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 1po1_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 1.940 123.159 121.223 -0.007 0.000 2.584 2 L HA 0.428 4.768 4.340 0.000 0.000 0.272 2 L C -1.755 175.111 176.870 -0.007 0.000 1.195 2 L CA -0.945 53.892 54.840 -0.006 0.000 0.920 2 L CB -0.172 41.883 42.059 -0.007 0.000 1.173 2 L HN 0.232 nan 8.230 nan 0.000 0.489 3 P HA 0.094 nan 4.420 nan 0.000 0.259 3 P C -0.947 176.350 177.300 -0.006 0.000 1.211 3 P CA 0.035 63.132 63.100 -0.005 0.000 0.810 3 P CB 0.206 31.903 31.700 -0.004 0.000 0.815 4 V N 0.879 120.789 119.914 -0.008 0.000 2.994 4 V HA 0.727 4.847 4.120 0.000 0.000 0.318 4 V C -0.404 175.685 176.094 -0.008 0.000 1.085 4 V CA -1.088 61.207 62.300 -0.009 0.000 0.998 4 V CB 2.505 34.320 31.823 -0.013 0.000 1.063 4 V HN 0.395 nan 8.190 nan 0.000 0.447 5 M N 2.965 122.561 119.600 -0.008 0.000 2.183 5 M HA 0.456 4.936 4.480 0.000 0.000 0.277 5 M C -1.188 175.108 176.300 -0.007 0.000 0.995 5 M CA -0.390 54.906 55.300 -0.006 0.000 0.969 5 M CB 1.558 34.156 32.600 -0.004 0.000 1.659 5 M HN 0.897 nan 8.290 nan 0.000 0.462 6 N N 3.554 122.250 118.700 -0.008 0.000 2.452 6 N HA 0.097 4.837 4.740 0.000 0.000 0.266 6 N C -0.106 175.402 175.510 -0.004 0.000 1.209 6 N CA 0.436 53.481 53.050 -0.009 0.000 0.929 6 N CB 0.987 39.468 38.487 -0.009 0.000 1.063 6 N HN 0.648 nan 8.380 nan 0.000 0.472 7 T N -0.600 113.952 114.554 -0.002 0.000 2.902 7 T HA 0.393 4.743 4.350 0.000 0.000 0.280 7 T C -2.391 172.313 174.700 0.007 0.000 0.992 7 T CA -1.712 60.390 62.100 0.004 0.000 1.015 7 T CB 1.004 69.877 68.868 0.007 0.000 1.044 7 T HN 0.209 nan 8.240 nan 0.000 0.520 8 P HA 0.255 nan 4.420 nan 0.000 0.267 8 P C 1.203 178.515 177.300 0.021 0.000 1.195 8 P CA 1.073 64.181 63.100 0.013 0.000 0.773 8 P CB -0.183 31.525 31.700 0.013 0.000 0.837 9 G N 0.569 109.385 108.800 0.025 0.000 2.268 9 G HA2 -0.262 3.698 3.960 0.000 0.000 0.240 9 G HA3 -0.262 3.698 3.960 0.000 0.000 0.240 9 G C 0.410 175.331 174.900 0.036 0.000 1.010 9 G CA 0.188 45.311 45.100 0.039 0.000 0.618 9 G HN 0.672 nan 8.290 nan 0.000 0.516 10 S N 1.659 117.369 115.700 0.017 0.000 2.626 10 S HA 0.309 4.779 4.470 0.000 0.000 0.303 10 S C 1.284 175.890 174.600 0.010 0.000 1.256 10 S CA 0.819 59.020 58.200 0.002 0.000 1.069 10 S CB 0.196 63.392 63.200 -0.006 0.000 0.807 10 S HN 0.688 nan 8.310 nan 0.000 0.500 11 N N -0.124 118.580 118.700 0.005 0.000 2.936 11 N HA -0.184 4.556 4.740 0.000 0.000 0.236 11 N C 0.215 175.759 175.510 0.056 0.000 0.930 11 N CA 1.312 54.372 53.050 0.018 0.000 0.966 11 N CB -0.915 37.579 38.487 0.011 0.000 1.090 11 N HN 0.937 nan 8.380 nan 0.000 0.592 12 Q N 0.106 119.951 119.800 0.075 0.000 2.417 12 Q HA 0.218 4.558 4.340 0.000 0.000 0.241 12 Q C -0.597 175.523 176.000 0.200 0.000 1.008 12 Q CA -0.167 55.701 55.803 0.109 0.000 0.901 12 Q CB 0.634 29.421 28.738 0.081 0.000 1.259 12 Q HN 0.265 nan 8.270 nan 0.000 0.489 13 Y N 2.878 123.204 120.300 0.043 0.000 2.575 13 Y HA 0.337 4.887 4.550 0.000 0.000 0.326 13 Y C -1.697 174.231 175.900 0.046 0.000 0.979 13 Y CA -2.000 56.133 58.100 0.054 0.000 1.286 13 Y CB 0.647 39.129 38.460 0.037 0.000 1.093 13 Y HN 0.694 nan 8.280 nan 0.000 0.501 14 L N 6.741 127.956 121.223 -0.014 0.000 2.315 14 L HA 0.281 4.621 4.340 0.000 0.000 0.283 14 L C 1.313 177.994 176.870 -0.314 0.000 1.089 14 L CA 0.571 55.304 54.840 -0.179 0.000 0.833 14 L CB 0.697 42.732 42.059 -0.040 0.000 1.170 14 L HN 0.772 nan 8.230 nan 0.000 0.442 15 T N 1.118 115.365 114.554 -0.511 0.000 2.977 15 T HA -0.059 4.291 4.350 0.000 0.000 0.271 15 T C 1.156 175.787 174.700 -0.116 0.000 1.105 15 T CA 0.862 62.750 62.100 -0.354 0.000 1.116 15 T CB -0.256 68.428 68.868 -0.307 0.000 0.878 15 T HN 0.655 nan 8.240 nan 0.000 0.509 16 A N 2.022 124.770 122.820 -0.120 0.000 2.415 16 A HA 0.322 4.642 4.320 0.000 0.000 0.248 16 A C 0.629 178.146 177.584 -0.112 0.000 1.299 16 A CA -0.234 51.748 52.037 -0.092 0.000 0.899 16 A CB -0.451 18.494 19.000 -0.091 0.000 0.997 16 A HN 0.726 nan 8.150 nan 0.000 0.506 17 D N -0.680 119.653 120.400 -0.111 0.000 2.371 17 D HA 0.169 4.809 4.640 0.000 0.000 0.242 17 D C -0.298 175.805 176.300 -0.328 0.000 1.218 17 D CA -0.486 53.357 54.000 -0.262 0.000 0.945 17 D CB 0.359 41.033 40.800 -0.209 0.000 1.137 17 D HN -0.012 nan 8.370 nan 0.000 0.464 18 N N -0.068 118.251 118.700 -0.635 0.000 2.750 18 N HA 0.234 4.974 4.740 0.000 0.000 0.253 18 N C -2.092 173.175 175.510 -0.405 0.000 1.408 18 N CA -0.506 52.306 53.050 -0.396 0.000 0.780 18 N CB -0.272 38.059 38.487 -0.260 0.000 1.191 18 N HN 0.230 nan 8.380 nan 0.000 0.511 19 F N -0.178 119.785 119.950 0.022 0.000 2.598 19 F HA 0.511 5.038 4.527 0.000 0.000 0.327 19 F C 0.896 176.700 175.800 0.007 0.000 1.057 19 F CA -0.739 57.270 58.000 0.015 0.000 0.957 19 F CB 1.206 40.217 39.000 0.018 0.000 1.278 19 F HN 0.068 nan 8.300 nan 0.000 0.484 20 Q N 0.682 120.621 119.800 0.231 0.000 2.394 20 Q HA 0.564 4.904 4.340 0.000 0.000 0.248 20 Q C -0.606 175.444 176.000 0.083 0.000 0.992 20 Q CA -0.355 55.515 55.803 0.112 0.000 0.888 20 Q CB 1.317 30.099 28.738 0.074 0.000 1.257 20 Q HN 0.719 nan 8.270 nan 0.000 0.462 21 S N 0.218 115.946 115.700 0.046 0.000 2.556 21 S HA 0.645 5.115 4.470 0.000 0.000 0.271 21 S C -2.706 171.896 174.600 0.004 0.000 1.135 21 S CA -1.465 56.746 58.200 0.020 0.000 0.858 21 S CB 0.835 64.045 63.200 0.017 0.000 1.114 21 S HN 0.419 nan 8.310 nan 0.000 0.468 22 P HA 0.268 nan 4.420 nan 0.000 0.268 22 P C -0.526 176.767 177.300 -0.012 0.000 1.204 22 P CA -0.363 62.731 63.100 -0.009 0.000 0.768 22 P CB 0.008 31.700 31.700 -0.013 0.000 0.842 23 C N 2.653 121.948 119.300 -0.008 0.000 2.482 23 C HA 0.461 4.921 4.460 0.000 0.000 0.378 23 C C 1.786 176.766 174.990 -0.017 0.000 1.284 23 C CA 0.152 59.161 59.018 -0.015 0.000 1.826 23 C CB -0.968 26.768 27.740 -0.006 0.000 2.473 23 C HN 0.763 nan 8.230 nan 0.000 0.562 24 A N 5.264 128.066 122.820 -0.030 0.000 2.119 24 A HA 0.187 4.507 4.320 0.000 0.000 0.217 24 A C 0.807 178.378 177.584 -0.022 0.000 1.153 24 A CA 0.930 52.950 52.037 -0.028 0.000 0.692 24 A CB -0.138 18.838 19.000 -0.040 0.000 0.799 24 A HN 0.836 nan 8.150 nan 0.000 0.458 25 L N 1.562 122.767 121.223 -0.029 0.000 2.495 25 L HA 0.295 4.635 4.340 0.000 0.000 0.248 25 L C -2.606 174.298 176.870 0.056 0.000 1.229 25 L CA -1.841 53.002 54.840 0.005 0.000 0.942 25 L CB 1.279 43.294 42.059 -0.072 0.000 1.242 25 L HN 0.044 nan 8.230 nan 0.000 0.484 26 P HA 0.067 nan 4.420 nan 0.000 0.269 26 P C 0.277 177.634 177.300 0.095 0.000 1.215 26 P CA 0.101 63.238 63.100 0.062 0.000 0.780 26 P CB 0.566 32.289 31.700 0.039 0.000 0.898 27 E N -1.247 119.005 120.200 0.086 0.000 2.971 27 E HA -0.272 4.078 4.350 0.000 0.000 0.271 27 E C -0.065 176.598 176.600 0.104 0.000 1.053 27 E CA 0.627 57.074 56.400 0.078 0.000 0.817 27 E CB -2.076 27.649 29.700 0.042 0.000 1.410 27 E HN 0.526 nan 8.360 nan 0.000 0.445 28 F N 2.007 121.956 119.950 -0.001 0.000 2.578 28 F HA 0.042 4.569 4.527 0.000 0.000 0.381 28 F C 0.892 176.692 175.800 -0.001 0.000 1.069 28 F CA 0.024 58.023 58.000 -0.002 0.000 1.231 28 F CB 0.464 39.463 39.000 -0.002 0.000 1.086 28 F HN -0.226 nan 8.300 nan 0.000 0.564 29 D N 6.130 126.216 120.400 -0.522 0.000 2.416 29 D HA 0.132 4.772 4.640 0.000 0.000 0.240 29 D C -0.579 175.506 176.300 -0.358 0.000 1.250 29 D CA -0.081 53.705 54.000 -0.356 0.000 0.967 29 D CB 0.303 40.913 40.800 -0.316 0.000 1.059 29 D HN 0.276 nan 8.370 nan 0.000 0.512 30 V N 3.829 123.745 119.914 0.004 0.000 2.585 30 V HA 0.026 4.146 4.120 0.000 0.000 0.296 30 V C 1.140 177.268 176.094 0.058 0.000 1.035 30 V CA -0.043 62.353 62.300 0.160 0.000 1.084 30 V CB 1.111 33.050 31.823 0.193 0.000 0.953 30 V HN 0.520 nan 8.190 nan 0.000 0.483 31 T N 7.918 122.521 114.554 0.083 0.000 2.853 31 T HA 0.207 4.557 4.350 0.000 0.000 0.298 31 T C -1.835 172.888 174.700 0.039 0.000 0.978 31 T CA -0.452 61.671 62.100 0.040 0.000 1.152 31 T CB 0.586 69.483 68.868 0.048 0.000 0.914 31 T HN 0.610 nan 8.240 nan 0.000 0.539 32 P HA 0.294 nan 4.420 nan 0.000 0.272 32 P C -2.389 174.922 177.300 0.017 0.000 1.230 32 P CA -1.342 61.769 63.100 0.018 0.000 0.788 32 P CB -0.503 31.202 31.700 0.008 0.000 0.949 33 P HA 0.263 nan 4.420 nan 0.000 0.272 33 P C -0.198 177.106 177.300 0.007 0.000 1.230 33 P CA -0.110 62.996 63.100 0.011 0.000 0.788 33 P CB 0.366 32.071 31.700 0.009 0.000 0.949 34 I N -2.576 117.997 120.570 0.005 0.000 3.023 34 I HA 0.497 4.668 4.170 0.000 0.000 0.312 34 I C -0.215 175.902 176.117 0.001 0.000 1.056 34 I CA -1.078 60.224 61.300 0.002 0.000 1.033 34 I CB 1.702 39.703 38.000 0.002 0.000 1.233 34 I HN -0.002 nan 8.210 nan 0.000 0.462 35 D N 3.573 123.973 120.400 -0.001 0.000 2.551 35 D HA 0.321 4.961 4.640 0.000 0.000 0.223 35 D C 0.014 176.312 176.300 -0.003 0.000 1.144 35 D CA -0.193 53.806 54.000 -0.002 0.000 1.025 35 D CB -0.319 40.479 40.800 -0.003 0.000 1.085 35 D HN 0.411 nan 8.370 nan 0.000 0.506 36 I N 3.806 124.375 120.570 -0.003 0.000 2.598 36 I HA 0.079 4.250 4.170 0.000 0.000 0.284 36 I C -1.372 174.741 176.117 -0.006 0.000 1.140 36 I CA -1.512 59.786 61.300 -0.004 0.000 1.420 36 I CB 0.258 38.256 38.000 -0.003 0.000 1.387 36 I HN 0.192 nan 8.210 nan 0.000 0.553 37 P HA 0.107 nan 4.420 nan 0.000 0.269 37 P C 0.571 177.865 177.300 -0.011 0.000 1.209 37 P CA 0.113 63.208 63.100 -0.009 0.000 0.776 37 P CB 0.592 32.287 31.700 -0.009 0.000 0.876 38 G N 0.218 109.011 108.800 -0.013 0.000 2.171 38 G HA2 -0.234 3.726 3.960 0.000 0.000 0.238 38 G HA3 -0.234 3.726 3.960 0.000 0.000 0.238 38 G C 0.029 174.920 174.900 -0.015 0.000 1.039 38 G CA -0.122 44.969 45.100 -0.015 0.000 0.759 38 G HN 0.728 nan 8.290 nan 0.000 0.501 39 E N -0.185 120.007 120.200 -0.013 0.000 2.384 39 E HA 0.417 4.767 4.350 0.000 0.000 0.266 39 E C 0.230 176.821 176.600 -0.016 0.000 1.012 39 E CA -0.348 56.044 56.400 -0.013 0.000 0.901 39 E CB 0.770 30.464 29.700 -0.011 0.000 0.967 39 E HN 0.168 nan 8.360 nan 0.000 0.435 40 V N 5.609 125.513 119.914 -0.016 0.000 2.459 40 V HA 0.184 4.304 4.120 0.000 0.000 0.295 40 V C 0.705 176.790 176.094 -0.016 0.000 1.029 40 V CA -0.664 61.625 62.300 -0.018 0.000 0.874 40 V CB 1.595 33.406 31.823 -0.020 0.000 0.985 40 V HN 0.697 nan 8.190 nan 0.000 0.438 41 K N 2.032 122.423 120.400 -0.016 0.000 2.335 41 K HA 0.251 4.571 4.320 0.000 0.000 0.195 41 K C 0.393 176.986 176.600 -0.012 0.000 1.058 41 K CA 0.301 56.580 56.287 -0.013 0.000 0.988 41 K CB 0.360 32.852 32.500 -0.012 0.000 0.880 41 K HN 0.603 nan 8.250 nan 0.000 0.513 42 N N 0.559 119.250 118.700 -0.014 0.000 2.336 42 N HA 0.118 4.858 4.740 0.000 0.000 0.290 42 N C 0.642 176.144 175.510 -0.014 0.000 1.058 42 N CA -0.106 52.937 53.050 -0.012 0.000 0.865 42 N CB 1.310 39.788 38.487 -0.015 0.000 1.581 42 N HN -0.308 nan 8.380 nan 0.000 0.480 43 M N 1.915 121.513 119.600 -0.004 0.000 2.195 43 M HA -0.101 4.379 4.480 0.000 0.000 0.260 43 M C 1.727 178.017 176.300 -0.017 0.000 1.066 43 M CA 1.309 56.609 55.300 0.000 0.000 1.089 43 M CB -0.660 31.966 32.600 0.043 0.000 1.377 43 M HN 0.601 nan 8.290 nan 0.000 0.411 44 M N -0.277 119.307 119.600 -0.025 0.000 2.358 44 M HA -0.150 4.330 4.480 0.000 0.000 0.264 44 M C 1.804 178.076 176.300 -0.048 0.000 1.064 44 M CA 1.211 56.494 55.300 -0.028 0.000 1.093 44 M CB -1.155 31.444 32.600 -0.002 0.000 1.401 44 M HN 0.367 nan 8.290 nan 0.000 0.440 45 E N 0.336 120.512 120.200 -0.040 0.000 2.118 45 E HA -0.185 4.165 4.350 0.000 0.000 0.195 45 E C 2.067 178.630 176.600 -0.061 0.000 0.992 45 E CA 1.088 57.459 56.400 -0.048 0.000 0.804 45 E CB -0.169 29.509 29.700 -0.037 0.000 0.741 45 E HN 0.497 nan 8.360 nan 0.000 0.458 46 L N 0.090 121.280 121.223 -0.056 0.000 2.109 46 L HA -0.049 4.291 4.340 0.000 0.000 0.207 46 L C 2.548 179.363 176.870 -0.092 0.000 1.086 46 L CA 0.732 55.536 54.840 -0.061 0.000 0.760 46 L CB -0.498 41.536 42.059 -0.040 0.000 0.910 46 L HN 0.114 nan 8.230 nan 0.000 0.437 47 A N 0.037 122.788 122.820 -0.114 0.000 2.070 47 A HA -0.164 4.156 4.320 0.000 0.000 0.220 47 A C 2.052 179.491 177.584 -0.242 0.000 1.159 47 A CA 1.201 53.119 52.037 -0.198 0.000 0.656 47 A CB -0.344 18.508 19.000 -0.246 0.000 0.800 47 A HN 0.454 nan 8.150 nan 0.000 0.453 48 E N -0.587 119.506 120.200 -0.179 0.000 2.481 48 E HA 0.088 4.438 4.350 0.000 0.000 0.195 48 E C -0.335 176.176 176.600 -0.147 0.000 1.047 48 E CA -0.143 56.156 56.400 -0.169 0.000 0.867 48 E CB -0.015 29.614 29.700 -0.119 0.000 0.858 48 E HN 0.635 nan 8.360 nan 0.000 0.513 49 I N 2.438 122.930 120.570 -0.131 0.000 2.416 49 I HA 0.006 4.176 4.170 0.000 0.000 0.288 49 I C 0.239 176.284 176.117 -0.120 0.000 1.051 49 I CA -0.482 60.749 61.300 -0.113 0.000 1.375 49 I CB 0.564 38.512 38.000 -0.086 0.000 1.407 49 I HN -0.198 nan 8.210 nan 0.000 0.516 50 D N 4.979 125.303 120.400 -0.126 0.000 2.487 50 D HA 0.072 4.712 4.640 0.000 0.000 0.243 50 D C -0.061 176.260 176.300 0.035 0.000 1.154 50 D CA 0.795 54.743 54.000 -0.087 0.000 0.876 50 D CB 0.808 41.495 40.800 -0.189 0.000 1.161 50 D HN 0.441 nan 8.370 nan 0.000 0.478 51 T N 2.421 117.029 114.554 0.091 0.000 2.893 51 T HA 0.342 4.692 4.350 0.000 0.000 0.291 51 T C 0.119 174.855 174.700 0.060 0.000 1.028 51 T CA -0.651 61.511 62.100 0.103 0.000 0.995 51 T CB 1.536 70.393 68.868 -0.018 0.000 1.051 51 T HN 0.241 nan 8.240 nan 0.000 0.470 52 M N 3.809 123.339 119.600 -0.117 0.000 2.188 52 M HA 0.415 4.895 4.480 0.000 0.000 0.354 52 M C -0.659 175.494 176.300 -0.246 0.000 1.342 52 M CA -0.237 54.755 55.300 -0.514 0.000 1.117 52 M CB 0.160 32.349 32.600 -0.684 0.000 1.670 52 M HN 0.521 nan 8.290 nan 0.000 0.466 53 I N 8.219 128.595 120.570 -0.323 0.000 2.471 53 I HA 0.195 4.365 4.170 0.000 0.000 0.286 53 I C -1.824 174.182 176.117 -0.185 0.000 1.079 53 I CA -1.875 59.207 61.300 -0.363 0.000 1.398 53 I CB 0.550 38.004 38.000 -0.910 0.000 1.403 53 I HN 0.501 nan 8.210 nan 0.000 0.530 54 P HA 0.100 nan 4.420 nan 0.000 0.237 54 P C 0.396 177.600 177.300 -0.160 0.000 1.788 54 P CA -0.020 62.899 63.100 -0.301 0.000 1.061 54 P CB -0.198 31.268 31.700 -0.388 0.000 1.967 55 F N 0.226 120.165 119.950 -0.018 0.000 2.126 55 F HA -0.136 4.391 4.527 0.000 0.000 0.299 55 F C 1.547 177.334 175.800 -0.021 0.000 1.096 55 F CA 1.536 59.541 58.000 0.009 0.000 1.255 55 F CB -0.374 38.657 39.000 0.052 0.000 0.997 55 F HN 0.143 nan 8.300 nan 0.000 0.479 56 D N 0.805 121.298 120.400 0.155 0.000 2.639 56 D HA 0.135 4.775 4.640 0.000 0.000 0.233 56 D C 0.104 176.400 176.300 -0.008 0.000 1.161 56 D CA 0.062 54.101 54.000 0.064 0.000 1.003 56 D CB -0.197 40.633 40.800 0.050 0.000 1.034 56 D HN 0.164 nan 8.370 nan 0.000 0.514 57 L N 2.170 123.387 121.223 -0.010 0.000 2.922 57 L HA 0.058 4.398 4.340 0.000 0.000 0.244 57 L C 1.136 177.990 176.870 -0.027 0.000 1.324 57 L CA -0.290 54.524 54.840 -0.042 0.000 1.172 57 L CB -0.604 41.429 42.059 -0.043 0.000 1.545 57 L HN 0.180 nan 8.230 nan 0.000 0.438 58 S N -0.604 115.085 115.700 -0.019 0.000 2.579 58 S HA 0.250 4.720 4.470 0.000 0.000 0.275 58 S C 1.571 176.158 174.600 -0.022 0.000 1.345 58 S CA -0.058 58.134 58.200 -0.014 0.000 1.031 58 S CB 1.782 64.977 63.200 -0.008 0.000 0.892 58 S HN 0.347 nan 8.310 nan 0.000 0.529 59 A N 2.236 125.046 122.820 -0.017 0.000 1.997 59 A HA -0.119 4.201 4.320 0.000 0.000 0.221 59 A C 2.265 179.835 177.584 -0.022 0.000 1.172 59 A CA 2.308 54.333 52.037 -0.020 0.000 0.645 59 A CB -1.716 17.276 19.000 -0.014 0.000 0.813 59 A HN 1.265 nan 8.150 nan 0.000 0.454 60 T N -4.306 110.237 114.554 -0.019 0.000 3.044 60 T HA 0.223 4.573 4.350 0.000 0.000 0.250 60 T C 1.499 176.185 174.700 -0.024 0.000 1.081 60 T CA 0.732 62.821 62.100 -0.019 0.000 1.040 60 T CB 0.166 69.026 68.868 -0.013 0.000 0.962 60 T HN 0.494 nan 8.240 nan 0.000 0.506 61 K N 1.349 121.731 120.400 -0.030 0.000 2.335 61 K HA 0.161 4.481 4.320 0.000 0.000 0.195 61 K C 0.749 177.308 176.600 -0.069 0.000 1.058 61 K CA -0.006 56.258 56.287 -0.039 0.000 0.988 61 K CB 0.330 32.811 32.500 -0.031 0.000 0.880 61 K HN 0.532 nan 8.250 nan 0.000 0.513 62 K N 1.997 122.354 120.400 -0.073 0.000 2.469 62 K HA -0.006 4.314 4.320 0.000 0.000 0.274 62 K C -0.108 176.430 176.600 -0.104 0.000 0.983 62 K CA 0.079 56.305 56.287 -0.102 0.000 0.974 62 K CB 0.106 32.555 32.500 -0.086 0.000 0.913 62 K HN 0.006 nan 8.250 nan 0.000 0.493 63 N N -0.156 118.463 118.700 -0.136 0.000 2.693 63 N HA -0.192 4.548 4.740 0.000 0.000 0.249 63 N C -0.690 174.775 175.510 -0.075 0.000 1.119 63 N CA 1.767 54.752 53.050 -0.109 0.000 0.717 63 N CB -1.567 36.868 38.487 -0.087 0.000 1.071 63 N HN 0.985 nan 8.380 nan 0.000 0.555 64 T N -4.795 109.709 114.554 -0.084 0.000 2.865 64 T HA 0.512 4.862 4.350 0.000 0.000 0.294 64 T C 1.380 176.066 174.700 -0.024 0.000 1.119 64 T CA -0.884 61.194 62.100 -0.038 0.000 1.007 64 T CB 1.523 70.375 68.868 -0.027 0.000 1.225 64 T HN -0.182 nan 8.240 nan 0.000 0.515 65 M N 0.613 120.241 119.600 0.046 0.000 2.337 65 M HA -0.070 4.410 4.480 0.000 0.000 0.261 65 M C 1.850 178.221 176.300 0.117 0.000 1.067 65 M CA 1.433 56.813 55.300 0.134 0.000 1.074 65 M CB -1.078 31.587 32.600 0.109 0.000 1.395 65 M HN 0.736 nan 8.290 nan 0.000 0.431 66 E N 0.202 120.422 120.200 0.033 0.000 2.204 66 E HA -0.165 4.185 4.350 0.000 0.000 0.194 66 E C 1.892 178.485 176.600 -0.013 0.000 0.989 66 E CA 1.162 57.575 56.400 0.022 0.000 0.824 66 E CB -0.391 29.312 29.700 0.004 0.000 0.756 66 E HN 0.702 nan 8.360 nan 0.000 0.477 67 M N -1.302 118.223 119.600 -0.125 0.000 2.358 67 M HA -0.134 4.346 4.480 0.000 0.000 0.264 67 M C 1.191 177.370 176.300 -0.201 0.000 1.064 67 M CA 1.497 56.671 55.300 -0.210 0.000 1.093 67 M CB -0.520 31.859 32.600 -0.369 0.000 1.401 67 M HN -0.062 nan 8.290 nan 0.000 0.440 68 Y N 1.216 121.528 120.300 0.019 0.000 2.544 68 Y HA 0.261 4.811 4.550 0.000 0.000 0.286 68 Y C 0.468 176.412 175.900 0.073 0.000 1.141 68 Y CA 0.142 58.254 58.100 0.019 0.000 1.299 68 Y CB 0.016 38.456 38.460 -0.035 0.000 1.030 68 Y HN 0.227 nan 8.280 nan 0.000 0.543 69 R N 0.526 121.141 120.500 0.192 0.000 2.198 69 R HA 0.420 4.760 4.340 0.000 0.000 0.339 69 R C -1.078 175.290 176.300 0.115 0.000 1.020 69 R CA -0.460 55.726 56.100 0.144 0.000 0.864 69 R CB 1.289 31.647 30.300 0.096 0.000 1.105 69 R HN -0.169 nan 8.270 nan 0.000 0.463 70 V N 4.423 124.404 119.914 0.111 0.000 2.353 70 V HA 0.172 4.292 4.120 0.000 0.000 0.264 70 V C 0.468 176.576 176.094 0.023 0.000 1.049 70 V CA -0.616 61.703 62.300 0.032 0.000 0.896 70 V CB 0.734 32.518 31.823 -0.065 0.000 1.025 70 V HN 0.567 nan 8.190 nan 0.000 0.475 71 R N 5.406 125.917 120.500 0.019 0.000 2.401 71 R HA 0.433 4.773 4.340 0.000 0.000 0.299 71 R C -0.805 175.520 176.300 0.043 0.000 1.064 71 R CA 0.385 56.501 56.100 0.027 0.000 1.000 71 R CB 0.112 30.426 30.300 0.025 0.000 0.973 71 R HN 0.699 nan 8.270 nan 0.000 0.438 72 L N 2.743 124.011 121.223 0.076 0.000 2.286 72 L HA 0.668 5.008 4.340 0.000 0.000 0.265 72 L C -0.253 176.711 176.870 0.156 0.000 1.012 72 L CA -1.034 53.904 54.840 0.164 0.000 0.818 72 L CB 2.183 44.364 42.059 0.203 0.000 1.337 72 L HN 0.915 nan 8.230 nan 0.000 0.438 73 S N -2.146 113.666 115.700 0.187 0.000 2.596 73 S HA 0.220 4.690 4.470 0.000 0.000 0.270 73 S C -0.484 174.127 174.600 0.019 0.000 1.155 73 S CA -0.742 57.505 58.200 0.079 0.000 0.827 73 S CB 1.706 64.925 63.200 0.030 0.000 1.130 73 S HN 0.739 nan 8.310 nan 0.000 0.467 74 D N 0.712 121.112 120.400 -0.000 0.000 2.346 74 D HA 0.000 4.640 4.640 0.000 0.000 0.248 74 D C 0.435 176.682 176.300 -0.089 0.000 1.173 74 D CA -0.233 53.746 54.000 -0.035 0.000 0.878 74 D CB -0.582 40.215 40.800 -0.005 0.000 0.919 74 D HN 0.722 nan 8.370 nan 0.000 0.513 75 K N 0.046 120.363 120.400 -0.137 0.000 2.230 75 K HA 0.297 4.617 4.320 0.000 0.000 0.253 75 K C -2.335 174.157 176.600 -0.181 0.000 1.008 75 K CA -1.377 54.822 56.287 -0.146 0.000 0.910 75 K CB -0.320 32.091 32.500 -0.148 0.000 0.994 75 K HN -0.160 nan 8.250 nan 0.000 0.495 76 P HA -0.075 nan 4.420 nan 0.000 0.268 76 P C -0.830 176.398 177.300 -0.119 0.000 1.208 76 P CA 0.067 63.113 63.100 -0.091 0.000 0.777 76 P CB 0.219 31.888 31.700 -0.052 0.000 0.875 77 H N 0.459 119.448 119.070 -0.135 0.000 3.125 77 H HA 0.179 4.735 4.556 0.000 0.000 0.310 77 H C -0.036 175.252 175.328 -0.066 0.000 0.980 77 H CA 1.066 57.046 56.048 -0.113 0.000 1.422 77 H CB -0.029 29.699 29.762 -0.055 0.000 1.432 77 H HN 0.249 nan 8.280 nan 0.000 0.577 78 T N 2.947 117.113 114.554 -0.647 0.000 2.908 78 T HA 0.182 4.532 4.350 0.000 0.000 0.290 78 T C 0.241 174.635 174.700 -0.509 0.000 1.034 78 T CA -0.892 60.943 62.100 -0.441 0.000 1.010 78 T CB 1.081 69.843 68.868 -0.178 0.000 1.068 78 T HN 0.671 nan 8.240 nan 0.000 0.481 79 D N 1.815 122.097 120.400 -0.197 0.000 2.342 79 D HA 0.209 4.849 4.640 0.000 0.000 0.221 79 D C -0.254 176.168 176.300 0.203 0.000 1.101 79 D CA 0.030 54.027 54.000 -0.006 0.000 0.837 79 D CB 0.263 41.055 40.800 -0.012 0.000 0.938 79 D HN 0.505 nan 8.370 nan 0.000 0.508 80 D N 1.417 121.912 120.400 0.158 0.000 2.304 80 D HA 0.170 4.810 4.640 0.000 0.000 0.247 80 D C -2.188 174.162 176.300 0.083 0.000 1.089 80 D CA -1.435 52.665 54.000 0.168 0.000 0.910 80 D CB 1.179 42.011 40.800 0.054 0.000 1.199 80 D HN -0.021 nan 8.370 nan 0.000 0.426 81 P HA 0.141 nan 4.420 nan 0.000 0.271 81 P C 0.902 177.957 177.300 -0.408 0.000 1.216 81 P CA -0.096 62.595 63.100 -0.681 0.000 0.771 81 P CB 0.970 32.313 31.700 -0.595 0.000 0.864 82 I N 1.891 122.155 120.570 -0.510 0.000 2.233 82 I HA -0.122 4.048 4.170 0.000 0.000 0.243 82 I C 0.930 176.858 176.117 -0.316 0.000 1.093 82 I CA 1.471 62.549 61.300 -0.369 0.000 1.380 82 I CB -0.217 37.482 38.000 -0.502 0.000 1.067 82 I HN 0.321 nan 8.210 nan 0.000 0.413 83 L N -2.757 118.237 121.223 -0.380 0.000 2.465 83 L HA 0.633 4.973 4.340 0.000 0.000 0.257 83 L C -1.343 175.395 176.870 -0.221 0.000 0.988 83 L CA -0.819 53.860 54.840 -0.268 0.000 0.827 83 L CB 1.743 43.599 42.059 -0.338 0.000 1.397 83 L HN -0.266 nan 8.230 nan 0.000 0.410 84 C N 2.156 121.403 119.300 -0.088 0.000 2.482 84 C HA 0.836 5.296 4.460 0.000 0.000 0.317 84 C C -0.572 174.470 174.990 0.087 0.000 1.197 84 C CA -0.570 58.440 59.018 -0.014 0.000 1.432 84 C CB 1.280 29.015 27.740 -0.009 0.000 2.062 84 C HN 0.877 nan 8.230 nan 0.000 0.471 85 L N 2.435 123.740 121.223 0.137 0.000 2.470 85 L HA 0.419 4.759 4.340 0.000 0.000 0.268 85 L C -0.371 176.619 176.870 0.199 0.000 0.964 85 L CA 0.222 55.165 54.840 0.173 0.000 0.839 85 L CB 2.044 44.214 42.059 0.185 0.000 1.276 85 L HN 0.726 nan 8.230 nan 0.000 0.403 86 S N 3.842 119.658 115.700 0.194 0.000 2.505 86 S HA 0.227 4.697 4.470 0.000 0.000 0.276 86 S C 0.003 174.684 174.600 0.136 0.000 1.274 86 S CA -0.415 57.888 58.200 0.171 0.000 1.053 86 S CB 0.954 64.248 63.200 0.157 0.000 0.919 86 S HN 0.436 nan 8.310 nan 0.000 0.490 87 L N 5.022 126.319 121.223 0.123 0.000 2.400 87 L HA 0.186 4.526 4.340 0.000 0.000 0.262 87 L C -0.157 176.829 176.870 0.192 0.000 1.309 87 L CA 0.666 55.613 54.840 0.178 0.000 1.186 87 L CB -0.866 41.334 42.059 0.235 0.000 1.375 87 L HN 0.495 nan 8.230 nan 0.000 0.433 88 S N 4.803 120.589 115.700 0.144 0.000 2.112 88 S HA 0.318 4.788 4.470 0.000 0.000 0.151 88 S C -1.766 172.854 174.600 0.033 0.000 1.723 88 S CA -0.632 57.652 58.200 0.141 0.000 1.263 88 S CB 0.687 63.967 63.200 0.134 0.000 1.194 88 S HN 0.393 nan 8.310 nan 0.000 0.419 89 P HA -0.094 nan 4.420 nan 0.000 0.218 89 P C 1.169 178.372 177.300 -0.163 0.000 1.148 89 P CA 0.982 63.950 63.100 -0.221 0.000 0.822 89 P CB 0.191 31.588 31.700 -0.505 0.000 0.784 90 A N -0.563 122.179 122.820 -0.129 0.000 2.095 90 A HA 0.040 4.360 4.320 0.000 0.000 0.212 90 A C 2.112 179.700 177.584 0.006 0.000 1.162 90 A CA 1.405 53.406 52.037 -0.060 0.000 0.753 90 A CB -0.660 18.329 19.000 -0.018 0.000 0.840 90 A HN 0.340 nan 8.150 nan 0.000 0.468 91 S N -1.305 114.422 115.700 0.045 0.000 2.539 91 S HA 0.077 4.547 4.470 0.000 0.000 0.226 91 S C 0.471 175.113 174.600 0.071 0.000 1.054 91 S CA 0.058 58.301 58.200 0.072 0.000 0.910 91 S CB -0.357 62.900 63.200 0.094 0.000 0.818 91 S HN 0.450 nan 8.310 nan 0.000 0.490 92 D N 3.833 124.274 120.400 0.069 0.000 2.458 92 D HA 0.111 4.751 4.640 0.000 0.000 0.243 92 D C -1.574 174.764 176.300 0.064 0.000 1.146 92 D CA -1.274 52.769 54.000 0.073 0.000 0.877 92 D CB 1.501 42.350 40.800 0.083 0.000 1.176 92 D HN 0.046 nan 8.370 nan 0.000 0.461 93 P HA -0.106 nan 4.420 nan 0.000 0.218 93 P C 1.050 178.386 177.300 0.060 0.000 1.148 93 P CA 1.070 64.213 63.100 0.071 0.000 0.822 93 P CB 0.218 31.945 31.700 0.044 0.000 0.784 94 R N -1.002 119.516 120.500 0.030 0.000 2.148 94 R HA 0.090 4.430 4.340 0.000 0.000 0.223 94 R C 2.213 178.484 176.300 -0.048 0.000 1.088 94 R CA 0.819 56.904 56.100 -0.024 0.000 0.985 94 R CB -0.489 29.801 30.300 -0.017 0.000 0.880 94 R HN 0.257 nan 8.270 nan 0.000 0.451 95 L N -0.477 120.742 121.223 -0.007 0.000 2.425 95 L HA 0.052 4.392 4.340 0.000 0.000 0.215 95 L C 2.217 179.069 176.870 -0.030 0.000 1.065 95 L CA 0.386 55.208 54.840 -0.030 0.000 0.842 95 L CB -0.129 41.923 42.059 -0.011 0.000 1.033 95 L HN 0.166 nan 8.230 nan 0.000 0.474 96 S N -1.168 114.530 115.700 -0.004 0.000 2.440 96 S HA -0.217 4.253 4.470 0.000 0.000 0.240 96 S C 1.551 176.060 174.600 -0.152 0.000 1.014 96 S CA 1.107 59.281 58.200 -0.044 0.000 0.980 96 S CB -0.518 62.675 63.200 -0.012 0.000 0.775 96 S HN 0.477 nan 8.310 nan 0.000 0.499 97 H N 1.508 120.611 119.070 0.056 0.000 2.652 97 H HA 0.226 4.782 4.556 0.000 0.000 0.274 97 H C 0.742 176.091 175.328 0.035 0.000 1.021 97 H CA 0.693 56.779 56.048 0.063 0.000 1.187 97 H CB 0.232 29.999 29.762 0.009 0.000 1.505 97 H HN 0.643 nan 8.280 nan 0.000 0.530 98 T N -1.867 112.722 114.554 0.059 0.000 2.860 98 T HA 0.002 4.352 4.350 0.000 0.000 0.299 98 T C 1.643 176.334 174.700 -0.014 0.000 1.045 98 T CA -0.480 61.623 62.100 0.004 0.000 1.071 98 T CB 1.420 70.244 68.868 -0.073 0.000 0.985 98 T HN -0.043 nan 8.240 nan 0.000 0.537 99 M N 1.318 120.904 119.600 -0.024 0.000 2.108 99 M HA -0.045 4.435 4.480 0.000 0.000 0.257 99 M C 1.775 178.038 176.300 -0.061 0.000 1.071 99 M CA 1.473 56.757 55.300 -0.027 0.000 1.093 99 M CB -1.374 31.203 32.600 -0.038 0.000 1.345 99 M HN 0.780 nan 8.290 nan 0.000 0.403 100 L N -0.318 120.830 121.223 -0.126 0.000 1.989 100 L HA -0.007 4.333 4.340 0.000 0.000 0.211 100 L C 2.230 179.017 176.870 -0.139 0.000 1.071 100 L CA 2.388 57.115 54.840 -0.188 0.000 0.749 100 L CB -1.470 40.406 42.059 -0.305 0.000 0.890 100 L HN 0.386 nan 8.230 nan 0.000 0.431 101 G N -1.270 107.452 108.800 -0.129 0.000 2.440 101 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 101 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 101 G C 1.447 176.279 174.900 -0.114 0.000 1.154 101 G CA 0.683 45.712 45.100 -0.118 0.000 0.767 101 G HN 0.424 nan 8.290 nan 0.000 0.552 102 E N 0.494 120.652 120.200 -0.071 0.000 2.051 102 E HA -0.072 4.278 4.350 0.000 0.000 0.192 102 E C 2.634 179.264 176.600 0.051 0.000 0.991 102 E CA 0.596 56.963 56.400 -0.055 0.000 0.799 102 E CB -0.266 29.463 29.700 0.047 0.000 0.748 102 E HN 0.528 nan 8.360 nan 0.000 0.449 103 I N 0.578 121.213 120.570 0.108 0.000 2.226 103 I HA -0.266 3.904 4.170 0.000 0.000 0.245 103 I C 2.270 178.556 176.117 0.282 0.000 1.100 103 I CA 0.541 61.981 61.300 0.233 0.000 1.374 103 I CB -0.191 37.887 38.000 0.129 0.000 1.057 103 I HN 0.051 nan 8.210 nan 0.000 0.413 104 L N 0.570 121.874 121.223 0.135 0.000 2.127 104 L HA -0.210 4.130 4.340 0.000 0.000 0.211 104 L C 1.942 178.870 176.870 0.097 0.000 1.089 104 L CA 1.724 56.655 54.840 0.151 0.000 0.757 104 L CB -0.907 41.168 42.059 0.027 0.000 0.899 104 L HN 0.291 nan 8.230 nan 0.000 0.434 105 N N -1.726 116.920 118.700 -0.090 0.000 2.521 105 N HA -0.112 4.628 4.740 0.000 0.000 0.188 105 N C 0.581 175.869 175.510 -0.370 0.000 1.146 105 N CA 0.447 53.319 53.050 -0.297 0.000 0.893 105 N CB 0.159 38.237 38.487 -0.682 0.000 0.975 105 N HN 0.389 nan 8.380 nan 0.000 0.451 106 Y N -0.879 119.373 120.300 -0.079 0.000 2.458 106 Y HA 0.204 4.754 4.550 0.000 0.000 0.256 106 Y C -0.365 175.262 175.900 -0.455 0.000 1.159 106 Y CA -0.002 57.961 58.100 -0.228 0.000 1.261 106 Y CB 0.228 38.549 38.460 -0.230 0.000 1.119 106 Y HN -0.063 nan 8.280 nan 0.000 0.524 107 Y N -1.995 118.349 120.300 0.073 0.000 2.553 107 Y HA 0.260 4.810 4.550 0.000 0.000 0.347 107 Y C 1.224 177.122 175.900 -0.003 0.000 1.019 107 Y CA -1.015 57.109 58.100 0.039 0.000 1.032 107 Y CB 1.689 40.200 38.460 0.086 0.000 1.284 107 Y HN -0.257 nan 8.280 nan 0.000 0.466 108 T N -1.120 113.463 114.554 0.049 0.000 3.035 108 T HA 0.058 4.408 4.350 0.000 0.000 0.259 108 T C -0.225 174.475 174.700 0.001 0.000 1.078 108 T CA 0.850 62.887 62.100 -0.105 0.000 1.132 108 T CB -0.204 68.416 68.868 -0.413 0.000 0.900 108 T HN 0.508 nan 8.240 nan 0.000 0.480 109 H N 0.156 119.335 119.070 0.181 0.000 2.589 109 H HA 0.454 5.010 4.556 0.000 0.000 0.351 109 H C -0.916 174.633 175.328 0.368 0.000 1.074 109 H CA -1.428 54.730 56.048 0.185 0.000 1.203 109 H CB 1.552 31.251 29.762 -0.105 0.000 1.558 109 H HN 0.328 nan 8.280 nan 0.000 0.522 110 W N 1.971 123.484 121.300 0.356 0.000 2.781 110 W HA 0.856 5.516 4.660 0.000 0.000 0.345 110 W C -1.751 174.612 176.519 -0.260 0.000 1.085 110 W CA -1.297 56.091 57.345 0.073 0.000 1.198 110 W CB 1.242 30.723 29.460 0.035 0.000 1.423 110 W HN 0.687 nan 8.180 nan 0.000 0.532 111 A N 1.614 123.935 122.820 -0.832 0.000 2.594 111 A HA 0.909 5.229 4.320 0.000 0.000 0.295 111 A C -0.217 176.410 177.584 -1.594 0.000 1.071 111 A CA -0.071 50.946 52.037 -1.699 0.000 0.685 111 A CB 1.069 18.817 19.000 -2.087 0.000 1.285 111 A HN 2.223 nan 8.150 nan 0.000 0.405 112 G N -0.389 107.437 108.800 -1.624 0.000 2.371 112 G HA2 0.467 4.427 3.960 0.000 0.000 0.663 112 G HA3 0.467 4.427 3.960 0.000 0.000 0.663 112 G C -0.472 174.561 174.900 0.221 0.000 1.311 112 G CA -0.223 44.508 45.100 -0.615 0.000 0.985 112 G HN 1.500 nan 8.290 nan 0.000 0.566 113 S N -0.598 115.287 115.700 0.309 0.000 2.578 113 S HA 0.798 5.268 4.470 0.000 0.000 0.283 113 S C 0.241 175.018 174.600 0.294 0.000 1.195 113 S CA -0.496 57.907 58.200 0.338 0.000 1.050 113 S CB 1.254 64.578 63.200 0.206 0.000 1.012 113 S HN 0.630 nan 8.310 nan 0.000 0.511 114 L N 2.273 123.604 121.223 0.180 0.000 2.319 114 L HA 0.647 4.987 4.340 0.000 0.000 0.267 114 L C -0.399 176.424 176.870 -0.079 0.000 1.011 114 L CA -0.874 53.945 54.840 -0.034 0.000 0.818 114 L CB 1.670 43.670 42.059 -0.098 0.000 1.316 114 L HN 0.602 nan 8.230 nan 0.000 0.432 115 K N 0.911 121.171 120.400 -0.234 0.000 2.482 115 K HA 0.580 4.900 4.320 0.000 0.000 0.251 115 K C -1.672 174.738 176.600 -0.316 0.000 0.936 115 K CA -0.572 55.628 56.287 -0.144 0.000 0.791 115 K CB 1.948 34.398 32.500 -0.084 0.000 1.213 115 K HN 0.147 nan 8.250 nan 0.000 0.428 116 F N 1.359 121.278 119.950 -0.053 0.000 2.404 116 F HA 0.301 4.828 4.527 0.000 0.000 0.354 116 F C -0.018 175.675 175.800 -0.179 0.000 1.122 116 F CA -0.353 57.574 58.000 -0.122 0.000 1.080 116 F CB 2.246 41.224 39.000 -0.036 0.000 1.131 116 F HN 0.436 nan 8.300 nan 0.000 0.471 117 T N 4.499 118.983 114.554 -0.118 0.000 2.779 117 T HA 0.514 4.864 4.350 0.000 0.000 0.280 117 T C -0.805 173.766 174.700 -0.215 0.000 0.987 117 T CA -0.466 61.565 62.100 -0.114 0.000 0.966 117 T CB 0.505 69.326 68.868 -0.078 0.000 0.933 117 T HN 0.126 nan 8.240 nan 0.000 0.442 118 F N 2.486 122.425 119.950 -0.020 0.000 2.443 118 F HA 0.603 5.130 4.527 0.000 0.000 0.335 118 F C -0.095 175.735 175.800 0.050 0.000 1.104 118 F CA -1.204 56.819 58.000 0.038 0.000 1.013 118 F CB 1.301 40.252 39.000 -0.081 0.000 1.136 118 F HN 0.284 nan 8.300 nan 0.000 0.470 119 L N 4.881 126.398 121.223 0.490 0.000 2.280 119 L HA 0.473 4.813 4.340 0.000 0.000 0.287 119 L C -1.210 176.019 176.870 0.598 0.000 1.023 119 L CA -0.533 54.598 54.840 0.485 0.000 0.819 119 L CB 0.524 42.840 42.059 0.428 0.000 1.212 119 L HN 0.472 nan 8.230 nan 0.000 0.420 120 F N 5.646 125.908 119.950 0.519 0.000 2.438 120 F HA 0.258 4.785 4.527 0.000 0.000 0.360 120 F C 0.480 176.410 175.800 0.217 0.000 1.118 120 F CA -0.242 57.967 58.000 0.347 0.000 1.164 120 F CB 0.400 39.554 39.000 0.256 0.000 1.131 120 F HN 0.549 nan 8.300 nan 0.000 0.527 121 C N 5.796 124.943 119.300 -0.256 0.000 2.404 121 C HA 0.441 4.901 4.460 0.000 0.000 0.325 121 C C 1.285 176.003 174.990 -0.453 0.000 1.363 121 C CA -0.406 58.474 59.018 -0.230 0.000 1.775 121 C CB -1.804 25.894 27.740 -0.069 0.000 2.254 121 C HN 0.984 nan 8.230 nan 0.000 0.568 122 G N 0.871 109.057 108.800 -1.023 0.000 2.535 122 G HA2 0.486 4.446 3.960 0.000 0.000 0.303 122 G HA3 0.486 4.446 3.960 0.000 0.000 0.303 122 G C 0.152 174.936 174.900 -0.192 0.000 1.237 122 G CA -0.027 44.648 45.100 -0.709 0.000 0.986 122 G HN 0.524 nan 8.290 nan 0.000 0.494 123 S N -0.852 114.837 115.700 -0.018 0.000 2.589 123 S HA 0.068 4.538 4.470 0.000 0.000 0.265 123 S C 1.539 176.227 174.600 0.146 0.000 1.342 123 S CA 0.067 58.303 58.200 0.060 0.000 1.005 123 S CB 0.953 64.185 63.200 0.054 0.000 0.909 123 S HN 0.472 nan 8.310 nan 0.000 0.555 124 M N 1.119 120.787 119.600 0.113 0.000 2.213 124 M HA 0.068 4.548 4.480 0.000 0.000 0.263 124 M C 1.671 178.032 176.300 0.101 0.000 1.062 124 M CA 1.614 56.984 55.300 0.117 0.000 1.105 124 M CB -0.716 31.932 32.600 0.080 0.000 1.385 124 M HN 0.712 nan 8.290 nan 0.000 0.417 125 M N -0.022 119.628 119.600 0.084 0.000 2.549 125 M HA 0.118 4.598 4.480 0.000 0.000 0.260 125 M C 0.521 176.865 176.300 0.073 0.000 1.076 125 M CA 0.437 55.776 55.300 0.064 0.000 1.090 125 M CB -1.617 31.012 32.600 0.049 0.000 1.418 125 M HN 0.263 nan 8.290 nan 0.000 0.486 126 A N 1.188 124.085 122.820 0.128 0.000 2.328 126 A HA 0.459 4.779 4.320 0.000 0.000 0.284 126 A C 0.606 178.212 177.584 0.037 0.000 1.160 126 A CA -0.355 51.768 52.037 0.143 0.000 0.818 126 A CB 0.156 19.354 19.000 0.330 0.000 1.087 126 A HN 0.433 nan 8.150 nan 0.000 0.504 127 T N -0.395 114.134 114.554 -0.041 0.000 2.942 127 T HA 0.894 5.244 4.350 0.000 0.000 0.289 127 T C -0.057 174.513 174.700 -0.217 0.000 1.044 127 T CA -0.217 61.793 62.100 -0.150 0.000 1.023 127 T CB 1.940 70.752 68.868 -0.092 0.000 1.123 127 T HN 2.109 nan 8.240 nan 0.000 0.512 128 G N 0.605 109.227 108.800 -0.296 0.000 2.404 128 G HA2 0.483 4.443 3.960 0.000 0.000 0.298 128 G HA3 0.483 4.443 3.960 0.000 0.000 0.298 128 G C -2.064 172.648 174.900 -0.314 0.000 1.577 128 G CA -1.073 43.868 45.100 -0.265 0.000 0.847 128 G HN 0.774 nan 8.290 nan 0.000 0.598 129 K N 0.751 121.042 120.400 -0.182 0.000 2.323 129 K HA 0.670 4.990 4.320 0.000 0.000 0.259 129 K C -0.535 176.009 176.600 -0.092 0.000 0.947 129 K CA -0.597 55.594 56.287 -0.160 0.000 0.819 129 K CB 2.290 34.751 32.500 -0.065 0.000 1.109 129 K HN 0.347 nan 8.250 nan 0.000 0.429 130 L N 3.304 124.453 121.223 -0.124 0.000 2.333 130 L HA 0.586 4.926 4.340 0.000 0.000 0.269 130 L C -0.783 176.152 176.870 0.109 0.000 1.010 130 L CA -1.217 53.604 54.840 -0.032 0.000 0.818 130 L CB 1.605 43.585 42.059 -0.132 0.000 1.306 130 L HN 0.451 nan 8.230 nan 0.000 0.430 131 L N 2.290 123.590 121.223 0.129 0.000 2.305 131 L HA 0.559 4.899 4.340 0.000 0.000 0.284 131 L C -1.055 175.923 176.870 0.179 0.000 1.013 131 L CA -0.555 54.394 54.840 0.180 0.000 0.819 131 L CB 1.653 43.802 42.059 0.149 0.000 1.227 131 L HN 0.284 nan 8.230 nan 0.000 0.417 132 V N 4.139 124.163 119.914 0.182 0.000 2.370 132 V HA 0.458 4.578 4.120 0.000 0.000 0.279 132 V C 0.107 176.338 176.094 0.228 0.000 1.029 132 V CA -0.240 62.142 62.300 0.136 0.000 0.870 132 V CB 1.359 33.248 31.823 0.110 0.000 0.984 132 V HN 0.800 nan 8.190 nan 0.000 0.451 133 S N 4.068 119.905 115.700 0.229 0.000 2.568 133 S HA 0.756 5.226 4.470 0.000 0.000 0.302 133 S C -1.580 173.201 174.600 0.303 0.000 1.082 133 S CA -0.480 57.882 58.200 0.269 0.000 1.009 133 S CB 1.425 64.767 63.200 0.236 0.000 1.069 133 S HN 0.650 nan 8.310 nan 0.000 0.500 134 Y N 2.507 122.905 120.300 0.163 0.000 2.329 134 Y HA 0.655 5.205 4.550 0.000 0.000 0.328 134 Y C -0.745 175.242 175.900 0.145 0.000 0.992 134 Y CA -1.033 57.154 58.100 0.145 0.000 1.151 134 Y CB 1.153 39.698 38.460 0.142 0.000 1.150 134 Y HN 0.767 nan 8.280 nan 0.000 0.450 135 A N 8.995 131.634 122.820 -0.300 0.000 2.256 135 A HA 0.683 5.003 4.320 0.000 0.000 0.317 135 A C -2.791 174.423 177.584 -0.617 0.000 1.318 135 A CA -1.900 49.931 52.037 -0.342 0.000 0.894 135 A CB 0.048 19.066 19.000 0.029 0.000 1.165 135 A HN 0.536 nan 8.150 nan 0.000 0.525 136 P HA 0.186 nan 4.420 nan 0.000 0.268 136 P C -2.444 174.745 177.300 -0.185 0.000 1.208 136 P CA -0.649 62.194 63.100 -0.429 0.000 0.777 136 P CB -0.293 31.239 31.700 -0.280 0.000 0.875 137 P HA 0.199 nan 4.420 nan 0.000 0.273 137 P C 0.898 178.195 177.300 -0.005 0.000 1.250 137 P CA 0.380 63.428 63.100 -0.087 0.000 0.793 137 P CB 0.209 31.829 31.700 -0.133 0.000 1.011 138 G N -1.669 107.170 108.800 0.064 0.000 2.278 138 G HA2 0.024 3.984 3.960 0.000 0.000 0.210 138 G HA3 0.024 3.984 3.960 0.000 0.000 0.210 138 G C 0.217 175.148 174.900 0.052 0.000 1.000 138 G CA 0.226 45.349 45.100 0.038 0.000 0.635 138 G HN 0.869 nan 8.290 nan 0.000 0.495 139 A N -0.079 122.787 122.820 0.076 0.000 2.468 139 A HA 0.698 5.018 4.320 0.000 0.000 0.277 139 A C -0.408 177.191 177.584 0.024 0.000 1.203 139 A CA -0.155 51.905 52.037 0.039 0.000 0.932 139 A CB 0.557 19.565 19.000 0.013 0.000 1.438 139 A HN 0.146 nan 8.150 nan 0.000 0.468 140 D N 1.921 122.303 120.400 -0.029 0.000 2.450 140 D HA 0.244 4.884 4.640 0.000 0.000 0.247 140 D C -2.141 174.038 176.300 -0.201 0.000 1.162 140 D CA -0.062 53.886 54.000 -0.088 0.000 0.879 140 D CB 0.268 41.026 40.800 -0.070 0.000 1.163 140 D HN 0.127 nan 8.370 nan 0.000 0.472 141 P HA 0.083 nan 4.420 nan 0.000 0.261 141 P C -2.450 174.645 177.300 -0.343 0.000 1.183 141 P CA -0.953 61.668 63.100 -0.799 0.000 0.761 141 P CB -0.417 30.648 31.700 -1.059 0.000 0.785 142 P HA 0.090 nan 4.420 nan 0.000 0.265 142 P C 0.420 177.753 177.300 0.055 0.000 1.222 142 P CA 0.215 63.294 63.100 -0.035 0.000 0.767 142 P CB 0.442 32.168 31.700 0.043 0.000 0.801 143 K N 1.799 122.228 120.400 0.050 0.000 2.358 143 K HA 0.185 4.505 4.320 0.000 0.000 0.200 143 K C 0.299 177.014 176.600 0.191 0.000 1.030 143 K CA 0.276 56.625 56.287 0.102 0.000 1.097 143 K CB 0.705 33.218 32.500 0.023 0.000 0.862 143 K HN 0.370 nan 8.250 nan 0.000 0.534 144 K N 0.429 120.909 120.400 0.133 0.000 2.498 144 K HA 0.265 4.586 4.320 0.000 0.000 0.254 144 K C 0.567 176.920 176.600 -0.411 0.000 0.933 144 K CA -0.459 55.837 56.287 0.015 0.000 0.806 144 K CB 2.425 34.902 32.500 -0.039 0.000 1.301 144 K HN -0.199 nan 8.250 nan 0.000 0.432 145 R N 1.789 121.807 120.500 -0.803 0.000 2.119 145 R HA -0.228 4.112 4.340 0.000 0.000 0.246 145 R C 1.689 177.649 176.300 -0.568 0.000 1.146 145 R CA 2.191 57.608 56.100 -1.138 0.000 0.962 145 R CB 0.079 30.003 30.300 -0.628 0.000 0.863 145 R HN 0.550 nan 8.270 nan 0.000 0.442 146 K N 0.132 120.342 120.400 -0.317 0.000 2.074 146 K HA -0.216 4.104 4.320 0.000 0.000 0.209 146 K C 1.681 178.165 176.600 -0.194 0.000 1.048 146 K CA 2.186 58.351 56.287 -0.204 0.000 0.926 146 K CB 0.059 32.483 32.500 -0.126 0.000 0.713 146 K HN 0.171 nan 8.250 nan 0.000 0.444 147 E N -0.298 119.788 120.200 -0.191 0.000 2.112 147 E HA -0.016 4.334 4.350 0.000 0.000 0.190 147 E C 1.726 178.231 176.600 -0.158 0.000 0.979 147 E CA 1.022 57.337 56.400 -0.140 0.000 0.814 147 E CB -0.086 29.555 29.700 -0.097 0.000 0.762 147 E HN 0.413 nan 8.360 nan 0.000 0.460 148 A N 1.186 123.861 122.820 -0.242 0.000 1.933 148 A HA -0.200 4.120 4.320 0.000 0.000 0.218 148 A C 2.160 179.596 177.584 -0.247 0.000 1.175 148 A CA 1.616 53.539 52.037 -0.189 0.000 0.628 148 A CB -0.619 18.234 19.000 -0.246 0.000 0.814 148 A HN 0.350 nan 8.150 nan 0.000 0.444 149 M N -0.355 119.018 119.600 -0.378 0.000 2.108 149 M HA -0.189 4.291 4.480 0.000 0.000 0.257 149 M C 1.576 177.704 176.300 -0.286 0.000 1.071 149 M CA 1.903 56.902 55.300 -0.502 0.000 1.093 149 M CB -0.363 32.036 32.600 -0.335 0.000 1.345 149 M HN 0.396 nan 8.290 nan 0.000 0.403 150 L N 0.087 121.231 121.223 -0.131 0.000 2.465 150 L HA 0.042 4.382 4.340 0.000 0.000 0.224 150 L C 1.498 178.383 176.870 0.026 0.000 1.145 150 L CA 0.250 55.072 54.840 -0.031 0.000 0.834 150 L CB -0.827 41.206 42.059 -0.044 0.000 0.944 150 L HN 0.416 nan 8.230 nan 0.000 0.451 151 G N -1.258 107.566 108.800 0.040 0.000 2.702 151 G HA2 0.274 4.234 3.960 0.000 0.000 0.254 151 G HA3 0.274 4.234 3.960 0.000 0.000 0.254 151 G C -0.555 174.469 174.900 0.206 0.000 1.380 151 G CA -0.352 44.788 45.100 0.067 0.000 1.042 151 G HN -0.106 nan 8.290 nan 0.000 0.557 152 T N 1.492 116.143 114.554 0.163 0.000 2.817 152 T HA 0.390 4.740 4.350 0.000 0.000 0.295 152 T C -0.189 174.695 174.700 0.306 0.000 0.958 152 T CA 0.430 62.661 62.100 0.218 0.000 1.157 152 T CB -0.341 68.699 68.868 0.287 0.000 0.898 152 T HN 0.672 nan 8.240 nan 0.000 0.536 153 H N 0.039 119.183 119.070 0.124 0.000 3.037 153 H HA 0.628 5.184 4.556 0.000 0.000 0.355 153 H C -1.872 173.526 175.328 0.117 0.000 1.263 153 H CA -1.066 55.058 56.048 0.128 0.000 1.129 153 H CB 0.700 30.522 29.762 0.099 0.000 1.861 153 H HN 0.294 nan 8.280 nan 0.000 0.546 154 V N 2.728 122.768 119.914 0.209 0.000 2.540 154 V HA 0.304 4.424 4.120 0.000 0.000 0.302 154 V C 0.350 176.583 176.094 0.232 0.000 1.035 154 V CA -0.708 61.682 62.300 0.150 0.000 0.873 154 V CB 1.673 33.579 31.823 0.138 0.000 0.992 154 V HN 0.603 nan 8.190 nan 0.000 0.428 155 I N 4.525 125.219 120.570 0.208 0.000 2.291 155 I HA 0.217 4.387 4.170 0.000 0.000 0.290 155 I C -0.703 175.562 176.117 0.245 0.000 1.050 155 I CA -0.141 61.289 61.300 0.217 0.000 1.245 155 I CB 0.646 38.748 38.000 0.170 0.000 1.405 155 I HN 0.690 nan 8.210 nan 0.000 0.478 156 W N 8.401 129.726 121.300 0.042 0.000 2.358 156 W HA 0.269 4.929 4.660 0.000 0.000 0.307 156 W C -0.379 176.136 176.519 -0.007 0.000 1.203 156 W CA -1.054 56.306 57.345 0.025 0.000 1.279 156 W CB 0.547 30.021 29.460 0.024 0.000 1.264 156 W HN 0.388 nan 8.180 nan 0.000 0.474 157 D N 5.902 126.428 120.400 0.210 0.000 2.317 157 D HA 0.239 4.879 4.640 0.000 0.000 0.234 157 D C -0.102 176.114 176.300 -0.141 0.000 1.112 157 D CA -0.248 53.725 54.000 -0.045 0.000 0.840 157 D CB 0.584 41.399 40.800 0.025 0.000 1.078 157 D HN 0.328 nan 8.370 nan 0.000 0.486 158 I N 3.578 123.868 120.570 -0.467 0.000 2.556 158 I HA 0.443 4.613 4.170 0.000 0.000 0.284 158 I C 1.331 177.341 176.117 -0.178 0.000 1.114 158 I CA 0.543 61.570 61.300 -0.456 0.000 1.418 158 I CB 0.807 38.262 38.000 -0.909 0.000 1.394 158 I HN 0.547 nan 8.210 nan 0.000 0.552 159 G N 4.366 113.151 108.800 -0.025 0.000 2.435 159 G HA2 0.237 4.197 3.960 0.000 0.000 0.296 159 G HA3 0.237 4.197 3.960 0.000 0.000 0.296 159 G C 0.221 175.174 174.900 0.087 0.000 1.240 159 G CA -0.772 44.343 45.100 0.026 0.000 0.872 159 G HN 0.440 nan 8.290 nan 0.000 0.480 160 L N 0.310 121.581 121.223 0.079 0.000 2.079 160 L HA -0.014 4.326 4.340 0.000 0.000 0.210 160 L C 0.990 177.925 176.870 0.107 0.000 1.081 160 L CA 0.883 55.775 54.840 0.087 0.000 0.752 160 L CB -0.365 41.733 42.059 0.064 0.000 0.896 160 L HN 0.255 nan 8.230 nan 0.000 0.433 161 Q N 0.842 120.710 119.800 0.115 0.000 2.348 161 Q HA 0.046 4.386 4.340 0.000 0.000 0.251 161 Q C 1.417 177.540 176.000 0.204 0.000 1.113 161 Q CA 0.389 56.267 55.803 0.126 0.000 0.902 161 Q CB 1.010 29.811 28.738 0.106 0.000 1.333 161 Q HN 0.342 nan 8.270 nan 0.000 0.457 162 S N 0.904 116.728 115.700 0.208 0.000 2.419 162 S HA -0.072 4.398 4.470 0.000 0.000 0.235 162 S C 0.699 175.554 174.600 0.424 0.000 1.019 162 S CA 0.536 58.923 58.200 0.312 0.000 0.982 162 S CB 0.242 63.593 63.200 0.252 0.000 0.789 162 S HN 0.365 nan 8.310 nan 0.000 0.490 163 S N -0.293 115.548 115.700 0.235 0.000 2.568 163 S HA 0.689 5.159 4.470 0.000 0.000 0.302 163 S C -0.785 173.701 174.600 -0.188 0.000 1.082 163 S CA -0.823 57.419 58.200 0.070 0.000 1.009 163 S CB 1.658 64.866 63.200 0.014 0.000 1.069 163 S HN 0.512 nan 8.310 nan 0.000 0.500 164 C N 2.109 121.057 119.300 -0.587 0.000 2.547 164 C HA 0.773 5.233 4.460 0.000 0.000 0.313 164 C C -0.455 174.355 174.990 -0.300 0.000 1.191 164 C CA -0.158 58.492 59.018 -0.615 0.000 1.474 164 C CB 0.816 27.759 27.740 -1.328 0.000 2.081 164 C HN 0.910 nan 8.230 nan 0.000 0.476 165 T N 6.302 120.776 114.554 -0.134 0.000 2.770 165 T HA 0.394 4.744 4.350 0.000 0.000 0.283 165 T C -0.409 174.321 174.700 0.050 0.000 0.988 165 T CA -0.139 61.946 62.100 -0.026 0.000 0.957 165 T CB 1.131 69.978 68.868 -0.034 0.000 0.930 165 T HN 0.781 nan 8.240 nan 0.000 0.443 166 M N 4.534 124.223 119.600 0.148 0.000 2.129 166 M HA 0.469 4.949 4.480 0.000 0.000 0.348 166 M C -1.141 175.270 176.300 0.184 0.000 1.116 166 M CA -0.686 54.725 55.300 0.185 0.000 1.022 166 M CB 0.630 33.391 32.600 0.269 0.000 1.599 166 M HN 0.297 nan 8.290 nan 0.000 0.449 167 V N 6.025 126.018 119.914 0.132 0.000 2.432 167 V HA 0.210 4.330 4.120 0.000 0.000 0.275 167 V C -0.123 176.048 176.094 0.128 0.000 1.043 167 V CA -0.686 61.682 62.300 0.114 0.000 0.925 167 V CB 1.204 33.074 31.823 0.079 0.000 0.985 167 V HN 0.634 nan 8.190 nan 0.000 0.466 168 V N 8.733 128.709 119.914 0.103 0.000 2.356 168 V HA 0.229 4.349 4.120 0.000 0.000 0.258 168 V C -1.991 174.118 176.094 0.025 0.000 1.065 168 V CA -1.542 60.721 62.300 -0.061 0.000 0.935 168 V CB 0.837 32.556 31.823 -0.173 0.000 1.061 168 V HN 0.760 nan 8.190 nan 0.000 0.484 169 P HA -0.027 nan 4.420 nan 0.000 0.275 169 P C -0.011 177.430 177.300 0.235 0.000 1.227 169 P CA -0.478 62.726 63.100 0.174 0.000 0.781 169 P CB 0.593 32.395 31.700 0.169 0.000 0.906 170 W N 5.913 127.250 121.300 0.061 0.000 2.774 170 W HA 0.156 4.816 4.660 0.000 0.000 0.353 170 W C -1.348 175.186 176.519 0.026 0.000 1.373 170 W CA 0.089 57.452 57.345 0.030 0.000 1.432 170 W CB -0.234 29.206 29.460 -0.034 0.000 1.545 170 W HN 0.266 nan 8.180 nan 0.000 0.531 171 I N 6.491 126.858 120.570 -0.339 0.000 2.464 171 I HA 0.107 4.277 4.170 0.000 0.000 0.277 171 I C -0.009 175.714 176.117 -0.657 0.000 1.040 171 I CA -0.115 60.954 61.300 -0.386 0.000 1.153 171 I CB 1.303 39.262 38.000 -0.070 0.000 1.274 171 I HN 0.147 nan 8.210 nan 0.000 0.469 172 S N 3.569 118.705 115.700 -0.939 0.000 2.595 172 S HA 0.382 4.852 4.470 0.000 0.000 0.281 172 S C 0.606 174.911 174.600 -0.491 0.000 1.117 172 S CA -0.743 56.946 58.200 -0.852 0.000 0.873 172 S CB 1.371 63.707 63.200 -1.441 0.000 1.108 172 S HN 0.660 nan 8.310 nan 0.000 0.477 173 N N 1.454 119.931 118.700 -0.372 0.000 2.220 173 N HA -0.014 4.726 4.740 0.000 0.000 0.182 173 N C 0.798 176.204 175.510 -0.174 0.000 1.023 173 N CA 1.372 54.274 53.050 -0.248 0.000 0.856 173 N CB -1.559 36.772 38.487 -0.260 0.000 0.997 173 N HN 0.700 nan 8.380 nan 0.000 0.429 174 T N -1.821 112.617 114.554 -0.194 0.000 2.868 174 T HA 0.218 4.568 4.350 0.000 0.000 0.292 174 T C 1.457 176.185 174.700 0.047 0.000 1.028 174 T CA 0.138 62.204 62.100 -0.057 0.000 1.059 174 T CB 1.185 70.032 68.868 -0.036 0.000 0.991 174 T HN 0.394 nan 8.240 nan 0.000 0.531 175 T N -1.534 113.080 114.554 0.099 0.000 2.915 175 T HA 0.031 4.381 4.350 0.000 0.000 0.269 175 T C -0.030 174.697 174.700 0.045 0.000 1.071 175 T CA 0.560 62.739 62.100 0.131 0.000 1.132 175 T CB -0.622 68.319 68.868 0.121 0.000 0.878 175 T HN 0.689 nan 8.240 nan 0.000 0.479 176 Y N 0.370 120.649 120.300 -0.035 0.000 2.470 176 Y HA 0.587 5.137 4.550 0.000 0.000 0.341 176 Y C 0.229 176.021 175.900 -0.180 0.000 1.021 176 Y CA -1.426 56.575 58.100 -0.165 0.000 1.025 176 Y CB 1.805 40.111 38.460 -0.257 0.000 1.266 176 Y HN -0.109 nan 8.280 nan 0.000 0.448 177 R N 1.801 122.190 120.500 -0.185 0.000 2.532 177 R HA 0.414 4.754 4.340 0.000 0.000 0.272 177 R C -0.677 175.627 176.300 0.006 0.000 1.032 177 R CA -0.929 55.027 56.100 -0.239 0.000 1.089 177 R CB 1.034 30.981 30.300 -0.588 0.000 1.098 177 R HN 0.648 nan 8.270 nan 0.000 0.526 178 Q N 0.171 120.088 119.800 0.195 0.000 2.260 178 Q HA 0.109 4.449 4.340 0.000 0.000 0.242 178 Q C 0.465 176.733 176.000 0.446 0.000 0.932 178 Q CA -0.107 55.903 55.803 0.346 0.000 0.891 178 Q CB 1.225 30.130 28.738 0.278 0.000 1.222 178 Q HN 0.660 nan 8.270 nan 0.000 0.453 179 T N -1.732 113.059 114.554 0.395 0.000 3.366 179 T HA 0.320 4.670 4.350 0.000 0.000 0.249 179 T C 0.544 175.363 174.700 0.198 0.000 1.028 179 T CA -0.167 62.128 62.100 0.325 0.000 0.938 179 T CB -1.025 67.987 68.868 0.241 0.000 1.046 179 T HN 0.487 nan 8.240 nan 0.000 0.587 180 I N -3.724 116.968 120.570 0.203 0.000 3.042 180 I HA 0.614 4.784 4.170 0.000 0.000 0.310 180 I C -1.264 174.948 176.117 0.158 0.000 1.117 180 I CA -1.463 59.926 61.300 0.148 0.000 1.003 180 I CB 1.697 39.768 38.000 0.118 0.000 1.228 180 I HN -0.282 nan 8.210 nan 0.000 0.443 181 D N 2.946 123.422 120.400 0.127 0.000 2.382 181 D HA 0.208 4.848 4.640 0.000 0.000 0.259 181 D C -1.028 175.345 176.300 0.122 0.000 1.224 181 D CA 1.031 55.106 54.000 0.124 0.000 0.894 181 D CB 0.879 41.741 40.800 0.103 0.000 1.127 181 D HN 0.652 nan 8.370 nan 0.000 0.487 182 D N 0.123 120.603 120.400 0.134 0.000 2.764 182 D HA 0.106 4.746 4.640 0.000 0.000 0.227 182 D C 0.478 176.860 176.300 0.137 0.000 1.347 182 D CA -0.568 53.515 54.000 0.138 0.000 0.953 182 D CB 1.230 42.127 40.800 0.162 0.000 1.476 182 D HN -0.046 nan 8.370 nan 0.000 0.585 183 S N 2.479 118.256 115.700 0.128 0.000 2.402 183 S HA -0.155 4.315 4.470 0.000 0.000 0.233 183 S C 1.558 176.226 174.600 0.114 0.000 1.030 183 S CA 0.614 58.881 58.200 0.111 0.000 1.003 183 S CB -0.378 62.888 63.200 0.110 0.000 0.813 183 S HN 0.630 nan 8.310 nan 0.000 0.477 184 F N 3.047 123.013 119.950 0.026 0.000 2.216 184 F HA -0.109 4.418 4.527 0.000 0.000 0.300 184 F C 1.997 177.796 175.800 -0.002 0.000 1.085 184 F CA 1.534 59.541 58.000 0.010 0.000 1.326 184 F CB -0.329 38.678 39.000 0.012 0.000 1.027 184 F HN 0.256 nan 8.300 nan 0.000 0.497 185 T N -1.470 113.081 114.554 -0.005 0.000 3.293 185 T HA 0.178 4.528 4.350 0.000 0.000 0.276 185 T C 0.024 174.704 174.700 -0.034 0.000 1.003 185 T CA -0.635 61.411 62.100 -0.089 0.000 0.916 185 T CB -0.912 67.977 68.868 0.036 0.000 1.134 185 T HN 0.448 nan 8.240 nan 0.000 0.530 186 E N 0.365 120.540 120.200 -0.041 0.000 2.384 186 E HA 0.375 4.725 4.350 0.000 0.000 0.266 186 E C 0.982 177.557 176.600 -0.042 0.000 1.012 186 E CA -0.420 55.974 56.400 -0.011 0.000 0.901 186 E CB 0.723 30.406 29.700 -0.028 0.000 0.967 186 E HN 0.260 nan 8.360 nan 0.000 0.435 187 G N 2.375 111.195 108.800 0.033 0.000 2.887 187 G HA2 0.432 4.392 3.960 0.000 0.000 0.211 187 G HA3 0.432 4.392 3.960 0.000 0.000 0.211 187 G C 0.717 175.655 174.900 0.063 0.000 1.152 187 G CA 0.256 45.409 45.100 0.088 0.000 0.769 187 G HN 1.033 nan 8.290 nan 0.000 0.541 188 G N -0.958 107.719 108.800 -0.206 0.000 2.396 188 G HA2 0.053 4.013 3.960 0.000 0.000 0.254 188 G HA3 0.053 4.013 3.960 0.000 0.000 0.254 188 G C -1.274 173.279 174.900 -0.579 0.000 1.248 188 G CA -0.804 44.013 45.100 -0.472 0.000 1.033 188 G HN 0.400 nan 8.290 nan 0.000 0.502 189 Y N -0.853 119.555 120.300 0.181 0.000 2.361 189 Y HA 0.726 5.276 4.550 0.000 0.000 0.337 189 Y C 0.310 176.346 175.900 0.228 0.000 0.965 189 Y CA -0.862 57.340 58.100 0.169 0.000 1.091 189 Y CB 1.795 40.306 38.460 0.085 0.000 1.182 189 Y HN 0.542 nan 8.280 nan 0.000 0.450 190 I N 3.379 124.128 120.570 0.298 0.000 2.359 190 I HA 0.570 4.740 4.170 0.000 0.000 0.294 190 I C -0.299 175.891 176.117 0.122 0.000 0.987 190 I CA 0.038 61.440 61.300 0.170 0.000 1.225 190 I CB 1.422 39.368 38.000 -0.090 0.000 1.366 190 I HN 0.672 nan 8.210 nan 0.000 0.466 191 S N 5.059 120.822 115.700 0.106 0.000 2.540 191 S HA 0.843 5.313 4.470 0.000 0.000 0.275 191 S C -1.024 173.518 174.600 -0.096 0.000 1.123 191 S CA -0.815 57.374 58.200 -0.017 0.000 0.907 191 S CB 1.678 64.920 63.200 0.070 0.000 1.081 191 S HN 0.212 nan 8.310 nan 0.000 0.476 192 V N 2.526 122.211 119.914 -0.382 0.000 2.628 192 V HA 0.720 4.840 4.120 0.000 0.000 0.306 192 V C -1.208 174.487 176.094 -0.664 0.000 1.045 192 V CA -0.507 61.561 62.300 -0.387 0.000 0.905 192 V CB 1.190 32.712 31.823 -0.502 0.000 0.997 192 V HN 0.900 nan 8.190 nan 0.000 0.436 193 F N 1.537 121.375 119.950 -0.188 0.000 2.603 193 F HA 0.584 5.112 4.527 0.000 0.000 0.317 193 F C -0.640 175.060 175.800 -0.166 0.000 1.066 193 F CA -0.919 56.991 58.000 -0.150 0.000 0.941 193 F CB 1.687 40.660 39.000 -0.045 0.000 1.291 193 F HN 0.321 nan 8.300 nan 0.000 0.472 194 Y N 1.485 121.889 120.300 0.174 0.000 2.436 194 Y HA 0.167 4.717 4.550 0.000 0.000 0.343 194 Y C 1.235 177.273 175.900 0.230 0.000 1.008 194 Y CA -0.046 58.133 58.100 0.131 0.000 1.241 194 Y CB 1.032 39.551 38.460 0.099 0.000 1.153 194 Y HN 0.574 nan 8.280 nan 0.000 0.521 195 Q N 2.104 122.059 119.800 0.259 0.000 2.020 195 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 195 Q C 1.377 177.396 176.000 0.032 0.000 0.974 195 Q CA 2.267 58.160 55.803 0.150 0.000 0.829 195 Q CB 0.095 28.877 28.738 0.072 0.000 0.894 195 Q HN 0.852 nan 8.270 nan 0.000 0.433 196 T N -2.180 112.401 114.554 0.045 0.000 2.818 196 T HA 0.443 4.793 4.350 0.000 0.000 0.177 196 T C 0.122 174.882 174.700 0.101 0.000 0.760 196 T CA -0.079 61.991 62.100 -0.050 0.000 1.490 196 T CB 0.105 68.940 68.868 -0.056 0.000 2.555 196 T HN 0.413 nan 8.240 nan 0.000 0.410 197 R N -0.781 119.750 120.500 0.051 0.000 2.728 197 R HA 0.574 4.914 4.340 0.000 0.000 0.274 197 R C -1.590 174.713 176.300 0.005 0.000 1.030 197 R CA -1.048 55.057 56.100 0.008 0.000 0.876 197 R CB 0.617 30.871 30.300 -0.076 0.000 1.259 197 R HN 0.301 nan 8.270 nan 0.000 0.468 198 I N 2.279 122.853 120.570 0.006 0.000 2.471 198 I HA 0.217 4.387 4.170 0.000 0.000 0.286 198 I C -0.142 175.972 176.117 -0.005 0.000 1.079 198 I CA -0.495 60.820 61.300 0.025 0.000 1.398 198 I CB 1.211 39.285 38.000 0.123 0.000 1.403 198 I HN 0.370 nan 8.210 nan 0.000 0.530 199 V N 7.435 127.342 119.914 -0.013 0.000 2.409 199 V HA 0.453 4.573 4.120 0.000 0.000 0.291 199 V C 0.119 176.220 176.094 0.011 0.000 1.020 199 V CA -0.744 61.551 62.300 -0.009 0.000 0.848 199 V CB 1.965 33.775 31.823 -0.022 0.000 0.990 199 V HN 0.562 nan 8.190 nan 0.000 0.430 200 V N 3.579 123.505 119.914 0.020 0.000 2.881 200 V HA 0.823 4.943 4.120 0.000 0.000 0.316 200 V C -2.276 173.828 176.094 0.017 0.000 1.070 200 V CA -1.863 60.454 62.300 0.030 0.000 0.976 200 V CB 1.479 33.327 31.823 0.040 0.000 1.038 200 V HN 0.693 nan 8.190 nan 0.000 0.446 201 P HA 0.508 nan 4.420 nan 0.000 0.302 201 P C -0.382 176.925 177.300 0.011 0.000 1.307 201 P CA -0.849 62.259 63.100 0.012 0.000 0.754 201 P CB 0.507 32.215 31.700 0.013 0.000 1.298 202 L N -0.803 120.425 121.223 0.008 0.000 2.472 202 L HA 0.090 4.430 4.340 0.000 0.000 0.260 202 L C 0.930 177.806 176.870 0.010 0.000 1.209 202 L CA -0.043 54.802 54.840 0.008 0.000 0.817 202 L CB -0.396 41.666 42.059 0.005 0.000 1.106 202 L HN 0.487 nan 8.230 nan 0.000 0.479 203 S N -1.313 114.392 115.700 0.009 0.000 3.380 203 S HA -0.172 4.298 4.470 0.000 0.000 0.300 203 S C 0.173 174.781 174.600 0.013 0.000 1.255 203 S CA 1.229 59.435 58.200 0.010 0.000 0.963 203 S CB -1.652 61.554 63.200 0.010 0.000 1.106 203 S HN 0.845 nan 8.310 nan 0.000 0.629 204 T N 2.811 117.374 114.554 0.015 0.000 2.829 204 T HA 0.547 4.897 4.350 0.000 0.000 0.280 204 T C -2.694 172.017 174.700 0.019 0.000 0.999 204 T CA -1.449 60.663 62.100 0.020 0.000 0.983 204 T CB 1.577 70.461 68.868 0.028 0.000 0.968 204 T HN -0.114 nan 8.240 nan 0.000 0.446 205 P HA 0.179 nan 4.420 nan 0.000 0.262 205 P C 0.340 177.653 177.300 0.022 0.000 1.199 205 P CA -0.094 63.014 63.100 0.014 0.000 0.763 205 P CB 0.582 32.286 31.700 0.006 0.000 0.790 206 R N 1.383 121.894 120.500 0.018 0.000 2.323 206 R HA 0.065 4.405 4.340 0.000 0.000 0.198 206 R C 0.425 176.743 176.300 0.029 0.000 0.988 206 R CA 0.550 56.664 56.100 0.023 0.000 1.041 206 R CB 0.223 30.530 30.300 0.011 0.000 0.926 206 R HN 0.602 nan 8.270 nan 0.000 0.476 207 E N 1.173 121.387 120.200 0.023 0.000 2.248 207 E HA 0.359 4.710 4.350 0.000 0.000 0.267 207 E C -0.379 176.223 176.600 0.004 0.000 0.877 207 E CA -0.551 55.864 56.400 0.024 0.000 0.759 207 E CB 2.136 31.846 29.700 0.017 0.000 1.182 207 E HN -0.048 nan 8.360 nan 0.000 0.418 208 M N 0.034 119.633 119.600 -0.002 0.000 2.683 208 M HA 0.572 5.052 4.480 0.000 0.000 0.274 208 M C -1.702 174.560 176.300 -0.064 0.000 1.272 208 M CA -0.918 54.337 55.300 -0.076 0.000 0.833 208 M CB 2.036 34.517 32.600 -0.198 0.000 1.708 208 M HN 0.176 nan 8.290 nan 0.000 0.463 209 D N 2.146 122.483 120.400 -0.104 0.000 2.198 209 D HA 0.774 5.414 4.640 0.000 0.000 0.247 209 D C -0.566 175.719 176.300 -0.025 0.000 1.010 209 D CA -0.208 53.771 54.000 -0.034 0.000 0.880 209 D CB 2.611 43.413 40.800 0.002 0.000 1.209 209 D HN 0.730 nan 8.370 nan 0.000 0.451 210 I N -1.670 118.954 120.570 0.090 0.000 2.603 210 I HA 0.548 4.718 4.170 0.000 0.000 0.300 210 I C -0.892 175.372 176.117 0.245 0.000 1.017 210 I CA -0.947 60.488 61.300 0.225 0.000 1.098 210 I CB 1.652 39.873 38.000 0.369 0.000 1.279 210 I HN 0.023 nan 8.210 nan 0.000 0.437 211 L N 4.038 125.437 121.223 0.292 0.000 2.334 211 L HA 0.843 5.183 4.340 0.000 0.000 0.273 211 L C 0.277 177.283 176.870 0.227 0.000 1.013 211 L CA -0.695 54.265 54.840 0.201 0.000 0.816 211 L CB 1.866 43.975 42.059 0.084 0.000 1.278 211 L HN 0.886 nan 8.230 nan 0.000 0.431 212 G N 1.061 109.923 108.800 0.103 0.000 2.482 212 G HA2 0.749 4.709 3.960 0.000 0.000 0.317 212 G HA3 0.749 4.709 3.960 0.000 0.000 0.317 212 G C -1.553 173.073 174.900 -0.457 0.000 1.241 212 G CA -0.268 44.821 45.100 -0.018 0.000 0.967 212 G HN 0.259 nan 8.290 nan 0.000 0.482 213 F N 0.287 120.119 119.950 -0.197 0.000 2.563 213 F HA 0.664 5.191 4.527 0.000 0.000 0.316 213 F C -0.013 175.612 175.800 -0.292 0.000 1.076 213 F CA -1.019 56.860 58.000 -0.202 0.000 0.921 213 F CB 2.676 41.570 39.000 -0.176 0.000 1.209 213 F HN 0.395 nan 8.300 nan 0.000 0.462 214 V N 2.328 122.138 119.914 -0.174 0.000 2.735 214 V HA 0.887 5.007 4.120 0.000 0.000 0.310 214 V C -1.020 174.861 176.094 -0.355 0.000 1.061 214 V CA -0.220 61.800 62.300 -0.467 0.000 0.913 214 V CB 1.985 33.416 31.823 -0.653 0.000 1.005 214 V HN 0.922 nan 8.190 nan 0.000 0.428 215 S N 4.628 120.076 115.700 -0.419 0.000 2.596 215 S HA 0.898 5.368 4.470 0.000 0.000 0.270 215 S C -0.553 173.801 174.600 -0.410 0.000 1.155 215 S CA -0.301 57.686 58.200 -0.355 0.000 0.827 215 S CB 1.549 64.601 63.200 -0.247 0.000 1.130 215 S HN 1.743 nan 8.310 nan 0.000 0.467 216 A N 0.462 123.015 122.820 -0.446 0.000 2.327 216 A HA 0.632 4.952 4.320 0.000 0.000 0.283 216 A C 0.343 177.789 177.584 -0.229 0.000 1.127 216 A CA -0.600 51.138 52.037 -0.499 0.000 0.810 216 A CB -0.359 18.117 19.000 -0.872 0.000 1.066 216 A HN 1.001 nan 8.150 nan 0.000 0.492 217 C N 1.169 120.414 119.300 -0.092 0.000 2.595 217 C HA 0.123 4.583 4.460 0.000 0.000 0.384 217 C C 2.191 177.193 174.990 0.020 0.000 1.289 217 C CA 0.130 59.138 59.018 -0.017 0.000 2.372 217 C CB -0.067 27.694 27.740 0.035 0.000 2.593 217 C HN 1.057 nan 8.230 nan 0.000 0.639 218 N N 0.858 119.560 118.700 0.003 0.000 2.651 218 N HA -0.169 4.571 4.740 0.000 0.000 0.193 218 N C 0.432 175.950 175.510 0.013 0.000 1.149 218 N CA 1.091 54.144 53.050 0.006 0.000 0.933 218 N CB -0.260 38.222 38.487 -0.009 0.000 0.974 218 N HN 0.841 nan 8.380 nan 0.000 0.448 219 D N -0.704 119.711 120.400 0.024 0.000 2.368 219 D HA -0.025 4.615 4.640 0.000 0.000 0.218 219 D C -0.457 175.801 176.300 -0.071 0.000 1.112 219 D CA -0.621 53.359 54.000 -0.034 0.000 0.834 219 D CB -0.558 40.214 40.800 -0.047 0.000 0.953 219 D HN 0.203 nan 8.370 nan 0.000 0.505 220 F N 2.433 122.301 119.950 -0.137 0.000 2.404 220 F HA 0.428 4.955 4.527 0.000 0.000 0.345 220 F C 0.128 175.849 175.800 -0.132 0.000 1.110 220 F CA -0.456 57.459 58.000 -0.142 0.000 1.130 220 F CB 1.256 40.207 39.000 -0.082 0.000 1.129 220 F HN -0.040 nan 8.300 nan 0.000 0.500 221 S N 5.028 120.513 115.700 -0.358 0.000 2.588 221 S HA 0.862 5.332 4.470 0.000 0.000 0.275 221 S C -1.102 173.425 174.600 -0.121 0.000 1.130 221 S CA -0.607 57.510 58.200 -0.139 0.000 0.855 221 S CB 1.442 64.578 63.200 -0.107 0.000 1.116 221 S HN 0.922 nan 8.310 nan 0.000 0.472 222 V N -0.722 119.173 119.914 -0.031 0.000 2.914 222 V HA 0.987 5.107 4.120 0.000 0.000 0.314 222 V C -0.586 175.427 176.094 -0.134 0.000 1.084 222 V CA -1.095 61.185 62.300 -0.032 0.000 0.963 222 V CB 1.373 33.027 31.823 -0.282 0.000 1.025 222 V HN 1.418 nan 8.190 nan 0.000 0.432 223 R N 2.604 123.093 120.500 -0.019 0.000 2.766 223 R HA 0.773 5.113 4.340 0.000 0.000 0.270 223 R C -0.758 175.631 176.300 0.148 0.000 1.035 223 R CA -1.055 55.055 56.100 0.016 0.000 0.911 223 R CB 1.424 31.613 30.300 -0.184 0.000 1.243 223 R HN 1.064 nan 8.270 nan 0.000 0.460 224 L N 1.405 122.681 121.223 0.090 0.000 3.521 224 L HA -0.172 4.168 4.340 0.000 0.000 0.653 224 L C -0.822 176.049 176.870 0.001 0.000 1.077 224 L CA -0.168 54.665 54.840 -0.012 0.000 1.144 224 L CB -0.272 41.655 42.059 -0.221 0.000 1.447 224 L HN 0.665 nan 8.230 nan 0.000 0.811 225 L N 5.552 126.743 121.223 -0.052 0.000 2.540 225 L HA 0.265 4.605 4.340 0.000 0.000 0.276 225 L C 0.699 177.425 176.870 -0.240 0.000 1.212 225 L CA 1.066 55.681 54.840 -0.374 0.000 0.893 225 L CB 0.461 42.340 42.059 -0.301 0.000 1.138 225 L HN 0.600 nan 8.230 nan 0.000 0.491 226 R N 2.326 122.673 120.500 -0.255 0.000 2.781 226 R HA 0.541 4.881 4.340 0.000 0.000 0.269 226 R C -1.289 174.956 176.300 -0.092 0.000 1.025 226 R CA -1.026 54.989 56.100 -0.141 0.000 0.914 226 R CB 0.830 31.057 30.300 -0.122 0.000 1.236 226 R HN 0.446 nan 8.270 nan 0.000 0.465 227 D N 1.044 121.399 120.400 -0.075 0.000 2.345 227 D HA 0.084 4.724 4.640 0.000 0.000 0.247 227 D C -0.495 175.691 176.300 -0.190 0.000 1.108 227 D CA 0.345 54.303 54.000 -0.070 0.000 0.894 227 D CB 1.899 42.675 40.800 -0.040 0.000 1.203 227 D HN 0.395 nan 8.370 nan 0.000 0.430 228 T N -0.156 114.184 114.554 -0.356 0.000 2.910 228 T HA 0.118 4.468 4.350 0.000 0.000 0.293 228 T C 1.471 176.050 174.700 -0.201 0.000 1.015 228 T CA -0.409 61.410 62.100 -0.469 0.000 1.094 228 T CB 0.625 68.957 68.868 -0.893 0.000 0.968 228 T HN 0.420 nan 8.240 nan 0.000 0.521 229 T N 0.925 115.415 114.554 -0.106 0.000 3.148 229 T HA 0.066 4.416 4.350 0.000 0.000 0.253 229 T C 1.180 175.970 174.700 0.151 0.000 1.134 229 T CA 0.627 62.750 62.100 0.039 0.000 1.051 229 T CB -0.439 68.479 68.868 0.082 0.000 0.959 229 T HN 0.830 nan 8.240 nan 0.000 0.525 230 H N -0.292 118.710 119.070 -0.112 0.000 2.533 230 H HA 0.504 5.060 4.556 0.000 0.000 0.271 230 H C -0.363 174.964 175.328 -0.002 0.000 1.000 230 H CA -0.416 55.609 56.048 -0.039 0.000 1.149 230 H CB 0.247 29.963 29.762 -0.077 0.000 1.375 230 H HN 0.301 nan 8.280 nan 0.000 0.582 231 I N 1.038 121.661 120.570 0.088 0.000 2.841 231 I HA 0.161 4.331 4.170 0.000 0.000 0.298 231 I C -1.371 174.770 176.117 0.039 0.000 1.304 231 I CA -0.555 60.783 61.300 0.064 0.000 1.019 231 I CB 2.112 40.157 38.000 0.074 0.000 1.282 231 I HN 0.236 nan 8.210 nan 0.000 0.432 232 E N 4.329 124.549 120.200 0.032 0.000 2.449 232 E HA 0.485 4.835 4.350 0.000 0.000 0.278 232 E C -1.659 174.953 176.600 0.020 0.000 1.059 232 E CA -0.958 55.456 56.400 0.022 0.000 0.854 232 E CB 1.381 31.091 29.700 0.017 0.000 1.465 232 E HN 0.458 nan 8.360 nan 0.000 0.462 233 Q N 0.966 120.775 119.800 0.015 0.000 3.412 233 Q HA 0.186 4.526 4.340 0.000 0.000 0.219 233 Q C -1.316 174.690 176.000 0.010 0.000 0.913 233 Q CA -0.712 55.099 55.803 0.013 0.000 0.722 233 Q CB 0.808 29.555 28.738 0.015 0.000 1.385 233 Q HN 0.268 nan 8.270 nan 0.000 0.461 234 K N 2.156 122.561 120.400 0.008 0.000 2.336 234 K HA 0.465 4.785 4.320 0.000 0.000 0.290 234 K C 0.167 176.771 176.600 0.006 0.000 1.067 234 K CA 0.876 57.167 56.287 0.006 0.000 0.962 234 K CB 0.477 32.980 32.500 0.005 0.000 1.008 234 K HN 0.787 nan 8.250 nan 0.000 0.467 235 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