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 1ar8_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 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N 1.631 122.850 121.223 -0.007 0.000 2.584 2 L HA 0.438 4.779 4.340 0.000 0.000 0.272 2 L C -1.669 175.197 176.870 -0.007 0.000 1.195 2 L CA -0.910 53.926 54.840 -0.007 0.000 0.920 2 L CB -0.118 41.937 42.059 -0.008 0.000 1.173 2 L HN 0.287 nan 8.230 nan 0.000 0.489 3 P HA 0.178 nan 4.420 nan 0.000 0.262 3 P C -1.157 176.139 177.300 -0.007 0.000 1.199 3 P CA -0.025 63.071 63.100 -0.006 0.000 0.763 3 P CB 0.556 32.253 31.700 -0.005 0.000 0.790 4 V N 0.655 120.563 119.914 -0.009 0.000 3.040 4 V HA 0.714 4.834 4.120 0.000 0.000 0.312 4 V C -0.698 175.391 176.094 -0.009 0.000 1.115 4 V CA -1.036 61.258 62.300 -0.010 0.000 0.998 4 V CB 2.640 34.455 31.823 -0.014 0.000 1.042 4 V HN 0.442 nan 8.190 nan 0.000 0.433 5 M N 3.371 122.966 119.600 -0.009 0.000 2.124 5 M HA 0.483 4.963 4.480 0.000 0.000 0.280 5 M C -1.063 175.232 176.300 -0.009 0.000 0.954 5 M CA -0.436 54.860 55.300 -0.007 0.000 0.958 5 M CB 1.473 34.071 32.600 -0.005 0.000 1.611 5 M HN 0.907 nan 8.290 nan 0.000 0.449 6 N N 3.410 122.104 118.700 -0.010 0.000 2.440 6 N HA 0.073 4.814 4.740 0.000 0.000 0.265 6 N C -0.022 175.485 175.510 -0.006 0.000 1.239 6 N CA 0.446 53.489 53.050 -0.011 0.000 0.909 6 N CB 0.887 39.368 38.487 -0.011 0.000 1.066 6 N HN 0.637 nan 8.380 nan 0.000 0.474 7 T N -0.756 113.795 114.554 -0.005 0.000 2.902 7 T HA 0.435 4.785 4.350 0.000 0.000 0.280 7 T C -2.422 172.281 174.700 0.005 0.000 0.992 7 T CA -1.707 60.394 62.100 0.002 0.000 1.015 7 T CB 0.980 69.851 68.868 0.005 0.000 1.044 7 T HN 0.195 nan 8.240 nan 0.000 0.520 8 P HA 0.315 nan 4.420 nan 0.000 0.267 8 P C 1.109 178.421 177.300 0.020 0.000 1.200 8 P CA 0.878 63.986 63.100 0.013 0.000 0.772 8 P CB 0.024 31.731 31.700 0.012 0.000 0.855 9 G N 0.740 109.555 108.800 0.025 0.000 2.213 9 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 9 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 9 G C 0.389 175.312 174.900 0.038 0.000 0.991 9 G CA 0.040 45.163 45.100 0.039 0.000 0.629 9 G HN 0.644 nan 8.290 nan 0.000 0.517 10 S N 1.410 117.121 115.700 0.018 0.000 2.546 10 S HA 0.366 4.836 4.470 0.000 0.000 0.290 10 S C 1.303 175.911 174.600 0.013 0.000 1.290 10 S CA 0.680 58.882 58.200 0.004 0.000 1.069 10 S CB 0.413 63.610 63.200 -0.006 0.000 0.846 10 S HN 0.623 nan 8.310 nan 0.000 0.495 11 N N 0.004 118.709 118.700 0.008 0.000 2.936 11 N HA -0.188 4.552 4.740 0.000 0.000 0.236 11 N C 0.256 175.802 175.510 0.059 0.000 0.930 11 N CA 1.416 54.478 53.050 0.020 0.000 0.966 11 N CB -0.939 37.555 38.487 0.013 0.000 1.090 11 N HN 0.936 nan 8.380 nan 0.000 0.592 12 Q N 0.046 119.893 119.800 0.078 0.000 2.443 12 Q HA 0.210 4.550 4.340 0.000 0.000 0.232 12 Q C -0.662 175.465 176.000 0.211 0.000 1.026 12 Q CA -0.167 55.705 55.803 0.115 0.000 0.924 12 Q CB 0.634 29.423 28.738 0.085 0.000 1.256 12 Q HN 0.262 nan 8.270 nan 0.000 0.519 13 Y N 2.775 123.103 120.300 0.046 0.000 2.555 13 Y HA 0.336 4.886 4.550 0.000 0.000 0.326 13 Y C -1.780 174.146 175.900 0.042 0.000 0.984 13 Y CA -1.935 56.198 58.100 0.055 0.000 1.298 13 Y CB 0.732 39.215 38.460 0.037 0.000 1.094 13 Y HN 0.691 nan 8.280 nan 0.000 0.500 14 L N 6.622 127.830 121.223 -0.025 0.000 2.278 14 L HA 0.305 4.645 4.340 0.000 0.000 0.287 14 L C 1.277 177.960 176.870 -0.312 0.000 1.072 14 L CA 0.607 55.336 54.840 -0.185 0.000 0.819 14 L CB 0.781 42.813 42.059 -0.046 0.000 1.176 14 L HN 0.769 nan 8.230 nan 0.000 0.435 15 T N 1.148 115.412 114.554 -0.484 0.000 2.962 15 T HA -0.047 4.303 4.350 0.000 0.000 0.270 15 T C 1.226 175.860 174.700 -0.110 0.000 1.088 15 T CA 0.840 62.743 62.100 -0.328 0.000 1.127 15 T CB -0.265 68.427 68.868 -0.295 0.000 0.883 15 T HN 0.655 nan 8.240 nan 0.000 0.493 16 A N 2.124 124.872 122.820 -0.120 0.000 2.307 16 A HA 0.258 4.578 4.320 0.000 0.000 0.218 16 A C 0.865 178.379 177.584 -0.116 0.000 1.228 16 A CA -0.050 51.930 52.037 -0.095 0.000 0.857 16 A CB -0.502 18.443 19.000 -0.093 0.000 0.897 16 A HN 0.742 nan 8.150 nan 0.000 0.495 17 D N -0.582 119.744 120.400 -0.124 0.000 2.384 17 D HA 0.099 4.739 4.640 0.000 0.000 0.244 17 D C -0.269 175.837 176.300 -0.325 0.000 1.251 17 D CA -0.327 53.510 54.000 -0.273 0.000 0.961 17 D CB 0.328 40.972 40.800 -0.259 0.000 1.116 17 D HN -0.007 nan 8.370 nan 0.000 0.484 18 N N -0.363 117.962 118.700 -0.625 0.000 2.697 18 N HA 0.197 4.937 4.740 0.000 0.000 0.253 18 N C -1.996 173.257 175.510 -0.427 0.000 1.604 18 N CA -0.471 52.335 53.050 -0.405 0.000 0.772 18 N CB -0.314 38.016 38.487 -0.262 0.000 1.267 18 N HN 0.188 nan 8.380 nan 0.000 0.510 19 F N -0.038 119.925 119.950 0.022 0.000 2.572 19 F HA 0.542 5.069 4.527 0.000 0.000 0.342 19 F C 1.161 176.964 175.800 0.006 0.000 1.064 19 F CA -0.658 57.350 58.000 0.014 0.000 1.008 19 F CB 0.812 39.822 39.000 0.016 0.000 1.303 19 F HN 0.031 nan 8.300 nan 0.000 0.492 20 Q N 0.230 120.175 119.800 0.241 0.000 2.317 20 Q HA 0.627 4.967 4.340 0.000 0.000 0.229 20 Q C -0.850 175.204 176.000 0.090 0.000 0.984 20 Q CA -0.565 55.308 55.803 0.117 0.000 0.911 20 Q CB 1.591 30.375 28.738 0.078 0.000 1.217 20 Q HN 0.724 nan 8.270 nan 0.000 0.501 21 S N -0.432 115.296 115.700 0.048 0.000 2.550 21 S HA 0.591 5.061 4.470 0.000 0.000 0.270 21 S C -2.747 171.856 174.600 0.006 0.000 1.145 21 S CA -1.429 56.785 58.200 0.023 0.000 0.852 21 S CB 0.578 63.788 63.200 0.017 0.000 1.119 21 S HN 0.442 nan 8.310 nan 0.000 0.465 22 P HA 0.263 nan 4.420 nan 0.000 0.266 22 P C -0.544 176.749 177.300 -0.011 0.000 1.195 22 P CA -0.326 62.770 63.100 -0.007 0.000 0.768 22 P CB -0.007 31.686 31.700 -0.011 0.000 0.838 23 C N 2.511 121.806 119.300 -0.008 0.000 2.415 23 C HA 0.496 4.956 4.460 0.000 0.000 0.369 23 C C 1.751 176.732 174.990 -0.016 0.000 1.279 23 C CA 0.154 59.164 59.018 -0.015 0.000 1.886 23 C CB -0.749 26.987 27.740 -0.007 0.000 2.468 23 C HN 0.763 nan 8.230 nan 0.000 0.553 24 A N 5.137 127.939 122.820 -0.029 0.000 2.119 24 A HA 0.213 4.533 4.320 0.000 0.000 0.216 24 A C 0.771 178.344 177.584 -0.019 0.000 1.152 24 A CA 0.890 52.911 52.037 -0.027 0.000 0.708 24 A CB -0.135 18.842 19.000 -0.038 0.000 0.805 24 A HN 0.832 nan 8.150 nan 0.000 0.460 25 L N 1.523 122.731 121.223 -0.024 0.000 2.495 25 L HA 0.291 4.631 4.340 0.000 0.000 0.248 25 L C -2.655 174.255 176.870 0.066 0.000 1.229 25 L CA -1.818 53.030 54.840 0.014 0.000 0.942 25 L CB 1.211 43.236 42.059 -0.057 0.000 1.242 25 L HN 0.027 nan 8.230 nan 0.000 0.484 26 P HA 0.053 nan 4.420 nan 0.000 0.269 26 P C 0.291 177.647 177.300 0.094 0.000 1.209 26 P CA 0.237 63.375 63.100 0.063 0.000 0.776 26 P CB 0.591 32.315 31.700 0.040 0.000 0.876 27 E N -0.981 119.271 120.200 0.087 0.000 3.065 27 E HA -0.270 4.080 4.350 0.000 0.000 0.277 27 E C -0.027 176.636 176.600 0.105 0.000 1.008 27 E CA 0.606 57.052 56.400 0.077 0.000 0.864 27 E CB -2.120 27.605 29.700 0.042 0.000 1.439 27 E HN 0.537 nan 8.360 nan 0.000 0.445 28 F N 2.078 122.028 119.950 -0.002 0.000 2.608 28 F HA 0.037 4.564 4.527 0.000 0.000 0.380 28 F C 0.922 176.721 175.800 -0.002 0.000 1.083 28 F CA 0.193 58.192 58.000 -0.002 0.000 1.266 28 F CB 0.471 39.470 39.000 -0.002 0.000 1.076 28 F HN -0.223 nan 8.300 nan 0.000 0.574 29 D N 5.945 126.041 120.400 -0.506 0.000 2.416 29 D HA 0.139 4.779 4.640 0.000 0.000 0.240 29 D C -0.629 175.496 176.300 -0.292 0.000 1.250 29 D CA -0.075 53.725 54.000 -0.334 0.000 0.967 29 D CB 0.273 40.882 40.800 -0.319 0.000 1.059 29 D HN 0.276 nan 8.370 nan 0.000 0.512 30 V N 3.848 123.789 119.914 0.044 0.000 2.529 30 V HA 0.012 4.132 4.120 0.000 0.000 0.292 30 V C 1.085 177.220 176.094 0.068 0.000 1.028 30 V CA 0.007 62.412 62.300 0.175 0.000 1.074 30 V CB 1.013 32.950 31.823 0.191 0.000 0.958 30 V HN 0.513 nan 8.190 nan 0.000 0.481 31 T N 8.368 122.975 114.554 0.089 0.000 2.817 31 T HA 0.180 4.530 4.350 0.000 0.000 0.295 31 T C -1.753 172.973 174.700 0.044 0.000 0.958 31 T CA -0.483 61.645 62.100 0.046 0.000 1.157 31 T CB 0.454 69.353 68.868 0.052 0.000 0.898 31 T HN 0.612 nan 8.240 nan 0.000 0.536 32 P HA 0.261 nan 4.420 nan 0.000 0.270 32 P C -2.397 174.914 177.300 0.018 0.000 1.223 32 P CA -1.256 61.856 63.100 0.020 0.000 0.785 32 P CB -0.492 31.214 31.700 0.010 0.000 0.923 33 P HA 0.305 nan 4.420 nan 0.000 0.277 33 P C -0.181 177.124 177.300 0.007 0.000 1.240 33 P CA -0.213 62.894 63.100 0.011 0.000 0.798 33 P CB 0.445 32.150 31.700 0.009 0.000 0.979 34 I N -2.367 118.206 120.570 0.005 0.000 3.100 34 I HA 0.510 4.680 4.170 0.000 0.000 0.312 34 I C -0.238 175.879 176.117 0.001 0.000 1.063 34 I CA -1.004 60.297 61.300 0.002 0.000 1.031 34 I CB 1.635 39.636 38.000 0.002 0.000 1.243 34 I HN 0.007 nan 8.210 nan 0.000 0.483 35 D N 3.114 123.514 120.400 -0.001 0.000 2.619 35 D HA 0.349 4.989 4.640 0.000 0.000 0.224 35 D C -0.012 176.286 176.300 -0.003 0.000 1.133 35 D CA -0.286 53.712 54.000 -0.002 0.000 1.017 35 D CB -0.433 40.365 40.800 -0.003 0.000 1.077 35 D HN 0.412 nan 8.370 nan 0.000 0.503 36 I N 3.270 123.838 120.570 -0.003 0.000 2.618 36 I HA 0.102 4.272 4.170 0.000 0.000 0.284 36 I C -1.400 174.713 176.117 -0.006 0.000 1.146 36 I CA -1.492 59.805 61.300 -0.004 0.000 1.425 36 I CB 0.222 38.220 38.000 -0.004 0.000 1.383 36 I HN 0.185 nan 8.210 nan 0.000 0.562 37 P HA 0.134 nan 4.420 nan 0.000 0.269 37 P C 0.552 177.845 177.300 -0.011 0.000 1.215 37 P CA 0.054 63.149 63.100 -0.009 0.000 0.780 37 P CB 0.645 32.340 31.700 -0.010 0.000 0.898 38 G N 0.133 108.925 108.800 -0.013 0.000 2.171 38 G HA2 -0.237 3.723 3.960 0.000 0.000 0.238 38 G HA3 -0.237 3.723 3.960 0.000 0.000 0.238 38 G C 0.028 174.918 174.900 -0.016 0.000 1.039 38 G CA -0.034 45.056 45.100 -0.016 0.000 0.759 38 G HN 0.749 nan 8.290 nan 0.000 0.501 39 E N -0.217 119.974 120.200 -0.014 0.000 2.373 39 E HA 0.444 4.794 4.350 0.000 0.000 0.267 39 E C 0.215 176.805 176.600 -0.017 0.000 1.032 39 E CA -0.413 55.978 56.400 -0.014 0.000 0.889 39 E CB 0.802 30.495 29.700 -0.012 0.000 0.984 39 E HN 0.171 nan 8.360 nan 0.000 0.425 40 V N 5.295 125.198 119.914 -0.018 0.000 2.513 40 V HA 0.218 4.338 4.120 0.000 0.000 0.299 40 V C 0.630 176.713 176.094 -0.018 0.000 1.035 40 V CA -0.669 61.619 62.300 -0.020 0.000 0.889 40 V CB 1.700 33.509 31.823 -0.022 0.000 0.988 40 V HN 0.729 nan 8.190 nan 0.000 0.440 41 K N 1.907 122.297 120.400 -0.018 0.000 2.399 41 K HA 0.287 4.607 4.320 0.000 0.000 0.196 41 K C 0.252 176.843 176.600 -0.014 0.000 1.103 41 K CA 0.184 56.462 56.287 -0.015 0.000 0.986 41 K CB 0.530 33.022 32.500 -0.014 0.000 0.952 41 K HN 0.600 nan 8.250 nan 0.000 0.541 42 N N 0.585 119.275 118.700 -0.017 0.000 2.324 42 N HA 0.133 4.873 4.740 0.000 0.000 0.285 42 N C 0.594 176.093 175.510 -0.019 0.000 1.076 42 N CA -0.106 52.935 53.050 -0.015 0.000 0.864 42 N CB 1.368 39.844 38.487 -0.018 0.000 1.632 42 N HN -0.295 nan 8.380 nan 0.000 0.478 43 M N 1.819 121.413 119.600 -0.011 0.000 2.267 43 M HA -0.078 4.402 4.480 0.000 0.000 0.263 43 M C 1.687 177.972 176.300 -0.026 0.000 1.063 43 M CA 1.202 56.497 55.300 -0.008 0.000 1.090 43 M CB -0.565 32.054 32.600 0.032 0.000 1.392 43 M HN 0.592 nan 8.290 nan 0.000 0.422 44 M N -0.201 119.379 119.600 -0.034 0.000 2.358 44 M HA -0.142 4.338 4.480 0.000 0.000 0.264 44 M C 1.771 178.037 176.300 -0.057 0.000 1.064 44 M CA 1.217 56.493 55.300 -0.040 0.000 1.093 44 M CB -1.148 31.446 32.600 -0.011 0.000 1.401 44 M HN 0.354 nan 8.290 nan 0.000 0.440 45 E N 0.262 120.434 120.200 -0.047 0.000 2.118 45 E HA -0.173 4.177 4.350 0.000 0.000 0.195 45 E C 2.070 178.631 176.600 -0.066 0.000 0.992 45 E CA 1.023 57.392 56.400 -0.052 0.000 0.804 45 E CB -0.153 29.523 29.700 -0.041 0.000 0.741 45 E HN 0.490 nan 8.360 nan 0.000 0.458 46 L N 0.137 121.323 121.223 -0.061 0.000 2.156 46 L HA -0.046 4.294 4.340 0.000 0.000 0.208 46 L C 2.539 179.350 176.870 -0.098 0.000 1.095 46 L CA 0.728 55.529 54.840 -0.066 0.000 0.770 46 L CB -0.507 41.525 42.059 -0.046 0.000 0.914 46 L HN 0.116 nan 8.230 nan 0.000 0.439 47 A N 0.043 122.788 122.820 -0.124 0.000 2.067 47 A HA -0.156 4.164 4.320 0.000 0.000 0.219 47 A C 2.030 179.466 177.584 -0.247 0.000 1.158 47 A CA 1.153 53.064 52.037 -0.210 0.000 0.661 47 A CB -0.327 18.509 19.000 -0.275 0.000 0.801 47 A HN 0.458 nan 8.150 nan 0.000 0.452 48 E N -0.533 119.557 120.200 -0.183 0.000 2.481 48 E HA 0.103 4.453 4.350 0.000 0.000 0.195 48 E C -0.305 176.207 176.600 -0.148 0.000 1.047 48 E CA -0.132 56.166 56.400 -0.171 0.000 0.867 48 E CB 0.010 29.637 29.700 -0.122 0.000 0.858 48 E HN 0.643 nan 8.360 nan 0.000 0.513 49 I N 2.250 122.741 120.570 -0.132 0.000 2.441 49 I HA 0.033 4.203 4.170 0.000 0.000 0.287 49 I C 0.227 176.275 176.117 -0.116 0.000 1.049 49 I CA -0.590 60.642 61.300 -0.112 0.000 1.381 49 I CB 0.635 38.584 38.000 -0.085 0.000 1.409 49 I HN -0.217 nan 8.210 nan 0.000 0.523 50 D N 4.990 125.322 120.400 -0.114 0.000 2.450 50 D HA 0.117 4.757 4.640 0.000 0.000 0.247 50 D C 0.152 176.492 176.300 0.068 0.000 1.162 50 D CA 0.523 54.487 54.000 -0.061 0.000 0.879 50 D CB 0.817 41.525 40.800 -0.153 0.000 1.163 50 D HN 0.619 nan 8.370 nan 0.000 0.472 51 T N -0.370 114.246 114.554 0.103 0.000 2.907 51 T HA 0.491 4.841 4.350 0.000 0.000 0.292 51 T C 0.185 174.893 174.700 0.014 0.000 1.043 51 T CA -1.035 61.131 62.100 0.109 0.000 1.003 51 T CB 1.433 70.297 68.868 -0.007 0.000 1.084 51 T HN 0.232 nan 8.240 nan 0.000 0.483 52 M N 2.792 122.285 119.600 -0.179 0.000 2.217 52 M HA 0.361 4.841 4.480 0.000 0.000 0.352 52 M C -0.573 175.578 176.300 -0.248 0.000 1.376 52 M CA -0.471 54.491 55.300 -0.564 0.000 1.107 52 M CB 0.005 32.188 32.600 -0.695 0.000 1.723 52 M HN 0.581 nan 8.290 nan 0.000 0.461 53 I N 8.379 128.746 120.570 -0.337 0.000 2.471 53 I HA 0.158 4.328 4.170 0.000 0.000 0.286 53 I C -1.762 174.226 176.117 -0.216 0.000 1.079 53 I CA -1.799 59.269 61.300 -0.386 0.000 1.398 53 I CB 0.467 37.903 38.000 -0.939 0.000 1.403 53 I HN 0.490 nan 8.210 nan 0.000 0.530 54 P HA 0.095 nan 4.420 nan 0.000 0.226 54 P C 0.534 177.729 177.300 -0.175 0.000 1.783 54 P CA -0.061 62.841 63.100 -0.329 0.000 0.980 54 P CB -0.257 31.188 31.700 -0.424 0.000 1.967 55 F N 0.086 120.019 119.950 -0.029 0.000 2.154 55 F HA -0.170 4.357 4.527 0.000 0.000 0.301 55 F C 1.468 177.252 175.800 -0.027 0.000 1.087 55 F CA 1.572 59.572 58.000 0.001 0.000 1.274 55 F CB -0.473 38.556 39.000 0.048 0.000 1.009 55 F HN 0.126 nan 8.300 nan 0.000 0.485 56 D N 0.540 121.023 120.400 0.138 0.000 2.557 56 D HA 0.168 4.808 4.640 0.000 0.000 0.236 56 D C 0.270 176.559 176.300 -0.019 0.000 1.154 56 D CA 0.062 54.094 54.000 0.053 0.000 0.985 56 D CB -0.076 40.748 40.800 0.041 0.000 1.010 56 D HN 0.151 nan 8.370 nan 0.000 0.516 57 L N 1.998 123.209 121.223 -0.020 0.000 2.779 57 L HA 0.067 4.407 4.340 0.000 0.000 0.239 57 L C 1.138 177.988 176.870 -0.033 0.000 1.245 57 L CA -0.263 54.546 54.840 -0.051 0.000 1.064 57 L CB -0.551 41.476 42.059 -0.054 0.000 1.350 57 L HN 0.199 nan 8.230 nan 0.000 0.455 58 S N -0.490 115.197 115.700 -0.021 0.000 2.576 58 S HA 0.185 4.655 4.470 0.000 0.000 0.272 58 S C 1.581 176.166 174.600 -0.025 0.000 1.352 58 S CA 0.022 58.212 58.200 -0.016 0.000 1.021 58 S CB 1.696 64.890 63.200 -0.010 0.000 0.887 58 S HN 0.305 nan 8.310 nan 0.000 0.542 59 A N 2.297 125.105 122.820 -0.020 0.000 1.927 59 A HA -0.126 4.194 4.320 0.000 0.000 0.220 59 A C 2.414 179.984 177.584 -0.024 0.000 1.185 59 A CA 2.406 54.430 52.037 -0.022 0.000 0.639 59 A CB -1.990 17.001 19.000 -0.016 0.000 0.820 59 A HN 1.285 nan 8.150 nan 0.000 0.451 60 T N -3.545 110.997 114.554 -0.020 0.000 3.067 60 T HA 0.136 4.487 4.350 0.000 0.000 0.261 60 T C 1.603 176.289 174.700 -0.023 0.000 1.110 60 T CA 1.192 63.281 62.100 -0.019 0.000 1.113 60 T CB 0.036 68.897 68.868 -0.013 0.000 0.917 60 T HN 0.504 nan 8.240 nan 0.000 0.499 61 K N 1.178 121.560 120.400 -0.029 0.000 2.334 61 K HA 0.152 4.472 4.320 0.000 0.000 0.195 61 K C 0.832 177.393 176.600 -0.065 0.000 1.045 61 K CA 0.003 56.268 56.287 -0.037 0.000 1.004 61 K CB 0.263 32.745 32.500 -0.030 0.000 0.837 61 K HN 0.562 nan 8.250 nan 0.000 0.510 62 K N 1.454 121.811 120.400 -0.071 0.000 2.336 62 K HA 0.021 4.341 4.320 0.000 0.000 0.262 62 K C -0.119 176.421 176.600 -0.101 0.000 0.992 62 K CA -0.115 56.111 56.287 -0.101 0.000 0.927 62 K CB 0.164 32.610 32.500 -0.090 0.000 0.956 62 K HN -0.032 nan 8.250 nan 0.000 0.495 63 N N 0.101 118.723 118.700 -0.130 0.000 2.710 63 N HA -0.193 4.547 4.740 0.000 0.000 0.249 63 N C -0.843 174.626 175.510 -0.068 0.000 1.059 63 N CA 1.749 54.736 53.050 -0.104 0.000 0.720 63 N CB -1.457 36.979 38.487 -0.084 0.000 0.983 63 N HN 0.973 nan 8.380 nan 0.000 0.544 64 T N -5.066 109.441 114.554 -0.077 0.000 2.816 64 T HA 0.466 4.816 4.350 0.000 0.000 0.299 64 T C 1.270 175.964 174.700 -0.011 0.000 1.230 64 T CA -0.899 61.183 62.100 -0.030 0.000 1.007 64 T CB 1.359 70.214 68.868 -0.021 0.000 1.289 64 T HN -0.178 nan 8.240 nan 0.000 0.508 65 M N 0.652 120.286 119.600 0.058 0.000 2.267 65 M HA -0.061 4.419 4.480 0.000 0.000 0.263 65 M C 1.879 178.256 176.300 0.130 0.000 1.063 65 M CA 1.432 56.821 55.300 0.148 0.000 1.090 65 M CB -1.070 31.597 32.600 0.112 0.000 1.392 65 M HN 0.734 nan 8.290 nan 0.000 0.422 66 E N 0.434 120.661 120.200 0.045 0.000 2.204 66 E HA -0.189 4.161 4.350 0.000 0.000 0.195 66 E C 1.893 178.493 176.600 0.000 0.000 0.990 66 E CA 1.312 57.730 56.400 0.030 0.000 0.821 66 E CB -0.467 29.237 29.700 0.008 0.000 0.750 66 E HN 0.709 nan 8.360 nan 0.000 0.477 67 M N -1.463 118.076 119.600 -0.102 0.000 2.358 67 M HA -0.127 4.353 4.480 0.000 0.000 0.264 67 M C 1.212 177.395 176.300 -0.196 0.000 1.064 67 M CA 1.484 56.664 55.300 -0.199 0.000 1.093 67 M CB -0.471 31.909 32.600 -0.367 0.000 1.401 67 M HN -0.074 nan 8.290 nan 0.000 0.440 68 Y N 1.302 121.613 120.300 0.018 0.000 2.511 68 Y HA 0.268 4.818 4.550 0.000 0.000 0.279 68 Y C 0.397 176.339 175.900 0.071 0.000 1.157 68 Y CA 0.140 58.251 58.100 0.018 0.000 1.300 68 Y CB 0.051 38.492 38.460 -0.031 0.000 1.052 68 Y HN 0.236 nan 8.280 nan 0.000 0.529 69 R N 0.320 120.933 120.500 0.189 0.000 2.229 69 R HA 0.463 4.803 4.340 0.000 0.000 0.332 69 R C -1.147 175.219 176.300 0.111 0.000 0.989 69 R CA -0.512 55.673 56.100 0.141 0.000 0.842 69 R CB 1.538 31.895 30.300 0.095 0.000 1.119 69 R HN -0.190 nan 8.270 nan 0.000 0.456 70 V N 4.312 124.288 119.914 0.103 0.000 2.334 70 V HA 0.230 4.350 4.120 0.000 0.000 0.267 70 V C 0.436 176.542 176.094 0.020 0.000 1.040 70 V CA -0.619 61.698 62.300 0.028 0.000 0.866 70 V CB 0.823 32.608 31.823 -0.063 0.000 1.019 70 V HN 0.595 nan 8.190 nan 0.000 0.468 71 R N 5.221 125.731 120.500 0.016 0.000 2.347 71 R HA 0.532 4.872 4.340 0.000 0.000 0.304 71 R C -0.732 175.591 176.300 0.038 0.000 1.072 71 R CA -0.047 56.066 56.100 0.023 0.000 0.980 71 R CB 0.374 30.687 30.300 0.022 0.000 0.986 71 R HN 0.696 nan 8.270 nan 0.000 0.448 72 L N 2.538 123.801 121.223 0.067 0.000 2.304 72 L HA 0.649 4.989 4.340 0.000 0.000 0.268 72 L C -0.101 176.855 176.870 0.144 0.000 1.010 72 L CA -0.995 53.935 54.840 0.150 0.000 0.813 72 L CB 1.954 44.126 42.059 0.188 0.000 1.315 72 L HN 0.861 nan 8.230 nan 0.000 0.445 73 S N -2.030 113.778 115.700 0.181 0.000 2.625 73 S HA 0.209 4.679 4.470 0.000 0.000 0.271 73 S C -0.396 174.219 174.600 0.024 0.000 1.161 73 S CA -0.655 57.593 58.200 0.080 0.000 0.820 73 S CB 1.705 64.922 63.200 0.029 0.000 1.137 73 S HN 0.745 nan 8.310 nan 0.000 0.470 74 D N 0.673 121.074 120.400 0.003 0.000 2.338 74 D HA -0.004 4.636 4.640 0.000 0.000 0.239 74 D C 0.522 176.771 176.300 -0.085 0.000 1.095 74 D CA -0.222 53.760 54.000 -0.029 0.000 0.888 74 D CB -0.522 40.277 40.800 -0.002 0.000 0.899 74 D HN 0.750 nan 8.370 nan 0.000 0.525 75 K N 0.523 120.849 120.400 -0.123 0.000 2.397 75 K HA 0.133 4.453 4.320 0.000 0.000 0.265 75 K C -2.248 174.238 176.600 -0.191 0.000 0.982 75 K CA -1.065 55.136 56.287 -0.144 0.000 0.931 75 K CB -0.330 32.080 32.500 -0.150 0.000 0.943 75 K HN -0.137 nan 8.250 nan 0.000 0.501 76 P HA -0.060 nan 4.420 nan 0.000 0.269 76 P C -0.780 176.438 177.300 -0.137 0.000 1.215 76 P CA 0.040 63.080 63.100 -0.101 0.000 0.780 76 P CB 0.246 31.912 31.700 -0.056 0.000 0.898 77 H N 0.322 119.307 119.070 -0.142 0.000 3.094 77 H HA 0.201 4.757 4.556 0.000 0.000 0.320 77 H C -0.055 175.229 175.328 -0.073 0.000 1.000 77 H CA 1.293 57.270 56.048 -0.118 0.000 1.413 77 H CB 0.038 29.768 29.762 -0.054 0.000 1.405 77 H HN 0.303 nan 8.280 nan 0.000 0.586 78 T N 2.999 117.082 114.554 -0.785 0.000 2.900 78 T HA 0.171 4.521 4.350 0.000 0.000 0.303 78 T C 0.020 174.436 174.700 -0.474 0.000 1.142 78 T CA -0.899 60.923 62.100 -0.463 0.000 1.007 78 T CB 1.140 69.891 68.868 -0.194 0.000 1.156 78 T HN 0.651 nan 8.240 nan 0.000 0.490 79 D N 1.877 122.189 120.400 -0.145 0.000 2.328 79 D HA 0.182 4.822 4.640 0.000 0.000 0.221 79 D C -0.174 176.275 176.300 0.248 0.000 1.072 79 D CA 0.106 54.137 54.000 0.052 0.000 0.850 79 D CB 0.264 41.087 40.800 0.039 0.000 0.922 79 D HN 0.515 nan 8.370 nan 0.000 0.516 80 D N 1.612 122.109 120.400 0.163 0.000 2.341 80 D HA 0.139 4.779 4.640 0.000 0.000 0.245 80 D C -2.159 174.168 176.300 0.045 0.000 1.106 80 D CA -1.428 52.666 54.000 0.156 0.000 0.905 80 D CB 0.912 41.740 40.800 0.047 0.000 1.202 80 D HN -0.004 nan 8.370 nan 0.000 0.426 81 P HA 0.087 nan 4.420 nan 0.000 0.265 81 P C 0.882 177.924 177.300 -0.429 0.000 1.193 81 P CA 0.010 62.668 63.100 -0.736 0.000 0.765 81 P CB 0.848 32.191 31.700 -0.596 0.000 0.823 82 I N 1.937 122.198 120.570 -0.516 0.000 2.333 82 I HA -0.095 4.075 4.170 0.000 0.000 0.246 82 I C 0.908 176.841 176.117 -0.307 0.000 1.106 82 I CA 1.301 62.386 61.300 -0.359 0.000 1.411 82 I CB -0.198 37.519 38.000 -0.472 0.000 1.082 82 I HN 0.318 nan 8.210 nan 0.000 0.420 83 L N -2.760 118.246 121.223 -0.361 0.000 2.518 83 L HA 0.624 4.964 4.340 0.000 0.000 0.257 83 L C -1.347 175.404 176.870 -0.199 0.000 0.980 83 L CA -0.840 53.853 54.840 -0.245 0.000 0.837 83 L CB 1.683 43.563 42.059 -0.299 0.000 1.410 83 L HN -0.276 nan 8.230 nan 0.000 0.410 84 C N 2.095 121.351 119.300 -0.073 0.000 2.563 84 C HA 0.869 5.329 4.460 0.000 0.000 0.314 84 C C -0.598 174.447 174.990 0.092 0.000 1.199 84 C CA -0.604 58.412 59.018 -0.003 0.000 1.564 84 C CB 1.450 29.189 27.740 -0.002 0.000 2.173 84 C HN 0.891 nan 8.230 nan 0.000 0.485 85 L N 2.024 123.331 121.223 0.140 0.000 2.493 85 L HA 0.441 4.781 4.340 0.000 0.000 0.265 85 L C -0.504 176.483 176.870 0.195 0.000 0.954 85 L CA 0.187 55.128 54.840 0.169 0.000 0.844 85 L CB 2.273 44.435 42.059 0.172 0.000 1.302 85 L HN 0.741 nan 8.230 nan 0.000 0.405 86 S N 3.462 119.272 115.700 0.183 0.000 2.513 86 S HA 0.292 4.762 4.470 0.000 0.000 0.276 86 S C -0.039 174.638 174.600 0.128 0.000 1.254 86 S CA -0.412 57.885 58.200 0.161 0.000 1.053 86 S CB 1.141 64.432 63.200 0.151 0.000 0.958 86 S HN 0.441 nan 8.310 nan 0.000 0.491 87 L N 4.745 126.036 121.223 0.114 0.000 2.376 87 L HA 0.228 4.568 4.340 0.000 0.000 0.250 87 L C -0.240 176.746 176.870 0.193 0.000 1.335 87 L CA 0.567 55.510 54.840 0.171 0.000 1.214 87 L CB -0.793 41.399 42.059 0.222 0.000 1.395 87 L HN 0.481 nan 8.230 nan 0.000 0.424 88 S N 4.411 120.199 115.700 0.147 0.000 2.130 88 S HA 0.328 4.798 4.470 0.000 0.000 0.165 88 S C -1.751 172.877 174.600 0.046 0.000 1.677 88 S CA -0.710 57.581 58.200 0.152 0.000 1.227 88 S CB 0.749 64.033 63.200 0.141 0.000 1.115 88 S HN 0.370 nan 8.310 nan 0.000 0.452 89 P HA -0.093 nan 4.420 nan 0.000 0.218 89 P C 1.141 178.347 177.300 -0.157 0.000 1.148 89 P CA 0.969 63.933 63.100 -0.225 0.000 0.822 89 P CB 0.215 31.584 31.700 -0.551 0.000 0.784 90 A N -0.534 122.220 122.820 -0.111 0.000 2.044 90 A HA 0.035 4.355 4.320 0.000 0.000 0.213 90 A C 2.166 179.762 177.584 0.022 0.000 1.169 90 A CA 1.350 53.361 52.037 -0.043 0.000 0.724 90 A CB -0.722 18.279 19.000 0.002 0.000 0.840 90 A HN 0.324 nan 8.150 nan 0.000 0.463 91 S N -0.937 114.799 115.700 0.061 0.000 2.499 91 S HA 0.052 4.522 4.470 0.000 0.000 0.225 91 S C 0.585 175.235 174.600 0.083 0.000 1.050 91 S CA 0.130 58.381 58.200 0.085 0.000 0.928 91 S CB -0.382 62.881 63.200 0.104 0.000 0.803 91 S HN 0.459 nan 8.310 nan 0.000 0.506 92 D N 3.902 124.349 120.400 0.078 0.000 2.450 92 D HA 0.111 4.751 4.640 0.000 0.000 0.247 92 D C -1.562 174.780 176.300 0.071 0.000 1.162 92 D CA -1.417 52.630 54.000 0.078 0.000 0.879 92 D CB 1.447 42.297 40.800 0.085 0.000 1.163 92 D HN 0.030 nan 8.370 nan 0.000 0.472 93 P HA -0.139 nan 4.420 nan 0.000 0.217 93 P C 1.063 178.392 177.300 0.047 0.000 1.148 93 P CA 1.178 64.317 63.100 0.065 0.000 0.828 93 P CB 0.215 31.935 31.700 0.033 0.000 0.783 94 R N -1.098 119.415 120.500 0.022 0.000 2.153 94 R HA 0.108 4.448 4.340 0.000 0.000 0.218 94 R C 2.182 178.447 176.300 -0.057 0.000 1.072 94 R CA 0.812 56.891 56.100 -0.034 0.000 0.990 94 R CB -0.419 29.864 30.300 -0.029 0.000 0.889 94 R HN 0.253 nan 8.270 nan 0.000 0.452 95 L N -0.576 120.642 121.223 -0.009 0.000 2.575 95 L HA 0.094 4.434 4.340 0.000 0.000 0.228 95 L C 2.086 178.947 176.870 -0.016 0.000 1.075 95 L CA 0.234 55.058 54.840 -0.028 0.000 0.867 95 L CB 0.044 42.097 42.059 -0.010 0.000 1.097 95 L HN 0.154 nan 8.230 nan 0.000 0.485 96 S N -1.152 114.565 115.700 0.029 0.000 2.419 96 S HA -0.194 4.276 4.470 0.000 0.000 0.235 96 S C 1.533 176.074 174.600 -0.098 0.000 1.019 96 S CA 1.018 59.224 58.200 0.009 0.000 0.982 96 S CB -0.477 62.766 63.200 0.071 0.000 0.789 96 S HN 0.485 nan 8.310 nan 0.000 0.490 97 H N 1.719 120.819 119.070 0.050 0.000 2.594 97 H HA 0.227 4.784 4.556 0.000 0.000 0.279 97 H C 0.635 175.982 175.328 0.031 0.000 1.042 97 H CA 0.580 56.663 56.048 0.058 0.000 1.177 97 H CB 0.213 29.971 29.762 -0.006 0.000 1.524 97 H HN 0.618 nan 8.280 nan 0.000 0.537 98 T N -1.863 112.722 114.554 0.052 0.000 2.813 98 T HA -0.000 4.350 4.350 0.000 0.000 0.297 98 T C 1.609 176.298 174.700 -0.018 0.000 1.036 98 T CA -0.481 61.618 62.100 -0.001 0.000 1.044 98 T CB 1.437 70.260 68.868 -0.075 0.000 0.993 98 T HN -0.010 nan 8.240 nan 0.000 0.535 99 M N 1.078 120.661 119.600 -0.029 0.000 2.108 99 M HA -0.005 4.475 4.480 0.000 0.000 0.261 99 M C 1.812 178.071 176.300 -0.068 0.000 1.066 99 M CA 1.421 56.701 55.300 -0.032 0.000 1.107 99 M CB -1.321 31.255 32.600 -0.039 0.000 1.356 99 M HN 0.749 nan 8.290 nan 0.000 0.406 100 L N -0.143 121.001 121.223 -0.132 0.000 2.012 100 L HA -0.032 4.308 4.340 0.000 0.000 0.210 100 L C 2.209 178.991 176.870 -0.146 0.000 1.073 100 L CA 2.444 57.168 54.840 -0.194 0.000 0.748 100 L CB -1.503 40.371 42.059 -0.308 0.000 0.891 100 L HN 0.394 nan 8.230 nan 0.000 0.431 101 G N -1.266 107.456 108.800 -0.130 0.000 2.418 101 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 101 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 101 G C 1.441 176.274 174.900 -0.112 0.000 1.158 101 G CA 0.685 45.717 45.100 -0.113 0.000 0.771 101 G HN 0.439 nan 8.290 nan 0.000 0.545 102 E N 0.436 120.589 120.200 -0.078 0.000 2.051 102 E HA -0.085 4.265 4.350 0.000 0.000 0.192 102 E C 2.598 179.219 176.600 0.034 0.000 0.991 102 E CA 0.635 56.996 56.400 -0.065 0.000 0.799 102 E CB -0.269 29.451 29.700 0.033 0.000 0.748 102 E HN 0.509 nan 8.360 nan 0.000 0.449 103 I N 0.551 121.174 120.570 0.088 0.000 2.226 103 I HA -0.265 3.905 4.170 0.000 0.000 0.245 103 I C 2.224 178.497 176.117 0.259 0.000 1.100 103 I CA 0.526 61.948 61.300 0.204 0.000 1.374 103 I CB -0.111 37.950 38.000 0.103 0.000 1.057 103 I HN 0.046 nan 8.210 nan 0.000 0.413 104 L N 0.500 121.796 121.223 0.123 0.000 2.261 104 L HA -0.196 4.144 4.340 0.000 0.000 0.216 104 L C 1.838 178.763 176.870 0.092 0.000 1.114 104 L CA 1.608 56.536 54.840 0.147 0.000 0.777 104 L CB -0.839 41.242 42.059 0.036 0.000 0.910 104 L HN 0.294 nan 8.230 nan 0.000 0.440 105 N N -1.753 116.892 118.700 -0.091 0.000 2.449 105 N HA -0.072 4.668 4.740 0.000 0.000 0.191 105 N C 0.561 175.844 175.510 -0.377 0.000 1.161 105 N CA 0.445 53.319 53.050 -0.294 0.000 0.863 105 N CB 0.198 38.288 38.487 -0.661 0.000 0.980 105 N HN 0.394 nan 8.380 nan 0.000 0.458 106 Y N -0.960 119.288 120.300 -0.086 0.000 2.458 106 Y HA 0.225 4.776 4.550 0.000 0.000 0.256 106 Y C -0.323 175.286 175.900 -0.486 0.000 1.159 106 Y CA -0.122 57.836 58.100 -0.237 0.000 1.261 106 Y CB 0.249 38.574 38.460 -0.226 0.000 1.119 106 Y HN -0.077 nan 8.280 nan 0.000 0.524 107 Y N -1.781 118.563 120.300 0.073 0.000 2.545 107 Y HA 0.265 4.815 4.550 0.000 0.000 0.348 107 Y C 1.238 177.136 175.900 -0.003 0.000 1.002 107 Y CA -1.005 57.117 58.100 0.036 0.000 1.039 107 Y CB 1.759 40.268 38.460 0.082 0.000 1.271 107 Y HN -0.233 nan 8.280 nan 0.000 0.467 108 T N -1.026 113.553 114.554 0.042 0.000 3.035 108 T HA 0.057 4.407 4.350 0.000 0.000 0.259 108 T C -0.192 174.537 174.700 0.048 0.000 1.078 108 T CA 0.848 62.902 62.100 -0.078 0.000 1.132 108 T CB -0.211 68.444 68.868 -0.355 0.000 0.900 108 T HN 0.523 nan 8.240 nan 0.000 0.480 109 H N 0.016 119.186 119.070 0.168 0.000 2.637 109 H HA 0.490 5.046 4.556 0.000 0.000 0.363 109 H C -0.928 174.602 175.328 0.336 0.000 1.131 109 H CA -1.465 54.681 56.048 0.163 0.000 1.183 109 H CB 1.669 31.359 29.762 -0.119 0.000 1.637 109 H HN 0.331 nan 8.280 nan 0.000 0.531 110 W N 1.578 123.093 121.300 0.359 0.000 2.882 110 W HA 0.845 5.505 4.660 0.000 0.000 0.345 110 W C -1.897 174.494 176.519 -0.213 0.000 1.125 110 W CA -1.321 56.085 57.345 0.101 0.000 1.167 110 W CB 1.370 30.861 29.460 0.052 0.000 1.431 110 W HN 0.719 nan 8.180 nan 0.000 0.543 111 A N 1.766 124.130 122.820 -0.760 0.000 2.566 111 A HA 0.865 5.185 4.320 0.000 0.000 0.297 111 A C -0.323 176.338 177.584 -1.539 0.000 1.059 111 A CA 0.014 51.068 52.037 -1.638 0.000 0.691 111 A CB 1.022 18.800 19.000 -2.037 0.000 1.282 111 A HN 2.203 nan 8.150 nan 0.000 0.401 112 G N -0.177 107.769 108.800 -1.422 0.000 2.353 112 G HA2 0.512 4.472 3.960 0.000 0.000 0.424 112 G HA3 0.512 4.472 3.960 0.000 0.000 0.424 112 G C -0.578 174.474 174.900 0.252 0.000 1.320 112 G CA -0.201 44.580 45.100 -0.532 0.000 0.995 112 G HN 1.487 nan 8.290 nan 0.000 0.580 113 S N -0.527 115.358 115.700 0.308 0.000 2.578 113 S HA 0.787 5.257 4.470 0.000 0.000 0.283 113 S C 0.215 174.987 174.600 0.286 0.000 1.195 113 S CA -0.486 57.911 58.200 0.328 0.000 1.050 113 S CB 1.301 64.623 63.200 0.204 0.000 1.012 113 S HN 0.629 nan 8.310 nan 0.000 0.511 114 L N 2.206 123.537 121.223 0.180 0.000 2.303 114 L HA 0.661 5.001 4.340 0.000 0.000 0.266 114 L C -0.283 176.535 176.870 -0.087 0.000 1.011 114 L CA -0.866 53.953 54.840 -0.034 0.000 0.818 114 L CB 1.487 43.491 42.059 -0.091 0.000 1.326 114 L HN 0.618 nan 8.230 nan 0.000 0.435 115 K N 0.725 120.972 120.400 -0.254 0.000 2.513 115 K HA 0.548 4.868 4.320 0.000 0.000 0.251 115 K C -1.720 174.669 176.600 -0.351 0.000 0.939 115 K CA -0.568 55.620 56.287 -0.164 0.000 0.793 115 K CB 1.786 34.233 32.500 -0.088 0.000 1.241 115 K HN 0.144 nan 8.250 nan 0.000 0.431 116 F N 1.403 121.324 119.950 -0.049 0.000 2.404 116 F HA 0.296 4.823 4.527 0.000 0.000 0.354 116 F C 0.099 175.799 175.800 -0.166 0.000 1.122 116 F CA -0.333 57.594 58.000 -0.122 0.000 1.080 116 F CB 2.154 41.125 39.000 -0.049 0.000 1.131 116 F HN 0.425 nan 8.300 nan 0.000 0.471 117 T N 4.601 119.090 114.554 -0.107 0.000 2.779 117 T HA 0.515 4.865 4.350 0.000 0.000 0.280 117 T C -0.791 173.808 174.700 -0.168 0.000 0.987 117 T CA -0.435 61.607 62.100 -0.097 0.000 0.966 117 T CB 0.428 69.249 68.868 -0.079 0.000 0.933 117 T HN 0.134 nan 8.240 nan 0.000 0.442 118 F N 2.582 122.521 119.950 -0.018 0.000 2.436 118 F HA 0.603 5.130 4.527 0.000 0.000 0.340 118 F C -0.099 175.725 175.800 0.039 0.000 1.113 118 F CA -1.187 56.838 58.000 0.041 0.000 1.022 118 F CB 1.298 40.263 39.000 -0.058 0.000 1.128 118 F HN 0.280 nan 8.300 nan 0.000 0.466 119 L N 4.850 126.369 121.223 0.493 0.000 2.287 119 L HA 0.489 4.829 4.340 0.000 0.000 0.287 119 L C -1.244 175.990 176.870 0.607 0.000 1.022 119 L CA -0.536 54.597 54.840 0.487 0.000 0.814 119 L CB 0.615 42.925 42.059 0.418 0.000 1.217 119 L HN 0.478 nan 8.230 nan 0.000 0.420 120 F N 5.483 125.744 119.950 0.517 0.000 2.421 120 F HA 0.289 4.816 4.527 0.000 0.000 0.358 120 F C 0.503 176.431 175.800 0.213 0.000 1.115 120 F CA -0.219 57.986 58.000 0.342 0.000 1.160 120 F CB 0.630 39.775 39.000 0.241 0.000 1.123 120 F HN 0.563 nan 8.300 nan 0.000 0.508 121 C N 5.635 124.736 119.300 -0.333 0.000 2.668 121 C HA 0.394 4.854 4.460 0.000 0.000 0.301 121 C C 1.409 176.108 174.990 -0.485 0.000 1.351 121 C CA -0.303 58.549 59.018 -0.277 0.000 1.757 121 C CB -1.514 26.171 27.740 -0.093 0.000 2.179 121 C HN 1.010 nan 8.230 nan 0.000 0.586 122 G N 1.247 109.363 108.800 -1.140 0.000 2.588 122 G HA2 0.413 4.373 3.960 0.000 0.000 0.278 122 G HA3 0.413 4.373 3.960 0.000 0.000 0.278 122 G C 0.264 175.069 174.900 -0.160 0.000 1.307 122 G CA 0.081 44.776 45.100 -0.674 0.000 1.016 122 G HN 0.547 nan 8.290 nan 0.000 0.503 123 S N -1.063 114.646 115.700 0.014 0.000 2.614 123 S HA 0.156 4.627 4.470 0.000 0.000 0.265 123 S C 1.444 176.139 174.600 0.158 0.000 1.303 123 S CA -0.310 57.936 58.200 0.077 0.000 1.000 123 S CB 1.174 64.409 63.200 0.060 0.000 0.935 123 S HN 0.378 nan 8.310 nan 0.000 0.551 124 M N 0.883 120.554 119.600 0.118 0.000 2.202 124 M HA 0.040 4.520 4.480 0.000 0.000 0.262 124 M C 1.617 177.975 176.300 0.096 0.000 1.063 124 M CA 1.531 56.900 55.300 0.116 0.000 1.097 124 M CB -1.023 31.624 32.600 0.079 0.000 1.382 124 M HN 0.700 nan 8.290 nan 0.000 0.413 125 M N -0.506 119.144 119.600 0.082 0.000 2.476 125 M HA 0.132 4.612 4.480 0.000 0.000 0.262 125 M C 0.693 177.034 176.300 0.069 0.000 1.079 125 M CA 0.400 55.737 55.300 0.062 0.000 1.104 125 M CB -1.660 30.968 32.600 0.048 0.000 1.409 125 M HN 0.200 nan 8.290 nan 0.000 0.467 126 A N 1.316 124.209 122.820 0.122 0.000 2.401 126 A HA 0.421 4.741 4.320 0.000 0.000 0.259 126 A C 0.685 178.285 177.584 0.026 0.000 1.103 126 A CA -0.158 51.960 52.037 0.135 0.000 0.789 126 A CB 0.021 19.216 19.000 0.325 0.000 1.035 126 A HN 0.465 nan 8.150 nan 0.000 0.491 127 T N -0.545 113.979 114.554 -0.049 0.000 2.926 127 T HA 0.902 5.252 4.350 0.000 0.000 0.289 127 T C -0.097 174.475 174.700 -0.214 0.000 1.054 127 T CA -0.206 61.800 62.100 -0.156 0.000 1.015 127 T CB 1.927 70.738 68.868 -0.095 0.000 1.167 127 T HN 2.240 nan 8.240 nan 0.000 0.526 128 G N 0.444 109.078 108.800 -0.276 0.000 2.361 128 G HA2 0.464 4.424 3.960 0.000 0.000 0.299 128 G HA3 0.464 4.424 3.960 0.000 0.000 0.299 128 G C -2.114 172.610 174.900 -0.294 0.000 1.544 128 G CA -1.073 43.882 45.100 -0.242 0.000 0.860 128 G HN 0.769 nan 8.290 nan 0.000 0.610 129 K N 0.666 120.966 120.400 -0.167 0.000 2.323 129 K HA 0.682 5.003 4.320 0.000 0.000 0.259 129 K C -0.450 176.101 176.600 -0.081 0.000 0.947 129 K CA -0.599 55.602 56.287 -0.144 0.000 0.819 129 K CB 2.207 34.676 32.500 -0.052 0.000 1.109 129 K HN 0.362 nan 8.250 nan 0.000 0.429 130 L N 3.207 124.360 121.223 -0.117 0.000 2.319 130 L HA 0.616 4.956 4.340 0.000 0.000 0.267 130 L C -0.842 176.091 176.870 0.105 0.000 1.011 130 L CA -1.296 53.523 54.840 -0.035 0.000 0.818 130 L CB 1.625 43.597 42.059 -0.144 0.000 1.316 130 L HN 0.464 nan 8.230 nan 0.000 0.432 131 L N 1.754 123.053 121.223 0.126 0.000 2.349 131 L HA 0.605 4.945 4.340 0.000 0.000 0.278 131 L C -1.218 175.760 176.870 0.180 0.000 0.996 131 L CA -0.531 54.418 54.840 0.181 0.000 0.825 131 L CB 1.807 43.956 42.059 0.151 0.000 1.243 131 L HN 0.273 nan 8.230 nan 0.000 0.412 132 V N 4.037 124.063 119.914 0.187 0.000 2.370 132 V HA 0.500 4.620 4.120 0.000 0.000 0.283 132 V C 0.035 176.271 176.094 0.238 0.000 1.023 132 V CA -0.283 62.106 62.300 0.148 0.000 0.857 132 V CB 1.395 33.287 31.823 0.115 0.000 0.985 132 V HN 0.804 nan 8.190 nan 0.000 0.443 133 S N 4.170 120.013 115.700 0.238 0.000 2.532 133 S HA 0.758 5.228 4.470 0.000 0.000 0.301 133 S C -1.579 173.205 174.600 0.307 0.000 1.083 133 S CA -0.476 57.886 58.200 0.270 0.000 1.025 133 S CB 1.449 64.781 63.200 0.220 0.000 1.056 133 S HN 0.657 nan 8.310 nan 0.000 0.494 134 Y N 2.603 123.001 120.300 0.163 0.000 2.346 134 Y HA 0.664 5.214 4.550 0.000 0.000 0.332 134 Y C -0.774 175.212 175.900 0.143 0.000 0.985 134 Y CA -1.074 57.113 58.100 0.145 0.000 1.112 134 Y CB 1.281 39.828 38.460 0.144 0.000 1.170 134 Y HN 0.783 nan 8.280 nan 0.000 0.447 135 A N 8.971 131.593 122.820 -0.330 0.000 2.277 135 A HA 0.660 4.980 4.320 0.000 0.000 0.318 135 A C -2.825 174.401 177.584 -0.596 0.000 1.339 135 A CA -1.937 49.886 52.037 -0.356 0.000 0.875 135 A CB 0.042 19.057 19.000 0.025 0.000 1.158 135 A HN 0.541 nan 8.150 nan 0.000 0.514 136 P HA 0.123 nan 4.420 nan 0.000 0.266 136 P C -2.363 174.831 177.300 -0.178 0.000 1.186 136 P CA -0.472 62.381 63.100 -0.412 0.000 0.767 136 P CB -0.317 31.221 31.700 -0.271 0.000 0.820 137 P HA 0.098 nan 4.420 nan 0.000 0.272 137 P C 0.987 178.291 177.300 0.007 0.000 1.248 137 P CA 0.613 63.666 63.100 -0.078 0.000 0.799 137 P CB 0.055 31.681 31.700 -0.123 0.000 0.997 138 G N -2.043 106.803 108.800 0.077 0.000 2.218 138 G HA2 0.040 4.001 3.960 0.000 0.000 0.216 138 G HA3 0.040 4.001 3.960 0.000 0.000 0.216 138 G C 0.172 175.106 174.900 0.057 0.000 0.994 138 G CA 0.205 45.334 45.100 0.047 0.000 0.637 138 G HN 0.882 nan 8.290 nan 0.000 0.505 139 A N -0.266 122.604 122.820 0.084 0.000 2.389 139 A HA 0.700 5.020 4.320 0.000 0.000 0.293 139 A C -0.467 177.132 177.584 0.025 0.000 1.186 139 A CA -0.206 51.856 52.037 0.042 0.000 0.828 139 A CB 0.703 19.713 19.000 0.017 0.000 1.369 139 A HN 0.123 nan 8.150 nan 0.000 0.446 140 D N 2.137 122.521 120.400 -0.028 0.000 2.520 140 D HA 0.201 4.841 4.640 0.000 0.000 0.243 140 D C -2.089 174.090 176.300 -0.202 0.000 1.160 140 D CA 0.155 54.102 54.000 -0.088 0.000 0.877 140 D CB 0.224 40.983 40.800 -0.068 0.000 1.150 140 D HN 0.127 nan 8.370 nan 0.000 0.494 141 P HA 0.086 nan 4.420 nan 0.000 0.263 141 P C -2.428 174.661 177.300 -0.352 0.000 1.195 141 P CA -0.971 61.628 63.100 -0.834 0.000 0.762 141 P CB -0.374 30.616 31.700 -1.184 0.000 0.799 142 P HA 0.039 nan 4.420 nan 0.000 0.264 142 P C 0.465 177.796 177.300 0.052 0.000 1.193 142 P CA 0.325 63.410 63.100 -0.025 0.000 0.763 142 P CB 0.483 32.222 31.700 0.064 0.000 0.810 143 K N 1.439 121.880 120.400 0.069 0.000 2.440 143 K HA 0.205 4.525 4.320 0.000 0.000 0.207 143 K C 0.244 176.973 176.600 0.215 0.000 1.112 143 K CA 0.367 56.722 56.287 0.114 0.000 1.036 143 K CB 0.818 33.336 32.500 0.030 0.000 0.935 143 K HN 0.400 nan 8.250 nan 0.000 0.564 144 K N 0.445 120.943 120.400 0.164 0.000 2.498 144 K HA 0.290 4.610 4.320 0.000 0.000 0.254 144 K C 0.544 176.909 176.600 -0.392 0.000 0.933 144 K CA -0.491 55.827 56.287 0.053 0.000 0.806 144 K CB 2.525 35.014 32.500 -0.018 0.000 1.301 144 K HN -0.201 nan 8.250 nan 0.000 0.432 145 R N 1.745 121.787 120.500 -0.764 0.000 2.133 145 R HA -0.227 4.113 4.340 0.000 0.000 0.247 145 R C 1.691 177.653 176.300 -0.563 0.000 1.151 145 R CA 2.122 57.556 56.100 -1.111 0.000 0.971 145 R CB 0.082 30.043 30.300 -0.564 0.000 0.866 145 R HN 0.533 nan 8.270 nan 0.000 0.447 146 K N 0.073 120.287 120.400 -0.310 0.000 2.044 146 K HA -0.217 4.103 4.320 0.000 0.000 0.210 146 K C 1.880 178.366 176.600 -0.191 0.000 1.049 146 K CA 2.143 58.311 56.287 -0.198 0.000 0.927 146 K CB 0.016 32.445 32.500 -0.119 0.000 0.713 146 K HN 0.110 nan 8.250 nan 0.000 0.443 147 E N -0.038 120.054 120.200 -0.180 0.000 2.028 147 E HA -0.100 4.250 4.350 0.000 0.000 0.191 147 E C 1.795 178.299 176.600 -0.159 0.000 0.988 147 E CA 1.370 57.689 56.400 -0.134 0.000 0.799 147 E CB -0.329 29.316 29.700 -0.092 0.000 0.755 147 E HN 0.408 nan 8.360 nan 0.000 0.447 148 A N 1.341 124.021 122.820 -0.233 0.000 1.948 148 A HA -0.258 4.062 4.320 0.000 0.000 0.220 148 A C 2.213 179.645 177.584 -0.254 0.000 1.177 148 A CA 2.052 53.971 52.037 -0.197 0.000 0.636 148 A CB -0.747 18.074 19.000 -0.299 0.000 0.815 148 A HN 0.415 nan 8.150 nan 0.000 0.449 149 M N -0.459 118.914 119.600 -0.379 0.000 2.144 149 M HA -0.149 4.331 4.480 0.000 0.000 0.260 149 M C 1.634 177.746 176.300 -0.313 0.000 1.067 149 M CA 1.902 56.898 55.300 -0.506 0.000 1.095 149 M CB -0.408 31.979 32.600 -0.356 0.000 1.365 149 M HN 0.381 nan 8.290 nan 0.000 0.406 150 L N 0.433 121.566 121.223 -0.149 0.000 2.456 150 L HA 0.019 4.359 4.340 0.000 0.000 0.224 150 L C 1.564 178.439 176.870 0.008 0.000 1.148 150 L CA 0.338 55.149 54.840 -0.049 0.000 0.825 150 L CB -0.813 41.215 42.059 -0.052 0.000 0.937 150 L HN 0.459 nan 8.230 nan 0.000 0.450 151 G N -1.356 107.454 108.800 0.016 0.000 2.857 151 G HA2 0.249 4.209 3.960 0.000 0.000 0.217 151 G HA3 0.249 4.209 3.960 0.000 0.000 0.217 151 G C -0.553 174.461 174.900 0.189 0.000 1.357 151 G CA -0.326 44.804 45.100 0.050 0.000 1.033 151 G HN -0.110 nan 8.290 nan 0.000 0.571 152 T N 1.413 116.057 114.554 0.150 0.000 2.799 152 T HA 0.423 4.773 4.350 0.000 0.000 0.296 152 T C -0.164 174.732 174.700 0.326 0.000 0.947 152 T CA 0.352 62.588 62.100 0.226 0.000 1.141 152 T CB -0.206 68.837 68.868 0.291 0.000 0.891 152 T HN 0.684 nan 8.240 nan 0.000 0.533 153 H N 0.020 119.165 119.070 0.124 0.000 2.990 153 H HA 0.685 5.241 4.556 0.000 0.000 0.336 153 H C -1.894 173.505 175.328 0.117 0.000 1.306 153 H CA -1.146 54.979 56.048 0.129 0.000 1.118 153 H CB 0.777 30.599 29.762 0.099 0.000 1.856 153 H HN 0.318 nan 8.280 nan 0.000 0.538 154 V N 1.952 121.979 119.914 0.189 0.000 2.577 154 V HA 0.292 4.412 4.120 0.000 0.000 0.303 154 V C 0.085 176.309 176.094 0.217 0.000 1.042 154 V CA -0.630 61.746 62.300 0.127 0.000 0.872 154 V CB 1.793 33.693 31.823 0.129 0.000 0.998 154 V HN 0.600 nan 8.190 nan 0.000 0.423 155 I N 4.594 125.278 120.570 0.190 0.000 2.291 155 I HA 0.222 4.392 4.170 0.000 0.000 0.292 155 I C -0.614 175.649 176.117 0.242 0.000 1.064 155 I CA -0.073 61.353 61.300 0.209 0.000 1.269 155 I CB 0.580 38.677 38.000 0.162 0.000 1.418 155 I HN 0.677 nan 8.210 nan 0.000 0.485 156 W N 8.249 129.574 121.300 0.041 0.000 2.388 156 W HA 0.233 4.893 4.660 0.000 0.000 0.308 156 W C -0.338 176.179 176.519 -0.005 0.000 1.263 156 W CA -0.931 56.428 57.345 0.024 0.000 1.286 156 W CB 0.487 29.959 29.460 0.020 0.000 1.294 156 W HN 0.385 nan 8.180 nan 0.000 0.493 157 D N 5.870 126.409 120.400 0.231 0.000 2.329 157 D HA 0.246 4.886 4.640 0.000 0.000 0.232 157 D C -0.286 175.920 176.300 -0.155 0.000 1.088 157 D CA -0.314 53.662 54.000 -0.041 0.000 0.835 157 D CB 0.540 41.358 40.800 0.030 0.000 1.078 157 D HN 0.287 nan 8.370 nan 0.000 0.495 158 I N 3.550 123.836 120.570 -0.473 0.000 2.533 158 I HA 0.435 4.605 4.170 0.000 0.000 0.284 158 I C 1.345 177.341 176.117 -0.202 0.000 1.109 158 I CA 0.716 61.729 61.300 -0.477 0.000 1.412 158 I CB 0.841 38.285 38.000 -0.927 0.000 1.396 158 I HN 0.542 nan 8.210 nan 0.000 0.543 159 G N 4.455 113.227 108.800 -0.047 0.000 2.529 159 G HA2 0.219 4.179 3.960 0.000 0.000 0.238 159 G HA3 0.219 4.179 3.960 0.000 0.000 0.238 159 G C 0.351 175.297 174.900 0.077 0.000 1.207 159 G CA -0.695 44.411 45.100 0.011 0.000 0.928 159 G HN 0.369 nan 8.290 nan 0.000 0.495 160 L N 0.329 121.596 121.223 0.073 0.000 2.012 160 L HA -0.030 4.310 4.340 0.000 0.000 0.210 160 L C 0.950 177.882 176.870 0.104 0.000 1.073 160 L CA 1.046 55.935 54.840 0.082 0.000 0.748 160 L CB -0.518 41.578 42.059 0.061 0.000 0.891 160 L HN 0.330 nan 8.230 nan 0.000 0.431 161 Q N 0.830 120.696 119.800 0.110 0.000 2.325 161 Q HA 0.011 4.351 4.340 0.000 0.000 0.256 161 Q C 1.439 177.557 176.000 0.197 0.000 1.142 161 Q CA 0.409 56.286 55.803 0.123 0.000 0.902 161 Q CB 0.888 29.690 28.738 0.106 0.000 1.350 161 Q HN 0.344 nan 8.270 nan 0.000 0.449 162 S N 1.169 116.985 115.700 0.193 0.000 2.400 162 S HA -0.088 4.382 4.470 0.000 0.000 0.232 162 S C 0.703 175.545 174.600 0.402 0.000 1.025 162 S CA 0.764 59.136 58.200 0.287 0.000 0.993 162 S CB 0.222 63.558 63.200 0.227 0.000 0.808 162 S HN 0.416 nan 8.310 nan 0.000 0.478 163 S N -0.556 115.282 115.700 0.231 0.000 2.638 163 S HA 0.709 5.179 4.470 0.000 0.000 0.302 163 S C -0.809 173.689 174.600 -0.169 0.000 1.096 163 S CA -0.827 57.422 58.200 0.080 0.000 0.953 163 S CB 1.637 64.844 63.200 0.012 0.000 1.107 163 S HN 0.520 nan 8.310 nan 0.000 0.503 164 C N 1.840 120.797 119.300 -0.571 0.000 2.609 164 C HA 0.758 5.218 4.460 0.000 0.000 0.313 164 C C -0.504 174.297 174.990 -0.314 0.000 1.175 164 C CA -0.140 58.505 59.018 -0.621 0.000 1.434 164 C CB 0.724 27.630 27.740 -1.390 0.000 2.005 164 C HN 0.918 nan 8.230 nan 0.000 0.471 165 T N 6.431 120.899 114.554 -0.143 0.000 2.771 165 T HA 0.426 4.777 4.350 0.000 0.000 0.281 165 T C -0.414 174.313 174.700 0.044 0.000 0.982 165 T CA -0.155 61.927 62.100 -0.031 0.000 0.978 165 T CB 1.153 70.000 68.868 -0.036 0.000 0.930 165 T HN 0.781 nan 8.240 nan 0.000 0.447 166 M N 4.391 124.077 119.600 0.144 0.000 2.205 166 M HA 0.502 4.982 4.480 0.000 0.000 0.344 166 M C -1.287 175.127 176.300 0.189 0.000 1.085 166 M CA -0.753 54.657 55.300 0.185 0.000 1.001 166 M CB 0.834 33.596 32.600 0.270 0.000 1.626 166 M HN 0.299 nan 8.290 nan 0.000 0.442 167 V N 5.774 125.771 119.914 0.138 0.000 2.432 167 V HA 0.248 4.368 4.120 0.000 0.000 0.275 167 V C -0.192 175.982 176.094 0.134 0.000 1.043 167 V CA -0.665 61.706 62.300 0.119 0.000 0.925 167 V CB 1.344 33.216 31.823 0.082 0.000 0.985 167 V HN 0.644 nan 8.190 nan 0.000 0.466 168 V N 8.521 128.497 119.914 0.102 0.000 2.320 168 V HA 0.256 4.376 4.120 0.000 0.000 0.265 168 V C -2.046 174.065 176.094 0.027 0.000 1.048 168 V CA -1.622 60.639 62.300 -0.066 0.000 0.865 168 V CB 0.940 32.652 31.823 -0.186 0.000 1.043 168 V HN 0.758 nan 8.190 nan 0.000 0.474 169 P HA -0.025 nan 4.420 nan 0.000 0.275 169 P C 0.008 177.454 177.300 0.243 0.000 1.227 169 P CA -0.490 62.719 63.100 0.182 0.000 0.781 169 P CB 0.622 32.427 31.700 0.175 0.000 0.906 170 W N 5.711 127.049 121.300 0.063 0.000 2.712 170 W HA 0.155 4.815 4.660 0.000 0.000 0.345 170 W C -1.383 175.151 176.519 0.024 0.000 1.424 170 W CA 0.139 57.501 57.345 0.028 0.000 1.375 170 W CB -0.196 29.241 29.460 -0.039 0.000 1.483 170 W HN 0.258 nan 8.180 nan 0.000 0.561 171 I N 6.640 126.982 120.570 -0.380 0.000 2.466 171 I HA 0.120 4.290 4.170 0.000 0.000 0.279 171 I C -0.147 175.552 176.117 -0.698 0.000 1.033 171 I CA -0.183 60.863 61.300 -0.423 0.000 1.123 171 I CB 1.483 39.433 38.000 -0.083 0.000 1.237 171 I HN 0.159 nan 8.210 nan 0.000 0.460 172 S N 3.647 118.784 115.700 -0.938 0.000 2.564 172 S HA 0.355 4.825 4.470 0.000 0.000 0.274 172 S C 0.578 174.881 174.600 -0.495 0.000 1.124 172 S CA -0.754 56.934 58.200 -0.854 0.000 0.869 172 S CB 1.345 63.706 63.200 -1.399 0.000 1.105 172 S HN 0.684 nan 8.310 nan 0.000 0.472 173 N N 1.848 120.317 118.700 -0.386 0.000 2.148 173 N HA -0.038 4.702 4.740 0.000 0.000 0.186 173 N C 0.836 176.226 175.510 -0.200 0.000 1.031 173 N CA 1.549 54.439 53.050 -0.266 0.000 0.848 173 N CB -1.685 36.629 38.487 -0.289 0.000 1.005 173 N HN 0.704 nan 8.380 nan 0.000 0.427 174 T N -2.017 112.395 114.554 -0.236 0.000 2.868 174 T HA 0.213 4.563 4.350 0.000 0.000 0.292 174 T C 1.446 176.154 174.700 0.014 0.000 1.028 174 T CA 0.183 62.227 62.100 -0.095 0.000 1.059 174 T CB 1.117 69.930 68.868 -0.092 0.000 0.991 174 T HN 0.428 nan 8.240 nan 0.000 0.531 175 T N -1.749 112.850 114.554 0.074 0.000 2.951 175 T HA 0.080 4.430 4.350 0.000 0.000 0.268 175 T C -0.021 174.681 174.700 0.003 0.000 1.073 175 T CA 0.438 62.600 62.100 0.104 0.000 1.134 175 T CB -0.568 68.353 68.868 0.088 0.000 0.884 175 T HN 0.681 nan 8.240 nan 0.000 0.479 176 Y N 0.230 120.496 120.300 -0.056 0.000 2.524 176 Y HA 0.624 5.174 4.550 0.000 0.000 0.347 176 Y C 0.250 176.024 175.900 -0.210 0.000 1.005 176 Y CA -1.446 56.539 58.100 -0.191 0.000 1.025 176 Y CB 1.837 40.124 38.460 -0.289 0.000 1.275 176 Y HN -0.129 nan 8.280 nan 0.000 0.460 177 R N 1.464 121.840 120.500 -0.206 0.000 2.643 177 R HA 0.431 4.771 4.340 0.000 0.000 0.272 177 R C -0.804 175.494 176.300 -0.004 0.000 0.995 177 R CA -1.055 54.893 56.100 -0.254 0.000 1.032 177 R CB 1.224 31.167 30.300 -0.594 0.000 1.126 177 R HN 0.626 nan 8.270 nan 0.000 0.505 178 Q N 0.435 120.339 119.800 0.173 0.000 2.306 178 Q HA 0.101 4.441 4.340 0.000 0.000 0.241 178 Q C 0.418 176.669 176.000 0.419 0.000 0.948 178 Q CA -0.021 55.975 55.803 0.321 0.000 0.886 178 Q CB 1.258 30.150 28.738 0.257 0.000 1.227 178 Q HN 0.666 nan 8.270 nan 0.000 0.457 179 T N -1.368 113.417 114.554 0.385 0.000 3.473 179 T HA 0.361 4.711 4.350 0.000 0.000 0.247 179 T C 0.511 175.333 174.700 0.204 0.000 1.010 179 T CA -0.182 62.117 62.100 0.332 0.000 0.940 179 T CB -1.163 67.852 68.868 0.245 0.000 1.068 179 T HN 0.495 nan 8.240 nan 0.000 0.604 180 I N -4.086 116.609 120.570 0.208 0.000 2.994 180 I HA 0.589 4.759 4.170 0.000 0.000 0.306 180 I C -1.379 174.833 176.117 0.158 0.000 1.195 180 I CA -1.441 59.949 61.300 0.150 0.000 1.001 180 I CB 1.752 39.823 38.000 0.118 0.000 1.244 180 I HN -0.283 nan 8.210 nan 0.000 0.437 181 D N 3.052 123.529 120.400 0.129 0.000 2.434 181 D HA 0.207 4.847 4.640 0.000 0.000 0.252 181 D C -0.959 175.414 176.300 0.121 0.000 1.185 181 D CA 1.264 55.338 54.000 0.124 0.000 0.886 181 D CB 0.740 41.602 40.800 0.103 0.000 1.148 181 D HN 0.671 nan 8.370 nan 0.000 0.483 182 D N 0.340 120.818 120.400 0.130 0.000 2.738 182 D HA 0.087 4.727 4.640 0.000 0.000 0.218 182 D C 0.487 176.866 176.300 0.131 0.000 1.345 182 D CA -0.493 53.587 54.000 0.133 0.000 0.943 182 D CB 1.121 42.014 40.800 0.154 0.000 1.514 182 D HN -0.044 nan 8.370 nan 0.000 0.585 183 S N 2.309 118.085 115.700 0.127 0.000 2.374 183 S HA -0.157 4.313 4.470 0.000 0.000 0.227 183 S C 1.534 176.212 174.600 0.130 0.000 1.037 183 S CA 0.832 59.102 58.200 0.118 0.000 1.024 183 S CB -0.350 62.922 63.200 0.121 0.000 0.861 183 S HN 0.623 nan 8.310 nan 0.000 0.456 184 F N 2.626 122.590 119.950 0.023 0.000 2.216 184 F HA -0.092 4.435 4.527 0.000 0.000 0.300 184 F C 1.994 177.789 175.800 -0.008 0.000 1.085 184 F CA 1.568 59.572 58.000 0.007 0.000 1.326 184 F CB -0.350 38.655 39.000 0.008 0.000 1.027 184 F HN 0.230 nan 8.300 nan 0.000 0.497 185 T N -1.309 113.231 114.554 -0.024 0.000 3.269 185 T HA 0.180 4.530 4.350 0.000 0.000 0.269 185 T C 0.093 174.765 174.700 -0.046 0.000 0.993 185 T CA -0.633 61.397 62.100 -0.117 0.000 0.909 185 T CB -0.928 67.934 68.868 -0.009 0.000 1.115 185 T HN 0.449 nan 8.240 nan 0.000 0.543 186 E N 0.297 120.471 120.200 -0.044 0.000 2.415 186 E HA 0.371 4.721 4.350 0.000 0.000 0.262 186 E C 0.882 177.455 176.600 -0.046 0.000 1.038 186 E CA -0.347 56.045 56.400 -0.014 0.000 0.921 186 E CB 0.605 30.290 29.700 -0.025 0.000 0.950 186 E HN 0.259 nan 8.360 nan 0.000 0.438 187 G N 1.732 110.540 108.800 0.013 0.000 2.939 187 G HA2 0.469 4.429 3.960 0.000 0.000 0.216 187 G HA3 0.469 4.429 3.960 0.000 0.000 0.216 187 G C 0.652 175.580 174.900 0.047 0.000 1.125 187 G CA 0.249 45.392 45.100 0.071 0.000 0.766 187 G HN 1.024 nan 8.290 nan 0.000 0.541 188 G N -0.792 107.871 108.800 -0.228 0.000 2.409 188 G HA2 0.051 4.011 3.960 0.000 0.000 0.421 188 G HA3 0.051 4.011 3.960 0.000 0.000 0.421 188 G C -1.297 173.238 174.900 -0.609 0.000 1.259 188 G CA -0.828 43.975 45.100 -0.495 0.000 1.011 188 G HN 0.421 nan 8.290 nan 0.000 0.497 189 Y N -0.832 119.582 120.300 0.190 0.000 2.338 189 Y HA 0.717 5.267 4.550 0.000 0.000 0.333 189 Y C 0.380 176.418 175.900 0.230 0.000 0.968 189 Y CA -0.845 57.358 58.100 0.172 0.000 1.123 189 Y CB 1.733 40.245 38.460 0.088 0.000 1.165 189 Y HN 0.554 nan 8.280 nan 0.000 0.452 190 I N 3.505 124.255 120.570 0.300 0.000 2.353 190 I HA 0.577 4.747 4.170 0.000 0.000 0.293 190 I C -0.191 176.006 176.117 0.134 0.000 0.992 190 I CA 0.171 61.577 61.300 0.177 0.000 1.268 190 I CB 1.286 39.237 38.000 -0.082 0.000 1.387 190 I HN 0.697 nan 8.210 nan 0.000 0.478 191 S N 4.931 120.702 115.700 0.119 0.000 2.550 191 S HA 0.849 5.319 4.470 0.000 0.000 0.270 191 S C -1.161 173.408 174.600 -0.050 0.000 1.145 191 S CA -0.821 57.385 58.200 0.010 0.000 0.852 191 S CB 1.709 64.953 63.200 0.074 0.000 1.119 191 S HN 0.221 nan 8.310 nan 0.000 0.465 192 V N 2.143 121.856 119.914 -0.335 0.000 2.604 192 V HA 0.741 4.861 4.120 0.000 0.000 0.305 192 V C -1.351 174.390 176.094 -0.588 0.000 1.043 192 V CA -0.500 61.599 62.300 -0.335 0.000 0.888 192 V CB 1.270 32.818 31.823 -0.458 0.000 0.995 192 V HN 0.894 nan 8.190 nan 0.000 0.429 193 F N 1.489 121.330 119.950 -0.183 0.000 2.620 193 F HA 0.593 5.120 4.527 0.000 0.000 0.320 193 F C -0.612 175.080 175.800 -0.180 0.000 1.069 193 F CA -0.993 56.916 58.000 -0.152 0.000 0.953 193 F CB 1.589 40.563 39.000 -0.044 0.000 1.322 193 F HN 0.322 nan 8.300 nan 0.000 0.479 194 Y N 1.518 121.915 120.300 0.161 0.000 2.480 194 Y HA 0.148 4.698 4.550 0.000 0.000 0.341 194 Y C 1.284 177.317 175.900 0.221 0.000 1.031 194 Y CA 0.037 58.205 58.100 0.114 0.000 1.295 194 Y CB 0.876 39.368 38.460 0.053 0.000 1.162 194 Y HN 0.558 nan 8.280 nan 0.000 0.523 195 Q N 2.104 122.067 119.800 0.271 0.000 2.062 195 Q HA -0.080 4.260 4.340 0.000 0.000 0.196 195 Q C 1.395 177.460 176.000 0.108 0.000 0.967 195 Q CA 2.259 58.170 55.803 0.179 0.000 0.832 195 Q CB 0.114 28.906 28.738 0.090 0.000 0.899 195 Q HN 0.848 nan 8.270 nan 0.000 0.442 196 T N -2.295 112.327 114.554 0.113 0.000 3.066 196 T HA 0.441 4.791 4.350 0.000 0.000 0.176 196 T C 0.099 174.899 174.700 0.166 0.000 0.826 196 T CA -0.030 62.087 62.100 0.028 0.000 1.280 196 T CB 0.169 69.026 68.868 -0.018 0.000 2.214 196 T HN 0.392 nan 8.240 nan 0.000 0.399 197 R N -0.658 119.896 120.500 0.090 0.000 2.728 197 R HA 0.513 4.853 4.340 0.000 0.000 0.274 197 R C -1.753 174.562 176.300 0.025 0.000 1.032 197 R CA -1.012 55.108 56.100 0.032 0.000 0.866 197 R CB 0.538 30.800 30.300 -0.063 0.000 1.263 197 R HN 0.290 nan 8.270 nan 0.000 0.475 198 I N 2.336 122.922 120.570 0.027 0.000 2.471 198 I HA 0.235 4.405 4.170 0.000 0.000 0.286 198 I C -0.102 176.017 176.117 0.003 0.000 1.079 198 I CA -0.443 60.880 61.300 0.039 0.000 1.398 198 I CB 1.178 39.257 38.000 0.132 0.000 1.403 198 I HN 0.369 nan 8.210 nan 0.000 0.530 199 V N 7.336 127.248 119.914 -0.003 0.000 2.487 199 V HA 0.514 4.634 4.120 0.000 0.000 0.298 199 V C -0.004 176.099 176.094 0.014 0.000 1.028 199 V CA -0.713 61.585 62.300 -0.003 0.000 0.860 199 V CB 2.221 34.034 31.823 -0.017 0.000 0.991 199 V HN 0.570 nan 8.190 nan 0.000 0.427 200 V N 3.342 123.268 119.914 0.020 0.000 2.960 200 V HA 0.831 4.951 4.120 0.000 0.000 0.315 200 V C -2.392 173.712 176.094 0.017 0.000 1.087 200 V CA -1.889 60.428 62.300 0.029 0.000 0.982 200 V CB 1.621 33.468 31.823 0.041 0.000 1.039 200 V HN 0.691 nan 8.190 nan 0.000 0.437 201 P HA 0.483 nan 4.420 nan 0.000 0.297 201 P C -0.260 177.047 177.300 0.012 0.000 1.303 201 P CA -0.719 62.388 63.100 0.012 0.000 0.753 201 P CB 0.492 32.201 31.700 0.014 0.000 1.281 202 L N -1.195 120.033 121.223 0.009 0.000 2.479 202 L HA 0.123 4.463 4.340 0.000 0.000 0.248 202 L C 1.063 177.939 176.870 0.010 0.000 1.205 202 L CA -0.226 54.619 54.840 0.008 0.000 0.817 202 L CB -0.339 41.724 42.059 0.006 0.000 1.162 202 L HN 0.458 nan 8.230 nan 0.000 0.486 203 S N -1.567 114.139 115.700 0.009 0.000 3.257 203 S HA -0.177 4.293 4.470 0.000 0.000 0.300 203 S C 0.170 174.778 174.600 0.013 0.000 1.275 203 S CA 1.281 59.487 58.200 0.010 0.000 1.023 203 S CB -1.556 61.650 63.200 0.010 0.000 1.180 203 S HN 0.834 nan 8.310 nan 0.000 0.660 204 T N 2.716 117.279 114.554 0.016 0.000 2.856 204 T HA 0.562 4.912 4.350 0.000 0.000 0.283 204 T C -2.631 172.081 174.700 0.019 0.000 1.008 204 T CA -1.384 60.729 62.100 0.021 0.000 0.997 204 T CB 1.606 70.492 68.868 0.029 0.000 0.992 204 T HN -0.105 nan 8.240 nan 0.000 0.454 205 P HA 0.256 nan 4.420 nan 0.000 0.268 205 P C 0.233 177.546 177.300 0.023 0.000 1.204 205 P CA -0.227 62.882 63.100 0.015 0.000 0.768 205 P CB 0.771 32.475 31.700 0.008 0.000 0.842 206 R N 0.986 121.497 120.500 0.019 0.000 2.300 206 R HA 0.125 4.465 4.340 0.000 0.000 0.199 206 R C 0.380 176.698 176.300 0.029 0.000 0.920 206 R CA 0.365 56.479 56.100 0.023 0.000 1.046 206 R CB 0.365 30.672 30.300 0.012 0.000 0.984 206 R HN 0.607 nan 8.270 nan 0.000 0.493 207 E N 1.299 121.512 120.200 0.022 0.000 2.288 207 E HA 0.436 4.786 4.350 0.000 0.000 0.268 207 E C -0.315 176.288 176.600 0.004 0.000 0.885 207 E CA -0.658 55.756 56.400 0.024 0.000 0.767 207 E CB 2.226 31.935 29.700 0.016 0.000 1.220 207 E HN -0.083 nan 8.360 nan 0.000 0.427 208 M N -0.284 119.313 119.600 -0.005 0.000 2.833 208 M HA 0.519 4.999 4.480 0.000 0.000 0.270 208 M C -1.978 174.281 176.300 -0.068 0.000 1.209 208 M CA -0.904 54.350 55.300 -0.075 0.000 0.826 208 M CB 1.882 34.371 32.600 -0.186 0.000 1.657 208 M HN 0.211 nan 8.290 nan 0.000 0.492 209 D N 2.201 122.536 120.400 -0.108 0.000 2.198 209 D HA 0.800 5.440 4.640 0.000 0.000 0.247 209 D C -0.470 175.807 176.300 -0.038 0.000 1.010 209 D CA -0.190 53.784 54.000 -0.042 0.000 0.880 209 D CB 2.543 43.341 40.800 -0.003 0.000 1.209 209 D HN 0.730 nan 8.370 nan 0.000 0.451 210 I N -1.902 118.717 120.570 0.081 0.000 2.693 210 I HA 0.581 4.751 4.170 0.000 0.000 0.303 210 I C -0.987 175.275 176.117 0.243 0.000 1.025 210 I CA -0.958 60.472 61.300 0.216 0.000 1.086 210 I CB 1.731 39.936 38.000 0.343 0.000 1.268 210 I HN 0.043 nan 8.210 nan 0.000 0.440 211 L N 3.478 124.887 121.223 0.311 0.000 2.333 211 L HA 0.865 5.205 4.340 0.000 0.000 0.269 211 L C 0.146 177.181 176.870 0.275 0.000 1.010 211 L CA -0.731 54.249 54.840 0.233 0.000 0.818 211 L CB 1.971 44.105 42.059 0.125 0.000 1.306 211 L HN 0.890 nan 8.230 nan 0.000 0.430 212 G N 0.852 109.726 108.800 0.124 0.000 2.524 212 G HA2 0.769 4.729 3.960 0.000 0.000 0.310 212 G HA3 0.769 4.729 3.960 0.000 0.000 0.310 212 G C -1.624 173.010 174.900 -0.443 0.000 1.279 212 G CA -0.261 44.841 45.100 0.004 0.000 0.974 212 G HN 0.251 nan 8.290 nan 0.000 0.484 213 F N 0.216 120.051 119.950 -0.191 0.000 2.576 213 F HA 0.669 5.196 4.527 0.000 0.000 0.313 213 F C -0.091 175.529 175.800 -0.299 0.000 1.078 213 F CA -1.060 56.820 58.000 -0.200 0.000 0.921 213 F CB 2.639 41.536 39.000 -0.172 0.000 1.232 213 F HN 0.403 nan 8.300 nan 0.000 0.459 214 V N 2.276 122.081 119.914 -0.182 0.000 2.735 214 V HA 0.886 5.006 4.120 0.000 0.000 0.310 214 V C -1.069 174.819 176.094 -0.343 0.000 1.061 214 V CA -0.255 61.764 62.300 -0.467 0.000 0.913 214 V CB 1.995 33.427 31.823 -0.651 0.000 1.005 214 V HN 0.909 nan 8.190 nan 0.000 0.428 215 S N 4.664 120.123 115.700 -0.402 0.000 2.570 215 S HA 0.899 5.369 4.470 0.000 0.000 0.270 215 S C -0.489 173.875 174.600 -0.394 0.000 1.149 215 S CA -0.298 57.698 58.200 -0.341 0.000 0.837 215 S CB 1.591 64.649 63.200 -0.237 0.000 1.124 215 S HN 1.653 nan 8.310 nan 0.000 0.465 216 A N 0.497 123.055 122.820 -0.436 0.000 2.340 216 A HA 0.622 4.942 4.320 0.000 0.000 0.268 216 A C 0.363 177.814 177.584 -0.222 0.000 1.100 216 A CA -0.559 51.187 52.037 -0.484 0.000 0.803 216 A CB -0.346 18.156 19.000 -0.831 0.000 1.043 216 A HN 0.993 nan 8.150 nan 0.000 0.488 217 C N 0.797 120.045 119.300 -0.087 0.000 2.580 217 C HA 0.152 4.612 4.460 0.000 0.000 0.371 217 C C 2.206 177.205 174.990 0.017 0.000 1.308 217 C CA 0.135 59.144 59.018 -0.015 0.000 2.428 217 C CB 0.088 27.851 27.740 0.038 0.000 2.529 217 C HN 1.062 nan 8.230 nan 0.000 0.657 218 N N 0.680 119.381 118.700 0.003 0.000 2.635 218 N HA -0.161 4.579 4.740 0.000 0.000 0.191 218 N C 0.379 175.897 175.510 0.013 0.000 1.155 218 N CA 1.102 54.154 53.050 0.004 0.000 0.927 218 N CB -0.244 38.238 38.487 -0.010 0.000 0.976 218 N HN 0.830 nan 8.380 nan 0.000 0.448 219 D N -0.745 119.671 120.400 0.026 0.000 2.368 219 D HA -0.012 4.628 4.640 0.000 0.000 0.218 219 D C -0.447 175.820 176.300 -0.054 0.000 1.112 219 D CA -0.625 53.359 54.000 -0.027 0.000 0.834 219 D CB -0.546 40.228 40.800 -0.042 0.000 0.953 219 D HN 0.205 nan 8.370 nan 0.000 0.505 220 F N 2.272 122.145 119.950 -0.128 0.000 2.394 220 F HA 0.468 4.995 4.527 0.000 0.000 0.340 220 F C 0.185 175.914 175.800 -0.119 0.000 1.105 220 F CA -0.420 57.502 58.000 -0.130 0.000 1.124 220 F CB 1.323 40.278 39.000 -0.074 0.000 1.145 220 F HN -0.017 nan 8.300 nan 0.000 0.505 221 S N 4.587 120.126 115.700 -0.267 0.000 2.607 221 S HA 0.865 5.335 4.470 0.000 0.000 0.273 221 S C -1.131 173.443 174.600 -0.043 0.000 1.148 221 S CA -0.523 57.634 58.200 -0.071 0.000 0.833 221 S CB 1.445 64.602 63.200 -0.073 0.000 1.130 221 S HN 1.025 nan 8.310 nan 0.000 0.470 222 V N -1.142 118.772 119.914 -0.000 0.000 3.007 222 V HA 0.994 5.114 4.120 0.000 0.000 0.311 222 V C -0.754 175.244 176.094 -0.160 0.000 1.120 222 V CA -1.107 61.172 62.300 -0.035 0.000 0.980 222 V CB 1.427 33.081 31.823 -0.283 0.000 1.033 222 V HN 1.446 nan 8.190 nan 0.000 0.429 223 R N 2.558 123.033 120.500 -0.042 0.000 2.766 223 R HA 0.788 5.128 4.340 0.000 0.000 0.270 223 R C -0.744 175.633 176.300 0.129 0.000 1.035 223 R CA -1.046 55.063 56.100 0.016 0.000 0.911 223 R CB 1.464 31.646 30.300 -0.197 0.000 1.243 223 R HN 1.124 nan 8.270 nan 0.000 0.460 224 L N 1.410 122.672 121.223 0.065 0.000 3.423 224 L HA -0.170 4.170 4.340 0.000 0.000 0.671 224 L C -0.781 176.063 176.870 -0.043 0.000 1.083 224 L CA -0.178 54.634 54.840 -0.047 0.000 1.201 224 L CB -0.301 41.598 42.059 -0.267 0.000 1.578 224 L HN 0.681 nan 8.230 nan 0.000 0.839 225 L N 5.267 126.432 121.223 -0.096 0.000 2.559 225 L HA 0.235 4.575 4.340 0.000 0.000 0.282 225 L C 0.669 177.384 176.870 -0.258 0.000 1.232 225 L CA 1.205 55.802 54.840 -0.405 0.000 0.885 225 L CB 0.422 42.297 42.059 -0.307 0.000 1.131 225 L HN 0.606 nan 8.230 nan 0.000 0.498 226 R N 2.403 122.744 120.500 -0.265 0.000 2.734 226 R HA 0.481 4.821 4.340 0.000 0.000 0.271 226 R C -1.352 174.893 176.300 -0.092 0.000 1.021 226 R CA -0.996 55.016 56.100 -0.147 0.000 0.893 226 R CB 0.806 31.028 30.300 -0.130 0.000 1.244 226 R HN 0.480 nan 8.270 nan 0.000 0.464 227 D N 1.191 121.545 120.400 -0.075 0.000 2.372 227 D HA 0.071 4.711 4.640 0.000 0.000 0.243 227 D C -0.406 175.769 176.300 -0.208 0.000 1.121 227 D CA 0.503 54.460 54.000 -0.072 0.000 0.898 227 D CB 1.805 42.578 40.800 -0.045 0.000 1.202 227 D HN 0.423 nan 8.370 nan 0.000 0.428 228 T N -0.744 113.582 114.554 -0.381 0.000 2.899 228 T HA 0.185 4.535 4.350 0.000 0.000 0.284 228 T C 1.363 175.925 174.700 -0.230 0.000 1.004 228 T CA -0.460 61.333 62.100 -0.512 0.000 1.043 228 T CB 0.775 69.059 68.868 -0.975 0.000 1.013 228 T HN 0.425 nan 8.240 nan 0.000 0.518 229 T N -0.117 114.350 114.554 -0.145 0.000 3.107 229 T HA 0.142 4.492 4.350 0.000 0.000 0.249 229 T C 1.133 175.923 174.700 0.150 0.000 1.096 229 T CA 0.379 62.491 62.100 0.020 0.000 1.012 229 T CB -0.470 68.438 68.868 0.066 0.000 0.977 229 T HN 0.814 nan 8.240 nan 0.000 0.527 230 H N -0.068 118.934 119.070 -0.113 0.000 2.547 230 H HA 0.496 5.052 4.556 0.000 0.000 0.274 230 H C -0.377 174.952 175.328 0.002 0.000 1.024 230 H CA -0.374 55.654 56.048 -0.035 0.000 1.155 230 H CB 0.185 29.899 29.762 -0.080 0.000 1.344 230 H HN 0.298 nan 8.280 nan 0.000 0.598 231 I N 0.889 121.516 120.570 0.094 0.000 2.842 231 I HA 0.138 4.308 4.170 0.000 0.000 0.297 231 I C -1.413 174.727 176.117 0.039 0.000 1.380 231 I CA -0.597 60.743 61.300 0.065 0.000 1.018 231 I CB 2.112 40.157 38.000 0.074 0.000 1.311 231 I HN 0.235 nan 8.210 nan 0.000 0.439 232 E N 4.666 124.886 120.200 0.033 0.000 2.447 232 E HA 0.389 4.739 4.350 0.000 0.000 0.279 232 E C -1.709 174.903 176.600 0.020 0.000 1.053 232 E CA -0.774 55.639 56.400 0.022 0.000 0.840 232 E CB 1.564 31.274 29.700 0.017 0.000 1.409 232 E HN 0.523 nan 8.360 nan 0.000 0.461 233 Q N 1.056 120.865 119.800 0.015 0.000 2.563 233 Q HA 0.153 4.493 4.340 0.000 0.000 0.367 233 Q C -0.940 175.066 176.000 0.010 0.000 0.845 233 Q CA -0.548 55.263 55.803 0.014 0.000 1.077 233 Q CB 0.527 29.274 28.738 0.015 0.000 1.409 233 Q HN 0.272 nan 8.270 nan 0.000 0.396 234 K N 1.613 122.018 120.400 0.009 0.000 2.272 234 K HA 0.040 4.360 4.320 0.000 0.000 0.259 234 K C 0.283 176.887 176.600 0.006 0.000 1.280 234 K CA 1.188 57.479 56.287 0.007 0.000 1.275 234 K CB -0.666 31.837 32.500 0.005 0.000 0.800 234 K HN 0.676 nan 8.250 nan 0.000 0.484 235 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 52.041 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