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 1vbd_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVMNTPGS NQYLTADNFQ SPCALPEFDV TPPIDIPGEV KNMMELAEID DATA SEQUENCE TMIPFDLSAT KKNTMEMYRV RLSDKPHTDD PILCLSLSPA SDPRLSHTML DATA SEQUENCE GEILNYYTHW AGSLKFTFLF CGSMMATGKL LVSYAPPGAD PPKKRKEAML DATA SEQUENCE GTHVIWDIGL QSSCTMVVPW ISNTTYRQTI DDSFTEGGYI SVFYQTRIVV DATA SEQUENCE PLSTPREMDI LGFVSACNDF SVRLLRDTTH IEQKA 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 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 L N 2.975 124.194 121.223 -0.007 0.000 2.584 2 L HA 0.421 4.761 4.340 0.000 0.000 0.272 2 L C -1.667 175.199 176.870 -0.007 0.000 1.195 2 L CA -1.003 53.833 54.840 -0.007 0.000 0.920 2 L CB 0.001 42.055 42.059 -0.007 0.000 1.173 2 L HN 0.289 nan 8.230 nan 0.000 0.489 3 P HA 0.116 nan 4.420 nan 0.000 0.259 3 P C -1.042 176.254 177.300 -0.006 0.000 1.211 3 P CA 0.016 63.112 63.100 -0.006 0.000 0.810 3 P CB 0.275 31.973 31.700 -0.004 0.000 0.815 4 V N 0.937 120.846 119.914 -0.008 0.000 2.919 4 V HA 0.737 4.857 4.120 0.000 0.000 0.316 4 V C -0.492 175.597 176.094 -0.008 0.000 1.077 4 V CA -1.115 61.179 62.300 -0.009 0.000 0.977 4 V CB 2.544 34.359 31.823 -0.013 0.000 1.039 4 V HN 0.411 nan 8.190 nan 0.000 0.441 5 M N 3.221 122.816 119.600 -0.008 0.000 2.165 5 M HA 0.479 4.959 4.480 0.000 0.000 0.283 5 M C -1.098 175.198 176.300 -0.007 0.000 0.978 5 M CA -0.407 54.889 55.300 -0.007 0.000 0.948 5 M CB 1.562 34.160 32.600 -0.004 0.000 1.599 5 M HN 0.892 nan 8.290 nan 0.000 0.450 6 N N 3.538 122.233 118.700 -0.008 0.000 2.468 6 N HA 0.099 4.839 4.740 0.000 0.000 0.265 6 N C -0.159 175.349 175.510 -0.004 0.000 1.199 6 N CA 0.451 53.496 53.050 -0.009 0.000 0.928 6 N CB 0.996 39.477 38.487 -0.009 0.000 1.059 6 N HN 0.665 nan 8.380 nan 0.000 0.467 7 T N -0.799 113.754 114.554 -0.002 0.000 2.902 7 T HA 0.394 4.744 4.350 0.000 0.000 0.280 7 T C -2.468 172.237 174.700 0.007 0.000 0.992 7 T CA -1.794 60.309 62.100 0.004 0.000 1.015 7 T CB 1.034 69.907 68.868 0.007 0.000 1.044 7 T HN 0.210 nan 8.240 nan 0.000 0.520 8 P HA 0.224 nan 4.420 nan 0.000 0.266 8 P C 1.184 178.497 177.300 0.022 0.000 1.180 8 P CA 1.205 64.313 63.100 0.014 0.000 0.765 8 P CB -0.170 31.538 31.700 0.013 0.000 0.806 9 G N 1.031 109.847 108.800 0.026 0.000 2.258 9 G HA2 -0.256 3.704 3.960 0.000 0.000 0.233 9 G HA3 -0.256 3.704 3.960 0.000 0.000 0.233 9 G C 0.426 175.350 174.900 0.039 0.000 1.006 9 G CA 0.145 45.270 45.100 0.041 0.000 0.620 9 G HN 0.673 nan 8.290 nan 0.000 0.511 10 S N 1.555 117.267 115.700 0.019 0.000 2.575 10 S HA 0.314 4.784 4.470 0.000 0.000 0.295 10 S C 1.296 175.903 174.600 0.013 0.000 1.267 10 S CA 0.793 58.996 58.200 0.005 0.000 1.074 10 S CB 0.249 63.447 63.200 -0.005 0.000 0.829 10 S HN 0.661 nan 8.310 nan 0.000 0.497 11 N N -0.049 118.655 118.700 0.007 0.000 2.936 11 N HA -0.189 4.551 4.740 0.000 0.000 0.236 11 N C 0.249 175.793 175.510 0.056 0.000 0.930 11 N CA 1.355 54.416 53.050 0.018 0.000 0.966 11 N CB -0.865 37.629 38.487 0.011 0.000 1.090 11 N HN 0.939 nan 8.380 nan 0.000 0.592 12 Q N 0.041 119.887 119.800 0.076 0.000 2.382 12 Q HA 0.231 4.571 4.340 0.000 0.000 0.229 12 Q C -0.651 175.472 176.000 0.205 0.000 1.006 12 Q CA -0.203 55.667 55.803 0.112 0.000 0.916 12 Q CB 0.677 29.465 28.738 0.083 0.000 1.235 12 Q HN 0.253 nan 8.270 nan 0.000 0.512 13 Y N 2.581 122.908 120.300 0.044 0.000 2.464 13 Y HA 0.348 4.898 4.550 0.000 0.000 0.326 13 Y C -1.779 174.147 175.900 0.044 0.000 0.969 13 Y CA -1.989 56.143 58.100 0.054 0.000 1.270 13 Y CB 0.817 39.299 38.460 0.037 0.000 1.103 13 Y HN 0.685 nan 8.280 nan 0.000 0.491 14 L N 6.228 127.443 121.223 -0.013 0.000 2.283 14 L HA 0.285 4.625 4.340 0.000 0.000 0.287 14 L C 1.401 178.082 176.870 -0.315 0.000 1.073 14 L CA 0.610 55.335 54.840 -0.191 0.000 0.822 14 L CB 0.959 42.990 42.059 -0.046 0.000 1.186 14 L HN 0.802 nan 8.230 nan 0.000 0.436 15 T N 3.010 117.238 114.554 -0.544 0.000 2.822 15 T HA -0.144 4.206 4.350 0.000 0.000 0.270 15 T C 1.263 175.903 174.700 -0.100 0.000 1.064 15 T CA 1.643 63.546 62.100 -0.328 0.000 1.131 15 T CB -0.012 68.689 68.868 -0.278 0.000 0.858 15 T HN 0.760 nan 8.240 nan 0.000 0.483 16 A N 1.601 124.352 122.820 -0.114 0.000 2.370 16 A HA 0.278 4.598 4.320 0.000 0.000 0.238 16 A C 0.476 177.995 177.584 -0.108 0.000 1.289 16 A CA 0.002 51.986 52.037 -0.089 0.000 0.885 16 A CB -0.384 18.562 19.000 -0.090 0.000 0.961 16 A HN 0.774 nan 8.150 nan 0.000 0.499 17 D N -0.732 119.603 120.400 -0.108 0.000 2.377 17 D HA 0.148 4.788 4.640 0.000 0.000 0.245 17 D C -0.343 175.774 176.300 -0.306 0.000 1.196 17 D CA -0.536 53.311 54.000 -0.255 0.000 0.962 17 D CB 0.401 41.064 40.800 -0.228 0.000 1.127 17 D HN -0.012 nan 8.370 nan 0.000 0.471 18 N N 0.086 118.440 118.700 -0.576 0.000 2.750 18 N HA 0.230 4.970 4.740 0.000 0.000 0.253 18 N C -2.063 173.218 175.510 -0.383 0.000 1.408 18 N CA -0.502 52.328 53.050 -0.366 0.000 0.780 18 N CB -0.319 38.025 38.487 -0.237 0.000 1.191 18 N HN 0.219 nan 8.380 nan 0.000 0.511 19 F N -0.181 119.782 119.950 0.022 0.000 2.598 19 F HA 0.512 5.039 4.527 0.000 0.000 0.327 19 F C 0.974 176.778 175.800 0.006 0.000 1.057 19 F CA -0.739 57.269 58.000 0.014 0.000 0.957 19 F CB 1.141 40.150 39.000 0.016 0.000 1.278 19 F HN 0.064 nan 8.300 nan 0.000 0.484 20 Q N 0.604 120.541 119.800 0.228 0.000 2.417 20 Q HA 0.581 4.921 4.340 0.000 0.000 0.241 20 Q C -0.701 175.348 176.000 0.082 0.000 1.008 20 Q CA -0.347 55.523 55.803 0.111 0.000 0.901 20 Q CB 1.280 30.062 28.738 0.073 0.000 1.259 20 Q HN 0.731 nan 8.270 nan 0.000 0.489 21 S N -0.192 115.534 115.700 0.044 0.000 2.550 21 S HA 0.596 5.066 4.470 0.000 0.000 0.270 21 S C -2.737 171.865 174.600 0.003 0.000 1.145 21 S CA -1.467 56.743 58.200 0.017 0.000 0.852 21 S CB 0.663 63.870 63.200 0.013 0.000 1.119 21 S HN 0.440 nan 8.310 nan 0.000 0.465 22 P HA 0.252 nan 4.420 nan 0.000 0.265 22 P C -0.519 176.774 177.300 -0.011 0.000 1.193 22 P CA -0.331 62.764 63.100 -0.008 0.000 0.765 22 P CB -0.041 31.652 31.700 -0.013 0.000 0.823 23 C N 2.832 122.128 119.300 -0.007 0.000 2.482 23 C HA 0.452 4.912 4.460 0.000 0.000 0.378 23 C C 1.820 176.801 174.990 -0.015 0.000 1.284 23 C CA 0.158 59.169 59.018 -0.013 0.000 1.826 23 C CB -1.043 26.695 27.740 -0.003 0.000 2.473 23 C HN 0.769 nan 8.230 nan 0.000 0.562 24 A N 5.294 128.097 122.820 -0.028 0.000 2.066 24 A HA 0.146 4.466 4.320 0.000 0.000 0.218 24 A C 0.897 178.470 177.584 -0.018 0.000 1.157 24 A CA 1.012 53.033 52.037 -0.026 0.000 0.670 24 A CB -0.149 18.828 19.000 -0.038 0.000 0.804 24 A HN 0.842 nan 8.150 nan 0.000 0.453 25 L N 1.532 122.740 121.223 -0.025 0.000 2.502 25 L HA 0.288 4.628 4.340 0.000 0.000 0.247 25 L C -2.579 174.330 176.870 0.065 0.000 1.180 25 L CA -1.895 52.951 54.840 0.011 0.000 0.956 25 L CB 1.126 43.143 42.059 -0.070 0.000 1.282 25 L HN 0.050 nan 8.230 nan 0.000 0.470 26 P HA 0.038 nan 4.420 nan 0.000 0.269 26 P C 0.320 177.678 177.300 0.096 0.000 1.215 26 P CA 0.152 63.291 63.100 0.064 0.000 0.780 26 P CB 0.556 32.280 31.700 0.040 0.000 0.898 27 E N -1.165 119.087 120.200 0.086 0.000 2.971 27 E HA -0.272 4.078 4.350 0.000 0.000 0.271 27 E C -0.016 176.641 176.600 0.096 0.000 1.053 27 E CA 0.619 57.063 56.400 0.075 0.000 0.817 27 E CB -2.012 27.712 29.700 0.040 0.000 1.410 27 E HN 0.525 nan 8.360 nan 0.000 0.445 28 F N 1.962 121.911 119.950 -0.002 0.000 2.608 28 F HA 0.010 4.537 4.527 0.000 0.000 0.380 28 F C 0.915 176.714 175.800 -0.002 0.000 1.083 28 F CA 0.229 58.228 58.000 -0.002 0.000 1.266 28 F CB 0.451 39.450 39.000 -0.002 0.000 1.076 28 F HN -0.221 nan 8.300 nan 0.000 0.574 29 D N 5.992 126.029 120.400 -0.606 0.000 2.416 29 D HA 0.145 4.785 4.640 0.000 0.000 0.240 29 D C -0.594 175.484 176.300 -0.370 0.000 1.250 29 D CA -0.083 53.682 54.000 -0.392 0.000 0.967 29 D CB 0.316 40.912 40.800 -0.341 0.000 1.059 29 D HN 0.282 nan 8.370 nan 0.000 0.512 30 V N 3.752 123.668 119.914 0.003 0.000 2.599 30 V HA 0.013 4.133 4.120 0.000 0.000 0.300 30 V C 1.120 177.252 176.094 0.063 0.000 1.034 30 V CA 0.051 62.450 62.300 0.165 0.000 1.115 30 V CB 1.153 33.088 31.823 0.187 0.000 0.934 30 V HN 0.524 nan 8.190 nan 0.000 0.485 31 T N 7.934 122.542 114.554 0.090 0.000 2.853 31 T HA 0.209 4.559 4.350 0.000 0.000 0.298 31 T C -1.837 172.887 174.700 0.040 0.000 0.978 31 T CA -0.506 61.620 62.100 0.044 0.000 1.152 31 T CB 0.602 69.500 68.868 0.050 0.000 0.914 31 T HN 0.610 nan 8.240 nan 0.000 0.539 32 P HA 0.258 nan 4.420 nan 0.000 0.270 32 P C -2.389 174.922 177.300 0.017 0.000 1.223 32 P CA -1.267 61.844 63.100 0.018 0.000 0.785 32 P CB -0.527 31.178 31.700 0.009 0.000 0.923 33 P HA 0.254 nan 4.420 nan 0.000 0.272 33 P C -0.229 177.075 177.300 0.007 0.000 1.223 33 P CA -0.073 63.034 63.100 0.011 0.000 0.784 33 P CB 0.345 32.050 31.700 0.009 0.000 0.923 34 I N -2.510 118.063 120.570 0.005 0.000 2.910 34 I HA 0.486 4.656 4.170 0.000 0.000 0.310 34 I C -0.232 175.885 176.117 0.001 0.000 1.043 34 I CA -1.115 60.187 61.300 0.003 0.000 1.053 34 I CB 1.830 39.832 38.000 0.002 0.000 1.242 34 I HN -0.003 nan 8.210 nan 0.000 0.452 35 D N 4.248 124.648 120.400 -0.000 0.000 2.498 35 D HA 0.297 4.937 4.640 0.000 0.000 0.229 35 D C 0.014 176.313 176.300 -0.003 0.000 1.188 35 D CA -0.095 53.904 54.000 -0.002 0.000 1.028 35 D CB -0.270 40.528 40.800 -0.003 0.000 1.087 35 D HN 0.415 nan 8.370 nan 0.000 0.510 36 I N 4.027 124.595 120.570 -0.003 0.000 2.533 36 I HA 0.099 4.270 4.170 0.000 0.000 0.284 36 I C -1.374 174.740 176.117 -0.006 0.000 1.109 36 I CA -1.611 59.687 61.300 -0.004 0.000 1.412 36 I CB 0.325 38.323 38.000 -0.003 0.000 1.396 36 I HN 0.198 nan 8.210 nan 0.000 0.543 37 P HA 0.094 nan 4.420 nan 0.000 0.267 37 P C 0.565 177.859 177.300 -0.010 0.000 1.200 37 P CA 0.147 63.242 63.100 -0.008 0.000 0.772 37 P CB 0.552 32.246 31.700 -0.009 0.000 0.855 38 G N 0.367 109.160 108.800 -0.012 0.000 2.171 38 G HA2 -0.236 3.724 3.960 0.000 0.000 0.238 38 G HA3 -0.236 3.724 3.960 0.000 0.000 0.238 38 G C 0.016 174.908 174.900 -0.014 0.000 1.039 38 G CA -0.137 44.955 45.100 -0.014 0.000 0.759 38 G HN 0.733 nan 8.290 nan 0.000 0.501 39 E N -0.112 120.080 120.200 -0.013 0.000 2.360 39 E HA 0.407 4.757 4.350 0.000 0.000 0.269 39 E C 0.273 176.865 176.600 -0.014 0.000 1.022 39 E CA -0.372 56.021 56.400 -0.012 0.000 0.887 39 E CB 0.751 30.445 29.700 -0.010 0.000 0.990 39 E HN 0.162 nan 8.360 nan 0.000 0.426 40 V N 5.873 125.778 119.914 -0.015 0.000 2.435 40 V HA 0.169 4.289 4.120 0.000 0.000 0.290 40 V C 0.789 176.875 176.094 -0.014 0.000 1.030 40 V CA -0.614 61.677 62.300 -0.016 0.000 0.881 40 V CB 1.561 33.373 31.823 -0.018 0.000 0.983 40 V HN 0.704 nan 8.190 nan 0.000 0.445 41 K N 2.172 122.564 120.400 -0.014 0.000 2.348 41 K HA 0.243 4.563 4.320 0.000 0.000 0.194 41 K C 0.386 176.981 176.600 -0.010 0.000 1.052 41 K CA 0.279 56.559 56.287 -0.011 0.000 1.004 41 K CB 0.365 32.859 32.500 -0.011 0.000 0.873 41 K HN 0.608 nan 8.250 nan 0.000 0.523 42 N N 0.478 119.171 118.700 -0.011 0.000 2.324 42 N HA 0.115 4.855 4.740 0.000 0.000 0.285 42 N C 0.643 176.148 175.510 -0.010 0.000 1.076 42 N CA -0.114 52.931 53.050 -0.009 0.000 0.864 42 N CB 1.316 39.796 38.487 -0.012 0.000 1.632 42 N HN -0.310 nan 8.380 nan 0.000 0.478 43 M N 1.884 121.485 119.600 0.001 0.000 2.195 43 M HA -0.100 4.380 4.480 0.000 0.000 0.260 43 M C 1.759 178.052 176.300 -0.010 0.000 1.066 43 M CA 1.322 56.626 55.300 0.006 0.000 1.089 43 M CB -0.669 31.961 32.600 0.050 0.000 1.377 43 M HN 0.601 nan 8.290 nan 0.000 0.411 44 M N -0.228 119.361 119.600 -0.018 0.000 2.267 44 M HA -0.166 4.314 4.480 0.000 0.000 0.263 44 M C 1.831 178.107 176.300 -0.039 0.000 1.063 44 M CA 1.286 56.575 55.300 -0.019 0.000 1.090 44 M CB -1.208 31.395 32.600 0.005 0.000 1.392 44 M HN 0.368 nan 8.290 nan 0.000 0.422 45 E N 0.311 120.490 120.200 -0.034 0.000 2.097 45 E HA -0.194 4.156 4.350 0.000 0.000 0.196 45 E C 2.085 178.652 176.600 -0.055 0.000 1.000 45 E CA 1.116 57.491 56.400 -0.042 0.000 0.804 45 E CB -0.178 29.503 29.700 -0.033 0.000 0.740 45 E HN 0.498 nan 8.360 nan 0.000 0.454 46 L N 0.091 121.285 121.223 -0.049 0.000 2.109 46 L HA -0.074 4.266 4.340 0.000 0.000 0.207 46 L C 2.577 179.396 176.870 -0.084 0.000 1.086 46 L CA 0.799 55.606 54.840 -0.054 0.000 0.760 46 L CB -0.543 41.495 42.059 -0.035 0.000 0.910 46 L HN 0.124 nan 8.230 nan 0.000 0.437 47 A N 0.012 122.770 122.820 -0.103 0.000 2.070 47 A HA -0.174 4.146 4.320 0.000 0.000 0.220 47 A C 2.031 179.477 177.584 -0.229 0.000 1.159 47 A CA 1.264 53.191 52.037 -0.183 0.000 0.656 47 A CB -0.367 18.500 19.000 -0.221 0.000 0.800 47 A HN 0.462 nan 8.150 nan 0.000 0.453 48 E N -0.632 119.467 120.200 -0.168 0.000 2.502 48 E HA 0.091 4.441 4.350 0.000 0.000 0.194 48 E C -0.387 176.128 176.600 -0.142 0.000 1.062 48 E CA -0.106 56.197 56.400 -0.161 0.000 0.867 48 E CB -0.022 29.611 29.700 -0.112 0.000 0.888 48 E HN 0.640 nan 8.360 nan 0.000 0.510 49 I N 2.161 122.655 120.570 -0.126 0.000 2.371 49 I HA 0.033 4.203 4.170 0.000 0.000 0.290 49 I C 0.222 176.272 176.117 -0.113 0.000 1.028 49 I CA -0.605 60.630 61.300 -0.108 0.000 1.345 49 I CB 0.721 38.672 38.000 -0.081 0.000 1.407 49 I HN -0.231 nan 8.210 nan 0.000 0.501 50 D N 4.675 125.006 120.400 -0.116 0.000 2.472 50 D HA 0.061 4.701 4.640 0.000 0.000 0.248 50 D C -0.074 176.259 176.300 0.055 0.000 1.174 50 D CA 0.810 54.765 54.000 -0.074 0.000 0.883 50 D CB 0.740 41.436 40.800 -0.174 0.000 1.149 50 D HN 0.425 nan 8.370 nan 0.000 0.488 51 T N 2.603 117.211 114.554 0.089 0.000 2.887 51 T HA 0.372 4.722 4.350 0.000 0.000 0.288 51 T C -0.025 174.687 174.700 0.020 0.000 1.021 51 T CA -0.678 61.476 62.100 0.090 0.000 1.000 51 T CB 1.314 70.167 68.868 -0.024 0.000 1.034 51 T HN 0.254 nan 8.240 nan 0.000 0.467 52 M N 4.364 123.864 119.600 -0.167 0.000 2.162 52 M HA 0.431 4.911 4.480 0.000 0.000 0.356 52 M C -0.594 175.549 176.300 -0.261 0.000 1.303 52 M CA -0.323 54.643 55.300 -0.557 0.000 1.116 52 M CB 0.174 32.332 32.600 -0.736 0.000 1.632 52 M HN 0.528 nan 8.290 nan 0.000 0.469 53 I N 8.338 128.704 120.570 -0.339 0.000 2.471 53 I HA 0.166 4.336 4.170 0.000 0.000 0.286 53 I C -1.777 174.221 176.117 -0.197 0.000 1.079 53 I CA -1.820 59.255 61.300 -0.375 0.000 1.398 53 I CB 0.418 37.865 38.000 -0.922 0.000 1.403 53 I HN 0.502 nan 8.210 nan 0.000 0.530 54 P HA 0.069 nan 4.420 nan 0.000 0.235 54 P C 0.483 177.680 177.300 -0.172 0.000 1.765 54 P CA 0.041 62.949 63.100 -0.321 0.000 1.034 54 P CB -0.257 31.206 31.700 -0.396 0.000 1.984 55 F N 0.192 120.129 119.950 -0.022 0.000 2.126 55 F HA -0.154 4.373 4.527 0.000 0.000 0.299 55 F C 1.518 177.305 175.800 -0.021 0.000 1.096 55 F CA 1.566 59.571 58.000 0.008 0.000 1.255 55 F CB -0.464 38.569 39.000 0.055 0.000 0.997 55 F HN 0.127 nan 8.300 nan 0.000 0.479 56 D N 0.745 121.237 120.400 0.154 0.000 2.564 56 D HA 0.136 4.776 4.640 0.000 0.000 0.226 56 D C 0.133 176.428 176.300 -0.009 0.000 1.149 56 D CA 0.072 54.110 54.000 0.063 0.000 0.994 56 D CB -0.167 40.662 40.800 0.048 0.000 1.029 56 D HN 0.154 nan 8.370 nan 0.000 0.517 57 L N 2.263 123.480 121.223 -0.009 0.000 2.939 57 L HA 0.057 4.397 4.340 0.000 0.000 0.239 57 L C 1.166 178.020 176.870 -0.026 0.000 1.325 57 L CA -0.271 54.544 54.840 -0.042 0.000 1.170 57 L CB -0.569 41.465 42.059 -0.041 0.000 1.538 57 L HN 0.199 nan 8.230 nan 0.000 0.452 58 S N -0.295 115.393 115.700 -0.019 0.000 2.579 58 S HA 0.218 4.688 4.470 0.000 0.000 0.275 58 S C 1.599 176.186 174.600 -0.021 0.000 1.345 58 S CA 0.039 58.231 58.200 -0.014 0.000 1.031 58 S CB 1.711 64.906 63.200 -0.008 0.000 0.892 58 S HN 0.364 nan 8.310 nan 0.000 0.529 59 A N 2.409 125.219 122.820 -0.017 0.000 1.958 59 A HA -0.120 4.200 4.320 0.000 0.000 0.221 59 A C 2.335 179.907 177.584 -0.021 0.000 1.178 59 A CA 2.467 54.492 52.037 -0.019 0.000 0.642 59 A CB -1.785 17.208 19.000 -0.013 0.000 0.816 59 A HN 1.293 nan 8.150 nan 0.000 0.453 60 T N -4.515 110.029 114.554 -0.018 0.000 3.037 60 T HA 0.155 4.505 4.350 0.000 0.000 0.251 60 T C 1.591 176.278 174.700 -0.023 0.000 1.079 60 T CA 0.653 62.742 62.100 -0.018 0.000 1.067 60 T CB 0.149 69.010 68.868 -0.012 0.000 0.948 60 T HN 0.311 nan 8.240 nan 0.000 0.496 61 K N 1.918 122.302 120.400 -0.027 0.000 2.211 61 K HA 0.150 4.470 4.320 0.000 0.000 0.201 61 K C 1.025 177.587 176.600 -0.063 0.000 1.052 61 K CA 0.360 56.625 56.287 -0.036 0.000 0.973 61 K CB -0.037 32.446 32.500 -0.030 0.000 0.766 61 K HN 0.674 nan 8.250 nan 0.000 0.466 62 K N 2.124 122.483 120.400 -0.069 0.000 2.440 62 K HA 0.006 4.326 4.320 0.000 0.000 0.270 62 K C 0.030 176.570 176.600 -0.100 0.000 0.980 62 K CA -0.006 56.222 56.287 -0.100 0.000 0.953 62 K CB 0.094 32.543 32.500 -0.086 0.000 0.925 62 K HN -0.027 nan 8.250 nan 0.000 0.497 63 N N -0.193 118.428 118.700 -0.131 0.000 2.708 63 N HA -0.188 4.552 4.740 0.000 0.000 0.249 63 N C -0.784 174.684 175.510 -0.071 0.000 1.097 63 N CA 1.780 54.767 53.050 -0.106 0.000 0.710 63 N CB -1.573 36.864 38.487 -0.085 0.000 1.032 63 N HN 0.986 nan 8.380 nan 0.000 0.551 64 T N -4.931 109.576 114.554 -0.079 0.000 2.865 64 T HA 0.494 4.844 4.350 0.000 0.000 0.294 64 T C 1.293 175.985 174.700 -0.014 0.000 1.119 64 T CA -0.870 61.210 62.100 -0.033 0.000 1.007 64 T CB 1.477 70.331 68.868 -0.023 0.000 1.225 64 T HN -0.192 nan 8.240 nan 0.000 0.515 65 M N 0.688 120.320 119.600 0.053 0.000 2.435 65 M HA -0.051 4.429 4.480 0.000 0.000 0.262 65 M C 1.799 178.179 176.300 0.134 0.000 1.065 65 M CA 1.321 56.706 55.300 0.142 0.000 1.076 65 M CB -1.156 31.509 32.600 0.108 0.000 1.403 65 M HN 0.731 nan 8.290 nan 0.000 0.454 66 E N 0.059 120.284 120.200 0.041 0.000 2.152 66 E HA -0.155 4.195 4.350 0.000 0.000 0.192 66 E C 1.901 178.493 176.600 -0.013 0.000 0.983 66 E CA 1.156 57.572 56.400 0.026 0.000 0.818 66 E CB -0.387 29.316 29.700 0.005 0.000 0.758 66 E HN 0.695 nan 8.360 nan 0.000 0.467 67 M N -1.060 118.462 119.600 -0.130 0.000 2.346 67 M HA -0.154 4.326 4.480 0.000 0.000 0.263 67 M C 1.256 177.433 176.300 -0.205 0.000 1.064 67 M CA 1.550 56.719 55.300 -0.218 0.000 1.083 67 M CB -0.627 31.745 32.600 -0.381 0.000 1.399 67 M HN -0.050 nan 8.290 nan 0.000 0.435 68 Y N 1.234 121.544 120.300 0.016 0.000 2.544 68 Y HA 0.238 4.788 4.550 0.000 0.000 0.286 68 Y C 0.500 176.441 175.900 0.068 0.000 1.141 68 Y CA 0.211 58.319 58.100 0.014 0.000 1.299 68 Y CB -0.016 38.421 38.460 -0.039 0.000 1.030 68 Y HN 0.241 nan 8.280 nan 0.000 0.543 69 R N 0.407 121.022 120.500 0.191 0.000 2.215 69 R HA 0.426 4.766 4.340 0.000 0.000 0.336 69 R C -1.088 175.281 176.300 0.116 0.000 0.996 69 R CA -0.451 55.735 56.100 0.143 0.000 0.847 69 R CB 1.323 31.680 30.300 0.095 0.000 1.127 69 R HN -0.177 nan 8.270 nan 0.000 0.465 70 V N 4.424 124.407 119.914 0.115 0.000 2.353 70 V HA 0.177 4.297 4.120 0.000 0.000 0.264 70 V C 0.496 176.605 176.094 0.025 0.000 1.049 70 V CA -0.549 61.774 62.300 0.038 0.000 0.896 70 V CB 0.690 32.481 31.823 -0.053 0.000 1.025 70 V HN 0.591 nan 8.190 nan 0.000 0.475 71 R N 5.640 126.152 120.500 0.020 0.000 2.347 71 R HA 0.492 4.832 4.340 0.000 0.000 0.304 71 R C -0.797 175.528 176.300 0.042 0.000 1.072 71 R CA 0.105 56.221 56.100 0.026 0.000 0.980 71 R CB 0.280 30.594 30.300 0.025 0.000 0.986 71 R HN 0.700 nan 8.270 nan 0.000 0.448 72 L N 2.762 124.028 121.223 0.071 0.000 2.304 72 L HA 0.659 4.999 4.340 0.000 0.000 0.268 72 L C -0.204 176.757 176.870 0.150 0.000 1.010 72 L CA -1.083 53.852 54.840 0.157 0.000 0.813 72 L CB 2.071 44.249 42.059 0.198 0.000 1.315 72 L HN 0.909 nan 8.230 nan 0.000 0.445 73 S N -2.196 113.616 115.700 0.187 0.000 2.596 73 S HA 0.208 4.678 4.470 0.000 0.000 0.270 73 S C -0.350 174.267 174.600 0.030 0.000 1.155 73 S CA -0.695 57.554 58.200 0.083 0.000 0.827 73 S CB 1.688 64.907 63.200 0.032 0.000 1.130 73 S HN 0.743 nan 8.310 nan 0.000 0.467 74 D N 0.679 121.084 120.400 0.008 0.000 2.358 74 D HA -0.034 4.606 4.640 0.000 0.000 0.241 74 D C 0.482 176.734 176.300 -0.080 0.000 1.094 74 D CA -0.130 53.856 54.000 -0.024 0.000 0.907 74 D CB -0.588 40.212 40.800 -0.000 0.000 0.893 74 D HN 0.751 nan 8.370 nan 0.000 0.528 75 K N 0.413 120.740 120.400 -0.122 0.000 2.336 75 K HA 0.200 4.520 4.320 0.000 0.000 0.262 75 K C -2.275 174.220 176.600 -0.174 0.000 0.992 75 K CA -1.248 54.956 56.287 -0.138 0.000 0.927 75 K CB -0.418 31.995 32.500 -0.145 0.000 0.956 75 K HN -0.143 nan 8.250 nan 0.000 0.495 76 P HA -0.081 nan 4.420 nan 0.000 0.267 76 P C -0.751 176.477 177.300 -0.120 0.000 1.200 76 P CA 0.122 63.169 63.100 -0.088 0.000 0.772 76 P CB 0.238 31.907 31.700 -0.052 0.000 0.855 77 H N 0.838 119.821 119.070 -0.144 0.000 3.140 77 H HA 0.156 4.712 4.556 0.000 0.000 0.316 77 H C -0.044 175.237 175.328 -0.078 0.000 0.986 77 H CA 1.237 57.208 56.048 -0.128 0.000 1.397 77 H CB 0.070 29.796 29.762 -0.061 0.000 1.377 77 H HN 0.306 nan 8.280 nan 0.000 0.585 78 T N 2.934 117.036 114.554 -0.752 0.000 2.906 78 T HA 0.192 4.543 4.350 0.000 0.000 0.295 78 T C 0.024 174.416 174.700 -0.513 0.000 1.061 78 T CA -0.878 60.918 62.100 -0.506 0.000 1.000 78 T CB 1.126 69.873 68.868 -0.202 0.000 1.103 78 T HN 0.672 nan 8.240 nan 0.000 0.486 79 D N 1.742 122.024 120.400 -0.197 0.000 2.342 79 D HA 0.207 4.847 4.640 0.000 0.000 0.221 79 D C -0.278 176.146 176.300 0.207 0.000 1.101 79 D CA 0.009 54.014 54.000 0.009 0.000 0.837 79 D CB 0.280 41.076 40.800 -0.007 0.000 0.938 79 D HN 0.493 nan 8.370 nan 0.000 0.508 80 D N 1.628 122.120 120.400 0.154 0.000 2.302 80 D HA 0.153 4.793 4.640 0.000 0.000 0.248 80 D C -2.179 174.177 176.300 0.093 0.000 1.094 80 D CA -1.425 52.672 54.000 0.162 0.000 0.897 80 D CB 1.106 41.938 40.800 0.052 0.000 1.200 80 D HN -0.018 nan 8.370 nan 0.000 0.429 81 P HA 0.118 nan 4.420 nan 0.000 0.268 81 P C 0.960 178.027 177.300 -0.389 0.000 1.204 81 P CA -0.062 62.650 63.100 -0.647 0.000 0.768 81 P CB 0.919 32.276 31.700 -0.572 0.000 0.842 82 I N 2.173 122.451 120.570 -0.486 0.000 2.233 82 I HA -0.137 4.033 4.170 0.000 0.000 0.243 82 I C 0.933 176.870 176.117 -0.300 0.000 1.093 82 I CA 1.530 62.621 61.300 -0.347 0.000 1.380 82 I CB -0.241 37.475 38.000 -0.474 0.000 1.067 82 I HN 0.317 nan 8.210 nan 0.000 0.413 83 L N -2.499 118.504 121.223 -0.367 0.000 2.466 83 L HA 0.601 4.941 4.340 0.000 0.000 0.258 83 L C -1.330 175.411 176.870 -0.215 0.000 0.973 83 L CA -0.803 53.882 54.840 -0.258 0.000 0.826 83 L CB 1.657 43.523 42.059 -0.321 0.000 1.372 83 L HN -0.243 nan 8.230 nan 0.000 0.409 84 C N 3.127 122.373 119.300 -0.089 0.000 2.396 84 C HA 0.818 5.278 4.460 0.000 0.000 0.321 84 C C -0.489 174.550 174.990 0.082 0.000 1.233 84 C CA -0.586 58.421 59.018 -0.017 0.000 1.440 84 C CB 1.086 28.818 27.740 -0.015 0.000 2.110 84 C HN 0.871 nan 8.230 nan 0.000 0.473 85 L N 2.681 123.984 121.223 0.133 0.000 2.436 85 L HA 0.475 4.815 4.340 0.000 0.000 0.268 85 L C -0.344 176.644 176.870 0.196 0.000 0.974 85 L CA 0.211 55.155 54.840 0.174 0.000 0.826 85 L CB 2.168 44.350 42.059 0.204 0.000 1.291 85 L HN 0.713 nan 8.230 nan 0.000 0.406 86 S N 3.945 119.760 115.700 0.191 0.000 2.528 86 S HA 0.230 4.700 4.470 0.000 0.000 0.277 86 S C 0.043 174.721 174.600 0.131 0.000 1.297 86 S CA -0.421 57.881 58.200 0.170 0.000 1.052 86 S CB 0.983 64.277 63.200 0.156 0.000 0.917 86 S HN 0.454 nan 8.310 nan 0.000 0.492 87 L N 4.840 126.131 121.223 0.114 0.000 2.400 87 L HA 0.200 4.540 4.340 0.000 0.000 0.262 87 L C -0.164 176.814 176.870 0.181 0.000 1.309 87 L CA 0.616 55.557 54.840 0.169 0.000 1.186 87 L CB -0.927 41.270 42.059 0.230 0.000 1.375 87 L HN 0.494 nan 8.230 nan 0.000 0.433 88 S N 4.589 120.369 115.700 0.134 0.000 2.060 88 S HA 0.320 4.790 4.470 0.000 0.000 0.156 88 S C -1.734 172.878 174.600 0.021 0.000 1.690 88 S CA -0.667 57.611 58.200 0.130 0.000 1.238 88 S CB 0.671 63.949 63.200 0.129 0.000 1.150 88 S HN 0.384 nan 8.310 nan 0.000 0.437 89 P HA -0.101 nan 4.420 nan 0.000 0.217 89 P C 1.135 178.332 177.300 -0.173 0.000 1.148 89 P CA 1.006 63.965 63.100 -0.236 0.000 0.828 89 P CB 0.201 31.584 31.700 -0.528 0.000 0.783 90 A N -0.578 122.157 122.820 -0.141 0.000 2.095 90 A HA 0.058 4.378 4.320 0.000 0.000 0.212 90 A C 2.088 179.676 177.584 0.007 0.000 1.162 90 A CA 1.295 53.293 52.037 -0.066 0.000 0.753 90 A CB -0.627 18.355 19.000 -0.030 0.000 0.840 90 A HN 0.329 nan 8.150 nan 0.000 0.468 91 S N -1.222 114.504 115.700 0.044 0.000 2.520 91 S HA 0.083 4.553 4.470 0.000 0.000 0.219 91 S C 0.367 175.009 174.600 0.071 0.000 1.028 91 S CA 0.021 58.264 58.200 0.073 0.000 0.921 91 S CB -0.257 63.000 63.200 0.094 0.000 0.844 91 S HN 0.441 nan 8.310 nan 0.000 0.495 92 D N 3.602 124.041 120.400 0.065 0.000 2.383 92 D HA 0.152 4.792 4.640 0.000 0.000 0.252 92 D C -1.555 174.781 176.300 0.060 0.000 1.166 92 D CA -1.517 52.525 54.000 0.070 0.000 0.879 92 D CB 1.620 42.467 40.800 0.079 0.000 1.164 92 D HN 0.021 nan 8.370 nan 0.000 0.462 93 P HA -0.143 nan 4.420 nan 0.000 0.217 93 P C 1.074 178.404 177.300 0.049 0.000 1.148 93 P CA 1.215 64.351 63.100 0.060 0.000 0.828 93 P CB 0.238 31.961 31.700 0.038 0.000 0.783 94 R N -0.963 119.553 120.500 0.026 0.000 2.115 94 R HA 0.078 4.418 4.340 0.000 0.000 0.226 94 R C 2.380 178.650 176.300 -0.051 0.000 1.100 94 R CA 0.909 56.994 56.100 -0.026 0.000 0.980 94 R CB -0.586 29.705 30.300 -0.014 0.000 0.875 94 R HN 0.244 nan 8.270 nan 0.000 0.445 95 L N -0.075 121.141 121.223 -0.012 0.000 2.357 95 L HA 0.034 4.374 4.340 0.000 0.000 0.211 95 L C 2.356 179.209 176.870 -0.029 0.000 1.075 95 L CA 0.540 55.359 54.840 -0.035 0.000 0.830 95 L CB -0.295 41.755 42.059 -0.015 0.000 0.996 95 L HN 0.220 nan 8.230 nan 0.000 0.467 96 S N -0.997 114.704 115.700 0.002 0.000 2.420 96 S HA -0.245 4.225 4.470 0.000 0.000 0.237 96 S C 1.628 176.176 174.600 -0.087 0.000 1.023 96 S CA 1.214 59.405 58.200 -0.015 0.000 0.991 96 S CB -0.527 62.683 63.200 0.016 0.000 0.792 96 S HN 0.488 nan 8.310 nan 0.000 0.488 97 H N 1.616 120.719 119.070 0.056 0.000 2.652 97 H HA 0.231 4.787 4.556 0.000 0.000 0.274 97 H C 0.754 176.102 175.328 0.033 0.000 1.021 97 H CA 0.715 56.801 56.048 0.063 0.000 1.187 97 H CB 0.133 29.895 29.762 0.000 0.000 1.505 97 H HN 0.663 nan 8.280 nan 0.000 0.530 98 T N -1.904 112.686 114.554 0.060 0.000 2.860 98 T HA -0.009 4.341 4.350 0.000 0.000 0.299 98 T C 1.645 176.338 174.700 -0.013 0.000 1.045 98 T CA -0.469 61.632 62.100 0.002 0.000 1.071 98 T CB 1.365 70.186 68.868 -0.079 0.000 0.985 98 T HN -0.028 nan 8.240 nan 0.000 0.537 99 M N 1.396 120.981 119.600 -0.024 0.000 2.106 99 M HA -0.034 4.446 4.480 0.000 0.000 0.259 99 M C 1.783 178.048 176.300 -0.058 0.000 1.068 99 M CA 1.469 56.754 55.300 -0.025 0.000 1.100 99 M CB -1.381 31.197 32.600 -0.036 0.000 1.351 99 M HN 0.786 nan 8.290 nan 0.000 0.404 100 L N -0.282 120.868 121.223 -0.122 0.000 1.989 100 L HA -0.019 4.321 4.340 0.000 0.000 0.211 100 L C 2.245 179.034 176.870 -0.134 0.000 1.071 100 L CA 2.410 57.142 54.840 -0.180 0.000 0.749 100 L CB -1.474 40.405 42.059 -0.300 0.000 0.890 100 L HN 0.392 nan 8.230 nan 0.000 0.431 101 G N -1.249 107.474 108.800 -0.128 0.000 2.440 101 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 101 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 101 G C 1.448 176.284 174.900 -0.107 0.000 1.154 101 G CA 0.743 45.776 45.100 -0.113 0.000 0.767 101 G HN 0.436 nan 8.290 nan 0.000 0.552 102 E N 0.443 120.604 120.200 -0.064 0.000 2.051 102 E HA -0.078 4.272 4.350 0.000 0.000 0.192 102 E C 2.624 179.254 176.600 0.050 0.000 0.991 102 E CA 0.609 56.980 56.400 -0.048 0.000 0.799 102 E CB -0.259 29.472 29.700 0.052 0.000 0.748 102 E HN 0.531 nan 8.360 nan 0.000 0.449 103 I N 0.550 121.182 120.570 0.103 0.000 2.226 103 I HA -0.269 3.901 4.170 0.000 0.000 0.245 103 I C 2.249 178.530 176.117 0.273 0.000 1.100 103 I CA 0.545 61.978 61.300 0.221 0.000 1.374 103 I CB -0.174 37.902 38.000 0.126 0.000 1.057 103 I HN 0.054 nan 8.210 nan 0.000 0.413 104 L N 0.554 121.857 121.223 0.134 0.000 2.127 104 L HA -0.217 4.123 4.340 0.000 0.000 0.211 104 L C 1.924 178.850 176.870 0.094 0.000 1.089 104 L CA 1.725 56.656 54.840 0.151 0.000 0.757 104 L CB -0.944 41.132 42.059 0.028 0.000 0.899 104 L HN 0.303 nan 8.230 nan 0.000 0.434 105 N N -1.717 116.927 118.700 -0.094 0.000 2.521 105 N HA -0.107 4.633 4.740 0.000 0.000 0.188 105 N C 0.556 175.851 175.510 -0.360 0.000 1.146 105 N CA 0.456 53.332 53.050 -0.291 0.000 0.893 105 N CB 0.151 38.230 38.487 -0.680 0.000 0.975 105 N HN 0.396 nan 8.380 nan 0.000 0.451 106 Y N -0.834 119.419 120.300 -0.078 0.000 2.485 106 Y HA 0.209 4.759 4.550 0.000 0.000 0.260 106 Y C -0.372 175.257 175.900 -0.452 0.000 1.173 106 Y CA -0.046 57.921 58.100 -0.223 0.000 1.252 106 Y CB 0.191 38.516 38.460 -0.225 0.000 1.123 106 Y HN -0.066 nan 8.280 nan 0.000 0.524 107 Y N -2.030 118.312 120.300 0.069 0.000 2.553 107 Y HA 0.260 4.810 4.550 0.000 0.000 0.347 107 Y C 1.195 177.099 175.900 0.006 0.000 1.019 107 Y CA -1.035 57.089 58.100 0.040 0.000 1.032 107 Y CB 1.708 40.220 38.460 0.086 0.000 1.284 107 Y HN -0.251 nan 8.280 nan 0.000 0.466 108 T N -1.115 113.478 114.554 0.065 0.000 3.009 108 T HA 0.063 4.413 4.350 0.000 0.000 0.258 108 T C -0.202 174.542 174.700 0.075 0.000 1.063 108 T CA 0.835 62.899 62.100 -0.060 0.000 1.139 108 T CB -0.189 68.464 68.868 -0.358 0.000 0.890 108 T HN 0.508 nan 8.240 nan 0.000 0.471 109 H N 0.135 119.308 119.070 0.171 0.000 2.600 109 H HA 0.461 5.017 4.556 0.000 0.000 0.357 109 H C -0.924 174.616 175.328 0.355 0.000 1.106 109 H CA -1.430 54.719 56.048 0.168 0.000 1.193 109 H CB 1.584 31.262 29.762 -0.139 0.000 1.594 109 H HN 0.332 nan 8.280 nan 0.000 0.526 110 W N 1.850 123.374 121.300 0.373 0.000 2.864 110 W HA 0.845 5.505 4.660 0.000 0.000 0.343 110 W C -1.830 174.550 176.519 -0.233 0.000 1.109 110 W CA -1.310 56.096 57.345 0.101 0.000 1.192 110 W CB 1.290 30.792 29.460 0.070 0.000 1.426 110 W HN 0.695 nan 8.180 nan 0.000 0.529 111 A N 1.749 124.069 122.820 -0.833 0.000 2.574 111 A HA 0.893 5.213 4.320 0.000 0.000 0.297 111 A C -0.260 176.347 177.584 -1.629 0.000 1.062 111 A CA -0.039 50.979 52.037 -1.698 0.000 0.686 111 A CB 1.061 18.791 19.000 -2.117 0.000 1.285 111 A HN 2.221 nan 8.150 nan 0.000 0.403 112 G N -0.300 107.523 108.800 -1.628 0.000 2.354 112 G HA2 0.476 4.436 3.960 0.000 0.000 0.582 112 G HA3 0.476 4.436 3.960 0.000 0.000 0.582 112 G C -0.485 174.552 174.900 0.229 0.000 1.316 112 G CA -0.251 44.461 45.100 -0.647 0.000 0.995 112 G HN 1.490 nan 8.290 nan 0.000 0.573 113 S N -0.392 115.490 115.700 0.304 0.000 2.562 113 S HA 0.721 5.191 4.470 0.000 0.000 0.275 113 S C 0.375 175.149 174.600 0.290 0.000 1.281 113 S CA -0.395 58.006 58.200 0.336 0.000 1.045 113 S CB 1.072 64.393 63.200 0.203 0.000 0.962 113 S HN 0.610 nan 8.310 nan 0.000 0.503 114 L N 2.695 124.031 121.223 0.187 0.000 2.322 114 L HA 0.638 4.978 4.340 0.000 0.000 0.269 114 L C -0.166 176.662 176.870 -0.071 0.000 1.012 114 L CA -0.839 53.981 54.840 -0.034 0.000 0.815 114 L CB 1.451 43.461 42.059 -0.083 0.000 1.295 114 L HN 0.600 nan 8.230 nan 0.000 0.438 115 K N 0.894 121.157 120.400 -0.228 0.000 2.482 115 K HA 0.579 4.900 4.320 0.000 0.000 0.251 115 K C -1.682 174.728 176.600 -0.317 0.000 0.936 115 K CA -0.590 55.615 56.287 -0.136 0.000 0.791 115 K CB 1.883 34.334 32.500 -0.082 0.000 1.213 115 K HN 0.133 nan 8.250 nan 0.000 0.428 116 F N 1.289 121.204 119.950 -0.057 0.000 2.404 116 F HA 0.312 4.839 4.527 0.000 0.000 0.354 116 F C -0.033 175.660 175.800 -0.178 0.000 1.122 116 F CA -0.401 57.522 58.000 -0.128 0.000 1.080 116 F CB 2.264 41.230 39.000 -0.056 0.000 1.131 116 F HN 0.433 nan 8.300 nan 0.000 0.471 117 T N 4.505 118.985 114.554 -0.124 0.000 2.786 117 T HA 0.502 4.852 4.350 0.000 0.000 0.283 117 T C -0.771 173.814 174.700 -0.192 0.000 0.992 117 T CA -0.468 61.561 62.100 -0.118 0.000 0.954 117 T CB 0.379 69.190 68.868 -0.095 0.000 0.934 117 T HN 0.125 nan 8.240 nan 0.000 0.440 118 F N 2.589 122.524 119.950 -0.026 0.000 2.421 118 F HA 0.588 5.115 4.527 0.000 0.000 0.337 118 F C -0.015 175.807 175.800 0.036 0.000 1.105 118 F CA -1.217 56.803 58.000 0.032 0.000 1.049 118 F CB 1.199 40.143 39.000 -0.094 0.000 1.139 118 F HN 0.295 nan 8.300 nan 0.000 0.479 119 L N 4.938 126.448 121.223 0.478 0.000 2.287 119 L HA 0.467 4.807 4.340 0.000 0.000 0.287 119 L C -1.193 176.035 176.870 0.597 0.000 1.022 119 L CA -0.527 54.598 54.840 0.475 0.000 0.814 119 L CB 0.517 42.827 42.059 0.418 0.000 1.217 119 L HN 0.470 nan 8.230 nan 0.000 0.420 120 F N 5.683 125.945 119.950 0.519 0.000 2.438 120 F HA 0.255 4.782 4.527 0.000 0.000 0.360 120 F C 0.509 176.440 175.800 0.218 0.000 1.118 120 F CA -0.254 57.959 58.000 0.354 0.000 1.164 120 F CB 0.358 39.515 39.000 0.262 0.000 1.131 120 F HN 0.557 nan 8.300 nan 0.000 0.527 121 C N 5.760 124.912 119.300 -0.248 0.000 2.353 121 C HA 0.418 4.878 4.460 0.000 0.000 0.338 121 C C 1.382 176.111 174.990 -0.435 0.000 1.343 121 C CA -0.355 58.530 59.018 -0.221 0.000 1.760 121 C CB -1.871 25.830 27.740 -0.066 0.000 2.111 121 C HN 0.988 nan 8.230 nan 0.000 0.576 122 G N 0.984 109.190 108.800 -0.990 0.000 2.525 122 G HA2 0.479 4.439 3.960 0.000 0.000 0.287 122 G HA3 0.479 4.439 3.960 0.000 0.000 0.287 122 G C 0.124 174.936 174.900 -0.147 0.000 1.350 122 G CA -0.021 44.678 45.100 -0.669 0.000 1.039 122 G HN 0.530 nan 8.290 nan 0.000 0.513 123 S N -1.224 114.487 115.700 0.019 0.000 2.617 123 S HA 0.198 4.668 4.470 0.000 0.000 0.269 123 S C 1.445 176.139 174.600 0.157 0.000 1.292 123 S CA -0.164 58.084 58.200 0.079 0.000 1.010 123 S CB 1.321 64.557 63.200 0.060 0.000 0.944 123 S HN 0.463 nan 8.310 nan 0.000 0.536 124 M N 1.125 120.794 119.600 0.116 0.000 2.202 124 M HA 0.029 4.509 4.480 0.000 0.000 0.262 124 M C 1.650 178.006 176.300 0.093 0.000 1.063 124 M CA 1.691 57.058 55.300 0.112 0.000 1.097 124 M CB -0.700 31.946 32.600 0.076 0.000 1.382 124 M HN 0.707 nan 8.290 nan 0.000 0.413 125 M N -0.025 119.622 119.600 0.078 0.000 2.549 125 M HA 0.120 4.601 4.480 0.000 0.000 0.260 125 M C 0.616 176.956 176.300 0.066 0.000 1.076 125 M CA 0.498 55.833 55.300 0.059 0.000 1.090 125 M CB -1.663 30.965 32.600 0.046 0.000 1.418 125 M HN 0.278 nan 8.290 nan 0.000 0.486 126 A N 1.286 124.176 122.820 0.117 0.000 2.366 126 A HA 0.432 4.752 4.320 0.000 0.000 0.272 126 A C 0.654 178.255 177.584 0.029 0.000 1.135 126 A CA -0.273 51.842 52.037 0.130 0.000 0.804 126 A CB 0.076 19.258 19.000 0.303 0.000 1.064 126 A HN 0.448 nan 8.150 nan 0.000 0.499 127 T N -0.343 114.184 114.554 -0.045 0.000 2.940 127 T HA 0.896 5.246 4.350 0.000 0.000 0.288 127 T C -0.062 174.510 174.700 -0.213 0.000 1.045 127 T CA -0.191 61.816 62.100 -0.154 0.000 1.018 127 T CB 1.942 70.751 68.868 -0.097 0.000 1.151 127 T HN 2.143 nan 8.240 nan 0.000 0.529 128 G N 0.526 109.151 108.800 -0.291 0.000 2.377 128 G HA2 0.486 4.446 3.960 0.000 0.000 0.297 128 G HA3 0.486 4.446 3.960 0.000 0.000 0.297 128 G C -2.112 172.601 174.900 -0.312 0.000 1.547 128 G CA -1.063 43.881 45.100 -0.260 0.000 0.833 128 G HN 0.773 nan 8.290 nan 0.000 0.583 129 K N 0.689 120.980 120.400 -0.182 0.000 2.376 129 K HA 0.648 4.968 4.320 0.000 0.000 0.257 129 K C -0.563 175.984 176.600 -0.088 0.000 0.939 129 K CA -0.600 55.592 56.287 -0.159 0.000 0.809 129 K CB 2.280 34.741 32.500 -0.065 0.000 1.121 129 K HN 0.349 nan 8.250 nan 0.000 0.425 130 L N 3.469 124.621 121.223 -0.117 0.000 2.333 130 L HA 0.574 4.914 4.340 0.000 0.000 0.269 130 L C -0.739 176.202 176.870 0.118 0.000 1.010 130 L CA -1.220 53.606 54.840 -0.023 0.000 0.818 130 L CB 1.611 43.603 42.059 -0.112 0.000 1.306 130 L HN 0.456 nan 8.230 nan 0.000 0.430 131 L N 2.598 123.903 121.223 0.136 0.000 2.298 131 L HA 0.523 4.863 4.340 0.000 0.000 0.284 131 L C -0.912 176.070 176.870 0.187 0.000 1.013 131 L CA -0.529 54.425 54.840 0.190 0.000 0.824 131 L CB 1.561 43.719 42.059 0.166 0.000 1.221 131 L HN 0.289 nan 8.230 nan 0.000 0.418 132 V N 4.111 124.136 119.914 0.184 0.000 2.394 132 V HA 0.484 4.604 4.120 0.000 0.000 0.282 132 V C 0.141 176.373 176.094 0.230 0.000 1.031 132 V CA -0.220 62.162 62.300 0.138 0.000 0.881 132 V CB 1.356 33.249 31.823 0.116 0.000 0.982 132 V HN 0.804 nan 8.190 nan 0.000 0.451 133 S N 3.797 119.634 115.700 0.229 0.000 2.568 133 S HA 0.753 5.223 4.470 0.000 0.000 0.293 133 S C -1.685 173.092 174.600 0.296 0.000 1.089 133 S CA -0.492 57.867 58.200 0.266 0.000 0.945 133 S CB 1.525 64.863 63.200 0.230 0.000 1.077 133 S HN 0.655 nan 8.310 nan 0.000 0.485 134 Y N 2.452 122.845 120.300 0.155 0.000 2.322 134 Y HA 0.659 5.209 4.550 0.000 0.000 0.324 134 Y C -0.723 175.260 175.900 0.138 0.000 1.027 134 Y CA -1.019 57.162 58.100 0.135 0.000 1.179 134 Y CB 1.146 39.684 38.460 0.131 0.000 1.136 134 Y HN 0.774 nan 8.280 nan 0.000 0.449 135 A N 9.018 131.653 122.820 -0.307 0.000 2.253 135 A HA 0.664 4.984 4.320 0.000 0.000 0.316 135 A C -2.772 174.447 177.584 -0.608 0.000 1.327 135 A CA -1.874 49.967 52.037 -0.327 0.000 0.917 135 A CB -0.055 18.967 19.000 0.037 0.000 1.162 135 A HN 0.533 nan 8.150 nan 0.000 0.535 136 P HA 0.170 nan 4.420 nan 0.000 0.266 136 P C -2.415 174.771 177.300 -0.191 0.000 1.193 136 P CA -0.637 62.201 63.100 -0.437 0.000 0.770 136 P CB -0.304 31.229 31.700 -0.278 0.000 0.836 137 P HA 0.159 nan 4.420 nan 0.000 0.271 137 P C 0.943 178.239 177.300 -0.007 0.000 1.244 137 P CA 0.491 63.539 63.100 -0.087 0.000 0.793 137 P CB 0.144 31.769 31.700 -0.126 0.000 0.984 138 G N -1.675 107.162 108.800 0.062 0.000 2.316 138 G HA2 0.049 4.009 3.960 0.000 0.000 0.203 138 G HA3 0.049 4.009 3.960 0.000 0.000 0.203 138 G C 0.179 175.108 174.900 0.049 0.000 0.999 138 G CA 0.241 45.363 45.100 0.035 0.000 0.649 138 G HN 0.875 nan 8.290 nan 0.000 0.489 139 A N -0.093 122.772 122.820 0.074 0.000 2.468 139 A HA 0.706 5.026 4.320 0.000 0.000 0.270 139 A C -0.536 177.061 177.584 0.022 0.000 1.217 139 A CA -0.171 51.888 52.037 0.037 0.000 0.908 139 A CB 0.588 19.595 19.000 0.011 0.000 1.423 139 A HN 0.140 nan 8.150 nan 0.000 0.459 140 D N 1.952 122.333 120.400 -0.031 0.000 2.450 140 D HA 0.258 4.898 4.640 0.000 0.000 0.247 140 D C -2.150 174.026 176.300 -0.206 0.000 1.162 140 D CA -0.068 53.877 54.000 -0.091 0.000 0.879 140 D CB 0.278 41.035 40.800 -0.073 0.000 1.163 140 D HN 0.133 nan 8.370 nan 0.000 0.472 141 P HA 0.102 nan 4.420 nan 0.000 0.264 141 P C -2.466 174.628 177.300 -0.344 0.000 1.193 141 P CA -0.998 61.618 63.100 -0.807 0.000 0.763 141 P CB -0.382 30.673 31.700 -1.075 0.000 0.810 142 P HA 0.125 nan 4.420 nan 0.000 0.271 142 P C 0.325 177.661 177.300 0.060 0.000 1.233 142 P CA 0.130 63.210 63.100 -0.034 0.000 0.764 142 P CB 0.474 32.199 31.700 0.041 0.000 0.825 143 K N 1.861 122.293 120.400 0.053 0.000 2.387 143 K HA 0.204 4.524 4.320 0.000 0.000 0.203 143 K C 0.252 176.965 176.600 0.188 0.000 1.030 143 K CA 0.177 56.528 56.287 0.106 0.000 1.099 143 K CB 0.699 33.215 32.500 0.026 0.000 0.863 143 K HN 0.367 nan 8.250 nan 0.000 0.529 144 K N 0.302 120.785 120.400 0.138 0.000 2.498 144 K HA 0.266 4.586 4.320 0.000 0.000 0.254 144 K C 0.555 176.890 176.600 -0.442 0.000 0.933 144 K CA -0.481 55.810 56.287 0.006 0.000 0.806 144 K CB 2.379 34.852 32.500 -0.046 0.000 1.301 144 K HN -0.200 nan 8.250 nan 0.000 0.432 145 R N 1.721 121.753 120.500 -0.780 0.000 2.119 145 R HA -0.213 4.127 4.340 0.000 0.000 0.246 145 R C 1.694 177.652 176.300 -0.568 0.000 1.146 145 R CA 2.164 57.606 56.100 -1.097 0.000 0.962 145 R CB 0.095 30.065 30.300 -0.551 0.000 0.863 145 R HN 0.546 nan 8.270 nan 0.000 0.442 146 K N 0.101 120.311 120.400 -0.317 0.000 2.063 146 K HA -0.209 4.111 4.320 0.000 0.000 0.208 146 K C 1.768 178.248 176.600 -0.200 0.000 1.048 146 K CA 2.053 58.216 56.287 -0.208 0.000 0.928 146 K CB 0.046 32.469 32.500 -0.128 0.000 0.713 146 K HN 0.103 nan 8.250 nan 0.000 0.442 147 E N 0.054 120.137 120.200 -0.195 0.000 2.072 147 E HA -0.092 4.258 4.350 0.000 0.000 0.191 147 E C 1.768 178.271 176.600 -0.162 0.000 0.985 147 E CA 1.360 57.673 56.400 -0.144 0.000 0.801 147 E CB -0.268 29.370 29.700 -0.104 0.000 0.750 147 E HN 0.427 nan 8.360 nan 0.000 0.452 148 A N 1.048 123.722 122.820 -0.243 0.000 1.930 148 A HA -0.157 4.163 4.320 0.000 0.000 0.217 148 A C 2.163 179.587 177.584 -0.267 0.000 1.175 148 A CA 1.607 53.526 52.037 -0.196 0.000 0.627 148 A CB -0.615 18.250 19.000 -0.225 0.000 0.815 148 A HN 0.357 nan 8.150 nan 0.000 0.443 149 M N -0.313 119.053 119.600 -0.389 0.000 2.143 149 M HA -0.184 4.296 4.480 0.000 0.000 0.258 149 M C 1.672 177.769 176.300 -0.339 0.000 1.071 149 M CA 1.902 56.889 55.300 -0.521 0.000 1.088 149 M CB -0.403 31.995 32.600 -0.336 0.000 1.360 149 M HN 0.398 nan 8.290 nan 0.000 0.404 150 L N 0.202 121.328 121.223 -0.160 0.000 2.275 150 L HA -0.009 4.331 4.340 0.000 0.000 0.215 150 L C 1.601 178.475 176.870 0.007 0.000 1.119 150 L CA 0.488 55.297 54.840 -0.053 0.000 0.790 150 L CB -0.851 41.174 42.059 -0.057 0.000 0.919 150 L HN 0.436 nan 8.230 nan 0.000 0.443 151 G N -1.355 107.451 108.800 0.011 0.000 2.671 151 G HA2 0.261 4.221 3.960 0.000 0.000 0.275 151 G HA3 0.261 4.221 3.960 0.000 0.000 0.275 151 G C -0.542 174.474 174.900 0.194 0.000 1.368 151 G CA -0.371 44.760 45.100 0.051 0.000 1.044 151 G HN -0.095 nan 8.290 nan 0.000 0.543 152 T N 1.467 116.119 114.554 0.163 0.000 2.817 152 T HA 0.377 4.728 4.350 0.000 0.000 0.295 152 T C -0.112 174.782 174.700 0.322 0.000 0.958 152 T CA 0.447 62.687 62.100 0.233 0.000 1.157 152 T CB -0.344 68.704 68.868 0.300 0.000 0.898 152 T HN 0.687 nan 8.240 nan 0.000 0.536 153 H N 0.026 119.170 119.070 0.123 0.000 3.017 153 H HA 0.657 5.213 4.556 0.000 0.000 0.346 153 H C -1.883 173.514 175.328 0.115 0.000 1.286 153 H CA -1.137 54.987 56.048 0.126 0.000 1.120 153 H CB 0.784 30.605 29.762 0.099 0.000 1.860 153 H HN 0.302 nan 8.280 nan 0.000 0.542 154 V N 2.425 122.449 119.914 0.184 0.000 2.531 154 V HA 0.297 4.417 4.120 0.000 0.000 0.301 154 V C 0.283 176.504 176.094 0.210 0.000 1.034 154 V CA -0.686 61.689 62.300 0.124 0.000 0.865 154 V CB 1.703 33.600 31.823 0.124 0.000 0.995 154 V HN 0.605 nan 8.190 nan 0.000 0.424 155 I N 4.549 125.230 120.570 0.185 0.000 2.291 155 I HA 0.206 4.376 4.170 0.000 0.000 0.290 155 I C -0.620 175.639 176.117 0.237 0.000 1.050 155 I CA -0.121 61.302 61.300 0.205 0.000 1.245 155 I CB 0.558 38.653 38.000 0.158 0.000 1.405 155 I HN 0.688 nan 8.210 nan 0.000 0.478 156 W N 8.334 129.658 121.300 0.039 0.000 2.388 156 W HA 0.242 4.902 4.660 0.000 0.000 0.308 156 W C -0.360 176.154 176.519 -0.009 0.000 1.263 156 W CA -0.943 56.415 57.345 0.022 0.000 1.286 156 W CB 0.500 29.973 29.460 0.022 0.000 1.294 156 W HN 0.389 nan 8.180 nan 0.000 0.493 157 D N 6.049 126.578 120.400 0.214 0.000 2.329 157 D HA 0.255 4.895 4.640 0.000 0.000 0.232 157 D C -0.094 176.123 176.300 -0.138 0.000 1.088 157 D CA -0.312 53.658 54.000 -0.049 0.000 0.835 157 D CB 0.605 41.416 40.800 0.019 0.000 1.078 157 D HN 0.318 nan 8.370 nan 0.000 0.495 158 I N 3.566 123.858 120.570 -0.464 0.000 2.618 158 I HA 0.439 4.609 4.170 0.000 0.000 0.284 158 I C 1.329 177.336 176.117 -0.183 0.000 1.146 158 I CA 0.489 61.516 61.300 -0.456 0.000 1.425 158 I CB 0.760 38.225 38.000 -0.893 0.000 1.383 158 I HN 0.541 nan 8.210 nan 0.000 0.562 159 G N 4.385 113.164 108.800 -0.036 0.000 2.500 159 G HA2 0.250 4.210 3.960 0.000 0.000 0.299 159 G HA3 0.250 4.210 3.960 0.000 0.000 0.299 159 G C 0.230 175.175 174.900 0.076 0.000 1.242 159 G CA -0.765 44.344 45.100 0.015 0.000 0.859 159 G HN 0.445 nan 8.290 nan 0.000 0.481 160 L N 0.293 121.559 121.223 0.071 0.000 2.042 160 L HA -0.024 4.316 4.340 0.000 0.000 0.210 160 L C 1.042 177.973 176.870 0.101 0.000 1.076 160 L CA 0.893 55.781 54.840 0.080 0.000 0.749 160 L CB -0.389 41.705 42.059 0.059 0.000 0.893 160 L HN 0.264 nan 8.230 nan 0.000 0.432 161 Q N 0.987 120.852 119.800 0.108 0.000 2.381 161 Q HA 0.031 4.371 4.340 0.000 0.000 0.243 161 Q C 1.474 177.593 176.000 0.198 0.000 1.154 161 Q CA 0.463 56.339 55.803 0.122 0.000 0.899 161 Q CB 0.826 29.626 28.738 0.103 0.000 1.396 161 Q HN 0.379 nan 8.270 nan 0.000 0.485 162 S N 0.967 116.787 115.700 0.201 0.000 2.402 162 S HA -0.116 4.354 4.470 0.000 0.000 0.233 162 S C 0.751 175.600 174.600 0.416 0.000 1.030 162 S CA 0.851 59.232 58.200 0.302 0.000 1.003 162 S CB 0.158 63.503 63.200 0.241 0.000 0.813 162 S HN 0.393 nan 8.310 nan 0.000 0.477 163 S N -0.369 115.469 115.700 0.231 0.000 2.568 163 S HA 0.685 5.155 4.470 0.000 0.000 0.302 163 S C -0.723 173.771 174.600 -0.176 0.000 1.082 163 S CA -0.815 57.427 58.200 0.069 0.000 1.009 163 S CB 1.676 64.878 63.200 0.003 0.000 1.069 163 S HN 0.537 nan 8.310 nan 0.000 0.500 164 C N 2.101 121.056 119.300 -0.574 0.000 2.547 164 C HA 0.764 5.224 4.460 0.000 0.000 0.313 164 C C -0.394 174.414 174.990 -0.303 0.000 1.191 164 C CA -0.156 58.497 59.018 -0.609 0.000 1.474 164 C CB 0.750 27.697 27.740 -1.322 0.000 2.081 164 C HN 0.911 nan 8.230 nan 0.000 0.476 165 T N 6.351 120.822 114.554 -0.138 0.000 2.779 165 T HA 0.412 4.762 4.350 0.000 0.000 0.280 165 T C -0.433 174.292 174.700 0.041 0.000 0.987 165 T CA -0.148 61.933 62.100 -0.032 0.000 0.966 165 T CB 1.160 70.004 68.868 -0.039 0.000 0.933 165 T HN 0.777 nan 8.240 nan 0.000 0.442 166 M N 4.589 124.272 119.600 0.137 0.000 2.101 166 M HA 0.462 4.942 4.480 0.000 0.000 0.340 166 M C -1.151 175.258 176.300 0.182 0.000 1.057 166 M CA -0.727 54.678 55.300 0.176 0.000 0.984 166 M CB 0.648 33.402 32.600 0.257 0.000 1.560 166 M HN 0.297 nan 8.290 nan 0.000 0.435 167 V N 5.970 125.960 119.914 0.128 0.000 2.488 167 V HA 0.176 4.296 4.120 0.000 0.000 0.277 167 V C -0.080 176.088 176.094 0.124 0.000 1.046 167 V CA -0.577 61.790 62.300 0.111 0.000 0.986 167 V CB 1.172 33.042 31.823 0.077 0.000 0.989 167 V HN 0.625 nan 8.190 nan 0.000 0.475 168 V N 8.911 128.885 119.914 0.099 0.000 2.339 168 V HA 0.236 4.356 4.120 0.000 0.000 0.261 168 V C -1.992 174.110 176.094 0.013 0.000 1.058 168 V CA -1.553 60.703 62.300 -0.074 0.000 0.897 168 V CB 0.912 32.618 31.823 -0.194 0.000 1.052 168 V HN 0.764 nan 8.190 nan 0.000 0.480 169 P HA -0.019 nan 4.420 nan 0.000 0.275 169 P C 0.001 177.439 177.300 0.230 0.000 1.227 169 P CA -0.517 62.683 63.100 0.166 0.000 0.781 169 P CB 0.602 32.399 31.700 0.162 0.000 0.906 170 W N 5.907 127.242 121.300 0.059 0.000 2.858 170 W HA 0.130 4.790 4.660 0.000 0.000 0.382 170 W C -1.284 175.251 176.519 0.028 0.000 1.324 170 W CA 0.059 57.422 57.345 0.030 0.000 1.444 170 W CB -0.269 29.171 29.460 -0.032 0.000 1.577 170 W HN 0.265 nan 8.180 nan 0.000 0.532 171 I N 6.381 126.765 120.570 -0.310 0.000 2.502 171 I HA 0.086 4.256 4.170 0.000 0.000 0.276 171 I C 0.077 175.822 176.117 -0.620 0.000 1.057 171 I CA -0.113 60.967 61.300 -0.367 0.000 1.163 171 I CB 1.048 39.017 38.000 -0.052 0.000 1.288 171 I HN 0.118 nan 8.210 nan 0.000 0.479 172 S N 3.248 118.358 115.700 -0.984 0.000 2.599 172 S HA 0.396 4.866 4.470 0.000 0.000 0.287 172 S C 0.729 175.021 174.600 -0.513 0.000 1.105 172 S CA -0.722 56.947 58.200 -0.886 0.000 0.899 172 S CB 1.398 63.696 63.200 -1.503 0.000 1.100 172 S HN 0.653 nan 8.310 nan 0.000 0.482 173 N N 1.279 119.749 118.700 -0.382 0.000 2.305 173 N HA -0.004 4.736 4.740 0.000 0.000 0.179 173 N C 0.732 176.135 175.510 -0.178 0.000 1.019 173 N CA 1.184 54.081 53.050 -0.255 0.000 0.869 173 N CB -1.461 36.865 38.487 -0.267 0.000 1.000 173 N HN 0.676 nan 8.380 nan 0.000 0.431 174 T N -1.737 112.700 114.554 -0.194 0.000 2.904 174 T HA 0.231 4.581 4.350 0.000 0.000 0.290 174 T C 1.453 176.180 174.700 0.044 0.000 1.018 174 T CA 0.091 62.157 62.100 -0.057 0.000 1.075 174 T CB 1.249 70.095 68.868 -0.036 0.000 0.986 174 T HN 0.373 nan 8.240 nan 0.000 0.523 175 T N -1.388 113.226 114.554 0.100 0.000 2.915 175 T HA 0.010 4.360 4.350 0.000 0.000 0.269 175 T C -0.014 174.724 174.700 0.063 0.000 1.071 175 T CA 0.616 62.798 62.100 0.137 0.000 1.132 175 T CB -0.636 68.310 68.868 0.129 0.000 0.878 175 T HN 0.686 nan 8.240 nan 0.000 0.479 176 Y N 0.395 120.671 120.300 -0.040 0.000 2.492 176 Y HA 0.603 5.153 4.550 0.000 0.000 0.346 176 Y C 0.292 176.071 175.900 -0.201 0.000 0.997 176 Y CA -1.450 56.546 58.100 -0.174 0.000 1.025 176 Y CB 1.800 40.106 38.460 -0.257 0.000 1.263 176 Y HN -0.106 nan 8.280 nan 0.000 0.454 177 R N 1.609 121.977 120.500 -0.221 0.000 2.532 177 R HA 0.410 4.750 4.340 0.000 0.000 0.272 177 R C -0.660 175.619 176.300 -0.035 0.000 1.032 177 R CA -0.940 55.005 56.100 -0.258 0.000 1.089 177 R CB 1.016 30.989 30.300 -0.546 0.000 1.098 177 R HN 0.652 nan 8.270 nan 0.000 0.526 178 Q N 0.183 120.091 119.800 0.180 0.000 2.306 178 Q HA 0.097 4.437 4.340 0.000 0.000 0.241 178 Q C 0.452 176.732 176.000 0.466 0.000 0.948 178 Q CA -0.052 55.956 55.803 0.341 0.000 0.886 178 Q CB 1.203 30.107 28.738 0.276 0.000 1.227 178 Q HN 0.654 nan 8.270 nan 0.000 0.457 179 T N -1.565 113.239 114.554 0.417 0.000 3.366 179 T HA 0.345 4.695 4.350 0.000 0.000 0.249 179 T C 0.464 175.287 174.700 0.204 0.000 1.028 179 T CA -0.199 62.105 62.100 0.341 0.000 0.938 179 T CB -1.052 67.969 68.868 0.255 0.000 1.046 179 T HN 0.484 nan 8.240 nan 0.000 0.587 180 I N -3.851 116.845 120.570 0.211 0.000 3.074 180 I HA 0.599 4.769 4.170 0.000 0.000 0.310 180 I C -1.388 174.826 176.117 0.161 0.000 1.153 180 I CA -1.434 59.957 61.300 0.152 0.000 0.993 180 I CB 1.807 39.880 38.000 0.121 0.000 1.237 180 I HN -0.281 nan 8.210 nan 0.000 0.443 181 D N 3.092 123.570 120.400 0.129 0.000 2.382 181 D HA 0.202 4.842 4.640 0.000 0.000 0.259 181 D C -1.000 175.375 176.300 0.124 0.000 1.224 181 D CA 1.113 55.188 54.000 0.126 0.000 0.894 181 D CB 0.843 41.705 40.800 0.104 0.000 1.127 181 D HN 0.627 nan 8.370 nan 0.000 0.487 182 D N 0.356 120.838 120.400 0.137 0.000 2.613 182 D HA 0.100 4.740 4.640 0.000 0.000 0.230 182 D C 0.572 176.957 176.300 0.141 0.000 1.365 182 D CA -0.524 53.561 54.000 0.142 0.000 0.976 182 D CB 1.179 42.079 40.800 0.166 0.000 1.415 182 D HN -0.052 nan 8.370 nan 0.000 0.589 183 S N 2.370 118.149 115.700 0.132 0.000 2.392 183 S HA -0.184 4.286 4.470 0.000 0.000 0.232 183 S C 1.555 176.231 174.600 0.127 0.000 1.041 183 S CA 0.873 59.144 58.200 0.119 0.000 1.026 183 S CB -0.363 62.907 63.200 0.117 0.000 0.845 183 S HN 0.640 nan 8.310 nan 0.000 0.465 184 F N 2.625 122.591 119.950 0.027 0.000 2.171 184 F HA -0.105 4.422 4.527 0.000 0.000 0.300 184 F C 2.109 177.908 175.800 -0.000 0.000 1.090 184 F CA 1.593 59.600 58.000 0.011 0.000 1.293 184 F CB -0.364 38.643 39.000 0.011 0.000 1.013 184 F HN 0.245 nan 8.300 nan 0.000 0.486 185 T N -1.207 113.357 114.554 0.016 0.000 3.269 185 T HA 0.170 4.520 4.350 0.000 0.000 0.269 185 T C 0.094 174.780 174.700 -0.022 0.000 0.993 185 T CA -0.625 61.429 62.100 -0.078 0.000 0.909 185 T CB -0.994 67.898 68.868 0.041 0.000 1.115 185 T HN 0.458 nan 8.240 nan 0.000 0.543 186 E N 0.314 120.496 120.200 -0.029 0.000 2.413 186 E HA 0.337 4.687 4.350 0.000 0.000 0.263 186 E C 0.892 177.475 176.600 -0.029 0.000 1.015 186 E CA -0.354 56.045 56.400 -0.001 0.000 0.916 186 E CB 0.611 30.299 29.700 -0.021 0.000 0.947 186 E HN 0.271 nan 8.360 nan 0.000 0.440 187 G N 2.024 110.849 108.800 0.042 0.000 3.126 187 G HA2 0.447 4.407 3.960 0.000 0.000 0.224 187 G HA3 0.447 4.407 3.960 0.000 0.000 0.224 187 G C 0.698 175.638 174.900 0.067 0.000 1.142 187 G CA 0.219 45.378 45.100 0.099 0.000 0.759 187 G HN 1.028 nan 8.290 nan 0.000 0.550 188 G N -0.658 108.008 108.800 -0.222 0.000 2.500 188 G HA2 -0.024 3.936 3.960 0.000 0.000 0.209 188 G HA3 -0.024 3.936 3.960 0.000 0.000 0.209 188 G C -1.079 173.433 174.900 -0.647 0.000 1.283 188 G CA -0.736 44.053 45.100 -0.519 0.000 0.960 188 G HN 0.446 nan 8.290 nan 0.000 0.528 189 Y N -0.891 119.503 120.300 0.156 0.000 2.361 189 Y HA 0.717 5.267 4.550 0.000 0.000 0.337 189 Y C 0.404 176.430 175.900 0.210 0.000 0.965 189 Y CA -0.862 57.330 58.100 0.153 0.000 1.091 189 Y CB 1.713 40.218 38.460 0.076 0.000 1.182 189 Y HN 0.559 nan 8.280 nan 0.000 0.450 190 I N 3.411 124.152 120.570 0.285 0.000 2.353 190 I HA 0.563 4.733 4.170 0.000 0.000 0.293 190 I C -0.286 175.904 176.117 0.122 0.000 0.992 190 I CA 0.104 61.502 61.300 0.163 0.000 1.268 190 I CB 1.360 39.296 38.000 -0.107 0.000 1.387 190 I HN 0.685 nan 8.210 nan 0.000 0.478 191 S N 5.042 120.807 115.700 0.107 0.000 2.536 191 S HA 0.801 5.271 4.470 0.000 0.000 0.271 191 S C -1.047 173.498 174.600 -0.090 0.000 1.134 191 S CA -0.836 57.357 58.200 -0.011 0.000 0.897 191 S CB 1.532 64.770 63.200 0.063 0.000 1.094 191 S HN 0.210 nan 8.310 nan 0.000 0.473 192 V N 2.768 122.464 119.914 -0.363 0.000 2.581 192 V HA 0.713 4.833 4.120 0.000 0.000 0.303 192 V C -1.108 174.601 176.094 -0.642 0.000 1.041 192 V CA -0.471 61.601 62.300 -0.380 0.000 0.907 192 V CB 1.022 32.547 31.823 -0.498 0.000 0.994 192 V HN 0.889 nan 8.190 nan 0.000 0.442 193 F N 1.596 121.440 119.950 -0.178 0.000 2.603 193 F HA 0.582 5.109 4.527 0.000 0.000 0.317 193 F C -0.599 175.105 175.800 -0.159 0.000 1.066 193 F CA -0.933 56.985 58.000 -0.136 0.000 0.941 193 F CB 1.664 40.643 39.000 -0.035 0.000 1.291 193 F HN 0.318 nan 8.300 nan 0.000 0.472 194 Y N 1.463 121.875 120.300 0.186 0.000 2.436 194 Y HA 0.165 4.715 4.550 0.000 0.000 0.343 194 Y C 1.222 177.264 175.900 0.236 0.000 1.008 194 Y CA -0.016 58.171 58.100 0.145 0.000 1.241 194 Y CB 1.038 39.570 38.460 0.120 0.000 1.153 194 Y HN 0.568 nan 8.280 nan 0.000 0.521 195 Q N 2.044 122.000 119.800 0.260 0.000 2.062 195 Q HA -0.077 4.263 4.340 0.000 0.000 0.196 195 Q C 1.391 177.412 176.000 0.035 0.000 0.967 195 Q CA 2.224 58.117 55.803 0.151 0.000 0.832 195 Q CB 0.130 28.915 28.738 0.078 0.000 0.899 195 Q HN 0.853 nan 8.270 nan 0.000 0.442 196 T N -2.211 112.371 114.554 0.046 0.000 2.818 196 T HA 0.439 4.789 4.350 0.000 0.000 0.177 196 T C 0.083 174.841 174.700 0.097 0.000 0.760 196 T CA -0.055 62.011 62.100 -0.056 0.000 1.490 196 T CB 0.126 68.960 68.868 -0.057 0.000 2.555 196 T HN 0.401 nan 8.240 nan 0.000 0.410 197 R N -0.739 119.800 120.500 0.065 0.000 2.741 197 R HA 0.541 4.881 4.340 0.000 0.000 0.276 197 R C -1.721 174.595 176.300 0.028 0.000 1.028 197 R CA -1.036 55.084 56.100 0.035 0.000 0.865 197 R CB 0.534 30.798 30.300 -0.059 0.000 1.268 197 R HN 0.282 nan 8.270 nan 0.000 0.475 198 I N 2.337 122.929 120.570 0.035 0.000 2.416 198 I HA 0.220 4.390 4.170 0.000 0.000 0.288 198 I C -0.115 176.005 176.117 0.006 0.000 1.051 198 I CA -0.498 60.828 61.300 0.044 0.000 1.375 198 I CB 1.176 39.262 38.000 0.143 0.000 1.407 198 I HN 0.371 nan 8.210 nan 0.000 0.516 199 V N 7.549 127.460 119.914 -0.006 0.000 2.448 199 V HA 0.481 4.601 4.120 0.000 0.000 0.295 199 V C 0.130 176.232 176.094 0.012 0.000 1.025 199 V CA -0.721 61.576 62.300 -0.005 0.000 0.859 199 V CB 2.033 33.844 31.823 -0.020 0.000 0.988 199 V HN 0.565 nan 8.190 nan 0.000 0.431 200 V N 3.538 123.464 119.914 0.020 0.000 3.019 200 V HA 0.833 4.953 4.120 0.000 0.000 0.317 200 V C -2.369 173.735 176.094 0.017 0.000 1.094 200 V CA -1.899 60.419 62.300 0.029 0.000 1.000 200 V CB 1.551 33.399 31.823 0.041 0.000 1.060 200 V HN 0.699 nan 8.190 nan 0.000 0.443 201 P HA 0.518 nan 4.420 nan 0.000 0.297 201 P C -0.330 176.977 177.300 0.012 0.000 1.307 201 P CA -0.871 62.236 63.100 0.012 0.000 0.773 201 P CB 0.540 32.247 31.700 0.013 0.000 1.265 202 L N -0.742 120.486 121.223 0.009 0.000 2.474 202 L HA 0.045 4.385 4.340 0.000 0.000 0.259 202 L C 0.899 177.775 176.870 0.010 0.000 1.232 202 L CA 0.019 54.863 54.840 0.008 0.000 0.821 202 L CB -0.535 41.527 42.059 0.005 0.000 1.108 202 L HN 0.498 nan 8.230 nan 0.000 0.495 203 S N -1.167 114.539 115.700 0.009 0.000 3.445 203 S HA -0.171 4.299 4.470 0.000 0.000 0.319 203 S C 0.074 174.682 174.600 0.013 0.000 1.209 203 S CA 1.150 59.356 58.200 0.010 0.000 0.934 203 S CB -1.612 61.594 63.200 0.010 0.000 0.999 203 S HN 0.835 nan 8.310 nan 0.000 0.582 204 T N 2.457 117.020 114.554 0.016 0.000 2.861 204 T HA 0.547 4.897 4.350 0.000 0.000 0.287 204 T C -2.806 171.906 174.700 0.020 0.000 1.003 204 T CA -1.417 60.696 62.100 0.021 0.000 0.977 204 T CB 1.823 70.708 68.868 0.028 0.000 0.996 204 T HN -0.138 nan 8.240 nan 0.000 0.448 205 P HA 0.233 nan 4.420 nan 0.000 0.263 205 P C 0.374 177.688 177.300 0.024 0.000 1.195 205 P CA -0.188 62.922 63.100 0.016 0.000 0.762 205 P CB 0.665 32.370 31.700 0.008 0.000 0.799 206 R N 1.311 121.823 120.500 0.020 0.000 2.307 206 R HA 0.041 4.381 4.340 0.000 0.000 0.199 206 R C 0.418 176.737 176.300 0.031 0.000 1.000 206 R CA 0.672 56.787 56.100 0.024 0.000 1.023 206 R CB 0.178 30.486 30.300 0.013 0.000 0.908 206 R HN 0.608 nan 8.270 nan 0.000 0.473 207 E N 1.129 121.343 120.200 0.024 0.000 2.222 207 E HA 0.337 4.687 4.350 0.000 0.000 0.267 207 E C -0.339 176.262 176.600 0.002 0.000 0.884 207 E CA -0.556 55.858 56.400 0.024 0.000 0.764 207 E CB 2.014 31.724 29.700 0.017 0.000 1.169 207 E HN -0.054 nan 8.360 nan 0.000 0.413 208 M N 0.070 119.666 119.600 -0.006 0.000 2.683 208 M HA 0.571 5.051 4.480 0.000 0.000 0.274 208 M C -1.631 174.623 176.300 -0.078 0.000 1.272 208 M CA -0.902 54.347 55.300 -0.084 0.000 0.833 208 M CB 1.881 34.356 32.600 -0.209 0.000 1.708 208 M HN 0.176 nan 8.290 nan 0.000 0.463 209 D N 2.145 122.473 120.400 -0.121 0.000 2.198 209 D HA 0.761 5.401 4.640 0.000 0.000 0.247 209 D C -0.586 175.686 176.300 -0.047 0.000 1.010 209 D CA -0.193 53.777 54.000 -0.050 0.000 0.880 209 D CB 2.544 43.340 40.800 -0.007 0.000 1.209 209 D HN 0.733 nan 8.370 nan 0.000 0.451 210 I N -1.376 119.241 120.570 0.078 0.000 2.530 210 I HA 0.510 4.680 4.170 0.000 0.000 0.297 210 I C -0.889 175.377 176.117 0.249 0.000 1.011 210 I CA -0.915 60.516 61.300 0.217 0.000 1.107 210 I CB 1.548 39.764 38.000 0.360 0.000 1.285 210 I HN 0.017 nan 8.210 nan 0.000 0.436 211 L N 4.928 126.326 121.223 0.291 0.000 2.331 211 L HA 0.832 5.172 4.340 0.000 0.000 0.275 211 L C 0.427 177.454 176.870 0.263 0.000 1.022 211 L CA -0.658 54.312 54.840 0.216 0.000 0.812 211 L CB 1.725 43.852 42.059 0.112 0.000 1.257 211 L HN 0.882 nan 8.230 nan 0.000 0.435 212 G N 1.186 110.077 108.800 0.152 0.000 2.482 212 G HA2 0.739 4.699 3.960 0.000 0.000 0.317 212 G HA3 0.739 4.699 3.960 0.000 0.000 0.317 212 G C -1.524 173.145 174.900 -0.385 0.000 1.241 212 G CA -0.266 44.869 45.100 0.058 0.000 0.967 212 G HN 0.256 nan 8.290 nan 0.000 0.482 213 F N 0.263 120.093 119.950 -0.200 0.000 2.563 213 F HA 0.675 5.202 4.527 0.000 0.000 0.316 213 F C -0.027 175.585 175.800 -0.313 0.000 1.076 213 F CA -1.035 56.839 58.000 -0.211 0.000 0.921 213 F CB 2.659 41.550 39.000 -0.181 0.000 1.209 213 F HN 0.393 nan 8.300 nan 0.000 0.462 214 V N 2.222 122.019 119.914 -0.194 0.000 2.735 214 V HA 0.882 5.002 4.120 0.000 0.000 0.310 214 V C -1.098 174.780 176.094 -0.359 0.000 1.061 214 V CA -0.263 61.750 62.300 -0.479 0.000 0.913 214 V CB 2.065 33.470 31.823 -0.697 0.000 1.005 214 V HN 0.916 nan 8.190 nan 0.000 0.428 215 S N 4.602 120.049 115.700 -0.421 0.000 2.570 215 S HA 0.892 5.362 4.470 0.000 0.000 0.270 215 S C -0.551 173.803 174.600 -0.410 0.000 1.149 215 S CA -0.268 57.720 58.200 -0.353 0.000 0.837 215 S CB 1.576 64.630 63.200 -0.244 0.000 1.124 215 S HN 1.717 nan 8.310 nan 0.000 0.465 216 A N 0.641 123.189 122.820 -0.452 0.000 2.327 216 A HA 0.635 4.955 4.320 0.000 0.000 0.283 216 A C 0.412 177.850 177.584 -0.243 0.000 1.127 216 A CA -0.581 51.138 52.037 -0.529 0.000 0.810 216 A CB -0.386 18.081 19.000 -0.888 0.000 1.066 216 A HN 1.017 nan 8.150 nan 0.000 0.492 217 C N 0.853 120.092 119.300 -0.102 0.000 2.480 217 C HA 0.160 4.620 4.460 0.000 0.000 0.358 217 C C 2.225 177.228 174.990 0.021 0.000 1.309 217 C CA 0.046 59.052 59.018 -0.019 0.000 2.465 217 C CB 0.126 27.887 27.740 0.034 0.000 2.379 217 C HN 1.038 nan 8.230 nan 0.000 0.642 218 N N 0.769 119.473 118.700 0.007 0.000 2.585 218 N HA -0.150 4.590 4.740 0.000 0.000 0.188 218 N C 0.304 175.823 175.510 0.014 0.000 1.102 218 N CA 1.004 54.058 53.050 0.008 0.000 0.920 218 N CB -0.292 38.191 38.487 -0.007 0.000 0.963 218 N HN 0.829 nan 8.380 nan 0.000 0.447 219 D N -0.498 119.917 120.400 0.024 0.000 2.358 219 D HA -0.014 4.626 4.640 0.000 0.000 0.224 219 D C -0.477 175.780 176.300 -0.072 0.000 1.123 219 D CA -0.607 53.372 54.000 -0.035 0.000 0.833 219 D CB -0.618 40.152 40.800 -0.050 0.000 0.946 219 D HN 0.200 nan 8.370 nan 0.000 0.505 220 F N 2.224 122.092 119.950 -0.137 0.000 2.404 220 F HA 0.431 4.958 4.527 0.000 0.000 0.345 220 F C 0.174 175.894 175.800 -0.133 0.000 1.110 220 F CA -0.362 57.552 58.000 -0.142 0.000 1.130 220 F CB 1.270 40.220 39.000 -0.084 0.000 1.129 220 F HN -0.031 nan 8.300 nan 0.000 0.500 221 S N 4.837 120.293 115.700 -0.406 0.000 2.579 221 S HA 0.862 5.332 4.470 0.000 0.000 0.272 221 S C -1.127 173.384 174.600 -0.148 0.000 1.141 221 S CA -0.613 57.483 58.200 -0.173 0.000 0.843 221 S CB 1.451 64.573 63.200 -0.131 0.000 1.122 221 S HN 0.930 nan 8.310 nan 0.000 0.468 222 V N -0.867 119.014 119.914 -0.055 0.000 3.040 222 V HA 0.993 5.113 4.120 0.000 0.000 0.312 222 V C -0.641 175.361 176.094 -0.153 0.000 1.115 222 V CA -1.099 61.172 62.300 -0.047 0.000 0.998 222 V CB 1.430 33.083 31.823 -0.284 0.000 1.042 222 V HN 1.447 nan 8.190 nan 0.000 0.433 223 R N 2.437 122.919 120.500 -0.030 0.000 2.781 223 R HA 0.759 5.099 4.340 0.000 0.000 0.268 223 R C -0.766 175.613 176.300 0.133 0.000 1.047 223 R CA -1.014 55.097 56.100 0.019 0.000 0.925 223 R CB 1.370 31.566 30.300 -0.172 0.000 1.246 223 R HN 1.101 nan 8.270 nan 0.000 0.456 224 L N 1.395 122.654 121.223 0.060 0.000 3.521 224 L HA -0.172 4.168 4.340 0.000 0.000 0.653 224 L C -0.793 176.067 176.870 -0.016 0.000 1.077 224 L CA -0.133 54.682 54.840 -0.042 0.000 1.144 224 L CB -0.294 41.607 42.059 -0.264 0.000 1.447 224 L HN 0.656 nan 8.230 nan 0.000 0.811 225 L N 5.485 126.670 121.223 -0.064 0.000 2.525 225 L HA 0.280 4.620 4.340 0.000 0.000 0.278 225 L C 0.692 177.417 176.870 -0.242 0.000 1.218 225 L CA 1.034 55.652 54.840 -0.371 0.000 0.878 225 L CB 0.464 42.338 42.059 -0.308 0.000 1.127 225 L HN 0.597 nan 8.230 nan 0.000 0.492 226 R N 2.266 122.613 120.500 -0.255 0.000 2.781 226 R HA 0.527 4.867 4.340 0.000 0.000 0.269 226 R C -1.331 174.913 176.300 -0.095 0.000 1.025 226 R CA -1.023 54.992 56.100 -0.142 0.000 0.914 226 R CB 0.806 31.033 30.300 -0.122 0.000 1.236 226 R HN 0.446 nan 8.270 nan 0.000 0.465 227 D N 1.091 121.444 120.400 -0.079 0.000 2.350 227 D HA 0.088 4.728 4.640 0.000 0.000 0.249 227 D C -0.458 175.720 176.300 -0.203 0.000 1.119 227 D CA 0.364 54.316 54.000 -0.081 0.000 0.886 227 D CB 1.908 42.681 40.800 -0.046 0.000 1.195 227 D HN 0.393 nan 8.370 nan 0.000 0.437 228 T N -0.206 114.120 114.554 -0.380 0.000 2.904 228 T HA 0.141 4.491 4.350 0.000 0.000 0.290 228 T C 1.447 176.022 174.700 -0.209 0.000 1.018 228 T CA -0.363 61.448 62.100 -0.481 0.000 1.075 228 T CB 0.680 69.000 68.868 -0.913 0.000 0.986 228 T HN 0.439 nan 8.240 nan 0.000 0.523 229 T N 0.212 114.699 114.554 -0.112 0.000 3.107 229 T HA 0.121 4.471 4.350 0.000 0.000 0.249 229 T C 1.195 175.979 174.700 0.139 0.000 1.096 229 T CA 0.424 62.543 62.100 0.032 0.000 1.012 229 T CB -0.399 68.513 68.868 0.073 0.000 0.977 229 T HN 0.814 nan 8.240 nan 0.000 0.527 230 H N -0.052 118.950 119.070 -0.112 0.000 2.553 230 H HA 0.478 5.034 4.556 0.000 0.000 0.269 230 H C -0.407 174.925 175.328 0.005 0.000 1.011 230 H CA -0.320 55.706 56.048 -0.035 0.000 1.150 230 H CB 0.189 29.898 29.762 -0.088 0.000 1.339 230 H HN 0.295 nan 8.280 nan 0.000 0.604 231 I N 1.092 121.716 120.570 0.090 0.000 2.787 231 I HA 0.134 4.304 4.170 0.000 0.000 0.294 231 I C -1.405 174.736 176.117 0.039 0.000 1.365 231 I CA -0.549 60.791 61.300 0.066 0.000 1.029 231 I CB 2.030 40.076 38.000 0.077 0.000 1.313 231 I HN 0.212 nan 8.210 nan 0.000 0.431 232 E N 4.653 124.873 120.200 0.033 0.000 2.454 232 E HA 0.460 4.810 4.350 0.000 0.000 0.279 232 E C -1.549 175.063 176.600 0.020 0.000 1.029 232 E CA -0.903 55.511 56.400 0.023 0.000 0.831 232 E CB 1.572 31.283 29.700 0.017 0.000 1.405 232 E HN 0.489 nan 8.360 nan 0.000 0.463 233 Q N 1.150 120.959 119.800 0.016 0.000 2.928 233 Q HA 0.204 4.544 4.340 0.000 0.000 0.353 233 Q C -1.192 174.815 176.000 0.010 0.000 0.870 233 Q CA -0.690 55.121 55.803 0.014 0.000 0.963 233 Q CB 0.661 29.408 28.738 0.015 0.000 1.419 233 Q HN 0.249 nan 8.270 nan 0.000 0.396 234 K N 1.714 122.119 120.400 0.009 0.000 2.419 234 K HA 0.365 4.685 4.320 0.000 0.000 0.282 234 K C -0.277 176.327 176.600 0.006 0.000 1.056 234 K CA 1.192 57.483 56.287 0.007 0.000 1.035 234 K CB -0.138 32.366 32.500 0.006 0.000 0.921 234 K HN 0.622 nan 8.250 nan 0.000 0.472 235 A N 0.000 122.824 122.820 0.006 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.040 52.037 0.006 0.000 0.836 235 A CB 0.000 19.003 19.000 0.005 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486