.349 176.300 -0.011 0.000 0.742 11 R CA 0.335 56.373 56.100 -0.103 0.000 0.969 11 R CB -0.455 29.810 30.300 -0.058 0.000 1.679 11 R HN 0.550 nan 8.270 nan 0.000 0.480 12 H N -1.313 117.664 119.070 -0.155 0.000 3.334 12 H HA 0.329 4.885 4.556 0.001 0.000 0.256 12 H C -0.086 175.198 175.328 -0.073 0.000 1.162 12 H CA 0.424 56.419 56.048 -0.089 0.000 1.030 12 H CB 0.583 30.304 29.762 -0.068 0.000 2.151 12 H HN 0.160 nan 8.280 nan 0.000 0.742 13 D N -0.799 119.550 120.400 -0.086 0.000 2.630 13 D HA -0.043 4.598 4.640 0.000 0.000 0.137 13 D C -0.645 175.680 176.300 0.042 0.000 1.483 13 D CA 0.344 54.335 54.000 -0.015 0.000 1.490 13 D CB 0.372 41.188 40.800 0.026 0.000 1.894 13 D HN 0.176 nan 8.370 nan 0.000 0.269 14 Y N 0.939 121.259 120.300 0.033 0.000 2.409 14 Y HA 0.755 5.305 4.550 0.000 0.000 0.343 14 Y C -0.099 175.812 175.900 0.019 0.000 0.973 14 Y CA -1.009 57.106 58.100 0.025 0.000 1.064 14 Y CB 1.159 39.641 38.460 0.038 0.000 1.207 14 Y HN -0.299 nan 8.280 nan 0.000 0.452 15 E N 3.045 123.320 120.200 0.124 0.000 2.349 15 E HA 0.370 4.720 4.350 0.000 0.000 0.262 15 E C -0.793 175.899 176.600 0.154 0.000 1.088 15 E CA -0.469 55.977 56.400 0.076 0.000 0.899 15 E CB 1.641 31.362 29.700 0.035 0.000 1.044 15 E HN 0.617 nan 8.360 nan 0.000 0.420 16 I N 3.378 124.002 120.570 0.089 0.000 2.436 16 I HA 0.140 4.311 4.170 0.000 0.000 0.289 16 I C 1.009 177.138 176.117 0.021 0.000 1.010 16 I CA -0.215 61.132 61.300 0.078 0.000 1.098 16 I CB 1.348 39.386 38.000 0.063 0.000 1.266 16 I HN 0.432 nan 8.210 nan 0.000 0.434 17 L N 4.197 125.426 121.223 0.010 0.000 2.515 17 L HA 0.313 4.653 4.340 0.000 0.000 0.223 17 L C 0.334 177.176 176.870 -0.046 0.000 1.079 17 L CA 0.384 55.220 54.840 -0.007 0.000 0.857 17 L CB 0.348 42.415 42.059 0.014 0.000 1.050 17 L HN 0.579 nan 8.230 nan 0.000 0.476 18 E N -0.444 119.695 120.200 -0.101 0.000 2.412 18 E HA 0.445 4.796 4.350 0.000 0.000 0.279 18 E C -1.099 175.240 176.600 -0.435 0.000 0.984 18 E CA -0.552 55.701 56.400 -0.245 0.000 0.788 18 E CB 2.471 32.034 29.700 -0.229 0.000 1.277 18 E HN -0.051 nan 8.360 nan 0.000 0.455 19 T N -1.088 113.078 114.554 -0.647 0.000 2.952 19 T HA 0.675 5.026 4.350 0.000 0.000 0.305 19 T C -1.285 172.977 174.700 -0.730 0.000 1.064 19 T CA -0.751 60.998 62.100 -0.584 0.000 1.008 19 T CB 0.597 69.315 68.868 -0.250 0.000 1.078 19 T HN 0.379 nan 8.240 nan 0.000 0.459 20 Y N -0.406 119.903 120.300 0.015 0.000 2.634 20 Y HA 0.788 5.338 4.550 0.000 0.000 0.340 20 Y C 0.084 176.003 175.900 0.031 0.000 1.058 20 Y CA -1.341 56.771 58.100 0.021 0.000 1.081 20 Y CB 1.463 39.932 38.460 0.015 0.000 1.295 20 Y HN 0.691 nan 8.280 nan 0.000 0.487 21 E N 0.910 121.241 120.200 0.218 0.000 2.238 21 E HA 0.824 5.174 4.350 0.000 0.000 0.267 21 E C -1.560 175.114 176.600 0.123 0.000 0.887 21 E CA -0.638 55.861 56.400 0.165 0.000 0.769 21 E CB 2.131 31.927 29.700 0.160 0.000 1.187 21 E HN 0.836 nan 8.360 nan 0.000 0.416 22 A N 2.063 124.939 122.820 0.093 0.000 2.599 22 A HA 0.767 5.087 4.320 0.000 0.000 0.290 22 A C -0.542 177.034 177.584 -0.013 0.000 1.101 22 A CA -0.173 51.877 52.037 0.021 0.000 0.674 22 A CB 1.401 20.399 19.000 -0.002 0.000 1.277 22 A HN 0.559 nan 8.150 nan 0.000 0.419 23 G N -0.819 107.938 108.800 -0.072 0.000 2.552 23 G HA2 0.776 4.736 3.960 0.000 0.000 0.324 23 G HA3 0.776 4.736 3.960 0.000 0.000 0.324 23 G C -0.580 174.259 174.900 -0.101 0.000 1.217 23 G CA -0.378 44.657 45.100 -0.109 0.000 0.989 23 G HN 1.565 nan 8.290 nan 0.000 0.490 24 I N -2.693 117.818 120.570 -0.097 0.000 2.692 24 I HA 0.662 4.833 4.170 0.000 0.000 0.293 24 I C 0.059 176.137 176.117 -0.065 0.000 1.200 24 I CA -1.421 59.833 61.300 -0.077 0.000 1.036 24 I CB 2.225 40.206 38.000 -0.031 0.000 1.258 24 I HN 0.609 nan 8.210 nan 0.000 0.421 25 A N 6.769 129.555 122.820 -0.057 0.000 2.541 25 A HA 0.455 4.775 4.320 0.000 0.000 0.293 25 A C 0.406 177.994 177.584 0.007 0.000 1.307 25 A CA -0.020 52.000 52.037 -0.029 0.000 0.978 25 A CB -0.402 18.584 19.000 -0.025 0.000 1.111 25 A HN 0.739 nan 8.150 nan 0.000 0.535 26 L N 1.148 122.389 121.223 0.030 0.000 2.788 26 L HA 0.572 4.913 4.340 0.000 0.000 0.151 26 L C 0.586 177.494 176.870 0.064 0.000 1.548 26 L CA -0.393 54.485 54.840 0.063 0.000 2.184 26 L CB 0.045 42.176 42.059 0.120 0.000 2.730 26 L HN 0.594 nan 8.230 nan 0.000 0.588 27 K N -1.999 118.450 120.400 0.082 0.000 2.607 27 K HA 0.311 4.631 4.320 0.000 0.000 0.287 27 K C 0.199 176.853 176.600 0.091 0.000 0.996 27 K CA 0.177 56.511 56.287 0.078 0.000 0.876 27 K CB 1.244 33.778 32.500 0.057 0.000 1.496 27 K HN 0.395 nan 8.250 nan 0.000 0.415 28 G N -0.614 108.235 108.800 0.082 0.000 2.422 28 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 28 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 28 G C 1.120 176.040 174.900 0.032 0.000 1.146 28 G CA 1.805 46.942 45.100 0.063 0.000 0.769 28 G HN 0.722 nan 8.290 nan 0.000 0.547 29 T N -0.595 113.981 114.554 0.038 0.000 2.759 29 T HA -0.101 4.249 4.350 0.000 0.000 0.269 29 T C 1.960 176.665 174.700 0.008 0.000 1.042 29 T CA 1.738 63.840 62.100 0.004 0.000 1.140 29 T CB -0.332 68.546 68.868 0.016 0.000 0.864 29 T HN 0.484 nan 8.240 nan 0.000 0.455 30 E N 0.752 120.974 120.200 0.037 0.000 2.077 30 E HA -0.074 4.276 4.350 0.000 0.000 0.193 30 E C 2.471 179.104 176.600 0.054 0.000 0.989 30 E CA 1.334 57.763 56.400 0.048 0.000 0.800 30 E CB -0.353 29.384 29.700 0.062 0.000 0.746 30 E HN 0.442 nan 8.360 nan 0.000 0.452 31 V N 1.463 121.411 119.914 0.056 0.000 2.295 31 V HA -0.243 3.877 4.120 0.000 0.000 0.246 31 V C 2.240 178.305 176.094 -0.047 0.000 1.049 31 V CA 1.687 63.991 62.300 0.007 0.000 1.024 31 V CB -0.410 31.360 31.823 -0.089 0.000 0.648 31 V HN 0.146 nan 8.190 nan 0.000 0.447 32 K N 0.153 120.521 120.400 -0.055 0.000 2.442 32 K HA -0.097 4.223 4.320 0.000 0.000 0.198 32 K C 2.248 178.824 176.600 -0.040 0.000 1.042 32 K CA 0.951 57.191 56.287 -0.078 0.000 0.958 32 K CB -0.124 32.307 32.500 -0.116 0.000 0.766 32 K HN 0.477 nan 8.250 nan 0.000 0.474 33 S N 1.049 116.754 115.700 0.009 0.000 2.400 33 S HA -0.150 4.320 4.470 0.000 0.000 0.232 33 S C 1.584 176.221 174.600 0.061 0.000 1.025 33 S CA 0.914 59.152 58.200 0.064 0.000 0.993 33 S CB -0.132 63.101 63.200 0.055 0.000 0.808 33 S HN 0.173 nan 8.310 nan 0.000 0.478 34 L N 1.643 122.889 121.223 0.039 0.000 2.046 34 L HA -0.053 4.287 4.340 0.000 0.000 0.208 34 L C 2.494 179.389 176.870 0.042 0.000 1.077 34 L CA 1.572 56.440 54.840 0.048 0.000 0.747 34 L CB -0.686 41.397 42.059 0.040 0.000 0.896 34 L HN 0.258 nan 8.230 nan 0.000 0.432 35 R N -0.363 120.154 120.500 0.028 0.000 2.096 35 R HA -0.225 4.115 4.340 0.000 0.000 0.240 35 R C 2.145 178.479 176.300 0.056 0.000 1.139 35 R CA 1.776 57.895 56.100 0.033 0.000 0.952 35 R CB -0.286 30.026 30.300 0.020 0.000 0.854 35 R HN 0.348 nan 8.270 nan 0.000 0.436 36 A N -0.219 122.657 122.820 0.093 0.000 1.840 36 A HA 0.188 4.508 4.320 0.000 0.000 0.214 36 A C 1.121 178.728 177.584 0.039 0.000 1.198 36 A CA 1.193 53.278 52.037 0.080 0.000 0.608 36 A CB -0.590 18.490 19.000 0.133 0.000 0.839 36 A HN 0.674 nan 8.150 nan 0.000 0.443 37 G N -0.929 107.898 108.800 0.045 0.000 2.698 37 G HA2 -0.002 3.958 3.960 0.000 0.000 0.360 37 G HA3 -0.002 3.958 3.960 0.000 0.000 0.360 37 G C -0.151 174.755 174.900 0.011 0.000 1.005 37 G CA 0.073 45.191 45.100 0.030 0.000 1.293 37 G HN 0.233 nan 8.290 nan 0.000 0.590 38 K N -0.170 120.238 120.400 0.014 0.000 2.413 38 K HA 0.327 4.648 4.320 0.000 0.000 0.204 38 K C 0.593 177.174 176.600 -0.030 0.000 1.041 38 K CA 0.092 56.377 56.287 -0.003 0.000 1.082 38 K CB 1.764 34.280 32.500 0.026 0.000 0.871 38 K HN 0.489 nan 8.250 nan 0.000 0.535 39 V N 1.484 121.365 119.914 -0.055 0.000 2.495 39 V HA 0.351 4.471 4.120 0.000 0.000 0.298 39 V C -0.771 175.198 176.094 -0.208 0.000 1.031 39 V CA -0.961 61.236 62.300 -0.172 0.000 0.871 39 V CB 2.108 33.793 31.823 -0.230 0.000 0.988 39 V HN 0.065 nan 8.190 nan 0.000 0.432 40 D N 1.647 121.879 120.400 -0.280 0.000 2.559 40 D HA 0.581 5.222 4.640 0.000 0.000 0.250 40 D C -0.314 175.738 176.300 -0.415 0.000 1.135 40 D CA -0.477 53.380 54.000 -0.238 0.000 0.955 40 D CB 2.013 42.825 40.800 0.019 0.000 1.442 40 D HN 0.293 nan 8.370 nan 0.000 0.471 41 F N -0.477 119.545 119.950 0.119 0.000 2.682 41 F HA 0.262 4.790 4.527 0.000 0.000 0.308 41 F C 0.978 176.848 175.800 0.116 0.000 1.093 41 F CA -0.369 57.699 58.000 0.112 0.000 1.244 41 F CB 0.544 39.608 39.000 0.107 0.000 1.052 41 F HN 0.109 nan 8.300 nan 0.000 0.573 42 T N 0.680 115.382 114.554 0.248 0.000 2.934 42 T HA 0.313 4.663 4.350 0.000 0.000 0.306 42 T C 1.256 176.066 174.700 0.184 0.000 1.042 42 T CA 1.281 63.505 62.100 0.206 0.000 1.145 42 T CB 0.512 69.481 68.868 0.169 0.000 0.982 42 T HN 0.648 nan 8.240 nan 0.000 0.544 43 G N 2.320 111.228 108.800 0.180 0.000 2.159 43 G HA2 -0.239 3.721 3.960 0.000 0.000 0.256 43 G HA3 -0.239 3.721 3.960 0.000 0.000 0.256 43 G C 0.284 175.187 174.900 0.005 0.000 0.977 43 G CA 0.241 45.449 45.100 0.181 0.000 0.652 43 G HN 0.955 nan 8.290 nan 0.000 0.531 44 S N -0.022 115.660 115.700 -0.030 0.000 2.478 44 S HA 0.880 5.350 4.470 0.000 0.000 0.312 44 S C -0.455 174.064 174.600 -0.136 0.000 1.094 44 S CA -0.267 57.770 58.200 -0.272 0.000 1.081 44 S CB 0.673 63.816 63.200 -0.096 0.000 1.007 44 S HN 1.296 nan 8.310 nan 0.000 0.475 45 F N 1.670 121.648 119.950 0.048 0.000 2.654 45 F HA 0.843 5.371 4.527 0.001 0.000 0.308 45 F C -0.163 175.659 175.800 0.037 0.000 1.108 45 F CA -1.479 56.539 58.000 0.030 0.000 0.957 45 F CB 0.693 39.699 39.000 0.009 0.000 1.309 45 F HN 0.606 nan 8.300 nan 0.000 0.446 46 A N 2.320 125.290 122.820 0.249 0.000 2.425 46 A HA 0.708 5.028 4.320 0.000 0.000 0.242 46 A C -0.103 177.644 177.584 0.271 0.000 1.077 46 A CA -0.215 51.930 52.037 0.180 0.000 0.781 46 A CB 0.539 19.584 19.000 0.076 0.000 1.020 46 A HN 0.968 nan 8.150 nan 0.000 0.494 47 R N -0.060 120.569 120.500 0.215 0.000 2.781 47 R HA 0.682 5.022 4.340 0.000 0.000 0.269 47 R C -2.135 174.322 176.300 0.261 0.000 1.025 47 R CA -0.570 55.679 56.100 0.248 0.000 0.914 47 R CB 1.367 31.848 30.300 0.302 0.000 1.236 47 R HN 0.625 nan 8.270 nan 0.000 0.465 48 F N 0.985 120.994 119.950 0.098 0.000 2.608 48 F HA 0.304 4.831 4.527 0.000 0.000 0.309 48 F C -0.226 175.601 175.800 0.044 0.000 1.103 48 F CA -0.667 57.377 58.000 0.073 0.000 0.954 48 F CB 1.820 40.846 39.000 0.043 0.000 1.267 48 F HN 0.852 nan 8.300 nan 0.000 0.444 49 E N 0.574 120.849 120.200 0.124 0.000 1.153 49 E HA -0.044 4.307 4.350 0.000 0.000 0.209 49 E C -1.188 175.385 176.600 -0.045 0.000 1.048 49 E CA -0.316 56.077 56.400 -0.012 0.000 0.949 49 E CB -0.497 29.213 29.700 0.016 0.000 4.847 49 E HN 0.398 nan 8.360 nan 0.000 0.614 50 D N 1.680 122.088 120.400 0.013 0.000 2.368 50 D HA 0.162 4.803 4.640 0.000 0.000 0.240 50 D C 1.071 177.427 176.300 0.093 0.000 1.169 50 D CA 0.719 54.725 54.000 0.010 0.000 0.906 50 D CB 1.246 42.003 40.800 -0.073 0.000 1.187 50 D HN 0.305 nan 8.370 nan 0.000 0.435 51 G N 1.130 109.982 108.800 0.087 0.000 2.394 51 G HA2 -0.145 3.815 3.960 0.000 0.000 0.214 51 G HA3 -0.145 3.815 3.960 0.000 0.000 0.214 51 G C 0.543 175.590 174.900 0.244 0.000 1.176 51 G CA 0.132 45.275 45.100 0.072 0.000 0.786 51 G HN 0.484 nan 8.290 nan 0.000 0.533 52 E N -0.131 120.250 120.200 0.302 0.000 2.404 52 E HA 0.251 4.601 4.350 0.000 0.000 0.261 52 E C -0.548 176.296 176.600 0.406 0.000 1.074 52 E CA -0.719 55.850 56.400 0.282 0.000 0.917 52 E CB 1.357 31.149 29.700 0.153 0.000 0.965 52 E HN 0.084 nan 8.360 nan 0.000 0.433 53 L N 2.868 124.161 121.223 0.117 0.000 2.490 53 L HA 0.039 4.379 4.340 0.000 0.000 0.274 53 L C -1.119 175.717 176.870 -0.056 0.000 1.201 53 L CA 0.961 55.748 54.840 -0.089 0.000 0.869 53 L CB -0.068 41.770 42.059 -0.367 0.000 1.123 53 L HN 0.401 nan 8.230 nan 0.000 0.484 54 Y N 3.728 124.025 120.300 -0.005 0.000 2.576 54 Y HA 0.626 5.177 4.550 0.000 0.000 0.346 54 Y C -0.807 175.095 175.900 0.003 0.000 1.018 54 Y CA -0.816 57.291 58.100 0.012 0.000 1.050 54 Y CB 1.976 40.464 38.460 0.047 0.000 1.280 54 Y HN 0.452 nan 8.280 nan 0.000 0.474 55 L N 3.239 124.539 121.223 0.128 0.000 2.362 55 L HA 0.602 4.942 4.340 0.000 0.000 0.275 55 L C -1.025 175.873 176.870 0.048 0.000 0.998 55 L CA -0.448 54.430 54.840 0.063 0.000 0.820 55 L CB 1.492 43.559 42.059 0.014 0.000 1.270 55 L HN 0.792 nan 8.230 nan 0.000 0.415 56 E N 2.687 122.847 120.200 -0.066 0.000 2.429 56 E HA 0.514 4.864 4.350 0.000 0.000 0.276 56 E C -0.810 175.607 176.600 -0.304 0.000 0.953 56 E CA -0.839 55.479 56.400 -0.137 0.000 0.787 56 E CB 1.228 30.872 29.700 -0.093 0.000 1.307 56 E HN 0.540 nan 8.360 nan 0.000 0.458 57 N N -0.561 117.965 118.700 -0.291 0.000 2.882 57 N HA -0.150 4.590 4.740 0.000 0.000 0.249 57 N C -0.873 174.404 175.510 -0.389 0.000 1.079 57 N CA 0.459 53.288 53.050 -0.369 0.000 0.800 57 N CB -1.193 37.054 38.487 -0.400 0.000 1.124 57 N HN 0.528 nan 8.380 nan 0.000 0.557 58 L N 1.736 122.779 121.223 -0.300 0.000 2.283 58 L HA 0.254 4.595 4.340 0.000 0.000 0.287 58 L C -0.180 176.525 176.870 -0.276 0.000 1.073 58 L CA -0.430 54.285 54.840 -0.209 0.000 0.822 58 L CB -0.179 41.831 42.059 -0.083 0.000 1.186 58 L HN 0.041 nan 8.230 nan 0.000 0.436 59 Y N 6.371 126.593 120.300 -0.129 0.000 2.734 59 Y HA 0.123 4.673 4.550 0.000 0.000 0.353 59 Y C 1.412 177.209 175.900 -0.171 0.000 1.244 59 Y CA 0.123 58.148 58.100 -0.125 0.000 1.950 59 Y CB -0.522 37.874 38.460 -0.106 0.000 2.028 59 Y HN 0.643 nan 8.280 nan 0.000 0.421 60 I N 1.172 121.714 120.570 -0.046 0.000 2.252 60 I HA -0.196 3.975 4.170 0.000 0.000 0.245 60 I C 1.531 177.654 176.117 0.010 0.000 1.102 60 I CA 0.777 62.048 61.300 -0.047 0.000 1.385 60 I CB -0.456 37.533 38.000 -0.018 0.000 1.064 60 I HN 0.506 nan 8.210 nan 0.000 0.414 61 A N 0.623 123.471 122.820 0.048 0.000 2.360 61 A HA -0.123 4.197 4.320 0.000 0.000 0.289 61 A C -1.933 175.688 177.584 0.062 0.000 1.437 61 A CA -0.593 51.486 52.037 0.069 0.000 0.734 61 A CB -2.354 16.695 19.000 0.082 0.000 1.145 61 A HN 0.258 nan 8.150 nan 0.000 0.374 62 P HA 0.030 nan 4.420 nan 0.000 0.265 62 P C -0.365 177.009 177.300 0.124 0.000 1.132 62 P CA 1.350 64.487 63.100 0.061 0.000 0.752 62 P CB -0.052 31.673 31.700 0.042 0.000 0.728 63 Y N 2.583 122.854 120.300 -0.048 0.000 2.332 63 Y HA 0.168 4.718 4.550 -0.000 0.000 0.325 63 Y C 0.959 176.788 175.900 -0.117 0.000 1.054 63 Y CA -0.605 57.446 58.100 -0.083 0.000 1.119 63 Y CB 1.269 39.688 38.460 -0.069 0.000 1.168 63 Y HN 0.396 nan 8.280 nan 0.000 0.439 64 E N 5.039 124.677 120.200 -0.937 0.000 2.402 64 E HA 0.125 4.475 4.350 0.000 0.000 0.261 64 E C 0.118 175.982 176.600 -1.227 0.000 0.823 64 E CA 0.408 56.248 56.400 -0.933 0.000 1.205 64 E CB 0.417 29.551 29.700 -0.944 0.000 1.431 64 E HN 0.622 nan 8.360 nan 0.000 0.518 65 K N -0.125 119.589 120.400 -1.142 0.000 2.889 65 K HA 0.198 4.518 4.320 0.000 0.000 0.209 65 K C 1.515 177.918 176.600 -0.329 0.000 1.651 65 K CA 0.575 56.495 56.287 -0.613 0.000 1.170 65 K CB 0.490 32.820 32.500 -0.283 0.000 1.981 65 K HN 0.179 nan 8.250 nan 0.000 0.522 66 G N 0.199 108.746 108.800 -0.422 0.000 3.229 66 G HA2 0.085 4.045 3.960 0.000 0.000 0.165 66 G HA3 0.085 4.045 3.960 0.000 0.000 0.165 66 G C 0.510 175.331 174.900 -0.132 0.000 1.753 66 G CA 0.267 45.297 45.100 -0.116 0.000 1.054 66 G HN 0.263 nan 8.290 nan 0.000 0.544 67 S N -0.526 115.181 115.700 0.012 0.000 2.539 67 S HA 0.170 4.641 4.470 0.000 0.000 0.221 67 S C 1.757 176.413 174.600 0.094 0.000 0.987 67 S CA -0.351 57.879 58.200 0.049 0.000 0.929 67 S CB -0.120 63.130 63.200 0.084 0.000 0.832 67 S HN 0.424 nan 8.310 nan 0.000 0.492 68 Y N 2.073 122.368 120.300 -0.007 0.000 2.065 68 Y HA -0.295 4.255 4.550 -0.000 0.000 0.251 68 Y C 1.447 177.345 175.900 -0.005 0.000 1.258 68 Y CA 0.594 58.685 58.100 -0.014 0.000 1.070 68 Y CB -1.189 37.249 38.460 -0.036 0.000 0.880 68 Y HN 0.394 nan 8.280 nan 0.000 0.509 69 A N -0.521 122.400 122.820 0.167 0.000 3.422 69 A HA 0.258 4.578 4.320 0.000 0.000 0.271 69 A C -0.235 177.387 177.584 0.063 0.000 1.104 69 A CA -0.557 51.540 52.037 0.100 0.000 0.899 69 A CB -0.585 18.473 19.000 0.097 0.000 1.309 69 A HN 0.359 nan 8.150 nan 0.000 0.580 70 N N 1.947 120.680 118.700 0.054 0.000 3.027 70 N HA 0.123 4.863 4.740 0.000 0.000 0.309 70 N C 0.688 176.222 175.510 0.040 0.000 1.222 70 N CA 0.300 53.378 53.050 0.045 0.000 1.187 70 N CB 0.555 39.071 38.487 0.049 0.000 1.458 70 N HN 0.664 nan 8.380 nan 0.000 0.535 71 V N -1.304 118.632 119.914 0.037 0.000 2.999 71 V HA 0.052 4.172 4.120 0.000 0.000 0.307 71 V C 0.844 176.951 176.094 0.021 0.000 1.084 71 V CA -0.627 61.689 62.300 0.028 0.000 1.155 71 V CB 0.971 32.810 31.823 0.026 0.000 0.975 71 V HN 0.289 nan 8.190 nan 0.000 0.490 72 D N 5.215 125.621 120.400 0.010 0.000 2.434 72 D HA 0.122 4.763 4.640 0.000 0.000 0.252 72 D C -1.432 174.850 176.300 -0.029 0.000 1.185 72 D CA -1.047 52.950 54.000 -0.006 0.000 0.886 72 D CB 1.829 42.620 40.800 -0.015 0.000 1.148 72 D HN 0.601 nan 8.370 nan 0.000 0.483 73 P HA 0.062 nan 4.420 nan 0.000 0.239 73 P C 1.087 178.298 177.300 -0.148 0.000 1.188 73 P CA 0.216 63.274 63.100 -0.071 0.000 0.794 73 P CB 0.608 32.279 31.700 -0.047 0.000 0.937 74 R N 0.812 121.175 120.500 -0.227 0.000 2.092 74 R HA -0.026 4.314 4.340 0.000 0.000 0.231 74 R C 1.291 177.488 176.300 -0.172 0.000 1.119 74 R CA 0.264 56.182 56.100 -0.302 0.000 0.970 74 R CB -0.701 29.388 30.300 -0.353 0.000 0.864 74 R HN 0.290 nan 8.270 nan 0.000 0.440 75 R N 2.787 123.226 120.500 -0.101 0.000 2.465 75 R HA -0.136 4.204 4.340 0.000 0.000 0.273 75 R C -0.850 175.443 176.300 -0.011 0.000 0.952 75 R CA 0.600 56.671 56.100 -0.048 0.000 1.103 75 R CB 0.083 30.371 30.300 -0.020 0.000 0.861 75 R HN -0.021 nan 8.270 nan 0.000 0.425 76 K N 2.718 123.129 120.400 0.018 0.000 2.511 76 K HA -0.035 4.286 4.320 0.000 0.000 0.280 76 K C -0.125 176.630 176.600 0.258 0.000 1.008 76 K CA 0.788 57.154 56.287 0.131 0.000 1.050 76 K CB 0.363 32.862 32.500 -0.002 0.000 0.889 76 K HN 0.508 nan 8.250 nan 0.000 0.484 77 R N 2.287 122.958 120.500 0.286 0.000 2.621 77 R HA 0.123 4.463 4.340 0.000 0.000 0.284 77 R C -0.917 175.244 176.300 -0.231 0.000 0.998 77 R CA -0.969 55.192 56.100 0.101 0.000 0.895 77 R CB 1.843 32.150 30.300 0.012 0.000 1.195 77 R HN 0.561 nan 8.270 nan 0.000 0.450 78 K N 2.781 122.779 120.400 -0.670 0.000 2.414 78 K HA 0.159 4.480 4.320 0.000 0.000 0.272 78 K C -0.679 175.642 176.600 -0.464 0.000 0.993 78 K CA -0.043 55.628 56.287 -1.026 0.000 0.964 78 K CB 0.672 32.667 32.500 -0.842 0.000 0.925 78 K HN 0.384 nan 8.250 nan 0.000 0.487 79 L N 3.655 124.647 121.223 -0.385 0.000 2.295 79 L HA 0.258 4.598 4.340 0.000 0.000 0.281 79 L C -0.813 175.934 176.870 -0.205 0.000 1.018 79 L CA -1.141 53.566 54.840 -0.222 0.000 0.841 79 L CB 0.932 42.893 42.059 -0.163 0.000 1.218 79 L HN 0.530 nan 8.230 nan 0.000 0.424 80 L N 5.010 126.130 121.223 -0.172 0.000 2.349 80 L HA 0.415 4.755 4.340 0.000 0.000 0.275 80 L C -0.139 176.667 176.870 -0.108 0.000 1.115 80 L CA 0.390 55.144 54.840 -0.144 0.000 0.820 80 L CB 0.979 42.957 42.059 -0.134 0.000 1.135 80 L HN 0.479 nan 8.230 nan 0.000 0.445 81 L N 3.598 124.755 121.223 -0.111 0.000 2.572 81 L HA 0.140 4.481 4.340 0.000 0.000 0.249 81 L C -0.472 176.327 176.870 -0.118 0.000 1.114 81 L CA -0.484 54.301 54.840 -0.093 0.000 0.933 81 L CB 0.016 41.991 42.059 -0.140 0.000 1.131 81 L HN 0.627 nan 8.230 nan 0.000 0.507 82 H N 3.823 122.836 119.070 -0.094 0.000 3.192 82 H HA -0.126 4.430 4.556 0.000 0.000 0.304 82 H C 0.830 176.061 175.328 -0.161 0.000 0.961 82 H CA 1.692 57.672 56.048 -0.114 0.000 1.342 82 H CB 1.164 30.893 29.762 -0.056 0.000 1.242 82 H HN 0.643 nan 8.280 nan 0.000 0.583 83 K N 5.828 125.750 120.400 -0.797 0.000 2.211 83 K HA -0.191 4.130 4.320 0.000 0.000 0.204 83 K C 1.230 177.735 176.600 -0.159 0.000 1.047 83 K CA 1.444 57.490 56.287 -0.402 0.000 0.935 83 K CB -0.325 31.948 32.500 -0.378 0.000 0.728 83 K HN 0.657 nan 8.250 nan 0.000 0.452 84 H N 1.210 120.428 119.070 0.247 0.000 2.387 84 H HA -0.043 4.513 4.556 0.000 0.000 0.299 84 H C 1.811 177.195 175.328 0.094 0.000 1.090 84 H CA 1.711 57.872 56.048 0.190 0.000 1.332 84 H CB 0.011 29.892 29.762 0.198 0.000 1.386 84 H HN 0.514 nan 8.280 nan 0.000 0.516 85 E N 0.178 120.476 120.200 0.164 0.000 2.021 85 E HA -0.044 4.306 4.350 0.000 0.000 0.189 85 E C 2.367 178.898 176.600 -0.115 0.000 0.980 85 E CA 0.333 56.739 56.400 0.010 0.000 0.803 85 E CB -0.079 29.600 29.700 -0.035 0.000 0.766 85 E HN 0.142 nan 8.360 nan 0.000 0.449 86 L N 1.035 122.170 121.223 -0.146 0.000 2.046 86 L HA -0.134 4.206 4.340 0.000 0.000 0.208 86 L C 1.923 178.719 176.870 -0.124 0.000 1.077 86 L CA 1.416 56.140 54.840 -0.192 0.000 0.747 86 L CB 0.093 42.025 42.059 -0.211 0.000 0.896 86 L HN -0.060 nan 8.230 nan 0.000 0.432 87 R N -0.789 119.669 120.500 -0.071 0.000 2.335 87 R HA 0.046 4.387 4.340 0.000 0.000 0.223 87 R C 0.777 177.076 176.300 -0.002 0.000 0.940 87 R CA 0.008 56.093 56.100 -0.024 0.000 1.086 87 R CB 0.087 30.379 30.300 -0.013 0.000 1.073 87 R HN 0.188 nan 8.270 nan 0.000 0.504 88 R N -0.020 120.471 120.500 -0.014 0.000 2.543 88 R HA 0.122 4.462 4.340 0.000 0.000 0.323 88 R C 0.479 176.764 176.300 -0.025 0.000 1.002 88 R CA 0.190 56.292 56.100 0.003 0.000 1.106 88 R CB 0.623 30.945 30.300 0.037 0.000 1.280 88 R HN 0.107 nan 8.270 nan 0.000 0.549 89 L N -3.856 117.318 121.223 -0.082 0.000 3.689 89 L HA 0.303 4.643 4.340 0.000 0.000 0.344 89 L C 0.882 177.687 176.870 -0.108 0.000 1.221 89 L CA 0.003 54.778 54.840 -0.110 0.000 1.171 89 L CB -0.435 41.458 42.059 -0.277 0.000 1.540 89 L HN -0.078 nan 8.230 nan 0.000 0.631 90 L N -0.211 120.956 121.223 -0.094 0.000 2.079 90 L HA 0.227 4.567 4.340 0.000 0.000 0.210 90 L C 2.253 179.119 176.870 -0.007 0.000 1.081 90 L CA 2.230 57.013 54.840 -0.094 0.000 0.752 90 L CB -1.918 40.131 42.059 -0.017 0.000 0.896 90 L HN 0.173 nan 8.230 nan 0.000 0.433 91 G N -0.082 108.735 108.800 0.029 0.000 2.448 91 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 91 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 91 G C 1.572 176.486 174.900 0.024 0.000 1.127 91 G CA 0.888 46.013 45.100 0.042 0.000 0.766 91 G HN 0.544 nan 8.290 nan 0.000 0.552 92 K N 0.054 120.460 120.400 0.009 0.000 2.097 92 K HA -0.014 4.306 4.320 0.000 0.000 0.206 92 K C 2.501 179.106 176.600 0.008 0.000 1.049 92 K CA 1.050 57.347 56.287 0.016 0.000 0.933 92 K CB -0.242 32.281 32.500 0.038 0.000 0.717 92 K HN 0.235 nan 8.250 nan 0.000 0.442 93 V N 1.968 121.872 119.914 -0.017 0.000 2.295 93 V HA -0.240 3.880 4.120 0.000 0.000 0.246 93 V C 2.012 178.123 176.094 0.028 0.000 1.049 93 V CA 1.813 64.105 62.300 -0.013 0.000 1.024 93 V CB -0.508 31.253 31.823 -0.104 0.000 0.648 93 V HN 0.323 nan 8.190 nan 0.000 0.447 94 E N 0.096 120.330 120.200 0.057 0.000 2.028 94 E HA -0.237 4.113 4.350 0.000 0.000 0.191 94 E C 2.089 178.699 176.600 0.016 0.000 0.988 94 E CA 1.373 57.819 56.400 0.077 0.000 0.799 94 E CB -0.141 29.621 29.700 0.104 0.000 0.755 94 E HN 0.635 nan 8.360 nan 0.000 0.447 95 Q N -0.394 119.409 119.800 0.004 0.000 2.319 95 Q HA 0.064 4.404 4.340 0.000 0.000 0.202 95 Q C -0.064 175.914 176.000 -0.036 0.000 0.896 95 Q CA -0.105 55.691 55.803 -0.012 0.000 0.942 95 Q CB 0.732 29.472 28.738 0.003 0.000 1.083 95 Q HN 0.037 nan 8.270 nan 0.000 0.510 96 K N -2.487 117.879 120.400 -0.055 0.000 3.596 96 K HA -0.222 4.098 4.320 0.000 0.000 0.295 96 K C 1.077 177.636 176.600 -0.069 0.000 1.230 96 K CA 1.309 57.537 56.287 -0.098 0.000 1.029 96 K CB -2.095 30.304 32.500 -0.168 0.000 1.303 96 K HN 0.479 nan 8.250 nan 0.000 0.442 97 G N -0.025 108.753 108.800 -0.036 0.000 2.650 97 G HA2 0.097 4.057 3.960 0.000 0.000 0.214 97 G HA3 0.097 4.057 3.960 0.000 0.000 0.214 97 G C 0.609 175.507 174.900 -0.003 0.000 1.136 97 G CA 0.322 45.411 45.100 -0.018 0.000 0.789 97 G HN 0.112 nan 8.290 nan 0.000 0.536 98 L N 2.542 123.766 121.223 0.001 0.000 2.913 98 L HA 0.212 4.552 4.340 0.000 0.000 0.283 98 L C 0.406 177.291 176.870 0.025 0.000 1.336 98 L CA -0.260 54.594 54.840 0.024 0.000 0.815 98 L CB -0.337 41.749 42.059 0.044 0.000 1.188 98 L HN 0.088 nan 8.230 nan 0.000 0.551 99 T N -0.888 113.664 114.554 -0.004 0.000 2.831 99 T HA 0.232 4.583 4.350 0.000 0.000 0.291 99 T C 0.469 175.202 174.700 0.056 0.000 0.981 99 T CA -0.472 61.634 62.100 0.011 0.000 1.174 99 T CB 0.735 69.599 68.868 -0.008 0.000 0.929 99 T HN 0.025 nan 8.240 nan 0.000 0.532 100 L N 4.594 125.872 121.223 0.091 0.000 2.565 100 L HA 0.284 4.625 4.340 0.000 0.000 0.275 100 L C 0.489 177.431 176.870 0.120 0.000 1.137 100 L CA 0.255 55.172 54.840 0.128 0.000 0.915 100 L CB -0.213 41.918 42.059 0.120 0.000 1.232 100 L HN 0.737 nan 8.230 nan 0.000 0.473 101 V N 3.003 122.974 119.914 0.095 0.000 2.680 101 V HA 0.704 4.824 4.120 0.000 0.000 0.309 101 V C -2.437 173.706 176.094 0.082 0.000 1.052 101 V CA -2.524 59.830 62.300 0.090 0.000 0.908 101 V CB 1.668 33.506 31.823 0.025 0.000 1.001 101 V HN 0.515 nan 8.190 nan 0.000 0.431 102 P HA 0.137 nan 4.420 nan 0.000 0.261 102 P C 0.562 177.837 177.300 -0.040 0.000 1.203 102 P CA 0.281 63.426 63.100 0.075 0.000 0.767 102 P CB 0.925 32.759 31.700 0.223 0.000 0.785 103 L N 2.350 123.483 121.223 -0.149 0.000 2.168 103 L HA 0.150 4.491 4.340 0.000 0.000 0.203 103 L C 1.406 177.841 176.870 -0.725 0.000 1.078 103 L CA 1.189 55.876 54.840 -0.254 0.000 0.780 103 L CB -0.282 41.709 42.059 -0.114 0.000 0.939 103 L HN 0.387 nan 8.230 nan 0.000 0.451 104 K N 0.499 120.525 120.400 -0.622 0.000 2.551 104 K HA 0.483 4.803 4.320 0.000 0.000 0.269 104 K C -1.453 175.072 176.600 -0.125 0.000 0.949 104 K CA -0.682 55.244 56.287 -0.601 0.000 0.849 104 K CB 2.310 34.666 32.500 -0.240 0.000 1.411 104 K HN 0.074 nan 8.250 nan 0.000 0.432 105 I N 0.769 121.452 120.570 0.188 0.000 2.562 105 I HA 0.686 4.856 4.170 0.000 0.000 0.301 105 I C -1.035 175.331 176.117 0.415 0.000 1.003 105 I CA -0.809 60.702 61.300 0.351 0.000 1.127 105 I CB 1.298 39.529 38.000 0.384 0.000 1.304 105 I HN 0.768 nan 8.210 nan 0.000 0.446 106 Y N 2.343 122.760 120.300 0.194 0.000 2.670 106 Y HA 0.668 5.218 4.550 0.000 0.000 0.334 106 Y C -2.127 173.975 175.900 0.336 0.000 1.185 106 Y CA -1.453 56.785 58.100 0.229 0.000 1.053 106 Y CB 1.391 39.927 38.460 0.127 0.000 1.298 106 Y HN 0.470 nan 8.280 nan 0.000 0.459 107 F N 3.115 123.021 119.950 -0.073 0.000 2.443 107 F HA 0.339 4.867 4.527 0.001 0.000 0.335 107 F C 0.464 176.159 175.800 -0.175 0.000 1.104 107 F CA -0.810 57.079 58.000 -0.185 0.000 1.013 107 F CB 1.397 40.358 39.000 -0.064 0.000 1.136 107 F HN 0.791 nan 8.300 nan 0.000 0.470 108 N N 1.704 120.263 118.700 -0.235 0.000 2.577 108 N HA 0.012 4.752 4.740 0.000 0.000 0.296 108 N C 0.718 176.246 175.510 0.030 0.000 1.357 108 N CA -0.048 52.971 53.050 -0.053 0.000 0.896 108 N CB -0.347 38.074 38.487 -0.110 0.000 1.102 108 N HN 0.670 nan 8.380 nan 0.000 0.506 109 E N -1.397 118.823 120.200 0.033 0.000 2.347 109 E HA -0.011 4.339 4.350 0.000 0.000 0.196 109 E C 0.370 176.931 176.600 -0.066 0.000 1.008 109 E CA 0.796 57.203 56.400 0.013 0.000 0.852 109 E CB -0.102 29.623 29.700 0.041 0.000 0.783 109 E HN 0.444 nan 8.360 nan 0.000 0.505 110 R N -0.593 119.791 120.500 -0.194 0.000 2.617 110 R HA 0.216 4.556 4.340 0.000 0.000 0.432 110 R C 0.183 175.974 176.300 -0.848 0.000 1.018 110 R CA 0.186 56.042 56.100 -0.407 0.000 1.077 110 R CB 1.302 31.414 30.300 -0.314 0.000 1.394 110 R HN 0.272 nan 8.270 nan 0.000 0.608 111 G N 0.392 108.917 108.800 -0.460 0.000 2.184 111 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 111 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 111 G C -0.093 174.516 174.900 -0.486 0.000 0.975 111 G CA 0.273 45.187 45.100 -0.310 0.000 0.642 111 G HN 0.392 nan 8.290 nan 0.000 0.536 112 Y N 0.723 120.793 120.300 -0.384 0.000 2.308 112 Y HA 0.585 5.135 4.550 0.000 0.000 0.329 112 Y C 0.928 176.173 175.900 -1.092 0.000 1.111 112 Y CA -0.672 57.068 58.100 -0.600 0.000 1.179 112 Y CB 1.387 39.638 38.460 -0.348 0.000 1.201 112 Y HN 0.357 nan 8.280 nan 0.000 0.483 113 A N 4.756 126.922 122.820 -1.089 0.000 2.484 113 A HA 0.297 4.617 4.320 0.000 0.000 0.268 113 A C -0.237 177.089 177.584 -0.430 0.000 1.114 113 A CA -0.422 51.085 52.037 -0.883 0.000 0.780 113 A CB -0.204 18.564 19.000 -0.387 0.000 1.061 113 A HN 0.544 nan 8.150 nan 0.000 0.505 114 K N 1.325 121.443 120.400 -0.470 0.000 2.328 114 K HA 0.631 4.952 4.320 0.000 0.000 0.246 114 K C -1.194 175.361 176.600 -0.075 0.000 0.955 114 K CA -0.708 55.364 56.287 -0.359 0.000 0.817 114 K CB 2.175 34.282 32.500 -0.654 0.000 1.208 114 K HN 0.477 nan 8.250 nan 0.000 0.432 115 V N 3.353 123.326 119.914 0.100 0.000 2.540 115 V HA 0.465 4.585 4.120 0.000 0.000 0.302 115 V C -1.010 175.210 176.094 0.210 0.000 1.035 115 V CA -0.969 61.439 62.300 0.180 0.000 0.873 115 V CB 1.377 33.268 31.823 0.113 0.000 0.992 115 V HN 0.575 nan 8.190 nan 0.000 0.428 116 L N 7.352 128.673 121.223 0.164 0.000 2.265 116 L HA 0.487 4.827 4.340 0.000 0.000 0.288 116 L C -0.573 176.326 176.870 0.047 0.000 1.058 116 L CA -0.267 54.618 54.840 0.075 0.000 0.809 116 L CB 1.111 43.147 42.059 -0.038 0.000 1.179 116 L HN 0.460 nan 8.230 nan 0.000 0.429 117 L N 3.786 125.058 121.223 0.081 0.000 2.276 117 L HA 0.579 4.919 4.340 0.000 0.000 0.286 117 L C 0.530 177.447 176.870 0.078 0.000 1.024 117 L CA -0.312 54.595 54.840 0.113 0.000 0.826 117 L CB 1.441 43.618 42.059 0.196 0.000 1.211 117 L HN 0.637 nan 8.230 nan 0.000 0.422 118 G N 3.332 112.161 108.800 0.048 0.000 2.454 118 G HA2 0.617 4.577 3.960 0.000 0.000 0.329 118 G HA3 0.617 4.577 3.960 0.000 0.000 0.329 118 G C -0.528 174.405 174.900 0.055 0.000 1.177 118 G CA -0.767 44.338 45.100 0.008 0.000 0.951 118 G HN 0.418 nan 8.290 nan 0.000 0.485 119 L N 1.873 123.121 121.223 0.041 0.000 2.401 119 L HA 0.419 4.760 4.340 0.000 0.000 0.283 119 L C 0.956 177.862 176.870 0.060 0.000 1.151 119 L CA -0.351 54.530 54.840 0.068 0.000 0.942 119 L CB 0.041 42.142 42.059 0.070 0.000 1.283 119 L HN 0.607 nan 8.230 nan 0.000 0.442 120 A N 5.678 128.495 122.820 -0.004 0.000 2.580 120 A HA 0.991 5.311 4.320 0.000 0.000 0.275 120 A C -0.200 177.333 177.584 -0.086 0.000 1.321 120 A CA -0.540 51.436 52.037 -0.102 0.000 0.924 120 A CB 1.167 19.825 19.000 -0.570 0.000 1.512 120 A HN 0.741 nan 8.150 nan 0.000 0.492 121 R N -2.791 117.628 120.500 -0.134 0.000 2.709 121 R HA 0.501 4.841 4.340 0.000 0.000 0.270 121 R C 0.235 176.491 176.300 -0.073 0.000 1.038 121 R CA -0.239 55.816 56.100 -0.074 0.000 0.872 121 R CB 0.406 30.699 30.300 -0.011 0.000 1.259 121 R HN 2.324 nan 8.270 nan 0.000 0.473 122 G N 0.869 109.644 108.800 -0.042 0.000 2.225 122 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 122 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 122 G C -0.056 174.856 174.900 0.021 0.000 1.024 122 G CA 1.070 46.175 45.100 0.008 0.000 0.784 122 G HN 0.646 nan 8.290 nan 0.000 0.507 123 K N 0.000 120.379 120.400 -0.035 0.000 2.780 123 K HA 0.000 4.320 4.320 0.000 0.000 0.191 123 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 123 K CB 0.000 32.246 32.500 -0.424 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543