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 1ar6_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 1.618 122.837 121.223 -0.007 0.000 2.584 2 L HA 0.430 4.770 4.340 0.000 0.000 0.272 2 L C -1.689 175.176 176.870 -0.008 0.000 1.195 2 L CA -0.882 53.953 54.840 -0.007 0.000 0.920 2 L CB -0.133 41.921 42.059 -0.008 0.000 1.173 2 L HN 0.282 nan 8.230 nan 0.000 0.489 3 P HA 0.149 nan 4.420 nan 0.000 0.262 3 P C -1.189 176.107 177.300 -0.007 0.000 1.199 3 P CA 0.040 63.136 63.100 -0.006 0.000 0.763 3 P CB 0.476 32.173 31.700 -0.005 0.000 0.790 4 V N 0.828 120.737 119.914 -0.009 0.000 3.040 4 V HA 0.708 4.828 4.120 0.000 0.000 0.312 4 V C -0.705 175.384 176.094 -0.009 0.000 1.115 4 V CA -1.039 61.255 62.300 -0.010 0.000 0.998 4 V CB 2.615 34.429 31.823 -0.014 0.000 1.042 4 V HN 0.436 nan 8.190 nan 0.000 0.433 5 M N 3.423 123.018 119.600 -0.009 0.000 2.106 5 M HA 0.516 4.996 4.480 0.000 0.000 0.288 5 M C -1.016 175.279 176.300 -0.008 0.000 0.941 5 M CA -0.472 54.824 55.300 -0.007 0.000 0.934 5 M CB 1.411 34.009 32.600 -0.004 0.000 1.551 5 M HN 0.901 nan 8.290 nan 0.000 0.437 6 N N 3.271 121.965 118.700 -0.009 0.000 2.411 6 N HA 0.060 4.800 4.740 0.000 0.000 0.265 6 N C -0.146 175.361 175.510 -0.005 0.000 1.266 6 N CA 0.468 53.512 53.050 -0.010 0.000 0.889 6 N CB 0.833 39.314 38.487 -0.010 0.000 1.069 6 N HN 0.645 nan 8.380 nan 0.000 0.476 7 T N -0.434 114.118 114.554 -0.003 0.000 2.927 7 T HA 0.500 4.850 4.350 0.000 0.000 0.281 7 T C -2.490 172.215 174.700 0.008 0.000 0.998 7 T CA -1.853 60.249 62.100 0.004 0.000 1.019 7 T CB 1.165 70.037 68.868 0.007 0.000 1.061 7 T HN 0.162 nan 8.240 nan 0.000 0.518 8 P HA 0.279 nan 4.420 nan 0.000 0.265 8 P C 1.122 178.437 177.300 0.024 0.000 1.187 8 P CA 1.038 64.148 63.100 0.016 0.000 0.766 8 P CB 0.026 31.735 31.700 0.014 0.000 0.820 9 G N 1.200 110.017 108.800 0.029 0.000 2.254 9 G HA2 -0.234 3.726 3.960 0.000 0.000 0.225 9 G HA3 -0.234 3.726 3.960 0.000 0.000 0.225 9 G C 0.341 175.267 174.900 0.043 0.000 1.003 9 G CA 0.009 45.136 45.100 0.044 0.000 0.622 9 G HN 0.631 nan 8.290 nan 0.000 0.507 10 S N 1.650 117.364 115.700 0.023 0.000 2.575 10 S HA 0.348 4.818 4.470 0.000 0.000 0.295 10 S C 1.263 175.873 174.600 0.018 0.000 1.267 10 S CA 0.775 58.980 58.200 0.009 0.000 1.074 10 S CB 0.376 63.574 63.200 -0.003 0.000 0.829 10 S HN 0.650 nan 8.310 nan 0.000 0.497 11 N N -0.108 118.602 118.700 0.016 0.000 2.965 11 N HA -0.176 4.564 4.740 0.000 0.000 0.232 11 N C 0.254 175.804 175.510 0.066 0.000 0.913 11 N CA 1.369 54.436 53.050 0.029 0.000 0.981 11 N CB -0.917 37.582 38.487 0.019 0.000 1.077 11 N HN 0.941 nan 8.380 nan 0.000 0.589 12 Q N 0.130 119.980 119.800 0.084 0.000 2.443 12 Q HA 0.192 4.532 4.340 0.000 0.000 0.232 12 Q C -0.611 175.515 176.000 0.211 0.000 1.026 12 Q CA -0.048 55.825 55.803 0.117 0.000 0.924 12 Q CB 0.591 29.381 28.738 0.087 0.000 1.256 12 Q HN 0.279 nan 8.270 nan 0.000 0.519 13 Y N 2.680 123.009 120.300 0.048 0.000 2.447 13 Y HA 0.365 4.915 4.550 0.000 0.000 0.325 13 Y C -1.827 174.097 175.900 0.041 0.000 0.976 13 Y CA -2.007 56.127 58.100 0.056 0.000 1.280 13 Y CB 0.852 39.336 38.460 0.039 0.000 1.104 13 Y HN 0.688 nan 8.280 nan 0.000 0.486 14 L N 6.998 128.209 121.223 -0.020 0.000 2.260 14 L HA 0.329 4.669 4.340 0.000 0.000 0.289 14 L C 1.256 177.947 176.870 -0.299 0.000 1.057 14 L CA 0.466 55.192 54.840 -0.190 0.000 0.811 14 L CB 0.840 42.870 42.059 -0.049 0.000 1.184 14 L HN 0.788 nan 8.230 nan 0.000 0.429 15 T N 1.228 115.476 114.554 -0.509 0.000 2.897 15 T HA -0.114 4.236 4.350 0.000 0.000 0.271 15 T C 1.302 175.952 174.700 -0.083 0.000 1.084 15 T CA 1.032 62.950 62.100 -0.303 0.000 1.123 15 T CB -0.305 68.398 68.868 -0.274 0.000 0.865 15 T HN 0.663 nan 8.240 nan 0.000 0.496 16 A N 2.125 124.881 122.820 -0.106 0.000 2.251 16 A HA 0.214 4.534 4.320 0.000 0.000 0.209 16 A C 0.948 178.466 177.584 -0.109 0.000 1.187 16 A CA 0.137 52.123 52.037 -0.086 0.000 0.823 16 A CB -0.512 18.436 19.000 -0.087 0.000 0.846 16 A HN 0.770 nan 8.150 nan 0.000 0.486 17 D N -0.376 119.951 120.400 -0.121 0.000 2.354 17 D HA 0.052 4.692 4.640 0.000 0.000 0.238 17 D C -0.304 175.791 176.300 -0.343 0.000 1.250 17 D CA -0.163 53.663 54.000 -0.291 0.000 0.911 17 D CB 0.305 40.920 40.800 -0.307 0.000 1.163 17 D HN 0.025 nan 8.370 nan 0.000 0.456 18 N N -0.040 118.283 118.700 -0.628 0.000 2.726 18 N HA 0.204 4.944 4.740 0.000 0.000 0.253 18 N C -2.039 173.238 175.510 -0.389 0.000 1.530 18 N CA -0.508 52.316 53.050 -0.376 0.000 0.772 18 N CB -0.320 38.024 38.487 -0.238 0.000 1.220 18 N HN 0.182 nan 8.380 nan 0.000 0.508 19 F N 0.002 119.965 119.950 0.022 0.000 2.541 19 F HA 0.526 5.053 4.527 0.000 0.000 0.331 19 F C 1.113 176.916 175.800 0.004 0.000 1.057 19 F CA -0.686 57.322 58.000 0.013 0.000 0.975 19 F CB 1.047 40.056 39.000 0.016 0.000 1.246 19 F HN 0.085 nan 8.300 nan 0.000 0.484 20 Q N 0.451 120.397 119.800 0.244 0.000 2.368 20 Q HA 0.590 4.930 4.340 0.000 0.000 0.237 20 Q C -0.634 175.417 176.000 0.086 0.000 0.987 20 Q CA -0.408 55.464 55.803 0.115 0.000 0.896 20 Q CB 1.493 30.276 28.738 0.075 0.000 1.241 20 Q HN 0.733 nan 8.270 nan 0.000 0.485 21 S N -0.246 115.481 115.700 0.044 0.000 2.547 21 S HA 0.589 5.059 4.470 0.000 0.000 0.270 21 S C -2.795 171.807 174.600 0.003 0.000 1.150 21 S CA -1.377 56.834 58.200 0.019 0.000 0.850 21 S CB 0.662 63.870 63.200 0.015 0.000 1.118 21 S HN 0.430 nan 8.310 nan 0.000 0.461 22 P HA 0.313 nan 4.420 nan 0.000 0.268 22 P C -0.512 176.780 177.300 -0.012 0.000 1.205 22 P CA -0.366 62.728 63.100 -0.009 0.000 0.771 22 P CB 0.076 31.768 31.700 -0.013 0.000 0.858 23 C N 2.459 121.754 119.300 -0.009 0.000 2.482 23 C HA 0.468 4.928 4.460 0.000 0.000 0.378 23 C C 1.814 176.794 174.990 -0.017 0.000 1.284 23 C CA 0.149 59.158 59.018 -0.016 0.000 1.826 23 C CB -1.005 26.731 27.740 -0.007 0.000 2.473 23 C HN 0.762 nan 8.230 nan 0.000 0.562 24 A N 5.294 128.096 122.820 -0.030 0.000 2.066 24 A HA 0.146 4.466 4.320 0.000 0.000 0.218 24 A C 0.872 178.445 177.584 -0.018 0.000 1.157 24 A CA 1.023 53.044 52.037 -0.027 0.000 0.670 24 A CB -0.166 18.811 19.000 -0.039 0.000 0.804 24 A HN 0.844 nan 8.150 nan 0.000 0.453 25 L N 1.454 122.662 121.223 -0.025 0.000 2.502 25 L HA 0.288 4.628 4.340 0.000 0.000 0.247 25 L C -2.605 174.306 176.870 0.067 0.000 1.180 25 L CA -1.901 52.948 54.840 0.016 0.000 0.956 25 L CB 1.115 43.143 42.059 -0.051 0.000 1.282 25 L HN 0.033 nan 8.230 nan 0.000 0.470 26 P HA 0.015 nan 4.420 nan 0.000 0.267 26 P C 0.317 177.673 177.300 0.095 0.000 1.200 26 P CA 0.201 63.339 63.100 0.063 0.000 0.772 26 P CB 0.518 32.241 31.700 0.040 0.000 0.855 27 E N -1.097 119.155 120.200 0.086 0.000 2.971 27 E HA -0.273 4.077 4.350 0.000 0.000 0.271 27 E C -0.024 176.639 176.600 0.104 0.000 1.053 27 E CA 0.637 57.083 56.400 0.077 0.000 0.817 27 E CB -2.057 27.668 29.700 0.042 0.000 1.410 27 E HN 0.526 nan 8.360 nan 0.000 0.445 28 F N 1.959 121.908 119.950 -0.002 0.000 2.608 28 F HA 0.044 4.571 4.527 0.000 0.000 0.380 28 F C 0.895 176.694 175.800 -0.002 0.000 1.083 28 F CA -0.016 57.983 58.000 -0.002 0.000 1.266 28 F CB 0.485 39.484 39.000 -0.002 0.000 1.076 28 F HN -0.239 nan 8.300 nan 0.000 0.574 29 D N 6.056 126.120 120.400 -0.560 0.000 2.455 29 D HA 0.119 4.759 4.640 0.000 0.000 0.234 29 D C -0.512 175.565 176.300 -0.371 0.000 1.224 29 D CA -0.006 53.764 54.000 -0.383 0.000 0.999 29 D CB 0.156 40.754 40.800 -0.337 0.000 1.072 29 D HN 0.282 nan 8.370 nan 0.000 0.514 30 V N 3.523 123.448 119.914 0.017 0.000 2.599 30 V HA -0.001 4.119 4.120 0.000 0.000 0.300 30 V C 1.122 177.256 176.094 0.067 0.000 1.034 30 V CA 0.059 62.470 62.300 0.185 0.000 1.115 30 V CB 1.044 32.992 31.823 0.208 0.000 0.934 30 V HN 0.484 nan 8.190 nan 0.000 0.485 31 T N 7.904 122.512 114.554 0.091 0.000 2.834 31 T HA 0.216 4.566 4.350 0.000 0.000 0.298 31 T C -1.819 172.907 174.700 0.043 0.000 0.966 31 T CA -0.512 61.615 62.100 0.045 0.000 1.141 31 T CB 0.588 69.486 68.868 0.050 0.000 0.905 31 T HN 0.619 nan 8.240 nan 0.000 0.535 32 P HA 0.251 nan 4.420 nan 0.000 0.270 32 P C -2.339 174.972 177.300 0.019 0.000 1.223 32 P CA -1.221 61.891 63.100 0.019 0.000 0.785 32 P CB -0.522 31.184 31.700 0.010 0.000 0.923 33 P HA 0.307 nan 4.420 nan 0.000 0.274 33 P C -0.234 177.070 177.300 0.007 0.000 1.246 33 P CA -0.163 62.944 63.100 0.012 0.000 0.795 33 P CB 0.392 32.097 31.700 0.009 0.000 1.006 34 I N -3.217 117.357 120.570 0.005 0.000 3.108 34 I HA 0.515 4.685 4.170 0.000 0.000 0.312 34 I C -0.467 175.651 176.117 0.001 0.000 1.095 34 I CA -1.100 60.202 61.300 0.003 0.000 1.000 34 I CB 1.990 39.991 38.000 0.002 0.000 1.229 34 I HN -0.024 nan 8.210 nan 0.000 0.454 35 D N 3.474 123.874 120.400 -0.001 0.000 2.558 35 D HA 0.352 4.992 4.640 0.000 0.000 0.221 35 D C -0.079 176.219 176.300 -0.004 0.000 1.143 35 D CA -0.198 53.800 54.000 -0.003 0.000 1.010 35 D CB -0.211 40.587 40.800 -0.003 0.000 1.068 35 D HN 0.418 nan 8.370 nan 0.000 0.511 36 I N 3.818 124.386 120.570 -0.003 0.000 2.533 36 I HA 0.123 4.293 4.170 0.000 0.000 0.284 36 I C -1.456 174.657 176.117 -0.007 0.000 1.109 36 I CA -1.608 59.690 61.300 -0.004 0.000 1.412 36 I CB 0.403 38.401 38.000 -0.004 0.000 1.396 36 I HN 0.165 nan 8.210 nan 0.000 0.543 37 P HA 0.119 nan 4.420 nan 0.000 0.269 37 P C 0.581 177.874 177.300 -0.011 0.000 1.215 37 P CA 0.122 63.216 63.100 -0.010 0.000 0.780 37 P CB 0.626 32.320 31.700 -0.010 0.000 0.898 38 G N 0.171 108.963 108.800 -0.014 0.000 2.149 38 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 38 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 38 G C 0.032 174.923 174.900 -0.015 0.000 1.018 38 G CA -0.094 44.997 45.100 -0.016 0.000 0.728 38 G HN 0.728 nan 8.290 nan 0.000 0.508 39 E N -0.108 120.083 120.200 -0.014 0.000 2.384 39 E HA 0.413 4.763 4.350 0.000 0.000 0.266 39 E C 0.272 176.862 176.600 -0.016 0.000 1.012 39 E CA -0.374 56.018 56.400 -0.014 0.000 0.901 39 E CB 0.745 30.438 29.700 -0.011 0.000 0.967 39 E HN 0.152 nan 8.360 nan 0.000 0.435 40 V N 5.707 125.611 119.914 -0.017 0.000 2.483 40 V HA 0.180 4.300 4.120 0.000 0.000 0.295 40 V C 0.726 176.810 176.094 -0.016 0.000 1.035 40 V CA -0.582 61.707 62.300 -0.018 0.000 0.896 40 V CB 1.623 33.434 31.823 -0.021 0.000 0.986 40 V HN 0.720 nan 8.190 nan 0.000 0.447 41 K N 2.149 122.540 120.400 -0.016 0.000 2.370 41 K HA 0.266 4.586 4.320 0.000 0.000 0.194 41 K C 0.315 176.908 176.600 -0.011 0.000 1.070 41 K CA 0.194 56.474 56.287 -0.013 0.000 0.998 41 K CB 0.459 32.952 32.500 -0.012 0.000 0.911 41 K HN 0.594 nan 8.250 nan 0.000 0.533 42 N N 0.592 119.284 118.700 -0.014 0.000 2.369 42 N HA 0.126 4.866 4.740 0.000 0.000 0.287 42 N C 0.607 176.109 175.510 -0.013 0.000 1.067 42 N CA -0.112 52.931 53.050 -0.012 0.000 0.888 42 N CB 1.348 39.826 38.487 -0.015 0.000 1.616 42 N HN -0.302 nan 8.380 nan 0.000 0.482 43 M N 1.846 121.443 119.600 -0.004 0.000 2.267 43 M HA -0.076 4.404 4.480 0.000 0.000 0.263 43 M C 1.649 177.940 176.300 -0.015 0.000 1.063 43 M CA 1.209 56.509 55.300 0.001 0.000 1.090 43 M CB -0.604 32.022 32.600 0.044 0.000 1.392 43 M HN 0.587 nan 8.290 nan 0.000 0.422 44 M N -0.189 119.398 119.600 -0.021 0.000 2.446 44 M HA -0.128 4.352 4.480 0.000 0.000 0.263 44 M C 1.753 178.028 176.300 -0.043 0.000 1.066 44 M CA 1.140 56.428 55.300 -0.019 0.000 1.087 44 M CB -1.156 31.451 32.600 0.012 0.000 1.406 44 M HN 0.362 nan 8.290 nan 0.000 0.459 45 E N 0.361 120.538 120.200 -0.038 0.000 2.077 45 E HA -0.161 4.189 4.350 0.000 0.000 0.193 45 E C 2.080 178.643 176.600 -0.062 0.000 0.989 45 E CA 1.019 57.391 56.400 -0.047 0.000 0.800 45 E CB -0.187 29.491 29.700 -0.037 0.000 0.746 45 E HN 0.487 nan 8.360 nan 0.000 0.452 46 L N 0.364 121.554 121.223 -0.055 0.000 2.141 46 L HA -0.068 4.272 4.340 0.000 0.000 0.209 46 L C 2.584 179.398 176.870 -0.093 0.000 1.094 46 L CA 0.785 55.588 54.840 -0.061 0.000 0.763 46 L CB -0.598 41.436 42.059 -0.042 0.000 0.908 46 L HN 0.115 nan 8.230 nan 0.000 0.437 47 A N 0.155 122.908 122.820 -0.113 0.000 2.019 47 A HA -0.172 4.148 4.320 0.000 0.000 0.219 47 A C 2.074 179.509 177.584 -0.248 0.000 1.164 47 A CA 1.285 53.203 52.037 -0.199 0.000 0.644 47 A CB -0.346 18.510 19.000 -0.241 0.000 0.805 47 A HN 0.471 nan 8.150 nan 0.000 0.449 48 E N -0.615 119.476 120.200 -0.182 0.000 2.481 48 E HA 0.101 4.451 4.350 0.000 0.000 0.195 48 E C -0.331 176.178 176.600 -0.152 0.000 1.047 48 E CA -0.183 56.113 56.400 -0.175 0.000 0.867 48 E CB -0.007 29.619 29.700 -0.122 0.000 0.858 48 E HN 0.644 nan 8.360 nan 0.000 0.513 49 I N 2.321 122.811 120.570 -0.133 0.000 2.441 49 I HA 0.009 4.179 4.170 0.000 0.000 0.287 49 I C 0.199 176.244 176.117 -0.120 0.000 1.049 49 I CA -0.520 60.711 61.300 -0.115 0.000 1.381 49 I CB 0.574 38.522 38.000 -0.087 0.000 1.409 49 I HN -0.204 nan 8.210 nan 0.000 0.523 50 D N 5.168 125.495 120.400 -0.120 0.000 2.472 50 D HA 0.075 4.715 4.640 0.000 0.000 0.248 50 D C 0.201 176.535 176.300 0.057 0.000 1.174 50 D CA 0.508 54.466 54.000 -0.069 0.000 0.883 50 D CB 0.663 41.367 40.800 -0.159 0.000 1.149 50 D HN 0.603 nan 8.370 nan 0.000 0.488 51 T N -0.211 114.390 114.554 0.078 0.000 2.908 51 T HA 0.516 4.866 4.350 0.000 0.000 0.290 51 T C 0.219 174.924 174.700 0.008 0.000 1.034 51 T CA -1.069 61.086 62.100 0.092 0.000 1.010 51 T CB 1.586 70.440 68.868 -0.023 0.000 1.068 51 T HN 0.256 nan 8.240 nan 0.000 0.481 52 M N 2.609 122.083 119.600 -0.210 0.000 2.200 52 M HA 0.417 4.897 4.480 0.000 0.000 0.355 52 M C -0.883 175.221 176.300 -0.327 0.000 1.283 52 M CA -0.565 54.337 55.300 -0.663 0.000 1.124 52 M CB 0.121 32.220 32.600 -0.835 0.000 1.625 52 M HN 0.607 nan 8.290 nan 0.000 0.463 53 I N 8.001 128.355 120.570 -0.359 0.000 2.371 53 I HA 0.227 4.397 4.170 0.000 0.000 0.290 53 I C -1.815 174.224 176.117 -0.131 0.000 1.028 53 I CA -1.896 59.186 61.300 -0.363 0.000 1.345 53 I CB 0.787 38.212 38.000 -0.958 0.000 1.407 53 I HN 0.513 nan 8.210 nan 0.000 0.501 54 P HA 0.086 nan 4.420 nan 0.000 0.230 54 P C 0.446 177.673 177.300 -0.121 0.000 1.791 54 P CA 0.046 62.988 63.100 -0.264 0.000 1.020 54 P CB -0.267 31.230 31.700 -0.339 0.000 1.977 55 F N 0.114 120.066 119.950 0.004 0.000 2.126 55 F HA -0.132 4.395 4.527 0.000 0.000 0.299 55 F C 1.513 177.309 175.800 -0.007 0.000 1.096 55 F CA 1.523 59.539 58.000 0.027 0.000 1.255 55 F CB -0.357 38.686 39.000 0.072 0.000 0.997 55 F HN 0.121 nan 8.300 nan 0.000 0.479 56 D N 0.694 121.192 120.400 0.164 0.000 2.564 56 D HA 0.155 4.795 4.640 0.000 0.000 0.226 56 D C 0.109 176.411 176.300 0.003 0.000 1.149 56 D CA 0.060 54.103 54.000 0.072 0.000 0.994 56 D CB -0.109 40.724 40.800 0.056 0.000 1.029 56 D HN 0.155 nan 8.370 nan 0.000 0.517 57 L N 2.226 123.452 121.223 0.005 0.000 2.862 57 L HA 0.066 4.406 4.340 0.000 0.000 0.240 57 L C 1.139 178.000 176.870 -0.014 0.000 1.283 57 L CA -0.322 54.503 54.840 -0.024 0.000 1.117 57 L CB -0.663 41.386 42.059 -0.018 0.000 1.444 57 L HN 0.204 nan 8.230 nan 0.000 0.456 58 S N -0.553 115.142 115.700 -0.009 0.000 2.569 58 S HA 0.155 4.625 4.470 0.000 0.000 0.274 58 S C 1.607 176.198 174.600 -0.016 0.000 1.353 58 S CA -0.008 58.188 58.200 -0.008 0.000 1.023 58 S CB 1.573 64.770 63.200 -0.005 0.000 0.876 58 S HN 0.337 nan 8.310 nan 0.000 0.540 59 A N 2.080 124.893 122.820 -0.012 0.000 1.958 59 A HA -0.129 4.191 4.320 0.000 0.000 0.221 59 A C 2.426 179.999 177.584 -0.018 0.000 1.178 59 A CA 2.417 54.445 52.037 -0.015 0.000 0.642 59 A CB -1.925 17.069 19.000 -0.010 0.000 0.816 59 A HN 1.244 nan 8.150 nan 0.000 0.453 60 T N -3.439 111.105 114.554 -0.016 0.000 3.035 60 T HA 0.104 4.454 4.350 0.000 0.000 0.259 60 T C 1.754 176.441 174.700 -0.021 0.000 1.078 60 T CA 1.177 63.267 62.100 -0.016 0.000 1.132 60 T CB -0.046 68.815 68.868 -0.011 0.000 0.900 60 T HN 0.490 nan 8.240 nan 0.000 0.480 61 K N 1.464 121.849 120.400 -0.025 0.000 2.262 61 K HA 0.121 4.441 4.320 0.000 0.000 0.200 61 K C 0.819 177.381 176.600 -0.063 0.000 1.049 61 K CA 0.196 56.462 56.287 -0.035 0.000 0.979 61 K CB 0.083 32.566 32.500 -0.027 0.000 0.773 61 K HN 0.575 nan 8.250 nan 0.000 0.474 62 K N 1.712 122.074 120.400 -0.065 0.000 2.469 62 K HA -0.006 4.314 4.320 0.000 0.000 0.274 62 K C -0.172 176.372 176.600 -0.093 0.000 0.983 62 K CA 0.029 56.261 56.287 -0.092 0.000 0.974 62 K CB 0.169 32.625 32.500 -0.073 0.000 0.913 62 K HN 0.010 nan 8.250 nan 0.000 0.493 63 N N -0.071 118.555 118.700 -0.124 0.000 2.725 63 N HA -0.185 4.555 4.740 0.000 0.000 0.249 63 N C -0.847 174.622 175.510 -0.069 0.000 1.103 63 N CA 1.742 54.733 53.050 -0.099 0.000 0.707 63 N CB -1.574 36.867 38.487 -0.078 0.000 1.043 63 N HN 0.998 nan 8.380 nan 0.000 0.553 64 T N -4.862 109.643 114.554 -0.081 0.000 2.841 64 T HA 0.508 4.858 4.350 0.000 0.000 0.296 64 T C 1.373 176.054 174.700 -0.033 0.000 1.166 64 T CA -0.899 61.178 62.100 -0.039 0.000 1.007 64 T CB 1.474 70.326 68.868 -0.027 0.000 1.253 64 T HN -0.159 nan 8.240 nan 0.000 0.511 65 M N 0.595 120.218 119.600 0.037 0.000 2.202 65 M HA -0.085 4.395 4.480 0.000 0.000 0.262 65 M C 1.942 178.303 176.300 0.102 0.000 1.063 65 M CA 1.508 56.882 55.300 0.123 0.000 1.097 65 M CB -0.947 31.718 32.600 0.108 0.000 1.382 65 M HN 0.740 nan 8.290 nan 0.000 0.413 66 E N 0.543 120.760 120.200 0.029 0.000 2.160 66 E HA -0.202 4.148 4.350 0.000 0.000 0.195 66 E C 1.890 178.480 176.600 -0.016 0.000 0.991 66 E CA 1.431 57.843 56.400 0.019 0.000 0.810 66 E CB -0.472 29.230 29.700 0.002 0.000 0.742 66 E HN 0.713 nan 8.360 nan 0.000 0.466 67 M N -1.396 118.127 119.600 -0.127 0.000 2.346 67 M HA -0.153 4.327 4.480 0.000 0.000 0.263 67 M C 1.300 177.475 176.300 -0.210 0.000 1.064 67 M CA 1.528 56.700 55.300 -0.214 0.000 1.083 67 M CB -0.530 31.846 32.600 -0.372 0.000 1.399 67 M HN -0.060 nan 8.290 nan 0.000 0.435 68 Y N 1.211 121.531 120.300 0.032 0.000 2.544 68 Y HA 0.248 4.798 4.550 0.000 0.000 0.286 68 Y C 0.555 176.508 175.900 0.089 0.000 1.141 68 Y CA 0.196 58.318 58.100 0.036 0.000 1.299 68 Y CB -0.039 38.408 38.460 -0.022 0.000 1.030 68 Y HN 0.230 nan 8.280 nan 0.000 0.543 69 R N 0.582 121.199 120.500 0.194 0.000 2.202 69 R HA 0.404 4.744 4.340 0.000 0.000 0.334 69 R C -1.043 175.325 176.300 0.113 0.000 1.036 69 R CA -0.428 55.759 56.100 0.144 0.000 0.878 69 R CB 1.168 31.526 30.300 0.096 0.000 1.067 69 R HN -0.173 nan 8.270 nan 0.000 0.457 70 V N 4.482 124.459 119.914 0.105 0.000 2.368 70 V HA 0.210 4.330 4.120 0.000 0.000 0.266 70 V C 0.536 176.637 176.094 0.012 0.000 1.045 70 V CA -0.582 61.732 62.300 0.023 0.000 0.899 70 V CB 0.908 32.684 31.823 -0.079 0.000 1.006 70 V HN 0.599 nan 8.190 nan 0.000 0.470 71 R N 4.926 125.432 120.500 0.009 0.000 2.316 71 R HA 0.494 4.834 4.340 0.000 0.000 0.314 71 R C -0.707 175.613 176.300 0.033 0.000 1.069 71 R CA -0.023 56.089 56.100 0.019 0.000 0.959 71 R CB 0.297 30.609 30.300 0.021 0.000 0.987 71 R HN 0.678 nan 8.270 nan 0.000 0.446 72 L N 2.621 123.881 121.223 0.062 0.000 2.334 72 L HA 0.605 4.945 4.340 0.000 0.000 0.270 72 L C 0.038 176.998 176.870 0.150 0.000 1.018 72 L CA -0.789 54.138 54.840 0.145 0.000 0.811 72 L CB 1.920 44.079 42.059 0.166 0.000 1.271 72 L HN 0.783 nan 8.230 nan 0.000 0.443 73 S N -1.774 114.042 115.700 0.193 0.000 2.638 73 S HA 0.255 4.725 4.470 0.000 0.000 0.274 73 S C -0.353 174.279 174.600 0.053 0.000 1.157 73 S CA -0.689 57.568 58.200 0.095 0.000 0.826 73 S CB 1.782 65.004 63.200 0.036 0.000 1.139 73 S HN 0.730 nan 8.310 nan 0.000 0.474 74 D N 0.578 120.988 120.400 0.016 0.000 2.323 74 D HA 0.019 4.659 4.640 0.000 0.000 0.239 74 D C 0.474 176.723 176.300 -0.086 0.000 1.129 74 D CA -0.312 53.675 54.000 -0.022 0.000 0.865 74 D CB -0.528 40.275 40.800 0.005 0.000 0.913 74 D HN 0.732 nan 8.370 nan 0.000 0.517 75 K N 0.400 120.722 120.400 -0.131 0.000 2.455 75 K HA 0.125 4.445 4.320 0.000 0.000 0.269 75 K C -2.203 174.279 176.600 -0.196 0.000 0.972 75 K CA -1.104 55.090 56.287 -0.154 0.000 0.938 75 K CB -0.540 31.860 32.500 -0.168 0.000 0.931 75 K HN -0.116 nan 8.250 nan 0.000 0.507 76 P HA -0.101 nan 4.420 nan 0.000 0.268 76 P C -0.670 176.540 177.300 -0.150 0.000 1.208 76 P CA 0.144 63.181 63.100 -0.104 0.000 0.777 76 P CB 0.199 31.863 31.700 -0.061 0.000 0.875 77 H N 0.360 119.342 119.070 -0.146 0.000 3.094 77 H HA 0.168 4.724 4.556 0.000 0.000 0.320 77 H C -0.099 175.175 175.328 -0.090 0.000 1.000 77 H CA 1.148 57.120 56.048 -0.127 0.000 1.413 77 H CB -0.002 29.727 29.762 -0.055 0.000 1.405 77 H HN 0.263 nan 8.280 nan 0.000 0.586 78 T N 3.063 117.135 114.554 -0.803 0.000 2.907 78 T HA 0.176 4.526 4.350 0.000 0.000 0.292 78 T C 0.093 174.463 174.700 -0.551 0.000 1.043 78 T CA -0.909 60.868 62.100 -0.538 0.000 1.003 78 T CB 1.053 69.782 68.868 -0.232 0.000 1.084 78 T HN 0.668 nan 8.240 nan 0.000 0.483 79 D N 2.067 122.349 120.400 -0.196 0.000 2.336 79 D HA 0.212 4.852 4.640 0.000 0.000 0.228 79 D C -0.333 176.106 176.300 0.231 0.000 1.120 79 D CA 0.080 54.104 54.000 0.039 0.000 0.839 79 D CB 0.234 41.055 40.800 0.035 0.000 0.932 79 D HN 0.466 nan 8.370 nan 0.000 0.509 80 D N 1.262 121.758 120.400 0.160 0.000 2.210 80 D HA 0.195 4.835 4.640 0.000 0.000 0.249 80 D C -2.219 174.089 176.300 0.014 0.000 1.062 80 D CA -1.616 52.471 54.000 0.144 0.000 0.891 80 D CB 1.459 42.281 40.800 0.037 0.000 1.186 80 D HN -0.039 nan 8.370 nan 0.000 0.432 81 P HA 0.120 nan 4.420 nan 0.000 0.268 81 P C 0.943 177.979 177.300 -0.441 0.000 1.204 81 P CA -0.044 62.595 63.100 -0.768 0.000 0.768 81 P CB 0.915 32.254 31.700 -0.602 0.000 0.842 82 I N 2.139 122.404 120.570 -0.509 0.000 2.286 82 I HA -0.128 4.042 4.170 0.000 0.000 0.245 82 I C 0.968 176.895 176.117 -0.316 0.000 1.104 82 I CA 1.438 62.526 61.300 -0.353 0.000 1.397 82 I CB -0.220 37.499 38.000 -0.469 0.000 1.072 82 I HN 0.337 nan 8.210 nan 0.000 0.417 83 L N -2.850 118.146 121.223 -0.377 0.000 2.540 83 L HA 0.639 4.979 4.340 0.000 0.000 0.256 83 L C -1.442 175.305 176.870 -0.206 0.000 1.001 83 L CA -0.916 53.769 54.840 -0.258 0.000 0.843 83 L CB 1.775 43.644 42.059 -0.317 0.000 1.436 83 L HN -0.292 nan 8.230 nan 0.000 0.410 84 C N 2.186 121.445 119.300 -0.069 0.000 2.535 84 C HA 0.842 5.302 4.460 0.000 0.000 0.319 84 C C -0.685 174.366 174.990 0.101 0.000 1.171 84 C CA -0.599 58.422 59.018 0.005 0.000 1.394 84 C CB 1.190 28.930 27.740 -0.000 0.000 1.990 84 C HN 0.943 nan 8.230 nan 0.000 0.466 85 L N 2.235 123.548 121.223 0.151 0.000 2.455 85 L HA 0.553 4.893 4.340 0.000 0.000 0.264 85 L C -0.492 176.501 176.870 0.206 0.000 0.968 85 L CA 0.198 55.147 54.840 0.181 0.000 0.827 85 L CB 2.265 44.447 42.059 0.205 0.000 1.317 85 L HN 0.738 nan 8.230 nan 0.000 0.407 86 S N 3.794 119.610 115.700 0.194 0.000 2.523 86 S HA 0.299 4.769 4.470 0.000 0.000 0.275 86 S C -0.098 174.582 174.600 0.135 0.000 1.281 86 S CA -0.420 57.885 58.200 0.176 0.000 1.050 86 S CB 1.129 64.427 63.200 0.163 0.000 0.937 86 S HN 0.465 nan 8.310 nan 0.000 0.492 87 L N 4.729 126.021 121.223 0.116 0.000 2.415 87 L HA 0.230 4.570 4.340 0.000 0.000 0.269 87 L C -0.352 176.627 176.870 0.181 0.000 1.244 87 L CA 0.613 55.551 54.840 0.165 0.000 1.113 87 L CB -0.802 41.387 42.059 0.217 0.000 1.352 87 L HN 0.519 nan 8.230 nan 0.000 0.433 88 S N 4.901 120.679 115.700 0.129 0.000 2.216 88 S HA 0.319 4.789 4.470 0.000 0.000 0.156 88 S C -1.921 172.683 174.600 0.007 0.000 1.665 88 S CA -0.579 57.699 58.200 0.129 0.000 1.262 88 S CB 0.825 64.102 63.200 0.128 0.000 1.207 88 S HN 0.379 nan 8.310 nan 0.000 0.427 89 P HA -0.017 nan 4.420 nan 0.000 0.220 89 P C 1.135 178.318 177.300 -0.195 0.000 1.148 89 P CA 0.791 63.735 63.100 -0.260 0.000 0.803 89 P CB 0.167 31.533 31.700 -0.557 0.000 0.782 90 A N -0.579 122.151 122.820 -0.149 0.000 2.147 90 A HA 0.087 4.407 4.320 0.000 0.000 0.211 90 A C 2.014 179.584 177.584 -0.024 0.000 1.160 90 A CA 1.308 53.296 52.037 -0.081 0.000 0.781 90 A CB -0.546 18.444 19.000 -0.017 0.000 0.842 90 A HN 0.333 nan 8.150 nan 0.000 0.475 91 S N -1.526 114.181 115.700 0.011 0.000 2.670 91 S HA 0.083 4.553 4.470 0.000 0.000 0.241 91 S C 0.433 175.052 174.600 0.031 0.000 1.077 91 S CA 0.107 58.329 58.200 0.036 0.000 0.899 91 S CB -0.430 62.814 63.200 0.073 0.000 0.835 91 S HN 0.414 nan 8.310 nan 0.000 0.481 92 D N 4.215 124.639 120.400 0.039 0.000 2.493 92 D HA 0.086 4.726 4.640 0.000 0.000 0.240 92 D C -1.579 174.738 176.300 0.028 0.000 1.142 92 D CA -1.005 53.025 54.000 0.049 0.000 0.872 92 D CB 1.415 42.256 40.800 0.068 0.000 1.173 92 D HN 0.067 nan 8.370 nan 0.000 0.467 93 P HA -0.077 nan 4.420 nan 0.000 0.220 93 P C 1.039 178.383 177.300 0.073 0.000 1.148 93 P CA 0.956 64.091 63.100 0.059 0.000 0.803 93 P CB 0.228 31.967 31.700 0.065 0.000 0.782 94 R N -0.950 119.571 120.500 0.035 0.000 2.193 94 R HA 0.124 4.464 4.340 0.000 0.000 0.213 94 R C 2.186 178.452 176.300 -0.057 0.000 1.055 94 R CA 0.766 56.857 56.100 -0.016 0.000 0.995 94 R CB -0.423 29.868 30.300 -0.015 0.000 0.893 94 R HN 0.254 nan 8.270 nan 0.000 0.459 95 L N -0.460 120.742 121.223 -0.034 0.000 2.388 95 L HA 0.054 4.394 4.340 0.000 0.000 0.209 95 L C 2.285 179.104 176.870 -0.086 0.000 1.061 95 L CA 0.455 55.256 54.840 -0.065 0.000 0.834 95 L CB -0.213 41.820 42.059 -0.044 0.000 1.029 95 L HN 0.182 nan 8.230 nan 0.000 0.473 96 S N -0.941 114.697 115.700 -0.104 0.000 2.440 96 S HA -0.215 4.255 4.470 0.000 0.000 0.240 96 S C 1.586 176.031 174.600 -0.258 0.000 1.014 96 S CA 1.088 59.177 58.200 -0.184 0.000 0.980 96 S CB -0.529 62.546 63.200 -0.209 0.000 0.775 96 S HN 0.473 nan 8.310 nan 0.000 0.499 97 H N 1.753 120.871 119.070 0.081 0.000 2.586 97 H HA 0.240 4.796 4.556 0.000 0.000 0.273 97 H C 0.958 176.307 175.328 0.035 0.000 0.997 97 H CA 0.760 56.861 56.048 0.088 0.000 1.177 97 H CB -0.229 29.574 29.762 0.067 0.000 1.471 97 H HN 0.663 nan 8.280 nan 0.000 0.538 98 T N -1.930 112.655 114.554 0.053 0.000 2.813 98 T HA 0.016 4.366 4.350 0.000 0.000 0.297 98 T C 1.664 176.349 174.700 -0.024 0.000 1.036 98 T CA -0.479 61.617 62.100 -0.007 0.000 1.044 98 T CB 1.343 70.157 68.868 -0.091 0.000 0.993 98 T HN -0.024 nan 8.240 nan 0.000 0.535 99 M N 1.137 120.714 119.600 -0.038 0.000 2.108 99 M HA 0.007 4.487 4.480 0.000 0.000 0.261 99 M C 1.833 178.090 176.300 -0.071 0.000 1.066 99 M CA 1.440 56.718 55.300 -0.037 0.000 1.107 99 M CB -1.438 31.136 32.600 -0.044 0.000 1.356 99 M HN 0.759 nan 8.290 nan 0.000 0.406 100 L N -0.079 121.063 121.223 -0.135 0.000 1.989 100 L HA -0.040 4.300 4.340 0.000 0.000 0.211 100 L C 2.207 178.989 176.870 -0.148 0.000 1.071 100 L CA 2.440 57.164 54.840 -0.193 0.000 0.749 100 L CB -1.452 40.417 42.059 -0.316 0.000 0.890 100 L HN 0.407 nan 8.230 nan 0.000 0.431 101 G N -1.250 107.460 108.800 -0.150 0.000 2.446 101 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 101 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 101 G C 1.410 176.221 174.900 -0.149 0.000 1.168 101 G CA 0.719 45.730 45.100 -0.149 0.000 0.771 101 G HN 0.430 nan 8.290 nan 0.000 0.551 102 E N 0.574 120.708 120.200 -0.111 0.000 2.070 102 E HA -0.131 4.219 4.350 0.000 0.000 0.197 102 E C 2.592 179.208 176.600 0.026 0.000 1.004 102 E CA 0.799 57.139 56.400 -0.100 0.000 0.805 102 E CB -0.361 29.351 29.700 0.021 0.000 0.744 102 E HN 0.546 nan 8.360 nan 0.000 0.451 103 I N 0.358 120.980 120.570 0.087 0.000 2.252 103 I HA -0.255 3.915 4.170 0.000 0.000 0.245 103 I C 2.251 178.541 176.117 0.289 0.000 1.102 103 I CA 0.480 61.910 61.300 0.217 0.000 1.385 103 I CB -0.173 37.900 38.000 0.122 0.000 1.064 103 I HN 0.054 nan 8.210 nan 0.000 0.414 104 L N 0.665 121.978 121.223 0.149 0.000 2.127 104 L HA -0.205 4.135 4.340 0.000 0.000 0.211 104 L C 1.976 178.920 176.870 0.123 0.000 1.089 104 L CA 1.644 56.591 54.840 0.179 0.000 0.757 104 L CB -0.905 41.188 42.059 0.057 0.000 0.899 104 L HN 0.286 nan 8.230 nan 0.000 0.434 105 N N -1.629 117.035 118.700 -0.061 0.000 2.571 105 N HA -0.126 4.614 4.740 0.000 0.000 0.189 105 N C 0.809 176.123 175.510 -0.328 0.000 1.154 105 N CA 0.620 53.528 53.050 -0.237 0.000 0.907 105 N CB 0.093 38.242 38.487 -0.563 0.000 0.977 105 N HN 0.415 nan 8.380 nan 0.000 0.449 106 Y N -0.987 119.274 120.300 -0.065 0.000 2.457 106 Y HA 0.182 4.732 4.550 0.000 0.000 0.263 106 Y C -0.182 175.436 175.900 -0.469 0.000 1.164 106 Y CA -0.004 57.961 58.100 -0.226 0.000 1.274 106 Y CB 0.203 38.517 38.460 -0.243 0.000 1.097 106 Y HN -0.070 nan 8.280 nan 0.000 0.523 107 Y N -1.897 118.460 120.300 0.095 0.000 2.576 107 Y HA 0.272 4.822 4.550 0.000 0.000 0.346 107 Y C 1.239 177.150 175.900 0.018 0.000 1.018 107 Y CA -1.020 57.113 58.100 0.055 0.000 1.050 107 Y CB 1.671 40.188 38.460 0.096 0.000 1.280 107 Y HN -0.258 nan 8.280 nan 0.000 0.474 108 T N -1.278 113.320 114.554 0.074 0.000 3.044 108 T HA 0.083 4.433 4.350 0.000 0.000 0.255 108 T C -0.226 174.521 174.700 0.077 0.000 1.073 108 T CA 0.734 62.799 62.100 -0.059 0.000 1.125 108 T CB -0.192 68.455 68.868 -0.368 0.000 0.908 108 T HN 0.511 nan 8.240 nan 0.000 0.480 109 H N 0.167 119.356 119.070 0.198 0.000 2.600 109 H HA 0.466 5.022 4.556 0.000 0.000 0.357 109 H C -0.972 174.588 175.328 0.386 0.000 1.106 109 H CA -1.442 54.731 56.048 0.209 0.000 1.193 109 H CB 1.652 31.384 29.762 -0.051 0.000 1.594 109 H HN 0.324 nan 8.280 nan 0.000 0.526 110 W N 1.885 123.399 121.300 0.357 0.000 2.864 110 W HA 0.852 5.512 4.660 0.000 0.000 0.343 110 W C -1.782 174.556 176.519 -0.302 0.000 1.109 110 W CA -1.250 56.126 57.345 0.051 0.000 1.192 110 W CB 1.231 30.709 29.460 0.031 0.000 1.426 110 W HN 0.698 nan 8.180 nan 0.000 0.529 111 A N 1.501 123.785 122.820 -0.894 0.000 2.606 111 A HA 0.916 5.236 4.320 0.000 0.000 0.293 111 A C -0.186 176.421 177.584 -1.628 0.000 1.082 111 A CA -0.120 50.865 52.037 -1.753 0.000 0.685 111 A CB 0.972 18.658 19.000 -2.190 0.000 1.284 111 A HN 2.307 nan 8.150 nan 0.000 0.408 112 G N -0.494 107.269 108.800 -1.727 0.000 2.479 112 G HA2 0.433 4.393 3.960 0.000 0.000 0.686 112 G HA3 0.433 4.393 3.960 0.000 0.000 0.686 112 G C -0.333 174.701 174.900 0.224 0.000 1.295 112 G CA -0.268 44.437 45.100 -0.658 0.000 0.922 112 G HN 1.585 nan 8.290 nan 0.000 0.582 113 S N -0.495 115.373 115.700 0.281 0.000 2.584 113 S HA 0.726 5.196 4.470 0.000 0.000 0.273 113 S C 0.511 175.283 174.600 0.288 0.000 1.311 113 S CA -0.277 58.118 58.200 0.324 0.000 1.034 113 S CB 1.019 64.337 63.200 0.197 0.000 0.939 113 S HN 0.644 nan 8.310 nan 0.000 0.513 114 L N 1.987 123.308 121.223 0.163 0.000 2.301 114 L HA 0.671 5.011 4.340 0.000 0.000 0.264 114 L C -0.391 176.426 176.870 -0.088 0.000 1.016 114 L CA -0.948 53.860 54.840 -0.053 0.000 0.821 114 L CB 1.641 43.617 42.059 -0.139 0.000 1.346 114 L HN 0.614 nan 8.230 nan 0.000 0.429 115 K N 0.476 120.735 120.400 -0.235 0.000 2.501 115 K HA 0.586 4.906 4.320 0.000 0.000 0.252 115 K C -1.773 174.627 176.600 -0.333 0.000 0.934 115 K CA -0.594 55.601 56.287 -0.153 0.000 0.797 115 K CB 2.000 34.446 32.500 -0.090 0.000 1.270 115 K HN 0.154 nan 8.250 nan 0.000 0.431 116 F N 1.224 121.141 119.950 -0.055 0.000 2.411 116 F HA 0.324 4.851 4.527 0.000 0.000 0.352 116 F C -0.025 175.683 175.800 -0.153 0.000 1.123 116 F CA -0.382 57.552 58.000 -0.109 0.000 1.044 116 F CB 2.351 41.339 39.000 -0.020 0.000 1.135 116 F HN 0.433 nan 8.300 nan 0.000 0.461 117 T N 4.493 118.991 114.554 -0.092 0.000 2.792 117 T HA 0.509 4.859 4.350 0.000 0.000 0.280 117 T C -0.838 173.733 174.700 -0.215 0.000 0.990 117 T CA -0.447 61.586 62.100 -0.111 0.000 0.960 117 T CB 0.460 69.273 68.868 -0.093 0.000 0.939 117 T HN 0.127 nan 8.240 nan 0.000 0.439 118 F N 2.555 122.496 119.950 -0.014 0.000 2.443 118 F HA 0.596 5.123 4.527 0.000 0.000 0.335 118 F C -0.076 175.762 175.800 0.064 0.000 1.104 118 F CA -1.202 56.835 58.000 0.062 0.000 1.013 118 F CB 1.292 40.286 39.000 -0.010 0.000 1.136 118 F HN 0.275 nan 8.300 nan 0.000 0.470 119 L N 5.043 126.564 121.223 0.497 0.000 2.280 119 L HA 0.462 4.802 4.340 0.000 0.000 0.287 119 L C -1.141 176.092 176.870 0.604 0.000 1.023 119 L CA -0.545 54.583 54.840 0.480 0.000 0.819 119 L CB 0.378 42.676 42.059 0.400 0.000 1.212 119 L HN 0.448 nan 8.230 nan 0.000 0.420 120 F N 5.520 125.798 119.950 0.547 0.000 2.472 120 F HA 0.256 4.783 4.527 0.000 0.000 0.364 120 F C 0.554 176.480 175.800 0.211 0.000 1.090 120 F CA -0.168 58.039 58.000 0.345 0.000 1.188 120 F CB 0.530 39.667 39.000 0.227 0.000 1.105 120 F HN 0.573 nan 8.300 nan 0.000 0.536 121 C N 5.767 124.777 119.300 -0.483 0.000 2.760 121 C HA 0.411 4.871 4.460 0.000 0.000 0.293 121 C C 1.367 176.040 174.990 -0.528 0.000 1.383 121 C CA -0.344 58.462 59.018 -0.352 0.000 1.771 121 C CB -1.409 26.258 27.740 -0.123 0.000 2.353 121 C HN 1.018 nan 8.230 nan 0.000 0.578 122 G N 1.319 109.417 108.800 -1.170 0.000 2.553 122 G HA2 0.416 4.376 3.960 0.000 0.000 0.278 122 G HA3 0.416 4.376 3.960 0.000 0.000 0.278 122 G C 0.326 175.145 174.900 -0.135 0.000 1.349 122 G CA 0.148 44.892 45.100 -0.593 0.000 1.037 122 G HN 0.551 nan 8.290 nan 0.000 0.508 123 S N -0.866 114.856 115.700 0.036 0.000 2.624 123 S HA 0.128 4.598 4.470 0.000 0.000 0.263 123 S C 1.623 176.314 174.600 0.152 0.000 1.287 123 S CA -0.207 58.040 58.200 0.078 0.000 0.990 123 S CB 1.071 64.309 63.200 0.063 0.000 0.950 123 S HN 0.573 nan 8.310 nan 0.000 0.561 124 M N 0.369 120.037 119.600 0.114 0.000 2.149 124 M HA -0.096 4.384 4.480 0.000 0.000 0.261 124 M C 1.375 177.734 176.300 0.099 0.000 1.064 124 M CA 1.664 57.032 55.300 0.114 0.000 1.102 124 M CB -0.535 32.111 32.600 0.077 0.000 1.369 124 M HN 0.686 nan 8.290 nan 0.000 0.408 125 M N 0.345 119.995 119.600 0.082 0.000 2.460 125 M HA 0.036 4.516 4.480 0.000 0.000 0.263 125 M C 0.908 177.248 176.300 0.067 0.000 1.071 125 M CA 0.501 55.838 55.300 0.061 0.000 1.096 125 M CB -1.462 31.167 32.600 0.048 0.000 1.408 125 M HN 0.232 nan 8.290 nan 0.000 0.463 126 A N 1.580 124.472 122.820 0.121 0.000 2.409 126 A HA 0.380 4.700 4.320 0.000 0.000 0.267 126 A C 0.699 178.279 177.584 -0.007 0.000 1.127 126 A CA -0.171 51.943 52.037 0.127 0.000 0.795 126 A CB -0.089 19.111 19.000 0.335 0.000 1.061 126 A HN 0.472 nan 8.150 nan 0.000 0.502 127 T N -0.153 114.353 114.554 -0.080 0.000 2.940 127 T HA 0.894 5.244 4.350 0.000 0.000 0.288 127 T C -0.046 174.504 174.700 -0.250 0.000 1.045 127 T CA -0.196 61.794 62.100 -0.184 0.000 1.018 127 T CB 1.974 70.778 68.868 -0.108 0.000 1.151 127 T HN 2.113 nan 8.240 nan 0.000 0.529 128 G N 0.527 109.139 108.800 -0.313 0.000 2.377 128 G HA2 0.485 4.445 3.960 0.000 0.000 0.297 128 G HA3 0.485 4.445 3.960 0.000 0.000 0.297 128 G C -2.104 172.604 174.900 -0.321 0.000 1.547 128 G CA -1.073 43.857 45.100 -0.284 0.000 0.833 128 G HN 0.770 nan 8.290 nan 0.000 0.583 129 K N 0.746 121.033 120.400 -0.188 0.000 2.413 129 K HA 0.647 4.967 4.320 0.000 0.000 0.257 129 K C -0.507 176.037 176.600 -0.093 0.000 0.946 129 K CA -0.587 55.609 56.287 -0.151 0.000 0.823 129 K CB 2.257 34.725 32.500 -0.054 0.000 1.109 129 K HN 0.356 nan 8.250 nan 0.000 0.427 130 L N 3.072 124.227 121.223 -0.112 0.000 2.322 130 L HA 0.605 4.945 4.340 0.000 0.000 0.269 130 L C -0.734 176.210 176.870 0.122 0.000 1.012 130 L CA -1.290 53.535 54.840 -0.025 0.000 0.815 130 L CB 1.491 43.482 42.059 -0.113 0.000 1.295 130 L HN 0.449 nan 8.230 nan 0.000 0.438 131 L N 1.796 123.100 121.223 0.134 0.000 2.319 131 L HA 0.548 4.888 4.340 0.000 0.000 0.281 131 L C -1.068 175.917 176.870 0.190 0.000 1.005 131 L CA -0.533 54.416 54.840 0.181 0.000 0.828 131 L CB 1.658 43.793 42.059 0.126 0.000 1.227 131 L HN 0.265 nan 8.230 nan 0.000 0.415 132 V N 3.907 123.943 119.914 0.204 0.000 2.370 132 V HA 0.474 4.594 4.120 0.000 0.000 0.279 132 V C 0.137 176.376 176.094 0.241 0.000 1.029 132 V CA -0.282 62.120 62.300 0.171 0.000 0.870 132 V CB 1.355 33.283 31.823 0.174 0.000 0.984 132 V HN 0.791 nan 8.190 nan 0.000 0.451 133 S N 3.887 119.729 115.700 0.237 0.000 2.532 133 S HA 0.741 5.211 4.470 0.000 0.000 0.301 133 S C -1.551 173.233 174.600 0.308 0.000 1.083 133 S CA -0.478 57.883 58.200 0.267 0.000 1.025 133 S CB 1.321 64.658 63.200 0.229 0.000 1.056 133 S HN 0.657 nan 8.310 nan 0.000 0.494 134 Y N 2.772 123.171 120.300 0.165 0.000 2.329 134 Y HA 0.654 5.204 4.550 0.000 0.000 0.328 134 Y C -0.738 175.250 175.900 0.145 0.000 0.992 134 Y CA -1.144 57.045 58.100 0.148 0.000 1.151 134 Y CB 1.164 39.713 38.460 0.148 0.000 1.150 134 Y HN 0.747 nan 8.280 nan 0.000 0.450 135 A N 9.127 131.836 122.820 -0.185 0.000 2.322 135 A HA 0.646 4.966 4.320 0.000 0.000 0.327 135 A C -2.777 174.483 177.584 -0.540 0.000 1.394 135 A CA -1.872 50.010 52.037 -0.258 0.000 0.921 135 A CB -0.125 18.928 19.000 0.089 0.000 1.153 135 A HN 0.538 nan 8.150 nan 0.000 0.523 136 P HA 0.144 nan 4.420 nan 0.000 0.267 136 P C -2.415 174.760 177.300 -0.208 0.000 1.201 136 P CA -0.587 62.217 63.100 -0.494 0.000 0.775 136 P CB -0.269 31.222 31.700 -0.348 0.000 0.854 137 P HA 0.155 nan 4.420 nan 0.000 0.274 137 P C 0.902 178.209 177.300 0.011 0.000 1.260 137 P CA 0.469 63.518 63.100 -0.084 0.000 0.793 137 P CB 0.134 31.764 31.700 -0.116 0.000 1.048 138 G N -2.002 106.851 108.800 0.089 0.000 2.231 138 G HA2 0.058 4.018 3.960 0.000 0.000 0.206 138 G HA3 0.058 4.018 3.960 0.000 0.000 0.206 138 G C 0.153 175.092 174.900 0.066 0.000 0.996 138 G CA 0.209 45.343 45.100 0.056 0.000 0.645 138 G HN 0.873 nan 8.290 nan 0.000 0.498 139 A N -0.182 122.695 122.820 0.095 0.000 2.414 139 A HA 0.702 5.022 4.320 0.000 0.000 0.278 139 A C -0.537 177.066 177.584 0.032 0.000 1.228 139 A CA -0.217 51.850 52.037 0.050 0.000 0.857 139 A CB 0.678 19.693 19.000 0.025 0.000 1.389 139 A HN 0.127 nan 8.150 nan 0.000 0.452 140 D N 2.191 122.578 120.400 -0.022 0.000 2.451 140 D HA 0.215 4.855 4.640 0.000 0.000 0.254 140 D C -2.103 174.083 176.300 -0.189 0.000 1.204 140 D CA 0.065 54.015 54.000 -0.084 0.000 0.896 140 D CB 0.155 40.917 40.800 -0.063 0.000 1.136 140 D HN 0.127 nan 8.370 nan 0.000 0.499 141 P HA 0.068 nan 4.420 nan 0.000 0.262 141 P C -2.449 174.656 177.300 -0.326 0.000 1.182 141 P CA -0.898 61.726 63.100 -0.793 0.000 0.761 141 P CB -0.371 30.625 31.700 -1.174 0.000 0.795 142 P HA 0.133 nan 4.420 nan 0.000 0.271 142 P C 0.377 177.736 177.300 0.098 0.000 1.226 142 P CA 0.139 63.239 63.100 -0.001 0.000 0.765 142 P CB 0.610 32.352 31.700 0.069 0.000 0.835 143 K N 1.441 121.900 120.400 0.099 0.000 2.402 143 K HA 0.203 4.524 4.320 0.000 0.000 0.204 143 K C 0.251 177.003 176.600 0.254 0.000 1.056 143 K CA 0.284 56.661 56.287 0.149 0.000 1.069 143 K CB 0.856 33.383 32.500 0.045 0.000 0.888 143 K HN 0.372 nan 8.250 nan 0.000 0.546 144 K N 0.596 121.098 120.400 0.171 0.000 2.464 144 K HA 0.300 4.620 4.320 0.000 0.000 0.253 144 K C 0.609 176.964 176.600 -0.408 0.000 0.933 144 K CA -0.487 55.830 56.287 0.049 0.000 0.801 144 K CB 2.511 35.002 32.500 -0.014 0.000 1.271 144 K HN -0.196 nan 8.250 nan 0.000 0.430 145 R N 1.651 121.718 120.500 -0.722 0.000 2.133 145 R HA -0.221 4.119 4.340 0.000 0.000 0.247 145 R C 1.573 177.558 176.300 -0.526 0.000 1.151 145 R CA 2.043 57.547 56.100 -0.994 0.000 0.971 145 R CB 0.086 30.090 30.300 -0.493 0.000 0.866 145 R HN 0.515 nan 8.270 nan 0.000 0.447 146 K N 0.011 120.234 120.400 -0.295 0.000 2.059 146 K HA -0.231 4.089 4.320 0.000 0.000 0.212 146 K C 1.840 178.331 176.600 -0.180 0.000 1.050 146 K CA 2.297 58.472 56.287 -0.185 0.000 0.927 146 K CB 0.033 32.465 32.500 -0.114 0.000 0.714 146 K HN 0.152 nan 8.250 nan 0.000 0.447 147 E N -0.536 119.553 120.200 -0.185 0.000 2.051 147 E HA -0.013 4.337 4.350 0.000 0.000 0.189 147 E C 1.747 178.254 176.600 -0.156 0.000 0.979 147 E CA 1.126 57.445 56.400 -0.134 0.000 0.803 147 E CB -0.190 29.455 29.700 -0.091 0.000 0.761 147 E HN 0.373 nan 8.360 nan 0.000 0.451 148 A N 1.444 124.115 122.820 -0.247 0.000 1.978 148 A HA -0.215 4.105 4.320 0.000 0.000 0.220 148 A C 2.217 179.647 177.584 -0.257 0.000 1.170 148 A CA 1.854 53.767 52.037 -0.207 0.000 0.636 148 A CB -0.780 18.031 19.000 -0.315 0.000 0.810 148 A HN 0.431 nan 8.150 nan 0.000 0.448 149 M N -0.617 118.757 119.600 -0.377 0.000 2.202 149 M HA -0.101 4.379 4.480 0.000 0.000 0.262 149 M C 1.423 177.584 176.300 -0.232 0.000 1.063 149 M CA 1.877 56.870 55.300 -0.510 0.000 1.097 149 M CB -0.445 31.945 32.600 -0.350 0.000 1.382 149 M HN 0.301 nan 8.290 nan 0.000 0.413 150 L N 0.694 121.852 121.223 -0.108 0.000 2.465 150 L HA 0.147 4.487 4.340 0.000 0.000 0.224 150 L C 1.574 178.462 176.870 0.030 0.000 1.145 150 L CA 0.117 54.947 54.840 -0.018 0.000 0.834 150 L CB -0.847 41.190 42.059 -0.037 0.000 0.944 150 L HN 0.466 nan 8.230 nan 0.000 0.451 151 G N -1.047 107.778 108.800 0.041 0.000 2.671 151 G HA2 0.279 4.239 3.960 0.000 0.000 0.275 151 G HA3 0.279 4.239 3.960 0.000 0.000 0.275 151 G C -0.509 174.506 174.900 0.192 0.000 1.368 151 G CA -0.363 44.773 45.100 0.060 0.000 1.044 151 G HN -0.109 nan 8.290 nan 0.000 0.543 152 T N 1.448 116.090 114.554 0.147 0.000 2.829 152 T HA 0.364 4.714 4.350 0.000 0.000 0.293 152 T C -0.076 174.807 174.700 0.305 0.000 0.970 152 T CA 0.518 62.742 62.100 0.207 0.000 1.168 152 T CB -0.341 68.693 68.868 0.277 0.000 0.911 152 T HN 0.693 nan 8.240 nan 0.000 0.535 153 H N -0.114 119.028 119.070 0.121 0.000 3.017 153 H HA 0.627 5.184 4.556 0.000 0.000 0.346 153 H C -1.931 173.466 175.328 0.115 0.000 1.286 153 H CA -1.083 55.041 56.048 0.126 0.000 1.120 153 H CB 0.775 30.595 29.762 0.096 0.000 1.860 153 H HN 0.307 nan 8.280 nan 0.000 0.542 154 V N 2.627 122.667 119.914 0.210 0.000 2.531 154 V HA 0.294 4.414 4.120 0.000 0.000 0.301 154 V C 0.310 176.547 176.094 0.239 0.000 1.034 154 V CA -0.659 61.730 62.300 0.148 0.000 0.865 154 V CB 1.557 33.459 31.823 0.131 0.000 0.995 154 V HN 0.587 nan 8.190 nan 0.000 0.424 155 I N 4.580 125.280 120.570 0.218 0.000 2.312 155 I HA 0.218 4.388 4.170 0.000 0.000 0.291 155 I C -0.635 175.636 176.117 0.257 0.000 1.031 155 I CA -0.055 61.383 61.300 0.230 0.000 1.293 155 I CB 0.682 38.791 38.000 0.182 0.000 1.403 155 I HN 0.682 nan 8.210 nan 0.000 0.484 156 W N 8.361 129.692 121.300 0.053 0.000 2.342 156 W HA 0.270 4.930 4.660 0.000 0.000 0.310 156 W C -0.403 176.117 176.519 0.001 0.000 1.128 156 W CA -1.129 56.237 57.345 0.035 0.000 1.322 156 W CB 0.532 30.014 29.460 0.038 0.000 1.251 156 W HN 0.384 nan 8.180 nan 0.000 0.439 157 D N 5.835 126.395 120.400 0.267 0.000 2.313 157 D HA 0.223 4.863 4.640 0.000 0.000 0.239 157 D C 0.048 176.290 176.300 -0.097 0.000 1.142 157 D CA -0.178 53.823 54.000 0.002 0.000 0.847 157 D CB 0.546 41.375 40.800 0.047 0.000 1.082 157 D HN 0.312 nan 8.370 nan 0.000 0.480 158 I N 3.605 123.905 120.570 -0.450 0.000 2.618 158 I HA 0.417 4.587 4.170 0.000 0.000 0.284 158 I C 1.359 177.369 176.117 -0.179 0.000 1.146 158 I CA 0.460 61.485 61.300 -0.459 0.000 1.425 158 I CB 0.772 38.215 38.000 -0.930 0.000 1.383 158 I HN 0.541 nan 8.210 nan 0.000 0.562 159 G N 4.513 113.301 108.800 -0.019 0.000 2.529 159 G HA2 0.227 4.187 3.960 0.000 0.000 0.238 159 G HA3 0.227 4.187 3.960 0.000 0.000 0.238 159 G C 0.222 175.179 174.900 0.094 0.000 1.207 159 G CA -0.695 44.423 45.100 0.030 0.000 0.928 159 G HN 0.421 nan 8.290 nan 0.000 0.495 160 L N 0.452 121.725 121.223 0.085 0.000 2.056 160 L HA 0.061 4.401 4.340 0.000 0.000 0.207 160 L C 0.938 177.873 176.870 0.109 0.000 1.078 160 L CA 0.795 55.688 54.840 0.090 0.000 0.749 160 L CB -0.344 41.754 42.059 0.064 0.000 0.901 160 L HN 0.236 nan 8.230 nan 0.000 0.433 161 Q N 0.973 120.842 119.800 0.115 0.000 2.348 161 Q HA 0.027 4.367 4.340 0.000 0.000 0.251 161 Q C 1.416 177.536 176.000 0.201 0.000 1.113 161 Q CA 0.385 56.261 55.803 0.123 0.000 0.902 161 Q CB 0.985 29.784 28.738 0.101 0.000 1.333 161 Q HN 0.341 nan 8.270 nan 0.000 0.457 162 S N 0.998 116.817 115.700 0.198 0.000 2.400 162 S HA -0.069 4.401 4.470 0.000 0.000 0.232 162 S C 0.756 175.597 174.600 0.402 0.000 1.025 162 S CA 0.618 58.995 58.200 0.296 0.000 0.993 162 S CB 0.273 63.612 63.200 0.231 0.000 0.808 162 S HN 0.356 nan 8.310 nan 0.000 0.478 163 S N -0.393 115.434 115.700 0.211 0.000 2.621 163 S HA 0.707 5.178 4.470 0.000 0.000 0.302 163 S C -0.716 173.759 174.600 -0.207 0.000 1.093 163 S CA -0.730 57.500 58.200 0.050 0.000 1.017 163 S CB 1.664 64.856 63.200 -0.013 0.000 1.077 163 S HN 0.575 nan 8.310 nan 0.000 0.517 164 C N 1.776 120.719 119.300 -0.595 0.000 2.698 164 C HA 0.768 5.228 4.460 0.000 0.000 0.309 164 C C -0.572 174.219 174.990 -0.331 0.000 1.186 164 C CA -0.192 58.455 59.018 -0.619 0.000 1.474 164 C CB 0.913 27.857 27.740 -1.327 0.000 2.020 164 C HN 0.893 nan 8.230 nan 0.000 0.474 165 T N 5.906 120.368 114.554 -0.154 0.000 2.797 165 T HA 0.467 4.817 4.350 0.000 0.000 0.279 165 T C -0.498 174.226 174.700 0.041 0.000 0.991 165 T CA -0.212 61.866 62.100 -0.038 0.000 0.979 165 T CB 1.299 70.143 68.868 -0.040 0.000 0.943 165 T HN 0.787 nan 8.240 nan 0.000 0.444 166 M N 4.229 123.912 119.600 0.138 0.000 2.167 166 M HA 0.497 4.977 4.480 0.000 0.000 0.333 166 M C -1.311 175.097 176.300 0.181 0.000 1.030 166 M CA -0.777 54.628 55.300 0.176 0.000 0.963 166 M CB 0.792 33.542 32.600 0.251 0.000 1.589 166 M HN 0.305 nan 8.290 nan 0.000 0.431 167 V N 5.881 125.872 119.914 0.129 0.000 2.432 167 V HA 0.188 4.308 4.120 0.000 0.000 0.271 167 V C -0.038 176.133 176.094 0.128 0.000 1.046 167 V CA -0.647 61.718 62.300 0.109 0.000 0.945 167 V CB 1.066 32.935 31.823 0.077 0.000 0.992 167 V HN 0.644 nan 8.190 nan 0.000 0.471 168 V N 9.018 128.988 119.914 0.093 0.000 2.356 168 V HA 0.210 4.330 4.120 0.000 0.000 0.258 168 V C -1.944 174.174 176.094 0.040 0.000 1.065 168 V CA -1.447 60.809 62.300 -0.075 0.000 0.935 168 V CB 0.765 32.462 31.823 -0.211 0.000 1.061 168 V HN 0.760 nan 8.190 nan 0.000 0.484 169 P HA -0.020 nan 4.420 nan 0.000 0.275 169 P C 0.010 177.471 177.300 0.269 0.000 1.228 169 P CA -0.545 62.673 63.100 0.198 0.000 0.786 169 P CB 0.597 32.408 31.700 0.185 0.000 0.927 170 W N 5.760 127.105 121.300 0.074 0.000 2.712 170 W HA 0.139 4.799 4.660 0.000 0.000 0.345 170 W C -1.380 175.160 176.519 0.035 0.000 1.424 170 W CA 0.163 57.532 57.345 0.039 0.000 1.375 170 W CB -0.212 29.229 29.460 -0.032 0.000 1.483 170 W HN 0.255 nan 8.180 nan 0.000 0.561 171 I N 6.782 127.174 120.570 -0.297 0.000 2.521 171 I HA 0.111 4.281 4.170 0.000 0.000 0.277 171 I C -0.153 175.592 176.117 -0.620 0.000 1.054 171 I CA -0.206 60.874 61.300 -0.366 0.000 1.117 171 I CB 1.358 39.329 38.000 -0.049 0.000 1.217 171 I HN 0.173 nan 8.210 nan 0.000 0.469 172 S N 3.709 118.850 115.700 -0.933 0.000 2.564 172 S HA 0.357 4.827 4.470 0.000 0.000 0.274 172 S C 0.621 174.889 174.600 -0.553 0.000 1.124 172 S CA -0.739 56.935 58.200 -0.878 0.000 0.869 172 S CB 1.465 63.736 63.200 -1.548 0.000 1.105 172 S HN 0.666 nan 8.310 nan 0.000 0.472 173 N N 1.834 120.278 118.700 -0.426 0.000 2.173 173 N HA -0.029 4.711 4.740 0.000 0.000 0.184 173 N C 0.810 176.166 175.510 -0.257 0.000 1.025 173 N CA 1.500 54.363 53.050 -0.311 0.000 0.852 173 N CB -1.512 36.778 38.487 -0.328 0.000 0.998 173 N HN 0.717 nan 8.380 nan 0.000 0.427 174 T N -2.155 112.219 114.554 -0.300 0.000 2.882 174 T HA 0.256 4.606 4.350 0.000 0.000 0.287 174 T C 1.422 176.111 174.700 -0.018 0.000 1.014 174 T CA 0.077 62.089 62.100 -0.147 0.000 1.049 174 T CB 1.279 70.057 68.868 -0.150 0.000 1.001 174 T HN 0.375 nan 8.240 nan 0.000 0.525 175 T N -1.849 112.746 114.554 0.069 0.000 2.951 175 T HA 0.069 4.419 4.350 0.000 0.000 0.268 175 T C -0.061 174.690 174.700 0.085 0.000 1.073 175 T CA 0.487 62.672 62.100 0.142 0.000 1.134 175 T CB -0.585 68.357 68.868 0.123 0.000 0.884 175 T HN 0.668 nan 8.240 nan 0.000 0.479 176 Y N 0.369 120.638 120.300 -0.052 0.000 2.492 176 Y HA 0.606 5.156 4.550 0.000 0.000 0.346 176 Y C 0.227 175.993 175.900 -0.224 0.000 0.997 176 Y CA -1.439 56.550 58.100 -0.185 0.000 1.025 176 Y CB 1.824 40.119 38.460 -0.275 0.000 1.263 176 Y HN -0.112 nan 8.280 nan 0.000 0.454 177 R N 1.686 122.050 120.500 -0.226 0.000 2.573 177 R HA 0.409 4.749 4.340 0.000 0.000 0.272 177 R C -0.674 175.633 176.300 0.011 0.000 1.009 177 R CA -1.059 54.891 56.100 -0.250 0.000 1.059 177 R CB 1.059 31.030 30.300 -0.549 0.000 1.112 177 R HN 0.610 nan 8.270 nan 0.000 0.517 178 Q N 0.580 120.487 119.800 0.178 0.000 2.340 178 Q HA 0.068 4.408 4.340 0.000 0.000 0.249 178 Q C 0.583 176.838 176.000 0.427 0.000 0.957 178 Q CA 0.186 56.186 55.803 0.328 0.000 0.882 178 Q CB 1.165 30.060 28.738 0.261 0.000 1.235 178 Q HN 0.699 nan 8.270 nan 0.000 0.439 179 T N -1.708 113.084 114.554 0.398 0.000 3.324 179 T HA 0.307 4.657 4.350 0.000 0.000 0.250 179 T C 0.796 175.622 174.700 0.210 0.000 1.059 179 T CA -0.161 62.148 62.100 0.348 0.000 0.951 179 T CB -0.811 68.220 68.868 0.272 0.000 1.030 179 T HN 0.518 nan 8.240 nan 0.000 0.576 180 I N -3.389 117.305 120.570 0.205 0.000 3.002 180 I HA 0.619 4.789 4.170 0.000 0.000 0.310 180 I C -1.307 174.904 176.117 0.157 0.000 1.087 180 I CA -1.439 59.949 61.300 0.147 0.000 1.017 180 I CB 1.594 39.664 38.000 0.117 0.000 1.226 180 I HN -0.291 nan 8.210 nan 0.000 0.443 181 D N 2.906 123.381 120.400 0.125 0.000 2.412 181 D HA 0.194 4.834 4.640 0.000 0.000 0.257 181 D C -0.914 175.460 176.300 0.125 0.000 1.217 181 D CA 1.139 55.212 54.000 0.123 0.000 0.897 181 D CB 0.461 41.321 40.800 0.100 0.000 1.132 181 D HN 0.582 nan 8.370 nan 0.000 0.493 182 D N 0.316 120.799 120.400 0.138 0.000 2.890 182 D HA 0.151 4.791 4.640 0.000 0.000 0.233 182 D C 0.554 176.938 176.300 0.141 0.000 1.306 182 D CA -0.538 53.548 54.000 0.143 0.000 0.929 182 D CB 1.343 42.243 40.800 0.167 0.000 1.512 182 D HN -0.053 nan 8.370 nan 0.000 0.568 183 S N 2.340 118.123 115.700 0.138 0.000 2.383 183 S HA -0.136 4.334 4.470 0.000 0.000 0.229 183 S C 1.550 176.244 174.600 0.156 0.000 1.030 183 S CA 0.631 58.910 58.200 0.132 0.000 1.002 183 S CB -0.326 62.949 63.200 0.126 0.000 0.829 183 S HN 0.625 nan 8.310 nan 0.000 0.467 184 F N 2.721 122.687 119.950 0.027 0.000 2.171 184 F HA -0.102 4.425 4.527 0.000 0.000 0.300 184 F C 2.073 177.870 175.800 -0.005 0.000 1.090 184 F CA 1.620 59.626 58.000 0.010 0.000 1.293 184 F CB -0.449 38.557 39.000 0.010 0.000 1.013 184 F HN 0.230 nan 8.300 nan 0.000 0.486 185 T N -1.208 113.335 114.554 -0.017 0.000 3.269 185 T HA 0.177 4.527 4.350 0.000 0.000 0.269 185 T C 0.121 174.801 174.700 -0.033 0.000 0.993 185 T CA -0.617 61.410 62.100 -0.121 0.000 0.909 185 T CB -1.008 67.852 68.868 -0.012 0.000 1.115 185 T HN 0.463 nan 8.240 nan 0.000 0.543 186 E N 0.248 120.434 120.200 -0.024 0.000 2.398 186 E HA 0.379 4.729 4.350 0.000 0.000 0.263 186 E C 0.975 177.565 176.600 -0.017 0.000 1.046 186 E CA -0.412 55.995 56.400 0.011 0.000 0.908 186 E CB 0.635 30.335 29.700 0.001 0.000 0.963 186 E HN 0.240 nan 8.360 nan 0.000 0.431 187 G N 1.827 110.659 108.800 0.052 0.000 2.796 187 G HA2 0.428 4.388 3.960 0.000 0.000 0.210 187 G HA3 0.428 4.388 3.960 0.000 0.000 0.210 187 G C 0.752 175.694 174.900 0.070 0.000 1.146 187 G CA 0.288 45.462 45.100 0.122 0.000 0.779 187 G HN 1.035 nan 8.290 nan 0.000 0.535 188 G N -0.730 107.929 108.800 -0.236 0.000 2.472 188 G HA2 -0.031 3.929 3.960 0.000 0.000 0.205 188 G HA3 -0.031 3.929 3.960 0.000 0.000 0.205 188 G C -1.081 173.367 174.900 -0.754 0.000 1.270 188 G CA -0.579 44.151 45.100 -0.617 0.000 0.974 188 G HN 0.455 nan 8.290 nan 0.000 0.542 189 Y N -0.730 119.706 120.300 0.226 0.000 2.338 189 Y HA 0.708 5.259 4.550 0.000 0.000 0.333 189 Y C 0.212 176.265 175.900 0.255 0.000 0.968 189 Y CA -0.928 57.291 58.100 0.198 0.000 1.123 189 Y CB 1.684 40.209 38.460 0.108 0.000 1.165 189 Y HN 0.540 nan 8.280 nan 0.000 0.452 190 I N 3.437 124.181 120.570 0.290 0.000 2.353 190 I HA 0.579 4.749 4.170 0.000 0.000 0.293 190 I C -0.036 176.158 176.117 0.130 0.000 0.992 190 I CA -0.056 61.335 61.300 0.151 0.000 1.268 190 I CB 1.288 39.197 38.000 -0.152 0.000 1.387 190 I HN 0.676 nan 8.210 nan 0.000 0.478 191 S N 4.936 120.708 115.700 0.120 0.000 2.579 191 S HA 0.880 5.350 4.470 0.000 0.000 0.272 191 S C -1.159 173.421 174.600 -0.033 0.000 1.141 191 S CA -0.807 57.410 58.200 0.028 0.000 0.843 191 S CB 1.781 65.059 63.200 0.129 0.000 1.122 191 S HN 0.211 nan 8.310 nan 0.000 0.468 192 V N 2.005 121.739 119.914 -0.300 0.000 2.656 192 V HA 0.721 4.841 4.120 0.000 0.000 0.307 192 V C -1.442 174.346 176.094 -0.509 0.000 1.051 192 V CA -0.480 61.637 62.300 -0.305 0.000 0.893 192 V CB 1.237 32.757 31.823 -0.504 0.000 0.999 192 V HN 0.881 nan 8.190 nan 0.000 0.426 193 F N 1.699 121.545 119.950 -0.173 0.000 2.620 193 F HA 0.612 5.139 4.527 0.000 0.000 0.320 193 F C -0.486 175.216 175.800 -0.163 0.000 1.069 193 F CA -1.107 56.812 58.000 -0.134 0.000 0.953 193 F CB 1.470 40.452 39.000 -0.030 0.000 1.322 193 F HN 0.325 nan 8.300 nan 0.000 0.479 194 Y N 1.331 121.730 120.300 0.165 0.000 2.436 194 Y HA 0.158 4.708 4.550 0.000 0.000 0.336 194 Y C 1.267 177.308 175.900 0.235 0.000 1.049 194 Y CA 0.111 58.286 58.100 0.127 0.000 1.294 194 Y CB 0.908 39.413 38.460 0.076 0.000 1.179 194 Y HN 0.563 nan 8.280 nan 0.000 0.520 195 Q N 1.991 121.950 119.800 0.265 0.000 2.061 195 Q HA -0.051 4.289 4.340 0.000 0.000 0.195 195 Q C 1.352 177.390 176.000 0.064 0.000 0.967 195 Q CA 2.068 57.966 55.803 0.159 0.000 0.829 195 Q CB 0.117 28.903 28.738 0.079 0.000 0.900 195 Q HN 0.850 nan 8.270 nan 0.000 0.450 196 T N -1.989 112.616 114.554 0.085 0.000 2.818 196 T HA 0.448 4.799 4.350 0.000 0.000 0.177 196 T C 0.093 174.886 174.700 0.156 0.000 0.760 196 T CA -0.080 62.023 62.100 0.006 0.000 1.490 196 T CB 0.119 68.971 68.868 -0.028 0.000 2.555 196 T HN 0.394 nan 8.240 nan 0.000 0.410 197 R N -0.686 119.871 120.500 0.095 0.000 2.728 197 R HA 0.543 4.883 4.340 0.000 0.000 0.274 197 R C -1.610 174.721 176.300 0.052 0.000 1.030 197 R CA -1.043 55.097 56.100 0.068 0.000 0.876 197 R CB 0.595 30.868 30.300 -0.045 0.000 1.259 197 R HN 0.295 nan 8.270 nan 0.000 0.468 198 I N 2.317 122.928 120.570 0.069 0.000 2.471 198 I HA 0.204 4.374 4.170 0.000 0.000 0.286 198 I C -0.062 176.060 176.117 0.008 0.000 1.079 198 I CA -0.410 60.917 61.300 0.046 0.000 1.398 198 I CB 1.118 39.199 38.000 0.135 0.000 1.403 198 I HN 0.364 nan 8.210 nan 0.000 0.530 199 V N 7.369 127.278 119.914 -0.009 0.000 2.448 199 V HA 0.529 4.649 4.120 0.000 0.000 0.295 199 V C 0.064 176.164 176.094 0.009 0.000 1.025 199 V CA -0.722 61.574 62.300 -0.006 0.000 0.859 199 V CB 2.115 33.927 31.823 -0.019 0.000 0.988 199 V HN 0.567 nan 8.190 nan 0.000 0.431 200 V N 3.100 123.025 119.914 0.018 0.000 2.960 200 V HA 0.824 4.944 4.120 0.000 0.000 0.315 200 V C -2.365 173.739 176.094 0.016 0.000 1.087 200 V CA -1.817 60.499 62.300 0.028 0.000 0.982 200 V CB 1.565 33.413 31.823 0.042 0.000 1.039 200 V HN 0.704 nan 8.190 nan 0.000 0.437 201 P HA 0.516 nan 4.420 nan 0.000 0.312 201 P C -0.237 177.070 177.300 0.012 0.000 1.308 201 P CA -0.807 62.300 63.100 0.012 0.000 0.743 201 P CB 0.559 32.267 31.700 0.013 0.000 1.364 202 L N -1.285 119.944 121.223 0.010 0.000 2.482 202 L HA 0.107 4.447 4.340 0.000 0.000 0.242 202 L C 0.984 177.861 176.870 0.012 0.000 1.210 202 L CA -0.262 54.584 54.840 0.009 0.000 0.819 202 L CB -0.485 41.578 42.059 0.006 0.000 1.203 202 L HN 0.443 nan 8.230 nan 0.000 0.495 203 S N -1.306 114.400 115.700 0.011 0.000 3.402 203 S HA -0.171 4.299 4.470 0.000 0.000 0.329 203 S C 0.048 174.657 174.600 0.015 0.000 1.194 203 S CA 1.128 59.335 58.200 0.012 0.000 0.951 203 S CB -1.518 61.689 63.200 0.011 0.000 0.975 203 S HN 0.819 nan 8.310 nan 0.000 0.574 204 T N 2.397 116.962 114.554 0.018 0.000 2.863 204 T HA 0.551 4.901 4.350 0.000 0.000 0.285 204 T C -2.690 172.024 174.700 0.023 0.000 1.009 204 T CA -1.429 60.685 62.100 0.024 0.000 0.989 204 T CB 1.707 70.594 68.868 0.031 0.000 1.004 204 T HN -0.127 nan 8.240 nan 0.000 0.455 205 P HA 0.210 nan 4.420 nan 0.000 0.264 205 P C 0.307 177.625 177.300 0.030 0.000 1.193 205 P CA -0.124 62.989 63.100 0.020 0.000 0.763 205 P CB 0.752 32.460 31.700 0.013 0.000 0.810 206 R N 1.112 121.627 120.500 0.025 0.000 2.297 206 R HA 0.102 4.442 4.340 0.000 0.000 0.197 206 R C 0.401 176.724 176.300 0.038 0.000 0.943 206 R CA 0.456 56.574 56.100 0.030 0.000 1.038 206 R CB 0.357 30.667 30.300 0.016 0.000 0.957 206 R HN 0.617 nan 8.270 nan 0.000 0.484 207 E N 1.099 121.318 120.200 0.032 0.000 2.288 207 E HA 0.397 4.747 4.350 0.000 0.000 0.268 207 E C -0.377 176.232 176.600 0.016 0.000 0.885 207 E CA -0.628 55.792 56.400 0.034 0.000 0.767 207 E CB 2.187 31.901 29.700 0.023 0.000 1.220 207 E HN -0.088 nan 8.360 nan 0.000 0.427 208 M N -0.196 119.411 119.600 0.012 0.000 2.773 208 M HA 0.518 4.998 4.480 0.000 0.000 0.270 208 M C -1.912 174.357 176.300 -0.052 0.000 1.238 208 M CA -0.898 54.368 55.300 -0.057 0.000 0.832 208 M CB 1.737 34.239 32.600 -0.165 0.000 1.672 208 M HN 0.200 nan 8.290 nan 0.000 0.480 209 D N 2.400 122.744 120.400 -0.093 0.000 2.181 209 D HA 0.756 5.396 4.640 0.000 0.000 0.248 209 D C -0.345 175.927 176.300 -0.047 0.000 1.020 209 D CA -0.188 53.789 54.000 -0.038 0.000 0.891 209 D CB 2.371 43.173 40.800 0.003 0.000 1.187 209 D HN 0.721 nan 8.370 nan 0.000 0.443 210 I N -1.647 118.967 120.570 0.075 0.000 2.562 210 I HA 0.548 4.718 4.170 0.000 0.000 0.301 210 I C -0.823 175.449 176.117 0.258 0.000 1.003 210 I CA -0.936 60.495 61.300 0.219 0.000 1.127 210 I CB 1.467 39.675 38.000 0.347 0.000 1.304 210 I HN 0.027 nan 8.210 nan 0.000 0.446 211 L N 3.988 125.409 121.223 0.330 0.000 2.333 211 L HA 0.846 5.186 4.340 0.000 0.000 0.269 211 L C 0.263 177.313 176.870 0.301 0.000 1.010 211 L CA -0.715 54.280 54.840 0.259 0.000 0.818 211 L CB 1.883 44.031 42.059 0.149 0.000 1.306 211 L HN 0.876 nan 8.230 nan 0.000 0.430 212 G N 0.846 109.740 108.800 0.158 0.000 2.482 212 G HA2 0.759 4.719 3.960 0.000 0.000 0.317 212 G HA3 0.759 4.719 3.960 0.000 0.000 0.317 212 G C -1.595 173.048 174.900 -0.427 0.000 1.241 212 G CA -0.260 44.824 45.100 -0.026 0.000 0.967 212 G HN 0.256 nan 8.290 nan 0.000 0.482 213 F N 0.229 120.047 119.950 -0.221 0.000 2.576 213 F HA 0.656 5.183 4.527 0.000 0.000 0.313 213 F C -0.072 175.541 175.800 -0.311 0.000 1.078 213 F CA -0.990 56.882 58.000 -0.214 0.000 0.921 213 F CB 2.693 41.582 39.000 -0.186 0.000 1.232 213 F HN 0.405 nan 8.300 nan 0.000 0.459 214 V N 2.372 122.164 119.914 -0.203 0.000 2.735 214 V HA 0.896 5.016 4.120 0.000 0.000 0.310 214 V C -1.123 174.754 176.094 -0.361 0.000 1.061 214 V CA -0.254 61.751 62.300 -0.492 0.000 0.913 214 V CB 2.037 33.448 31.823 -0.687 0.000 1.005 214 V HN 0.906 nan 8.190 nan 0.000 0.428 215 S N 4.546 119.990 115.700 -0.427 0.000 2.565 215 S HA 0.875 5.345 4.470 0.000 0.000 0.269 215 S C -0.537 173.805 174.600 -0.430 0.000 1.153 215 S CA -0.268 57.712 58.200 -0.367 0.000 0.835 215 S CB 1.456 64.504 63.200 -0.253 0.000 1.122 215 S HN 1.736 nan 8.310 nan 0.000 0.462 216 A N 0.644 123.167 122.820 -0.494 0.000 2.340 216 A HA 0.619 4.939 4.320 0.000 0.000 0.268 216 A C 0.474 177.902 177.584 -0.261 0.000 1.100 216 A CA -0.539 51.147 52.037 -0.585 0.000 0.803 216 A CB -0.432 17.998 19.000 -0.950 0.000 1.043 216 A HN 1.015 nan 8.150 nan 0.000 0.488 217 C N 0.697 119.933 119.300 -0.106 0.000 2.553 217 C HA 0.147 4.607 4.460 0.000 0.000 0.345 217 C C 2.271 177.270 174.990 0.016 0.000 1.369 217 C CA 0.164 59.169 59.018 -0.023 0.000 2.447 217 C CB 0.032 27.791 27.740 0.031 0.000 2.358 217 C HN 1.065 nan 8.230 nan 0.000 0.676 218 N N 0.750 119.452 118.700 0.003 0.000 2.519 218 N HA -0.158 4.582 4.740 0.000 0.000 0.186 218 N C 0.425 175.941 175.510 0.011 0.000 1.062 218 N CA 1.171 54.223 53.050 0.004 0.000 0.910 218 N CB -0.272 38.208 38.487 -0.010 0.000 0.958 218 N HN 0.827 nan 8.380 nan 0.000 0.445 219 D N -0.564 119.848 120.400 0.019 0.000 2.342 219 D HA -0.028 4.612 4.640 0.000 0.000 0.221 219 D C -0.480 175.772 176.300 -0.080 0.000 1.101 219 D CA -0.587 53.390 54.000 -0.039 0.000 0.837 219 D CB -0.590 40.178 40.800 -0.053 0.000 0.938 219 D HN 0.226 nan 8.370 nan 0.000 0.508 220 F N 2.266 122.129 119.950 -0.144 0.000 2.404 220 F HA 0.442 4.969 4.527 0.000 0.000 0.345 220 F C 0.123 175.839 175.800 -0.141 0.000 1.110 220 F CA -0.465 57.444 58.000 -0.152 0.000 1.130 220 F CB 1.216 40.161 39.000 -0.092 0.000 1.129 220 F HN -0.023 nan 8.300 nan 0.000 0.500 221 S N 5.035 120.464 115.700 -0.450 0.000 2.618 221 S HA 0.866 5.336 4.470 0.000 0.000 0.277 221 S C -1.067 173.431 174.600 -0.171 0.000 1.138 221 S CA -0.542 57.541 58.200 -0.195 0.000 0.844 221 S CB 1.432 64.549 63.200 -0.137 0.000 1.127 221 S HN 0.949 nan 8.310 nan 0.000 0.474 222 V N -1.005 118.874 119.914 -0.058 0.000 3.074 222 V HA 0.999 5.119 4.120 0.000 0.000 0.314 222 V C -0.648 175.362 176.094 -0.141 0.000 1.117 222 V CA -1.136 61.139 62.300 -0.042 0.000 1.014 222 V CB 1.422 33.070 31.823 -0.291 0.000 1.057 222 V HN 1.449 nan 8.190 nan 0.000 0.438 223 R N 2.042 122.521 120.500 -0.035 0.000 2.762 223 R HA 0.743 5.083 4.340 0.000 0.000 0.271 223 R C -0.850 175.533 176.300 0.139 0.000 1.038 223 R CA -1.038 55.064 56.100 0.003 0.000 0.906 223 R CB 1.300 31.471 30.300 -0.215 0.000 1.259 223 R HN 1.073 nan 8.270 nan 0.000 0.457 224 L N 1.387 122.651 121.223 0.069 0.000 3.389 224 L HA -0.175 4.165 4.340 0.000 0.000 0.644 224 L C -0.796 176.073 176.870 -0.001 0.000 1.039 224 L CA -0.173 54.650 54.840 -0.028 0.000 1.211 224 L CB -0.292 41.614 42.059 -0.255 0.000 1.459 224 L HN 0.651 nan 8.230 nan 0.000 0.785 225 L N 5.544 126.732 121.223 -0.057 0.000 2.514 225 L HA 0.327 4.667 4.340 0.000 0.000 0.280 225 L C 0.677 177.409 176.870 -0.231 0.000 1.223 225 L CA 1.015 55.642 54.840 -0.354 0.000 0.864 225 L CB 0.540 42.438 42.059 -0.268 0.000 1.118 225 L HN 0.610 nan 8.230 nan 0.000 0.494 226 R N 1.994 122.352 120.500 -0.236 0.000 2.716 226 R HA 0.478 4.818 4.340 0.000 0.000 0.271 226 R C -1.422 174.831 176.300 -0.078 0.000 1.028 226 R CA -0.993 55.031 56.100 -0.126 0.000 0.883 226 R CB 0.729 30.962 30.300 -0.111 0.000 1.250 226 R HN 0.449 nan 8.270 nan 0.000 0.465 227 D N 1.162 121.524 120.400 -0.063 0.000 2.382 227 D HA 0.074 4.714 4.640 0.000 0.000 0.245 227 D C -0.342 175.841 176.300 -0.195 0.000 1.120 227 D CA 0.438 54.401 54.000 -0.062 0.000 0.890 227 D CB 1.843 42.624 40.800 -0.031 0.000 1.201 227 D HN 0.408 nan 8.370 nan 0.000 0.433 228 T N -0.660 113.664 114.554 -0.384 0.000 2.882 228 T HA 0.155 4.505 4.350 0.000 0.000 0.287 228 T C 1.391 175.995 174.700 -0.160 0.000 1.014 228 T CA -0.383 61.443 62.100 -0.456 0.000 1.049 228 T CB 0.729 69.064 68.868 -0.888 0.000 1.001 228 T HN 0.441 nan 8.240 nan 0.000 0.525 229 T N -0.215 114.320 114.554 -0.032 0.000 3.086 229 T HA 0.148 4.498 4.350 0.000 0.000 0.250 229 T C 1.200 175.966 174.700 0.110 0.000 1.074 229 T CA 0.313 62.443 62.100 0.051 0.000 0.988 229 T CB -0.377 68.525 68.868 0.056 0.000 0.988 229 T HN 0.793 nan 8.240 nan 0.000 0.530 230 H N -0.108 118.909 119.070 -0.090 0.000 2.547 230 H HA 0.443 4.999 4.556 0.000 0.000 0.266 230 H C -0.358 174.974 175.328 0.007 0.000 0.988 230 H CA -0.181 55.859 56.048 -0.014 0.000 1.147 230 H CB 0.310 30.067 29.762 -0.008 0.000 1.365 230 H HN 0.317 nan 8.280 nan 0.000 0.589 231 I N 1.391 122.013 120.570 0.087 0.000 2.752 231 I HA 0.141 4.311 4.170 0.000 0.000 0.295 231 I C -1.024 175.114 176.117 0.034 0.000 1.219 231 I CA -0.600 60.736 61.300 0.061 0.000 1.030 231 I CB 1.983 40.029 38.000 0.078 0.000 1.259 231 I HN 0.148 nan 8.210 nan 0.000 0.423 232 E N 5.016 125.231 120.200 0.026 0.000 2.459 232 E HA 0.448 4.798 4.350 0.000 0.000 0.275 232 E C -1.569 175.041 176.600 0.016 0.000 0.987 232 E CA -0.915 55.496 56.400 0.017 0.000 0.828 232 E CB 1.836 31.541 29.700 0.009 0.000 1.428 232 E HN 0.499 nan 8.360 nan 0.000 0.457 233 Q N 1.243 121.051 119.800 0.013 0.000 3.429 233 Q HA 0.198 4.538 4.340 0.000 0.000 0.237 233 Q C -1.250 174.755 176.000 0.008 0.000 0.932 233 Q CA -0.678 55.132 55.803 0.012 0.000 0.731 233 Q CB 0.780 29.526 28.738 0.014 0.000 1.383 233 Q HN 0.215 nan 8.270 nan 0.000 0.446 234 K N 1.740 122.143 120.400 0.006 0.000 2.368 234 K HA 0.452 4.772 4.320 0.000 0.000 0.282 234 K C 0.398 177.000 176.600 0.004 0.000 1.035 234 K CA 0.855 57.144 56.287 0.004 0.000 0.973 234 K CB 0.840 33.342 32.500 0.002 0.000 0.957 234 K HN 0.783 nan 8.250 nan 0.000 0.474 235 A N 0.000 122.823 122.820 0.004 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.040 52.037 0.005 0.000 0.836 235 A CB 0.000 19.002 19.000 0.004 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486