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 1uq5_1_A DATA FIRST_RESID 5 DATA SEQUENCE QYPIINFTTA GATVQSYTNF IRAVRGRLTT GADVRHEIPV LPNRVGLPIN DATA SEQUENCE QRFILVELSN HAELSVTLAL DVTNAYVVGY RAGNSAYFFH PDNQEDAEAI DATA SEQUENCE THLFTDVQNR YTFAFGGAYD RLEQLAGNLR ENIELGNGPL EEAISALYYY DATA SEQUENCE STGGTQLPTL ARSFIICIQM ISEAARFQYI EGEMRTRIRY NRRSAPDPSV DATA SEQUENCE ITLENSWGRL STAIQESNQG AFASPIQLQR RNGSKFSVYD VSILIPIIAL DATA SEQUENCE MVYRCAPPPS SQF 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.956 176.000 -0.073 0.000 1.003 5 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 5 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 6 Y N 1.151 121.485 120.300 0.057 0.000 2.550 6 Y HA 0.140 4.690 4.550 -0.000 0.000 0.343 6 Y C -1.564 174.379 175.900 0.071 0.000 1.245 6 Y CA -0.600 57.541 58.100 0.069 0.000 1.462 6 Y CB -0.404 38.108 38.460 0.085 0.000 1.340 6 Y HN 0.268 nan 8.280 nan 0.000 0.604 7 P HA 0.072 nan 4.420 nan 0.000 0.266 7 P C -0.719 176.684 177.300 0.171 0.000 1.195 7 P CA 0.478 63.677 63.100 0.165 0.000 0.768 7 P CB 0.382 32.163 31.700 0.134 0.000 0.838 8 I N 3.467 124.127 120.570 0.151 0.000 2.474 8 I HA 0.395 4.565 4.170 -0.000 0.000 0.294 8 I C -0.115 176.098 176.117 0.160 0.000 1.005 8 I CA -0.790 60.608 61.300 0.163 0.000 1.113 8 I CB 1.420 39.512 38.000 0.154 0.000 1.289 8 I HN 0.119 nan 8.210 nan 0.000 0.436 9 I N 5.781 126.470 120.570 0.199 0.000 2.465 9 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 9 I C -0.345 175.952 176.117 0.298 0.000 1.014 9 I CA -0.429 61.020 61.300 0.248 0.000 1.093 9 I CB 1.457 39.622 38.000 0.274 0.000 1.267 9 I HN 0.439 nan 8.210 nan 0.000 0.431 10 N N 5.368 124.215 118.700 0.245 0.000 2.473 10 N HA 0.541 5.281 4.740 -0.000 0.000 0.291 10 N C -1.312 174.268 175.510 0.116 0.000 1.083 10 N CA -0.330 52.813 53.050 0.155 0.000 0.951 10 N CB 2.341 40.882 38.487 0.091 0.000 1.164 10 N HN 0.427 nan 8.380 nan 0.000 0.480 11 F N 0.235 120.021 119.950 -0.273 0.000 2.608 11 F HA 0.365 4.892 4.527 -0.000 0.000 0.309 11 F C -0.663 174.974 175.800 -0.270 0.000 1.103 11 F CA -0.513 57.199 58.000 -0.481 0.000 0.954 11 F CB 2.042 40.210 39.000 -1.386 0.000 1.267 11 F HN 0.242 nan 8.300 nan 0.000 0.444 12 T N 2.024 115.906 114.554 -1.120 0.000 2.876 12 T HA 0.350 4.700 4.350 -0.000 0.000 0.289 12 T C 0.792 174.807 174.700 -1.141 0.000 1.014 12 T CA 0.201 61.790 62.100 -0.851 0.000 0.986 12 T CB 1.373 69.991 68.868 -0.417 0.000 1.021 12 T HN 0.816 nan 8.240 nan 0.000 0.458 13 T N 1.493 115.704 114.554 -0.572 0.000 3.055 13 T HA 0.270 4.620 4.350 -0.000 0.000 0.265 13 T C 0.985 175.557 174.700 -0.212 0.000 1.111 13 T CA 0.333 62.248 62.100 -0.308 0.000 1.118 13 T CB -0.198 68.617 68.868 -0.090 0.000 0.909 13 T HN 0.750 nan 8.240 nan 0.000 0.501 14 A N 1.064 123.764 122.820 -0.199 0.000 2.396 14 A HA 0.569 4.889 4.320 -0.000 0.000 0.279 14 A C 1.571 179.081 177.584 -0.123 0.000 1.165 14 A CA -0.018 51.964 52.037 -0.093 0.000 0.824 14 A CB -1.061 17.926 19.000 -0.021 0.000 1.100 14 A HN 1.303 nan 8.150 nan 0.000 0.516 15 G N 1.475 110.210 108.800 -0.109 0.000 2.225 15 G HA2 0.112 4.072 3.960 -0.000 0.000 0.267 15 G HA3 0.112 4.072 3.960 -0.000 0.000 0.267 15 G C 0.597 175.451 174.900 -0.075 0.000 1.024 15 G CA 0.543 45.590 45.100 -0.088 0.000 0.784 15 G HN 2.138 nan 8.290 nan 0.000 0.507 16 A N -0.189 122.579 122.820 -0.087 0.000 2.531 16 A HA 0.674 4.993 4.320 -0.000 0.000 0.236 16 A C 1.001 178.606 177.584 0.035 0.000 1.062 16 A CA 1.451 53.480 52.037 -0.013 0.000 0.760 16 A CB 0.300 19.332 19.000 0.054 0.000 0.995 16 A HN 1.940 nan 8.150 nan 0.000 0.501 17 T N -1.568 113.043 114.554 0.096 0.000 2.864 17 T HA 0.471 4.821 4.350 -0.000 0.000 0.289 17 T C 0.905 175.679 174.700 0.123 0.000 1.082 17 T CA -0.072 62.068 62.100 0.066 0.000 1.009 17 T CB 0.797 69.691 68.868 0.043 0.000 1.234 17 T HN 0.412 nan 8.240 nan 0.000 0.526 18 V N 0.910 120.862 119.914 0.064 0.000 2.287 18 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 18 V C 2.958 179.138 176.094 0.143 0.000 1.053 18 V CA 2.473 64.829 62.300 0.094 0.000 1.027 18 V CB -0.948 30.885 31.823 0.018 0.000 0.646 18 V HN 0.979 nan 8.190 nan 0.000 0.447 19 Q N 0.778 120.640 119.800 0.104 0.000 2.079 19 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 19 Q C 2.376 178.466 176.000 0.150 0.000 0.974 19 Q CA 2.187 58.051 55.803 0.101 0.000 0.840 19 Q CB -0.416 28.362 28.738 0.067 0.000 0.898 19 Q HN 0.789 nan 8.270 nan 0.000 0.430 20 S N -1.114 114.702 115.700 0.194 0.000 2.402 20 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 20 S C 1.934 176.796 174.600 0.436 0.000 1.021 20 S CA 0.899 59.260 58.200 0.267 0.000 0.974 20 S CB -0.753 62.581 63.200 0.224 0.000 0.800 20 S HN 0.561 nan 8.310 nan 0.000 0.484 21 Y N 2.872 123.349 120.300 0.295 0.000 2.263 21 Y HA 0.003 4.553 4.550 -0.000 0.000 0.292 21 Y C 2.478 178.434 175.900 0.094 0.000 1.130 21 Y CA 1.611 59.798 58.100 0.145 0.000 1.179 21 Y CB -0.938 37.564 38.460 0.070 0.000 0.998 21 Y HN 0.272 nan 8.280 nan 0.000 0.532 22 T N 0.583 115.176 114.554 0.066 0.000 2.720 22 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 22 T C 1.594 176.258 174.700 -0.060 0.000 1.037 22 T CA 1.951 64.019 62.100 -0.054 0.000 1.144 22 T CB -0.456 68.432 68.868 0.032 0.000 0.864 22 T HN 0.515 nan 8.240 nan 0.000 0.444 23 N N 0.281 119.008 118.700 0.045 0.000 2.084 23 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 23 N C 1.687 177.237 175.510 0.066 0.000 1.030 23 N CA 1.130 54.217 53.050 0.062 0.000 0.849 23 N CB -0.289 38.269 38.487 0.118 0.000 1.012 23 N HN 0.267 nan 8.380 nan 0.000 0.423 24 F N 2.352 122.260 119.950 -0.069 0.000 2.069 24 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 24 F C 1.986 177.652 175.800 -0.224 0.000 1.113 24 F CA 1.233 59.163 58.000 -0.116 0.000 1.214 24 F CB -0.328 38.566 39.000 -0.178 0.000 0.978 24 F HN -0.051 nan 8.300 nan 0.000 0.474 25 I N 0.765 120.936 120.570 -0.665 0.000 2.286 25 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 25 I C 2.589 178.459 176.117 -0.411 0.000 1.115 25 I CA 1.524 62.390 61.300 -0.722 0.000 1.392 25 I CB -1.413 36.181 38.000 -0.678 0.000 1.065 25 I HN 0.258 nan 8.210 nan 0.000 0.418 26 R N 1.245 121.592 120.500 -0.254 0.000 2.096 26 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 26 R C 2.330 178.554 176.300 -0.127 0.000 1.127 26 R CA 1.577 57.589 56.100 -0.146 0.000 0.968 26 R CB -0.101 30.150 30.300 -0.081 0.000 0.861 26 R HN 0.281 nan 8.270 nan 0.000 0.440 27 A N 0.323 123.070 122.820 -0.122 0.000 1.930 27 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 27 A C 2.236 179.752 177.584 -0.112 0.000 1.175 27 A CA 1.415 53.411 52.037 -0.069 0.000 0.627 27 A CB -0.456 18.550 19.000 0.011 0.000 0.815 27 A HN 0.219 nan 8.150 nan 0.000 0.443 28 V N 0.174 119.937 119.914 -0.252 0.000 2.261 28 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 28 V C 2.634 178.636 176.094 -0.153 0.000 1.047 28 V CA 2.357 64.509 62.300 -0.247 0.000 1.015 28 V CB -0.847 30.691 31.823 -0.475 0.000 0.642 28 V HN 0.546 nan 8.190 nan 0.000 0.446 29 R N 0.174 120.575 120.500 -0.164 0.000 2.105 29 R HA -0.136 4.203 4.340 -0.000 0.000 0.239 29 R C 2.412 178.680 176.300 -0.055 0.000 1.135 29 R CA 1.511 57.554 56.100 -0.095 0.000 0.967 29 R CB -0.840 29.406 30.300 -0.090 0.000 0.861 29 R HN 0.606 nan 8.270 nan 0.000 0.442 30 G N 0.599 109.369 108.800 -0.051 0.000 2.443 30 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.219 30 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.219 30 G C 1.433 176.328 174.900 -0.009 0.000 1.131 30 G CA 0.157 45.244 45.100 -0.022 0.000 0.775 30 G HN 0.123 nan 8.290 nan 0.000 0.547 31 R N -0.271 120.222 120.500 -0.011 0.000 2.246 31 R HA 0.284 4.624 4.340 -0.000 0.000 0.199 31 R C 2.352 178.657 176.300 0.008 0.000 0.984 31 R CA 0.004 56.110 56.100 0.010 0.000 1.015 31 R CB -0.422 29.894 30.300 0.026 0.000 0.930 31 R HN 0.379 nan 8.270 nan 0.000 0.475 32 L N 0.457 121.675 121.223 -0.007 0.000 2.131 32 L HA -0.018 4.322 4.340 -0.000 0.000 0.206 32 L C 1.002 177.876 176.870 0.007 0.000 1.087 32 L CA 1.081 55.921 54.840 0.000 0.000 0.767 32 L CB -0.179 41.876 42.059 -0.007 0.000 0.917 32 L HN 0.152 nan 8.230 nan 0.000 0.441 33 T N -5.464 109.093 114.554 0.006 0.000 2.907 33 T HA 0.326 4.676 4.350 -0.000 0.000 0.292 33 T C 0.541 175.246 174.700 0.009 0.000 1.043 33 T CA -0.075 62.033 62.100 0.014 0.000 1.003 33 T CB 1.911 70.791 68.868 0.020 0.000 1.084 33 T HN 0.093 nan 8.240 nan 0.000 0.483 34 T N -2.591 111.969 114.554 0.009 0.000 3.023 34 T HA 0.485 4.835 4.350 -0.000 0.000 0.253 34 T C 1.733 176.438 174.700 0.008 0.000 1.038 34 T CA 0.769 62.873 62.100 0.007 0.000 0.962 34 T CB -0.297 68.573 68.868 0.003 0.000 1.018 34 T HN 1.834 nan 8.240 nan 0.000 0.521 35 G N 0.892 109.698 108.800 0.011 0.000 2.258 35 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.233 35 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.233 35 G C 1.320 176.226 174.900 0.011 0.000 1.006 35 G CA 0.277 45.383 45.100 0.010 0.000 0.620 35 G HN 1.073 nan 8.290 nan 0.000 0.511 36 A N -0.328 122.500 122.820 0.012 0.000 1.972 36 A HA 0.311 4.631 4.320 -0.000 0.000 0.219 36 A C 1.111 178.707 177.584 0.020 0.000 1.169 36 A CA 2.212 54.257 52.037 0.013 0.000 0.635 36 A CB -0.040 18.966 19.000 0.011 0.000 0.810 36 A HN 0.662 nan 8.150 nan 0.000 0.446 37 D N -0.751 119.666 120.400 0.028 0.000 2.476 37 D HA 0.484 5.123 4.640 -0.000 0.000 0.251 37 D C -1.674 174.641 176.300 0.025 0.000 1.291 37 D CA -0.215 53.807 54.000 0.038 0.000 0.939 37 D CB 1.477 42.324 40.800 0.079 0.000 1.221 37 D HN -0.082 nan 8.370 nan 0.000 0.567 38 V N 4.934 124.852 119.914 0.007 0.000 2.567 38 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 38 V C -0.499 175.581 176.094 -0.024 0.000 1.047 38 V CA -0.861 61.439 62.300 0.001 0.000 0.880 38 V CB 1.827 33.651 31.823 0.001 0.000 1.009 38 V HN 0.369 nan 8.190 nan 0.000 0.429 39 R N 3.616 124.107 120.500 -0.015 0.000 2.437 39 R HA 0.509 4.848 4.340 -0.000 0.000 0.310 39 R C 0.070 176.368 176.300 -0.004 0.000 0.955 39 R CA -0.722 55.349 56.100 -0.050 0.000 0.851 39 R CB 0.818 31.125 30.300 0.013 0.000 1.161 39 R HN 0.922 nan 8.270 nan 0.000 0.446 40 H N 2.132 121.214 119.070 0.019 0.000 2.741 40 H HA -0.201 4.355 4.556 -0.000 0.000 0.305 40 H C -0.182 175.165 175.328 0.031 0.000 1.169 40 H CA 1.140 57.205 56.048 0.029 0.000 1.144 40 H CB -0.978 28.809 29.762 0.042 0.000 1.397 40 H HN 0.921 nan 8.280 nan 0.000 0.409 41 E N -2.366 117.857 120.200 0.038 0.000 4.028 41 E HA -0.218 4.132 4.350 -0.000 0.000 0.343 41 E C -0.088 176.545 176.600 0.054 0.000 0.700 41 E CA 1.111 57.538 56.400 0.045 0.000 1.288 41 E CB -0.781 28.956 29.700 0.060 0.000 1.677 41 E HN 0.538 nan 8.360 nan 0.000 0.424 42 I N 1.228 121.838 120.570 0.066 0.000 2.355 42 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 42 I C -2.401 173.740 176.117 0.040 0.000 0.999 42 I CA -2.243 59.093 61.300 0.061 0.000 1.163 42 I CB 1.309 39.356 38.000 0.079 0.000 1.316 42 I HN -0.252 nan 8.210 nan 0.000 0.454 43 P HA 0.109 nan 4.420 nan 0.000 0.271 43 P C -0.803 176.520 177.300 0.039 0.000 1.218 43 P CA -0.141 62.979 63.100 0.033 0.000 0.780 43 P CB 0.782 32.501 31.700 0.031 0.000 0.901 44 V N 3.712 123.652 119.914 0.044 0.000 2.513 44 V HA 0.282 4.402 4.120 -0.000 0.000 0.299 44 V C 0.609 176.754 176.094 0.086 0.000 1.035 44 V CA -0.797 61.539 62.300 0.060 0.000 0.889 44 V CB 1.237 33.099 31.823 0.066 0.000 0.988 44 V HN 0.389 nan 8.190 nan 0.000 0.440 45 L N 4.883 126.170 121.223 0.106 0.000 2.476 45 L HA 0.272 4.612 4.340 -0.000 0.000 0.264 45 L C -2.073 174.847 176.870 0.083 0.000 1.224 45 L CA -1.373 53.526 54.840 0.098 0.000 0.821 45 L CB 0.303 42.445 42.059 0.138 0.000 1.101 45 L HN 0.420 nan 8.230 nan 0.000 0.488 46 P HA 0.018 nan 4.420 nan 0.000 0.271 46 P C -0.854 176.377 177.300 -0.116 0.000 1.218 46 P CA -0.321 62.749 63.100 -0.049 0.000 0.780 46 P CB 0.335 31.994 31.700 -0.069 0.000 0.901 47 N N 2.191 120.692 118.700 -0.331 0.000 2.454 47 N HA -0.042 4.698 4.740 -0.000 0.000 0.260 47 N C 1.450 176.786 175.510 -0.291 0.000 1.218 47 N CA 0.044 52.760 53.050 -0.557 0.000 0.904 47 N CB 0.444 38.273 38.487 -1.097 0.000 1.065 47 N HN 0.323 nan 8.380 nan 0.000 0.462 48 R N 1.935 122.316 120.500 -0.199 0.000 2.120 48 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 48 R C 0.118 176.326 176.300 -0.153 0.000 1.123 48 R CA 0.560 56.571 56.100 -0.148 0.000 0.975 48 R CB -0.512 29.730 30.300 -0.097 0.000 0.866 48 R HN 0.240 nan 8.270 nan 0.000 0.446 49 V N 2.409 122.220 119.914 -0.171 0.000 2.485 49 V HA 0.203 4.323 4.120 -0.000 0.000 0.287 49 V C 1.338 177.350 176.094 -0.136 0.000 1.022 49 V CA 1.274 63.495 62.300 -0.132 0.000 1.067 49 V CB 0.647 32.398 31.823 -0.120 0.000 0.967 49 V HN 0.789 nan 8.190 nan 0.000 0.479 50 G N 4.333 113.071 108.800 -0.105 0.000 2.179 50 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 50 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 50 G C -0.026 174.812 174.900 -0.103 0.000 0.977 50 G CA 0.238 45.281 45.100 -0.095 0.000 0.641 50 G HN 0.766 nan 8.290 nan 0.000 0.533 51 L N 2.445 123.594 121.223 -0.124 0.000 2.418 51 L HA 0.582 4.921 4.340 -0.000 0.000 0.274 51 L C -1.492 175.307 176.870 -0.119 0.000 1.135 51 L CA -1.644 53.120 54.840 -0.127 0.000 0.870 51 L CB 0.217 42.184 42.059 -0.153 0.000 1.154 51 L HN -0.018 nan 8.230 nan 0.000 0.462 52 P HA 0.072 nan 4.420 nan 0.000 0.271 52 P C 0.763 178.000 177.300 -0.106 0.000 1.218 52 P CA -0.294 62.753 63.100 -0.090 0.000 0.780 52 P CB 0.647 32.310 31.700 -0.062 0.000 0.901 53 I N 2.963 123.453 120.570 -0.133 0.000 2.335 53 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 53 I C 1.634 177.753 176.117 0.004 0.000 1.129 53 I CA 1.494 62.696 61.300 -0.163 0.000 1.402 53 I CB -0.639 37.135 38.000 -0.376 0.000 1.069 53 I HN 0.378 nan 8.210 nan 0.000 0.424 54 N N 0.350 119.052 118.700 0.003 0.000 2.573 54 N HA -0.195 4.545 4.740 -0.000 0.000 0.187 54 N C 1.167 176.771 175.510 0.157 0.000 1.107 54 N CA 0.975 54.050 53.050 0.041 0.000 0.918 54 N CB -0.408 38.051 38.487 -0.047 0.000 0.966 54 N HN 0.594 nan 8.380 nan 0.000 0.448 55 Q N -0.823 119.034 119.800 0.095 0.000 2.159 55 Q HA 0.237 4.577 4.340 -0.000 0.000 0.217 55 Q C 1.026 177.003 176.000 -0.039 0.000 0.818 55 Q CA -0.315 55.521 55.803 0.055 0.000 1.008 55 Q CB 0.773 29.503 28.738 -0.013 0.000 1.148 55 Q HN 0.093 nan 8.270 nan 0.000 0.491 56 R N -0.144 120.274 120.500 -0.138 0.000 2.223 56 R HA 0.150 4.490 4.340 -0.000 0.000 0.198 56 R C -0.549 175.257 176.300 -0.823 0.000 0.984 56 R CA 0.860 56.626 56.100 -0.556 0.000 1.018 56 R CB 0.477 30.261 30.300 -0.860 0.000 0.945 56 R HN -0.062 nan 8.270 nan 0.000 0.479 57 F N -0.237 119.446 119.950 -0.445 0.000 2.603 57 F HA 0.481 5.008 4.527 -0.000 0.000 0.317 57 F C 0.080 175.656 175.800 -0.374 0.000 1.066 57 F CA -1.488 56.185 58.000 -0.544 0.000 0.941 57 F CB 1.557 39.979 39.000 -0.963 0.000 1.291 57 F HN -0.147 nan 8.300 nan 0.000 0.472 58 I N -0.339 120.250 120.570 0.033 0.000 3.042 58 I HA 0.745 4.914 4.170 -0.000 0.000 0.310 58 I C -1.842 174.331 176.117 0.093 0.000 1.117 58 I CA -1.064 60.284 61.300 0.080 0.000 1.003 58 I CB 2.602 40.652 38.000 0.083 0.000 1.228 58 I HN 0.378 nan 8.210 nan 0.000 0.443 59 L N 3.737 125.046 121.223 0.143 0.000 2.346 59 L HA 0.646 4.986 4.340 -0.000 0.000 0.276 59 L C -0.906 176.092 176.870 0.214 0.000 1.006 59 L CA -1.103 53.846 54.840 0.182 0.000 0.817 59 L CB 2.150 44.340 42.059 0.218 0.000 1.272 59 L HN 0.387 nan 8.230 nan 0.000 0.421 60 V N 2.221 122.280 119.914 0.242 0.000 2.350 60 V HA 0.212 4.331 4.120 -0.000 0.000 0.285 60 V C -0.084 176.157 176.094 0.246 0.000 1.014 60 V CA -0.517 61.956 62.300 0.287 0.000 0.831 60 V CB 1.590 33.617 31.823 0.341 0.000 1.000 60 V HN 0.731 nan 8.190 nan 0.000 0.433 61 E N 5.543 125.870 120.200 0.211 0.000 2.089 61 E HA 0.453 4.803 4.350 -0.000 0.000 0.284 61 E C -1.130 175.528 176.600 0.097 0.000 1.023 61 E CA -0.420 56.070 56.400 0.149 0.000 0.819 61 E CB 0.741 30.518 29.700 0.128 0.000 1.076 61 E HN 0.610 nan 8.360 nan 0.000 0.396 62 L N 3.651 124.923 121.223 0.080 0.000 2.282 62 L HA 0.407 4.747 4.340 -0.000 0.000 0.288 62 L C -0.186 176.675 176.870 -0.015 0.000 1.033 62 L CA -0.579 54.282 54.840 0.035 0.000 0.807 62 L CB 1.746 43.848 42.059 0.072 0.000 1.209 62 L HN 0.476 nan 8.230 nan 0.000 0.423 63 S N 2.004 117.654 115.700 -0.083 0.000 2.648 63 S HA 0.666 5.136 4.470 -0.000 0.000 0.305 63 S C -0.780 173.738 174.600 -0.136 0.000 1.094 63 S CA -0.844 57.291 58.200 -0.108 0.000 0.983 63 S CB 2.021 65.152 63.200 -0.115 0.000 1.101 63 S HN 0.780 nan 8.310 nan 0.000 0.514 64 N N -0.638 117.988 118.700 -0.123 0.000 2.697 64 N HA 0.284 5.024 4.740 -0.000 0.000 0.272 64 N C 0.003 175.476 175.510 -0.062 0.000 1.381 64 N CA -0.743 52.253 53.050 -0.091 0.000 0.797 64 N CB -0.018 38.431 38.487 -0.064 0.000 1.523 64 N HN 0.638 nan 8.380 nan 0.000 0.518 65 H N -0.107 118.897 119.070 -0.110 0.000 2.456 65 H HA 0.222 4.778 4.556 -0.000 0.000 0.296 65 H C 1.292 176.571 175.328 -0.082 0.000 1.079 65 H CA 1.955 57.949 56.048 -0.092 0.000 1.322 65 H CB -0.209 29.507 29.762 -0.075 0.000 1.388 65 H HN 0.688 nan 8.280 nan 0.000 0.538 66 A N 0.255 122.962 122.820 -0.189 0.000 2.255 66 A HA 0.015 4.335 4.320 -0.000 0.000 0.206 66 A C 0.633 178.075 177.584 -0.236 0.000 1.193 66 A CA 0.793 52.695 52.037 -0.226 0.000 0.794 66 A CB -0.250 18.684 19.000 -0.111 0.000 0.794 66 A HN 0.529 nan 8.150 nan 0.000 0.481 67 E N -1.507 118.555 120.200 -0.230 0.000 2.513 67 E HA -0.178 4.172 4.350 -0.000 0.000 0.257 67 E C -0.594 175.854 176.600 -0.254 0.000 1.098 67 E CA 0.770 57.048 56.400 -0.204 0.000 0.752 67 E CB -1.963 27.629 29.700 -0.180 0.000 1.324 67 E HN 0.692 nan 8.360 nan 0.000 0.403 68 L N -0.356 120.680 121.223 -0.312 0.000 2.334 68 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 68 L C 0.548 177.263 176.870 -0.259 0.000 1.020 68 L CA -0.683 53.861 54.840 -0.494 0.000 0.812 68 L CB 1.966 43.581 42.059 -0.741 0.000 1.264 68 L HN -0.145 nan 8.230 nan 0.000 0.439 69 S N 0.642 116.246 115.700 -0.161 0.000 2.549 69 S HA 0.742 5.212 4.470 -0.000 0.000 0.280 69 S C -0.815 173.851 174.600 0.110 0.000 1.109 69 S CA -0.672 57.522 58.200 -0.010 0.000 0.905 69 S CB 2.510 65.714 63.200 0.006 0.000 1.081 69 S HN 0.458 nan 8.310 nan 0.000 0.477 70 V N -0.310 119.664 119.914 0.099 0.000 3.040 70 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 70 V C -0.701 175.473 176.094 0.132 0.000 1.115 70 V CA -0.628 61.761 62.300 0.147 0.000 0.998 70 V CB 1.875 33.791 31.823 0.155 0.000 1.042 70 V HN 0.714 nan 8.190 nan 0.000 0.433 71 T N 4.613 119.250 114.554 0.138 0.000 2.791 71 T HA 0.623 4.972 4.350 -0.000 0.000 0.288 71 T C -0.286 174.586 174.700 0.286 0.000 0.999 71 T CA -0.250 61.966 62.100 0.193 0.000 0.952 71 T CB 0.722 69.711 68.868 0.202 0.000 0.938 71 T HN 0.647 nan 8.240 nan 0.000 0.444 72 L N 2.550 123.949 121.223 0.294 0.000 2.350 72 L HA 0.717 5.057 4.340 -0.000 0.000 0.275 72 L C 0.556 177.616 176.870 0.317 0.000 1.099 72 L CA -0.985 54.040 54.840 0.309 0.000 0.808 72 L CB 0.855 43.050 42.059 0.228 0.000 1.149 72 L HN 0.609 nan 8.230 nan 0.000 0.442 73 A N 3.912 126.900 122.820 0.280 0.000 2.288 73 A HA 0.744 5.064 4.320 -0.000 0.000 0.320 73 A C -0.867 176.788 177.584 0.119 0.000 1.217 73 A CA -0.448 51.646 52.037 0.095 0.000 0.840 73 A CB 0.794 19.689 19.000 -0.174 0.000 1.179 73 A HN 0.484 nan 8.150 nan 0.000 0.504 74 L N 2.082 123.389 121.223 0.140 0.000 2.329 74 L HA 0.380 4.720 4.340 -0.000 0.000 0.279 74 L C 0.021 177.059 176.870 0.279 0.000 1.014 74 L CA -0.322 54.626 54.840 0.180 0.000 0.814 74 L CB 1.721 43.847 42.059 0.111 0.000 1.257 74 L HN 0.704 nan 8.230 nan 0.000 0.424 75 D N 1.292 121.874 120.400 0.303 0.000 2.348 75 D HA 0.062 4.702 4.640 -0.000 0.000 0.253 75 D C 1.109 177.442 176.300 0.054 0.000 1.161 75 D CA -0.098 54.015 54.000 0.188 0.000 0.876 75 D CB 1.744 42.669 40.800 0.209 0.000 1.160 75 D HN 0.381 nan 8.370 nan 0.000 0.459 76 V N 2.042 121.920 119.914 -0.060 0.000 2.970 76 V HA -0.126 3.994 4.120 -0.000 0.000 0.260 76 V C 1.866 177.962 176.094 0.004 0.000 1.100 76 V CA 1.879 64.163 62.300 -0.027 0.000 1.122 76 V CB -1.269 30.518 31.823 -0.060 0.000 0.721 76 V HN 0.683 nan 8.190 nan 0.000 0.483 77 T N -0.661 113.885 114.554 -0.012 0.000 3.055 77 T HA -0.011 4.338 4.350 -0.000 0.000 0.265 77 T C 1.257 176.037 174.700 0.134 0.000 1.111 77 T CA 1.288 63.404 62.100 0.027 0.000 1.118 77 T CB -0.485 68.370 68.868 -0.022 0.000 0.909 77 T HN 0.728 nan 8.240 nan 0.000 0.501 78 N N 0.137 118.942 118.700 0.175 0.000 2.082 78 N HA 0.434 5.174 4.740 -0.000 0.000 0.228 78 N C 0.976 176.605 175.510 0.199 0.000 1.341 78 N CA 0.305 53.546 53.050 0.319 0.000 0.873 78 N CB 0.130 38.790 38.487 0.288 0.000 1.137 78 N HN 0.474 nan 8.380 nan 0.000 0.505 79 A N -1.101 121.794 122.820 0.124 0.000 2.979 79 A HA -0.276 4.044 4.320 -0.000 0.000 0.260 79 A C -0.288 177.345 177.584 0.083 0.000 1.282 79 A CA 1.148 53.212 52.037 0.046 0.000 0.971 79 A CB -2.726 16.234 19.000 -0.067 0.000 1.124 79 A HN 0.595 nan 8.150 nan 0.000 0.826 80 Y N -0.729 119.571 120.300 0.001 0.000 2.376 80 Y HA 0.511 5.061 4.550 -0.000 0.000 0.325 80 Y C 0.641 176.602 175.900 0.101 0.000 1.199 80 Y CA -0.138 57.969 58.100 0.010 0.000 1.206 80 Y CB 1.373 39.824 38.460 -0.014 0.000 1.229 80 Y HN 0.253 nan 8.280 nan 0.000 0.480 81 V N 6.037 125.869 119.914 -0.137 0.000 2.529 81 V HA -0.009 4.111 4.120 -0.000 0.000 0.292 81 V C 0.761 177.064 176.094 0.349 0.000 1.028 81 V CA 0.628 62.980 62.300 0.087 0.000 1.074 81 V CB 0.452 32.287 31.823 0.020 0.000 0.958 81 V HN 0.797 nan 8.190 nan 0.000 0.481 82 V N 1.982 122.091 119.914 0.324 0.000 3.661 82 V HA 0.767 4.887 4.120 -0.000 0.000 0.271 82 V C 0.717 176.965 176.094 0.257 0.000 1.315 82 V CA 0.912 63.450 62.300 0.397 0.000 1.072 82 V CB -0.052 31.965 31.823 0.323 0.000 0.830 82 V HN 1.096 nan 8.190 nan 0.000 0.443 83 G N -0.165 108.692 108.800 0.094 0.000 2.315 83 G HA2 0.500 4.460 3.960 -0.000 0.000 0.294 83 G HA3 0.500 4.460 3.960 -0.000 0.000 0.294 83 G C -1.724 173.247 174.900 0.118 0.000 1.300 83 G CA -0.132 44.897 45.100 -0.117 0.000 0.843 83 G HN 1.198 nan 8.290 nan 0.000 0.527 84 Y N -1.213 118.984 120.300 -0.171 0.000 2.609 84 Y HA 0.876 5.426 4.550 -0.000 0.000 0.336 84 Y C -0.835 174.815 175.900 -0.417 0.000 1.129 84 Y CA -1.480 56.567 58.100 -0.088 0.000 1.040 84 Y CB 1.556 40.044 38.460 0.047 0.000 1.310 84 Y HN 0.752 nan 8.280 nan 0.000 0.460 85 R N 2.283 122.382 120.500 -0.669 0.000 2.637 85 R HA 0.909 5.249 4.340 -0.000 0.000 0.291 85 R C -1.702 174.443 176.300 -0.258 0.000 0.963 85 R CA -0.874 54.719 56.100 -0.844 0.000 0.901 85 R CB 1.698 31.138 30.300 -1.432 0.000 1.160 85 R HN 1.101 nan 8.270 nan 0.000 0.457 86 A N 3.178 125.868 122.820 -0.215 0.000 2.410 86 A HA 0.588 4.908 4.320 -0.000 0.000 0.289 86 A C 0.419 177.902 177.584 -0.169 0.000 1.200 86 A CA 0.045 52.040 52.037 -0.069 0.000 0.751 86 A CB 0.977 19.997 19.000 0.034 0.000 1.161 86 A HN 1.102 nan 8.150 nan 0.000 0.459 87 G N 2.418 111.151 108.800 -0.111 0.000 2.591 87 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.298 87 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.298 87 G C 0.777 175.603 174.900 -0.125 0.000 1.195 87 G CA 0.716 45.760 45.100 -0.094 0.000 0.989 87 G HN 0.952 nan 8.290 nan 0.000 0.551 88 N N 1.776 120.408 118.700 -0.115 0.000 2.313 88 N HA 0.366 5.106 4.740 -0.000 0.000 0.207 88 N C -0.307 175.114 175.510 -0.149 0.000 1.141 88 N CA 0.879 53.862 53.050 -0.112 0.000 0.830 88 N CB -0.010 38.433 38.487 -0.074 0.000 1.008 88 N HN 0.459 nan 8.380 nan 0.000 0.481 89 S N -0.683 114.899 115.700 -0.197 0.000 2.536 89 S HA 0.814 5.284 4.470 -0.000 0.000 0.287 89 S C -1.001 173.306 174.600 -0.488 0.000 1.101 89 S CA -0.751 57.285 58.200 -0.273 0.000 0.950 89 S CB 2.170 65.307 63.200 -0.105 0.000 1.056 89 S HN 0.221 nan 8.310 nan 0.000 0.481 90 A N 2.157 124.575 122.820 -0.670 0.000 2.401 90 A HA 0.876 5.196 4.320 -0.000 0.000 0.310 90 A C -1.948 174.978 177.584 -1.096 0.000 1.075 90 A CA -0.547 50.983 52.037 -0.845 0.000 0.746 90 A CB 0.869 19.495 19.000 -0.623 0.000 1.277 90 A HN 0.736 nan 8.150 nan 0.000 0.425 91 Y N -0.026 119.667 120.300 -1.012 0.000 2.442 91 Y HA 0.656 5.206 4.550 -0.000 0.000 0.344 91 Y C -0.985 174.271 175.900 -1.073 0.000 0.976 91 Y CA -0.512 57.027 58.100 -0.935 0.000 1.040 91 Y CB 2.183 40.099 38.460 -0.906 0.000 1.228 91 Y HN 0.583 nan 8.280 nan 0.000 0.451 92 F N 2.368 122.107 119.950 -0.351 0.000 2.520 92 F HA 0.520 5.046 4.527 -0.000 0.000 0.322 92 F C -0.533 175.202 175.800 -0.109 0.000 1.103 92 F CA -1.245 56.634 58.000 -0.201 0.000 0.926 92 F CB 0.915 39.853 39.000 -0.104 0.000 1.154 92 F HN 0.243 nan 8.300 nan 0.000 0.453 93 F N 1.542 121.668 119.950 0.294 0.000 2.589 93 F HA -0.003 4.524 4.527 -0.000 0.000 0.352 93 F C 1.315 177.232 175.800 0.196 0.000 1.168 93 F CA -0.095 58.040 58.000 0.225 0.000 1.353 93 F CB 0.034 39.126 39.000 0.154 0.000 1.116 93 F HN 0.446 nan 8.300 nan 0.000 0.608 94 H N 3.916 123.162 119.070 0.292 0.000 3.107 94 H HA 0.057 4.613 4.556 -0.000 0.000 0.301 94 H C -2.205 173.222 175.328 0.164 0.000 0.981 94 H CA -1.368 54.789 56.048 0.181 0.000 1.443 94 H CB 0.498 30.349 29.762 0.149 0.000 1.479 94 H HN 0.223 nan 8.280 nan 0.000 0.564 95 P HA 0.015 nan 4.420 nan 0.000 0.274 95 P C 0.234 177.339 177.300 -0.325 0.000 1.231 95 P CA -0.331 62.639 63.100 -0.217 0.000 0.790 95 P CB 0.806 32.418 31.700 -0.148 0.000 0.951 96 D N 0.298 120.624 120.400 -0.123 0.000 2.277 96 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 96 D C 0.426 176.689 176.300 -0.062 0.000 0.962 96 D CA 1.355 55.312 54.000 -0.071 0.000 0.865 96 D CB -0.103 40.682 40.800 -0.024 0.000 0.939 96 D HN 0.562 nan 8.370 nan 0.000 0.510 97 N N -1.744 116.916 118.700 -0.067 0.000 3.046 97 N HA 0.034 4.774 4.740 -0.000 0.000 0.243 97 N C 0.194 175.681 175.510 -0.037 0.000 1.452 97 N CA -0.570 52.456 53.050 -0.039 0.000 0.882 97 N CB 0.893 39.368 38.487 -0.020 0.000 1.425 97 N HN -0.440 nan 8.380 nan 0.000 0.517 98 Q N 0.210 119.997 119.800 -0.022 0.000 2.124 98 Q HA -0.061 4.278 4.340 -0.000 0.000 0.202 98 Q C 0.650 176.641 176.000 -0.014 0.000 0.977 98 Q CA 1.600 57.393 55.803 -0.017 0.000 0.850 98 Q CB -0.168 28.565 28.738 -0.008 0.000 0.901 98 Q HN 0.739 nan 8.270 nan 0.000 0.429 99 E N 0.579 120.771 120.200 -0.013 0.000 2.106 99 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 99 E C 1.385 177.984 176.600 -0.002 0.000 0.984 99 E CA 0.931 57.324 56.400 -0.011 0.000 0.806 99 E CB 0.072 29.759 29.700 -0.021 0.000 0.750 99 E HN 0.316 nan 8.360 nan 0.000 0.458 100 D N 0.499 120.898 120.400 -0.002 0.000 2.183 100 D HA -0.065 4.574 4.640 -0.000 0.000 0.203 100 D C 1.834 178.141 176.300 0.013 0.000 0.969 100 D CA 1.021 55.036 54.000 0.024 0.000 0.842 100 D CB -0.162 40.651 40.800 0.023 0.000 0.957 100 D HN 0.131 nan 8.370 nan 0.000 0.484 101 A N 0.921 123.725 122.820 -0.026 0.000 1.933 101 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 101 A C 2.103 179.660 177.584 -0.045 0.000 1.175 101 A CA 1.371 53.374 52.037 -0.057 0.000 0.628 101 A CB -0.359 18.607 19.000 -0.057 0.000 0.814 101 A HN 0.080 nan 8.150 nan 0.000 0.444 102 E N 0.415 120.615 120.200 0.000 0.000 2.106 102 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 102 E C 2.167 178.850 176.600 0.139 0.000 0.984 102 E CA 1.168 57.594 56.400 0.044 0.000 0.806 102 E CB -0.309 29.422 29.700 0.051 0.000 0.750 102 E HN 0.459 nan 8.360 nan 0.000 0.458 103 A N 1.705 124.602 122.820 0.128 0.000 1.933 103 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 103 A C 2.292 180.077 177.584 0.335 0.000 1.175 103 A CA 1.519 53.699 52.037 0.239 0.000 0.628 103 A CB -0.874 18.233 19.000 0.179 0.000 0.814 103 A HN 0.469 nan 8.150 nan 0.000 0.444 104 I N -1.739 118.864 120.570 0.054 0.000 3.001 104 I HA -0.072 4.098 4.170 -0.000 0.000 0.268 104 I C 1.952 177.822 176.117 -0.412 0.000 1.267 104 I CA 1.551 62.662 61.300 -0.315 0.000 1.472 104 I CB -0.924 36.719 38.000 -0.594 0.000 1.089 104 I HN 0.274 nan 8.210 nan 0.000 0.468 105 T N -2.439 112.003 114.554 -0.185 0.000 3.051 105 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 105 T C 1.484 176.057 174.700 -0.211 0.000 1.127 105 T CA 1.007 62.972 62.100 -0.225 0.000 1.107 105 T CB -0.805 67.938 68.868 -0.207 0.000 0.898 105 T HN 0.563 nan 8.240 nan 0.000 0.517 106 H N 0.007 119.053 119.070 -0.040 0.000 2.539 106 H HA 0.396 4.952 4.556 -0.000 0.000 0.269 106 H C 0.283 175.655 175.328 0.072 0.000 0.980 106 H CA -0.118 55.970 56.048 0.067 0.000 1.152 106 H CB 0.369 30.264 29.762 0.223 0.000 1.407 106 H HN 0.360 nan 8.280 nan 0.000 0.564 107 L N 0.799 122.000 121.223 -0.037 0.000 2.322 107 L HA 0.128 4.468 4.340 -0.000 0.000 0.279 107 L C -0.151 176.686 176.870 -0.055 0.000 1.036 107 L CA -0.691 54.001 54.840 -0.248 0.000 0.807 107 L CB 0.854 42.566 42.059 -0.578 0.000 1.226 107 L HN 0.055 nan 8.230 nan 0.000 0.433 108 F N 0.361 120.386 119.950 0.126 0.000 3.027 108 F HA -0.246 4.281 4.527 -0.000 0.000 0.276 108 F C 1.718 177.538 175.800 0.032 0.000 0.967 108 F CA 0.931 58.973 58.000 0.069 0.000 0.929 108 F CB -2.394 36.634 39.000 0.046 0.000 0.873 108 F HN 0.689 nan 8.300 nan 0.000 0.787 109 T N -3.413 111.227 114.554 0.143 0.000 2.995 109 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 109 T C 1.308 176.026 174.700 0.030 0.000 1.091 109 T CA 1.235 63.364 62.100 0.049 0.000 1.128 109 T CB -0.087 68.778 68.868 -0.005 0.000 0.891 109 T HN 0.490 nan 8.240 nan 0.000 0.492 110 D N 0.886 121.315 120.400 0.049 0.000 2.340 110 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 110 D C 0.571 176.870 176.300 -0.001 0.000 1.081 110 D CA -0.475 53.534 54.000 0.015 0.000 0.842 110 D CB -0.549 40.261 40.800 0.017 0.000 0.934 110 D HN 0.358 nan 8.370 nan 0.000 0.511 111 V N 0.961 120.879 119.914 0.007 0.000 2.740 111 V HA -0.056 4.064 4.120 -0.000 0.000 0.303 111 V C 1.335 177.376 176.094 -0.088 0.000 1.054 111 V CA 0.241 62.511 62.300 -0.051 0.000 1.106 111 V CB 1.326 33.100 31.823 -0.081 0.000 0.957 111 V HN 0.075 nan 8.190 nan 0.000 0.486 112 Q N 3.434 123.172 119.800 -0.103 0.000 2.172 112 Q HA 0.055 4.395 4.340 -0.000 0.000 0.200 112 Q C -0.031 175.865 176.000 -0.173 0.000 0.964 112 Q CA 0.873 56.609 55.803 -0.112 0.000 0.855 112 Q CB 0.173 28.861 28.738 -0.082 0.000 0.918 112 Q HN 0.747 nan 8.270 nan 0.000 0.444 113 N N 0.903 119.460 118.700 -0.239 0.000 2.442 113 N HA 0.306 5.045 4.740 -0.000 0.000 0.274 113 N C -1.203 173.934 175.510 -0.621 0.000 1.002 113 N CA -0.169 52.622 53.050 -0.430 0.000 0.910 113 N CB 1.588 39.896 38.487 -0.299 0.000 1.244 113 N HN 0.009 nan 8.380 nan 0.000 0.492 114 R N 1.856 121.917 120.500 -0.732 0.000 2.494 114 R HA 0.494 4.834 4.340 -0.000 0.000 0.305 114 R C -1.122 174.713 176.300 -0.775 0.000 0.959 114 R CA -0.609 55.166 56.100 -0.540 0.000 0.864 114 R CB 1.430 31.616 30.300 -0.191 0.000 1.159 114 R HN 0.484 nan 8.270 nan 0.000 0.446 115 Y N -0.168 119.951 120.300 -0.300 0.000 2.477 115 Y HA 0.350 4.900 4.550 -0.000 0.000 0.347 115 Y C 0.024 175.832 175.900 -0.152 0.000 0.981 115 Y CA -0.869 57.077 58.100 -0.256 0.000 1.033 115 Y CB 2.667 40.897 38.460 -0.383 0.000 1.245 115 Y HN 0.393 nan 8.280 nan 0.000 0.455 116 T N 3.975 118.583 114.554 0.091 0.000 2.770 116 T HA 0.441 4.791 4.350 -0.000 0.000 0.283 116 T C -0.539 174.190 174.700 0.048 0.000 0.988 116 T CA -0.645 61.501 62.100 0.077 0.000 0.957 116 T CB -0.007 68.936 68.868 0.126 0.000 0.930 116 T HN 0.186 nan 8.240 nan 0.000 0.443 117 F N 1.531 121.504 119.950 0.037 0.000 2.545 117 F HA 0.337 4.864 4.527 -0.000 0.000 0.348 117 F C 1.532 177.259 175.800 -0.121 0.000 1.163 117 F CA -0.982 56.877 58.000 -0.235 0.000 1.331 117 F CB 0.306 38.711 39.000 -0.991 0.000 1.138 117 F HN 0.671 nan 8.300 nan 0.000 0.602 118 A N 2.710 125.609 122.820 0.132 0.000 2.238 118 A HA 0.173 4.493 4.320 -0.000 0.000 0.208 118 A C 0.085 177.705 177.584 0.061 0.000 1.177 118 A CA 0.084 52.161 52.037 0.066 0.000 0.804 118 A CB -1.196 17.870 19.000 0.110 0.000 0.823 118 A HN 0.527 nan 8.150 nan 0.000 0.482 119 F N -2.850 117.243 119.950 0.238 0.000 2.507 119 F HA 0.802 5.328 4.527 -0.000 0.000 0.327 119 F C 0.556 176.550 175.800 0.323 0.000 1.068 119 F CA -1.314 56.798 58.000 0.187 0.000 0.965 119 F CB 0.402 39.465 39.000 0.105 0.000 1.192 119 F HN -0.011 nan 8.300 nan 0.000 0.476 120 G N -0.300 108.730 108.800 0.384 0.000 2.543 120 G HA2 0.430 4.390 3.960 -0.000 0.000 0.290 120 G HA3 0.430 4.390 3.960 -0.000 0.000 0.290 120 G C 0.408 175.245 174.900 -0.105 0.000 1.310 120 G CA -0.664 44.553 45.100 0.194 0.000 1.025 120 G HN 1.141 nan 8.290 nan 0.000 0.502 121 G N -1.173 107.262 108.800 -0.608 0.000 3.393 121 G HA2 0.480 4.440 3.960 -0.000 0.000 0.255 121 G HA3 0.480 4.440 3.960 -0.000 0.000 0.255 121 G C 0.661 175.300 174.900 -0.436 0.000 1.097 121 G CA 0.811 45.188 45.100 -1.204 0.000 0.780 121 G HN 0.910 nan 8.290 nan 0.000 0.540 122 A N -0.201 122.453 122.820 -0.277 0.000 2.445 122 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 122 A C 0.872 178.389 177.584 -0.113 0.000 1.075 122 A CA -0.331 51.560 52.037 -0.243 0.000 0.777 122 A CB 0.384 19.295 19.000 -0.148 0.000 1.013 122 A HN 0.278 nan 8.150 nan 0.000 0.493 123 Y N 0.544 120.867 120.300 0.038 0.000 2.274 123 Y HA -0.169 4.380 4.550 -0.000 0.000 0.290 123 Y C 1.913 177.822 175.900 0.015 0.000 1.145 123 Y CA 1.872 59.997 58.100 0.043 0.000 1.203 123 Y CB -0.397 38.098 38.460 0.058 0.000 0.984 123 Y HN 0.717 nan 8.280 nan 0.000 0.533 124 D N -0.479 120.013 120.400 0.153 0.000 2.097 124 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 124 D C 2.322 178.656 176.300 0.055 0.000 0.989 124 D CA 1.136 55.190 54.000 0.090 0.000 0.827 124 D CB -0.158 40.679 40.800 0.062 0.000 0.966 124 D HN 0.066 nan 8.370 nan 0.000 0.456 125 R N 0.718 121.242 120.500 0.040 0.000 2.073 125 R HA -0.012 4.328 4.340 -0.000 0.000 0.234 125 R C 2.274 178.560 176.300 -0.022 0.000 1.134 125 R CA 1.128 57.237 56.100 0.014 0.000 0.952 125 R CB -0.865 29.459 30.300 0.040 0.000 0.850 125 R HN 0.202 nan 8.270 nan 0.000 0.433 126 L N 0.088 121.317 121.223 0.011 0.000 2.141 126 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 126 L C 2.273 179.152 176.870 0.015 0.000 1.094 126 L CA 1.567 56.413 54.840 0.009 0.000 0.763 126 L CB -0.454 41.675 42.059 0.116 0.000 0.908 126 L HN 0.319 nan 8.230 nan 0.000 0.437 127 E N -0.397 119.834 120.200 0.051 0.000 2.106 127 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 127 E C 2.163 178.757 176.600 -0.010 0.000 0.984 127 E CA 0.779 57.194 56.400 0.025 0.000 0.806 127 E CB -0.069 29.653 29.700 0.037 0.000 0.750 127 E HN 0.400 nan 8.360 nan 0.000 0.458 128 Q N 1.131 120.921 119.800 -0.016 0.000 2.030 128 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 128 Q C 2.303 178.265 176.000 -0.063 0.000 0.986 128 Q CA 1.407 57.191 55.803 -0.032 0.000 0.843 128 Q CB -0.212 28.509 28.738 -0.029 0.000 0.904 128 Q HN 0.332 nan 8.270 nan 0.000 0.420 129 L N 0.331 121.486 121.223 -0.113 0.000 2.042 129 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 129 L C 2.636 179.435 176.870 -0.119 0.000 1.076 129 L CA 1.305 56.043 54.840 -0.170 0.000 0.749 129 L CB -0.702 41.148 42.059 -0.349 0.000 0.893 129 L HN 0.230 nan 8.230 nan 0.000 0.432 130 A N -0.407 122.362 122.820 -0.084 0.000 2.066 130 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 130 A C 1.901 179.458 177.584 -0.044 0.000 1.157 130 A CA 1.095 53.097 52.037 -0.059 0.000 0.670 130 A CB -0.662 18.320 19.000 -0.031 0.000 0.804 130 A HN 0.581 nan 8.150 nan 0.000 0.453 131 G N -1.355 107.421 108.800 -0.039 0.000 2.143 131 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 131 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 131 G C -0.146 174.741 174.900 -0.022 0.000 0.991 131 G CA 0.421 45.504 45.100 -0.028 0.000 0.689 131 G HN 0.718 nan 8.290 nan 0.000 0.522 132 N N -1.349 117.340 118.700 -0.019 0.000 2.367 132 N HA 0.546 5.286 4.740 -0.000 0.000 0.278 132 N C -0.073 175.428 175.510 -0.015 0.000 1.117 132 N CA -1.037 52.003 53.050 -0.017 0.000 0.867 132 N CB 1.543 40.018 38.487 -0.019 0.000 1.649 132 N HN 0.140 nan 8.380 nan 0.000 0.479 133 L N 1.688 122.901 121.223 -0.018 0.000 2.464 133 L HA 0.274 4.614 4.340 -0.000 0.000 0.264 133 L C 1.895 178.741 176.870 -0.041 0.000 1.199 133 L CA -0.245 54.581 54.840 -0.025 0.000 0.818 133 L CB 0.492 42.536 42.059 -0.026 0.000 1.102 133 L HN 0.532 nan 8.230 nan 0.000 0.473 134 R N 0.916 121.372 120.500 -0.073 0.000 2.133 134 R HA -0.180 4.160 4.340 -0.000 0.000 0.247 134 R C 1.812 178.064 176.300 -0.080 0.000 1.151 134 R CA 1.761 57.795 56.100 -0.109 0.000 0.971 134 R CB -0.189 29.980 30.300 -0.218 0.000 0.866 134 R HN 0.686 nan 8.270 nan 0.000 0.447 135 E N 0.079 120.239 120.200 -0.066 0.000 2.409 135 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 135 E C 0.207 176.785 176.600 -0.037 0.000 1.024 135 E CA 1.064 57.435 56.400 -0.049 0.000 0.861 135 E CB -0.274 29.401 29.700 -0.041 0.000 0.788 135 E HN 0.522 nan 8.360 nan 0.000 0.521 136 N N 0.196 118.875 118.700 -0.034 0.000 2.235 136 N HA 0.283 5.023 4.740 -0.000 0.000 0.231 136 N C -0.614 174.881 175.510 -0.025 0.000 1.177 136 N CA -0.137 52.897 53.050 -0.027 0.000 0.874 136 N CB 0.876 39.350 38.487 -0.022 0.000 1.097 136 N HN 0.016 nan 8.380 nan 0.000 0.518 137 I N 1.238 121.790 120.570 -0.029 0.000 2.410 137 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 137 I C -0.205 175.898 176.117 -0.024 0.000 1.009 137 I CA -0.634 60.652 61.300 -0.024 0.000 1.111 137 I CB 1.552 39.539 38.000 -0.021 0.000 1.262 137 I HN 0.005 nan 8.210 nan 0.000 0.443 138 E N 6.293 126.481 120.200 -0.020 0.000 2.392 138 E HA 0.354 4.704 4.350 -0.000 0.000 0.264 138 E C -0.887 175.702 176.600 -0.018 0.000 1.024 138 E CA -0.074 56.315 56.400 -0.019 0.000 0.903 138 E CB 1.091 30.781 29.700 -0.017 0.000 0.963 138 E HN 0.415 nan 8.360 nan 0.000 0.432 139 L N 1.396 122.607 121.223 -0.021 0.000 2.319 139 L HA 0.793 5.133 4.340 -0.000 0.000 0.267 139 L C 0.490 177.342 176.870 -0.031 0.000 1.011 139 L CA -0.565 54.262 54.840 -0.021 0.000 0.818 139 L CB 1.927 43.972 42.059 -0.022 0.000 1.316 139 L HN 0.794 nan 8.230 nan 0.000 0.432 140 G N 0.761 109.537 108.800 -0.040 0.000 2.362 140 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.288 140 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.288 140 G C -0.390 174.483 174.900 -0.045 0.000 1.305 140 G CA -0.230 44.836 45.100 -0.056 0.000 0.910 140 G HN 0.533 nan 8.290 nan 0.000 0.518 141 N N -0.504 118.168 118.700 -0.046 0.000 2.270 141 N HA 0.039 4.779 4.740 -0.000 0.000 0.181 141 N C 2.323 177.826 175.510 -0.011 0.000 1.016 141 N CA 2.723 55.762 53.050 -0.019 0.000 0.870 141 N CB -0.264 38.208 38.487 -0.024 0.000 0.979 141 N HN 0.787 nan 8.380 nan 0.000 0.431 142 G N 0.475 109.264 108.800 -0.018 0.000 2.404 142 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.215 142 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.215 142 G C -0.681 174.215 174.900 -0.007 0.000 1.174 142 G CA 0.342 45.434 45.100 -0.014 0.000 0.780 142 G HN 0.334 nan 8.290 nan 0.000 0.537 143 P HA -0.105 nan 4.420 nan 0.000 0.215 143 P C 1.996 179.297 177.300 0.001 0.000 1.157 143 P CA 0.615 63.711 63.100 -0.006 0.000 0.874 143 P CB -0.055 31.640 31.700 -0.009 0.000 0.790 144 L N -0.003 121.227 121.223 0.012 0.000 2.093 144 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 144 L C 2.303 179.186 176.870 0.021 0.000 1.085 144 L CA 1.922 56.781 54.840 0.031 0.000 0.755 144 L CB -1.325 40.779 42.059 0.074 0.000 0.904 144 L HN -0.139 nan 8.230 nan 0.000 0.435 145 E N 0.088 120.296 120.200 0.013 0.000 2.058 145 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 145 E C 2.009 178.610 176.600 0.002 0.000 0.997 145 E CA 2.049 58.451 56.400 0.002 0.000 0.801 145 E CB -0.208 29.494 29.700 0.004 0.000 0.746 145 E HN 0.632 nan 8.360 nan 0.000 0.450 146 E N -0.281 119.922 120.200 0.004 0.000 2.106 146 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 146 E C 2.033 178.630 176.600 -0.006 0.000 0.984 146 E CA 0.981 57.385 56.400 0.007 0.000 0.806 146 E CB -0.208 29.493 29.700 0.002 0.000 0.750 146 E HN 0.425 nan 8.360 nan 0.000 0.458 147 A N 0.919 123.726 122.820 -0.022 0.000 1.930 147 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 147 A C 2.141 179.682 177.584 -0.073 0.000 1.175 147 A CA 0.862 52.864 52.037 -0.058 0.000 0.627 147 A CB -0.471 18.501 19.000 -0.046 0.000 0.815 147 A HN 0.123 nan 8.150 nan 0.000 0.443 148 I N -0.331 120.213 120.570 -0.043 0.000 2.179 148 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 148 I C 2.704 178.802 176.117 -0.031 0.000 1.088 148 I CA 1.548 62.821 61.300 -0.044 0.000 1.357 148 I CB -0.293 37.688 38.000 -0.032 0.000 1.051 148 I HN 0.214 nan 8.210 nan 0.000 0.409 149 S N 0.546 116.240 115.700 -0.009 0.000 2.368 149 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 149 S C 2.243 176.923 174.600 0.135 0.000 1.030 149 S CA 1.300 59.526 58.200 0.043 0.000 0.999 149 S CB -0.364 62.912 63.200 0.128 0.000 0.844 149 S HN 0.542 nan 8.310 nan 0.000 0.459 150 A N 1.119 123.985 122.820 0.077 0.000 1.902 150 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 150 A C 2.034 179.626 177.584 0.014 0.000 1.181 150 A CA 1.221 53.300 52.037 0.069 0.000 0.623 150 A CB -0.638 18.343 19.000 -0.033 0.000 0.818 150 A HN 0.388 nan 8.150 nan 0.000 0.443 151 L N -2.099 119.050 121.223 -0.124 0.000 2.083 151 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 151 L C 2.382 179.301 176.870 0.081 0.000 1.083 151 L CA 1.804 56.512 54.840 -0.220 0.000 0.752 151 L CB -0.883 40.815 42.059 -0.603 0.000 0.899 151 L HN 0.598 nan 8.230 nan 0.000 0.433 152 Y N -1.568 118.684 120.300 -0.080 0.000 2.242 152 Y HA -0.265 4.285 4.550 -0.000 0.000 0.291 152 Y C 1.779 177.584 175.900 -0.157 0.000 1.137 152 Y CA 1.509 59.522 58.100 -0.145 0.000 1.181 152 Y CB -0.105 38.122 38.460 -0.389 0.000 0.989 152 Y HN 0.157 nan 8.280 nan 0.000 0.527 153 Y N -1.573 118.844 120.300 0.194 0.000 2.466 153 Y HA -0.015 4.535 4.550 -0.000 0.000 0.272 153 Y C 1.696 177.637 175.900 0.068 0.000 1.169 153 Y CA -0.298 57.866 58.100 0.106 0.000 1.285 153 Y CB -0.960 37.582 38.460 0.137 0.000 1.078 153 Y HN 0.259 nan 8.280 nan 0.000 0.523 154 Y N 1.085 121.429 120.300 0.073 0.000 2.181 154 Y HA -0.296 4.254 4.550 -0.000 0.000 0.288 154 Y C 2.606 178.505 175.900 -0.003 0.000 1.146 154 Y CA 1.727 59.826 58.100 -0.001 0.000 1.164 154 Y CB -0.415 37.989 38.460 -0.094 0.000 0.982 154 Y HN 0.160 nan 8.280 nan 0.000 0.515 155 S N -1.745 113.931 115.700 -0.040 0.000 2.481 155 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 155 S C 1.566 176.110 174.600 -0.094 0.000 0.996 155 S CA 1.138 59.300 58.200 -0.063 0.000 0.942 155 S CB -1.082 62.188 63.200 0.118 0.000 0.768 155 S HN 0.578 nan 8.310 nan 0.000 0.520 156 T N -3.280 111.248 114.554 -0.043 0.000 3.122 156 T HA 0.567 4.917 4.350 -0.000 0.000 0.250 156 T C 1.464 176.140 174.700 -0.041 0.000 1.067 156 T CA 0.365 62.457 62.100 -0.013 0.000 0.966 156 T CB 0.060 68.962 68.868 0.056 0.000 1.002 156 T HN 1.077 nan 8.240 nan 0.000 0.542 157 G N 0.467 109.204 108.800 -0.104 0.000 2.175 157 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 157 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 157 G C 0.998 175.871 174.900 -0.044 0.000 0.982 157 G CA -0.068 44.974 45.100 -0.097 0.000 0.641 157 G HN 0.891 nan 8.290 nan 0.000 0.527 158 G N -0.735 108.066 108.800 0.002 0.000 2.712 158 G HA2 0.370 4.330 3.960 -0.000 0.000 0.212 158 G HA3 0.370 4.330 3.960 -0.000 0.000 0.212 158 G C 0.535 175.460 174.900 0.041 0.000 1.142 158 G CA 1.443 46.541 45.100 -0.003 0.000 0.789 158 G HN 0.710 nan 8.290 nan 0.000 0.535 159 T N 1.800 116.413 114.554 0.098 0.000 2.786 159 T HA 0.428 4.777 4.350 -0.000 0.000 0.283 159 T C -0.528 174.263 174.700 0.152 0.000 0.992 159 T CA -0.574 61.609 62.100 0.139 0.000 0.954 159 T CB 1.994 71.002 68.868 0.235 0.000 0.934 159 T HN -0.055 nan 8.240 nan 0.000 0.440 160 Q N 1.925 121.773 119.800 0.081 0.000 2.368 160 Q HA 0.247 4.587 4.340 -0.000 0.000 0.237 160 Q C 1.230 177.272 176.000 0.070 0.000 0.987 160 Q CA -0.692 55.153 55.803 0.070 0.000 0.896 160 Q CB 0.680 29.433 28.738 0.025 0.000 1.241 160 Q HN 0.540 nan 8.270 nan 0.000 0.485 161 L N 3.915 125.178 121.223 0.068 0.000 2.046 161 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 161 L C -1.046 175.772 176.870 -0.087 0.000 1.077 161 L CA 2.006 56.846 54.840 -0.001 0.000 0.747 161 L CB -1.338 40.724 42.059 0.005 0.000 0.896 161 L HN 0.526 nan 8.230 nan 0.000 0.432 162 P HA -0.099 nan 4.420 nan 0.000 0.217 162 P C 1.532 178.781 177.300 -0.084 0.000 1.150 162 P CA 1.727 64.779 63.100 -0.080 0.000 0.832 162 P CB -0.094 31.575 31.700 -0.052 0.000 0.787 163 T N -0.247 114.265 114.554 -0.070 0.000 2.777 163 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 163 T C 1.673 176.279 174.700 -0.157 0.000 1.040 163 T CA 0.895 62.947 62.100 -0.080 0.000 1.141 163 T CB -0.875 67.968 68.868 -0.042 0.000 0.868 163 T HN 0.004 nan 8.240 nan 0.000 0.444 164 L N 1.328 122.422 121.223 -0.214 0.000 2.056 164 L HA 0.098 4.438 4.340 -0.000 0.000 0.207 164 L C 2.599 179.180 176.870 -0.482 0.000 1.078 164 L CA 1.780 56.346 54.840 -0.457 0.000 0.749 164 L CB -0.873 40.852 42.059 -0.557 0.000 0.901 164 L HN 0.214 nan 8.230 nan 0.000 0.433 165 A N -0.445 122.234 122.820 -0.235 0.000 1.902 165 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 165 A C 2.532 180.117 177.584 0.002 0.000 1.181 165 A CA 1.720 53.733 52.037 -0.038 0.000 0.623 165 A CB -0.674 18.260 19.000 -0.110 0.000 0.818 165 A HN 0.501 nan 8.150 nan 0.000 0.443 166 R N -0.195 120.271 120.500 -0.055 0.000 2.096 166 R HA -0.106 4.233 4.340 -0.000 0.000 0.235 166 R C 2.164 178.447 176.300 -0.029 0.000 1.127 166 R CA 1.801 57.886 56.100 -0.025 0.000 0.968 166 R CB -0.253 30.021 30.300 -0.044 0.000 0.861 166 R HN 0.486 nan 8.270 nan 0.000 0.440 167 S N 0.107 115.734 115.700 -0.122 0.000 2.387 167 S HA -0.059 4.411 4.470 -0.000 0.000 0.226 167 S C 1.468 176.019 174.600 -0.082 0.000 1.026 167 S CA 0.956 59.060 58.200 -0.159 0.000 0.972 167 S CB -0.220 62.801 63.200 -0.299 0.000 0.814 167 S HN 0.235 nan 8.310 nan 0.000 0.477 168 F N 1.730 121.682 119.950 0.002 0.000 2.134 168 F HA 0.048 4.575 4.527 -0.000 0.000 0.299 168 F C 2.025 177.883 175.800 0.096 0.000 1.097 168 F CA 0.070 58.117 58.000 0.078 0.000 1.264 168 F CB -0.857 38.277 39.000 0.223 0.000 1.001 168 F HN 0.144 nan 8.300 nan 0.000 0.479 169 I N -0.344 120.399 120.570 0.289 0.000 2.208 169 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 169 I C 2.329 178.555 176.117 0.182 0.000 1.097 169 I CA 1.385 62.840 61.300 0.258 0.000 1.363 169 I CB -0.440 37.668 38.000 0.180 0.000 1.051 169 I HN 0.076 nan 8.210 nan 0.000 0.413 170 I N -0.227 120.410 120.570 0.111 0.000 2.163 170 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 170 I C 2.659 178.834 176.117 0.097 0.000 1.081 170 I CA 1.245 62.589 61.300 0.074 0.000 1.353 170 I CB -0.403 37.618 38.000 0.034 0.000 1.054 170 I HN 0.336 nan 8.210 nan 0.000 0.407 171 C N 0.707 120.075 119.300 0.113 0.000 2.429 171 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 171 C C 2.749 177.805 174.990 0.110 0.000 1.262 171 C CA 0.571 59.661 59.018 0.120 0.000 1.733 171 C CB -0.811 27.010 27.740 0.135 0.000 2.010 171 C HN 0.425 nan 8.230 nan 0.000 0.483 172 I N 0.524 121.154 120.570 0.100 0.000 2.226 172 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 172 I C 2.693 178.851 176.117 0.069 0.000 1.100 172 I CA 1.638 62.928 61.300 -0.017 0.000 1.374 172 I CB -0.533 37.395 38.000 -0.120 0.000 1.057 172 I HN 0.482 nan 8.210 nan 0.000 0.413 173 Q N -0.000 119.893 119.800 0.156 0.000 2.079 173 Q HA -0.140 4.199 4.340 -0.000 0.000 0.200 173 Q C 2.189 178.258 176.000 0.114 0.000 0.974 173 Q CA 1.354 57.241 55.803 0.141 0.000 0.840 173 Q CB -0.103 28.692 28.738 0.094 0.000 0.898 173 Q HN 0.535 nan 8.270 nan 0.000 0.430 174 M N -0.552 119.116 119.600 0.114 0.000 2.595 174 M HA 0.027 4.507 4.480 -0.000 0.000 0.248 174 M C 1.347 177.777 176.300 0.218 0.000 1.119 174 M CA 0.886 56.275 55.300 0.147 0.000 1.079 174 M CB 0.312 32.975 32.600 0.105 0.000 1.472 174 M HN 0.212 nan 8.290 nan 0.000 0.501 175 I N -2.048 118.611 120.570 0.149 0.000 3.632 175 I HA -0.012 4.158 4.170 -0.000 0.000 0.246 175 I C 2.141 178.258 176.117 -0.001 0.000 1.125 175 I CA 0.239 61.608 61.300 0.115 0.000 1.519 175 I CB -0.152 37.952 38.000 0.173 0.000 1.555 175 I HN -0.025 nan 8.210 nan 0.000 0.452 176 S N 0.920 116.606 115.700 -0.024 0.000 2.348 176 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 176 S C 1.788 176.345 174.600 -0.073 0.000 1.033 176 S CA 1.356 59.506 58.200 -0.083 0.000 1.010 176 S CB -0.244 62.864 63.200 -0.154 0.000 0.891 176 S HN 0.347 nan 8.310 nan 0.000 0.442 177 E N 1.484 121.697 120.200 0.022 0.000 2.152 177 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 177 E C 2.287 178.983 176.600 0.161 0.000 0.983 177 E CA 0.905 57.373 56.400 0.113 0.000 0.818 177 E CB -0.424 29.391 29.700 0.192 0.000 0.758 177 E HN 0.492 nan 8.360 nan 0.000 0.467 178 A N 1.625 124.510 122.820 0.108 0.000 1.930 178 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 178 A C 2.428 180.011 177.584 -0.001 0.000 1.175 178 A CA 1.726 53.824 52.037 0.101 0.000 0.627 178 A CB -0.447 18.634 19.000 0.136 0.000 0.815 178 A HN 0.256 nan 8.150 nan 0.000 0.443 179 A N -0.070 122.698 122.820 -0.086 0.000 1.933 179 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 179 A C 2.225 179.738 177.584 -0.118 0.000 1.175 179 A CA 1.513 53.466 52.037 -0.140 0.000 0.628 179 A CB -0.419 18.477 19.000 -0.175 0.000 0.814 179 A HN 0.548 nan 8.150 nan 0.000 0.444 180 R N -2.304 118.090 120.500 -0.176 0.000 2.115 180 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 180 R C -0.702 175.373 176.300 -0.374 0.000 1.100 180 R CA 0.633 56.514 56.100 -0.365 0.000 0.980 180 R CB -0.050 29.734 30.300 -0.859 0.000 0.875 180 R HN 0.469 nan 8.270 nan 0.000 0.445 181 F N -0.231 119.735 119.950 0.028 0.000 2.539 181 F HA 0.210 4.737 4.527 -0.000 0.000 0.328 181 F C 0.605 176.460 175.800 0.092 0.000 1.148 181 F CA -0.934 57.127 58.000 0.101 0.000 0.940 181 F CB 2.069 41.148 39.000 0.133 0.000 1.194 181 F HN -0.308 nan 8.300 nan 0.000 0.438 182 Q N 1.386 121.340 119.800 0.256 0.000 2.181 182 Q HA -0.227 4.113 4.340 -0.000 0.000 0.205 182 Q C 1.739 177.862 176.000 0.205 0.000 0.980 182 Q CA 1.651 57.559 55.803 0.175 0.000 0.862 182 Q CB -0.319 28.501 28.738 0.136 0.000 0.905 182 Q HN 0.806 nan 8.270 nan 0.000 0.429 183 Y N 0.430 120.820 120.300 0.150 0.000 2.181 183 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 183 Y C 1.672 177.607 175.900 0.057 0.000 1.146 183 Y CA 1.481 59.626 58.100 0.074 0.000 1.164 183 Y CB 0.045 38.522 38.460 0.029 0.000 0.982 183 Y HN 0.058 nan 8.280 nan 0.000 0.515 184 I N -0.040 120.672 120.570 0.236 0.000 2.353 184 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 184 I C 2.464 178.638 176.117 0.095 0.000 1.119 184 I CA 1.493 62.867 61.300 0.124 0.000 1.417 184 I CB -0.486 37.614 38.000 0.166 0.000 1.078 184 I HN 0.318 nan 8.210 nan 0.000 0.421 185 E N 1.491 121.774 120.200 0.137 0.000 2.070 185 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 185 E C 2.249 178.930 176.600 0.136 0.000 1.004 185 E CA 1.684 58.187 56.400 0.173 0.000 0.805 185 E CB -0.247 29.498 29.700 0.075 0.000 0.744 185 E HN 0.503 nan 8.360 nan 0.000 0.451 186 G N 0.689 109.499 108.800 0.017 0.000 2.422 186 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 186 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 186 G C 1.408 176.251 174.900 -0.095 0.000 1.146 186 G CA 0.652 45.724 45.100 -0.047 0.000 0.769 186 G HN 0.272 nan 8.290 nan 0.000 0.547 187 E N -0.205 119.895 120.200 -0.167 0.000 2.150 187 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 187 E C 2.552 179.110 176.600 -0.071 0.000 0.985 187 E CA 0.686 56.999 56.400 -0.144 0.000 0.814 187 E CB -0.110 29.488 29.700 -0.170 0.000 0.752 187 E HN 0.329 nan 8.360 nan 0.000 0.466 188 M N -0.071 119.504 119.600 -0.042 0.000 2.288 188 M HA -0.032 4.448 4.480 -0.000 0.000 0.266 188 M C 2.031 178.220 176.300 -0.183 0.000 1.072 188 M CA 1.082 56.304 55.300 -0.131 0.000 1.132 188 M CB -0.770 31.718 32.600 -0.186 0.000 1.386 188 M HN -0.006 nan 8.290 nan 0.000 0.432 189 R N -0.399 120.080 120.500 -0.036 0.000 2.081 189 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 189 R C 2.216 178.484 176.300 -0.053 0.000 1.131 189 R CA 1.816 57.914 56.100 -0.003 0.000 0.960 189 R CB -0.617 29.731 30.300 0.080 0.000 0.856 189 R HN 0.334 nan 8.270 nan 0.000 0.436 190 T N 0.432 114.972 114.554 -0.024 0.000 2.821 190 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 190 T C 1.711 176.441 174.700 0.049 0.000 1.046 190 T CA 1.159 63.284 62.100 0.041 0.000 1.139 190 T CB -0.091 68.829 68.868 0.088 0.000 0.871 190 T HN 0.259 nan 8.240 nan 0.000 0.454 191 R N 0.368 120.865 120.500 -0.006 0.000 2.096 191 R HA 0.050 4.390 4.340 -0.000 0.000 0.235 191 R C 2.339 178.611 176.300 -0.047 0.000 1.127 191 R CA 1.169 57.262 56.100 -0.010 0.000 0.968 191 R CB -0.409 29.860 30.300 -0.051 0.000 0.861 191 R HN 0.403 nan 8.270 nan 0.000 0.440 192 I N -0.009 120.498 120.570 -0.104 0.000 2.286 192 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 192 I C 2.685 178.716 176.117 -0.144 0.000 1.104 192 I CA 0.911 62.148 61.300 -0.106 0.000 1.397 192 I CB -0.226 37.710 38.000 -0.106 0.000 1.072 192 I HN 0.127 nan 8.210 nan 0.000 0.417 193 R N 0.688 121.041 120.500 -0.245 0.000 2.105 193 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 193 R C 1.309 177.239 176.300 -0.616 0.000 1.135 193 R CA 1.823 57.633 56.100 -0.484 0.000 0.967 193 R CB -0.054 29.810 30.300 -0.726 0.000 0.861 193 R HN 0.337 nan 8.270 nan 0.000 0.442 194 Y N -0.484 119.801 120.300 -0.024 0.000 2.531 194 Y HA 0.248 4.798 4.550 -0.000 0.000 0.249 194 Y C 0.186 176.070 175.900 -0.028 0.000 1.168 194 Y CA -0.457 57.629 58.100 -0.024 0.000 1.226 194 Y CB 0.066 38.512 38.460 -0.024 0.000 1.177 194 Y HN 0.116 nan 8.280 nan 0.000 0.527 195 N N 1.595 120.317 118.700 0.037 0.000 2.716 195 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 195 N C -0.798 174.727 175.510 0.025 0.000 1.033 195 N CA 0.388 53.445 53.050 0.012 0.000 0.727 195 N CB -0.633 37.852 38.487 -0.002 0.000 0.950 195 N HN 0.379 nan 8.380 nan 0.000 0.541 196 R N 0.615 121.139 120.500 0.040 0.000 2.428 196 R HA 0.447 4.787 4.340 -0.000 0.000 0.294 196 R C 0.303 176.605 176.300 0.003 0.000 1.000 196 R CA -0.696 55.423 56.100 0.032 0.000 0.960 196 R CB 1.077 31.407 30.300 0.049 0.000 1.076 196 R HN 0.316 nan 8.270 nan 0.000 0.475 197 R N 0.076 120.574 120.500 -0.004 0.000 2.480 197 R HA 0.533 4.873 4.340 -0.000 0.000 0.306 197 R C -1.308 174.984 176.300 -0.013 0.000 0.958 197 R CA -0.723 55.369 56.100 -0.013 0.000 0.861 197 R CB 1.733 32.024 30.300 -0.015 0.000 1.171 197 R HN 0.749 nan 8.270 nan 0.000 0.445 198 S N 1.287 116.977 115.700 -0.017 0.000 2.535 198 S HA 0.644 5.114 4.470 -0.000 0.000 0.272 198 S C -0.488 174.099 174.600 -0.022 0.000 1.149 198 S CA -0.960 57.230 58.200 -0.018 0.000 0.888 198 S CB 1.681 64.871 63.200 -0.016 0.000 1.110 198 S HN 0.887 nan 8.310 nan 0.000 0.463 199 A N 2.746 125.552 122.820 -0.023 0.000 2.425 199 A HA 0.664 4.984 4.320 -0.000 0.000 0.242 199 A C -2.228 175.338 177.584 -0.029 0.000 1.077 199 A CA -1.237 50.783 52.037 -0.028 0.000 0.781 199 A CB -0.751 18.232 19.000 -0.029 0.000 1.020 199 A HN 0.708 nan 8.150 nan 0.000 0.494 200 P HA 0.166 nan 4.420 nan 0.000 0.271 200 P C -0.882 176.400 177.300 -0.031 0.000 1.216 200 P CA -0.101 62.978 63.100 -0.035 0.000 0.771 200 P CB 0.572 32.240 31.700 -0.054 0.000 0.864 201 D N 3.673 124.064 120.400 -0.015 0.000 2.411 201 D HA 0.162 4.802 4.640 -0.000 0.000 0.251 201 D C -1.953 174.337 176.300 -0.016 0.000 1.201 201 D CA -1.924 52.070 54.000 -0.010 0.000 0.996 201 D CB -0.644 40.159 40.800 0.006 0.000 1.101 201 D HN 0.101 nan 8.370 nan 0.000 0.504 202 P HA -0.090 nan 4.420 nan 0.000 0.226 202 P C 1.214 178.486 177.300 -0.047 0.000 1.153 202 P CA 1.338 64.419 63.100 -0.031 0.000 0.777 202 P CB -0.043 31.645 31.700 -0.021 0.000 0.794 203 S N -1.507 114.170 115.700 -0.038 0.000 2.383 203 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 203 S C 1.923 176.456 174.600 -0.112 0.000 1.026 203 S CA 1.214 59.352 58.200 -0.103 0.000 0.981 203 S CB -1.611 61.536 63.200 -0.089 0.000 0.818 203 S HN -0.033 nan 8.310 nan 0.000 0.472 204 V N 2.195 122.102 119.914 -0.011 0.000 2.323 204 V HA -0.068 4.052 4.120 -0.000 0.000 0.244 204 V C 2.578 178.606 176.094 -0.109 0.000 1.041 204 V CA 1.284 63.562 62.300 -0.036 0.000 1.025 204 V CB -0.665 31.161 31.823 0.006 0.000 0.656 204 V HN 0.440 nan 8.190 nan 0.000 0.451 205 I N 1.405 121.921 120.570 -0.091 0.000 2.226 205 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 205 I C 2.772 178.841 176.117 -0.078 0.000 1.100 205 I CA 2.455 63.696 61.300 -0.098 0.000 1.374 205 I CB -1.604 36.346 38.000 -0.082 0.000 1.057 205 I HN 0.554 nan 8.210 nan 0.000 0.413 206 T N -1.077 113.428 114.554 -0.081 0.000 2.985 206 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 206 T C 2.051 176.705 174.700 -0.077 0.000 1.076 206 T CA 0.574 62.640 62.100 -0.057 0.000 1.135 206 T CB -0.587 68.251 68.868 -0.050 0.000 0.890 206 T HN 0.216 nan 8.240 nan 0.000 0.480 207 L N 0.727 121.826 121.223 -0.206 0.000 2.046 207 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 207 L C 3.012 179.785 176.870 -0.163 0.000 1.077 207 L CA 1.768 56.391 54.840 -0.362 0.000 0.747 207 L CB -0.564 40.932 42.059 -0.939 0.000 0.896 207 L HN 0.352 nan 8.230 nan 0.000 0.432 208 E N 0.026 120.165 120.200 -0.103 0.000 2.058 208 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 208 E C 1.863 178.625 176.600 0.271 0.000 0.997 208 E CA 1.304 57.803 56.400 0.165 0.000 0.801 208 E CB -0.168 29.603 29.700 0.117 0.000 0.746 208 E HN 0.462 nan 8.360 nan 0.000 0.450 209 N N 0.150 118.946 118.700 0.159 0.000 2.309 209 N HA -0.047 4.693 4.740 -0.000 0.000 0.182 209 N C 1.233 176.853 175.510 0.183 0.000 1.018 209 N CA 0.782 53.932 53.050 0.166 0.000 0.876 209 N CB 0.095 38.636 38.487 0.089 0.000 0.972 209 N HN -0.042 nan 8.380 nan 0.000 0.434 210 S N -0.739 115.083 115.700 0.203 0.000 2.540 210 S HA 0.049 4.518 4.470 -0.000 0.000 0.218 210 S C 1.146 175.924 174.600 0.297 0.000 0.977 210 S CA -0.672 57.644 58.200 0.193 0.000 0.918 210 S CB 0.178 63.462 63.200 0.140 0.000 0.806 210 S HN 0.464 nan 8.310 nan 0.000 0.496 211 W N 3.095 124.542 121.300 0.245 0.000 2.338 211 W HA -0.087 4.573 4.660 -0.000 0.000 0.304 211 W C 2.081 178.657 176.519 0.096 0.000 1.212 211 W CA 1.615 59.122 57.345 0.270 0.000 1.264 211 W CB -0.875 28.775 29.460 0.316 0.000 1.142 211 W HN 0.280 nan 8.180 nan 0.000 0.512 212 G N 0.027 108.890 108.800 0.105 0.000 2.418 212 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 212 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 212 G C 1.522 176.300 174.900 -0.203 0.000 1.158 212 G CA 1.178 46.172 45.100 -0.176 0.000 0.771 212 G HN 0.270 nan 8.290 nan 0.000 0.545 213 R N 0.043 120.489 120.500 -0.089 0.000 2.090 213 R HA 0.183 4.523 4.340 -0.000 0.000 0.228 213 R C 2.498 178.694 176.300 -0.174 0.000 1.110 213 R CA 0.741 56.770 56.100 -0.119 0.000 0.973 213 R CB -0.493 29.773 30.300 -0.058 0.000 0.869 213 R HN 0.386 nan 8.270 nan 0.000 0.440 214 L N -0.247 120.911 121.223 -0.107 0.000 2.083 214 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 214 L C 2.281 179.019 176.870 -0.220 0.000 1.083 214 L CA 1.450 56.232 54.840 -0.098 0.000 0.752 214 L CB -0.384 41.730 42.059 0.092 0.000 0.899 214 L HN 0.216 nan 8.230 nan 0.000 0.433 215 S N -0.720 114.771 115.700 -0.347 0.000 2.359 215 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 215 S C 2.003 176.412 174.600 -0.318 0.000 1.035 215 S CA 1.970 59.925 58.200 -0.407 0.000 1.018 215 S CB -0.360 62.452 63.200 -0.646 0.000 0.876 215 S HN 0.466 nan 8.310 nan 0.000 0.448 216 T N 2.380 116.749 114.554 -0.308 0.000 2.737 216 T HA 0.003 4.352 4.350 -0.000 0.000 0.265 216 T C 2.172 176.686 174.700 -0.310 0.000 1.038 216 T CA 1.184 63.123 62.100 -0.269 0.000 1.144 216 T CB -0.564 68.169 68.868 -0.224 0.000 0.866 216 T HN 0.450 nan 8.240 nan 0.000 0.434 217 A N 1.095 123.655 122.820 -0.432 0.000 1.940 217 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 217 A C 2.297 179.505 177.584 -0.627 0.000 1.176 217 A CA 1.234 52.843 52.037 -0.713 0.000 0.631 217 A CB -0.829 17.402 19.000 -1.281 0.000 0.814 217 A HN 0.522 nan 8.150 nan 0.000 0.446 218 I N -0.789 119.553 120.570 -0.380 0.000 2.202 218 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 218 I C 2.736 178.820 176.117 -0.055 0.000 1.091 218 I CA 1.575 62.841 61.300 -0.057 0.000 1.368 218 I CB -0.355 37.660 38.000 0.025 0.000 1.058 218 I HN 0.420 nan 8.210 nan 0.000 0.410 219 Q N 0.246 119.972 119.800 -0.124 0.000 2.230 219 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 219 Q C 1.248 177.191 176.000 -0.096 0.000 0.963 219 Q CA 0.914 56.653 55.803 -0.107 0.000 0.866 219 Q CB 0.104 28.724 28.738 -0.197 0.000 0.931 219 Q HN 0.531 nan 8.270 nan 0.000 0.452 220 E N 0.716 120.841 120.200 -0.125 0.000 2.465 220 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 220 E C 0.066 176.630 176.600 -0.059 0.000 1.028 220 E CA -0.128 56.215 56.400 -0.095 0.000 0.899 220 E CB 0.569 30.196 29.700 -0.121 0.000 1.032 220 E HN 0.177 nan 8.360 nan 0.000 0.468 221 S N 0.667 116.346 115.700 -0.035 0.000 2.589 221 S HA 0.099 4.569 4.470 -0.000 0.000 0.265 221 S C 0.145 174.773 174.600 0.047 0.000 1.342 221 S CA -0.557 57.666 58.200 0.038 0.000 1.005 221 S CB 0.612 63.877 63.200 0.108 0.000 0.909 221 S HN 0.021 nan 8.310 nan 0.000 0.555 222 N N 1.881 120.616 118.700 0.059 0.000 2.521 222 N HA 0.278 5.018 4.740 -0.000 0.000 0.236 222 N C -0.601 174.943 175.510 0.057 0.000 1.067 222 N CA -0.327 52.754 53.050 0.052 0.000 0.939 222 N CB 0.286 38.798 38.487 0.042 0.000 1.201 222 N HN 0.703 nan 8.380 nan 0.000 0.511 223 Q N 1.069 120.922 119.800 0.089 0.000 2.480 223 Q HA -0.275 4.065 4.340 -0.000 0.000 0.265 223 Q C 0.924 176.956 176.000 0.054 0.000 1.072 223 Q CA 0.725 56.604 55.803 0.127 0.000 1.018 223 Q CB -1.669 27.122 28.738 0.089 0.000 1.433 223 Q HN 0.989 nan 8.270 nan 0.000 0.513 224 G N -1.976 106.754 108.800 -0.116 0.000 2.238 224 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 224 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 224 G C 0.179 175.027 174.900 -0.086 0.000 0.996 224 G CA -0.141 44.747 45.100 -0.354 0.000 0.632 224 G HN 1.083 nan 8.290 nan 0.000 0.503 225 A N 1.125 123.949 122.820 0.008 0.000 2.309 225 A HA 0.684 5.004 4.320 -0.000 0.000 0.290 225 A C 0.041 177.764 177.584 0.231 0.000 1.206 225 A CA -0.332 51.737 52.037 0.054 0.000 0.850 225 A CB 0.115 19.134 19.000 0.032 0.000 1.118 225 A HN 0.470 nan 8.150 nan 0.000 0.523 226 F N 1.489 121.437 119.950 -0.003 0.000 2.418 226 F HA 0.372 4.899 4.527 -0.000 0.000 0.341 226 F C 1.506 177.314 175.800 0.013 0.000 1.120 226 F CA -0.392 57.605 58.000 -0.006 0.000 1.232 226 F CB 0.936 39.935 39.000 -0.001 0.000 1.175 226 F HN 0.693 nan 8.300 nan 0.000 0.569 227 A N 1.861 124.780 122.820 0.164 0.000 1.970 227 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 227 A C 0.820 178.464 177.584 0.100 0.000 1.170 227 A CA 1.237 53.332 52.037 0.095 0.000 0.645 227 A CB -0.361 18.655 19.000 0.027 0.000 0.816 227 A HN 0.589 nan 8.150 nan 0.000 0.447 228 S N -0.383 115.380 115.700 0.105 0.000 2.547 228 S HA 0.657 5.127 4.470 -0.000 0.000 0.281 228 S C -3.328 171.359 174.600 0.145 0.000 1.118 228 S CA -1.545 56.712 58.200 0.094 0.000 0.947 228 S CB 2.207 65.424 63.200 0.029 0.000 1.053 228 S HN 0.038 nan 8.310 nan 0.000 0.482 229 P HA 0.454 nan 4.420 nan 0.000 0.274 229 P C -0.848 176.465 177.300 0.023 0.000 1.237 229 P CA -0.514 62.590 63.100 0.006 0.000 0.793 229 P CB 0.428 31.965 31.700 -0.273 0.000 0.977 230 I N 1.755 122.352 120.570 0.044 0.000 2.378 230 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 230 I C 0.279 176.390 176.117 -0.010 0.000 0.992 230 I CA -0.831 60.495 61.300 0.044 0.000 1.154 230 I CB 1.609 39.688 38.000 0.132 0.000 1.315 230 I HN 0.105 nan 8.210 nan 0.000 0.448 231 Q N 7.051 126.847 119.800 -0.008 0.000 2.303 231 Q HA 0.569 4.909 4.340 -0.000 0.000 0.257 231 Q C -0.587 175.434 176.000 0.035 0.000 0.941 231 Q CA -0.272 55.529 55.803 -0.002 0.000 0.931 231 Q CB 2.218 30.950 28.738 -0.009 0.000 1.215 231 Q HN 0.577 nan 8.270 nan 0.000 0.437 232 L N 0.869 122.136 121.223 0.072 0.000 2.341 232 L HA 0.499 4.839 4.340 -0.000 0.000 0.267 232 L C 0.248 177.149 176.870 0.051 0.000 1.022 232 L CA -0.988 53.882 54.840 0.050 0.000 0.844 232 L CB 1.095 43.177 42.059 0.039 0.000 1.436 232 L HN 0.422 nan 8.230 nan 0.000 0.483 233 Q N -0.031 119.767 119.800 -0.004 0.000 2.377 233 Q HA 0.488 4.828 4.340 -0.000 0.000 0.271 233 Q C -1.136 174.834 176.000 -0.050 0.000 1.077 233 Q CA -0.903 54.901 55.803 0.001 0.000 0.820 233 Q CB 2.858 31.591 28.738 -0.008 0.000 1.347 233 Q HN 0.387 nan 8.270 nan 0.000 0.444 234 R N 0.640 121.133 120.500 -0.012 0.000 2.574 234 R HA 0.310 4.650 4.340 -0.000 0.000 0.266 234 R C 1.074 177.362 176.300 -0.019 0.000 1.157 234 R CA -0.404 55.670 56.100 -0.043 0.000 1.187 234 R CB 0.507 30.820 30.300 0.022 0.000 1.179 234 R HN 0.583 nan 8.270 nan 0.000 0.600 235 R N 1.029 121.530 120.500 0.001 0.000 2.127 235 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 235 R C 1.431 177.737 176.300 0.011 0.000 1.134 235 R CA 1.817 57.929 56.100 0.020 0.000 0.975 235 R CB -0.307 30.015 30.300 0.037 0.000 0.865 235 R HN 0.592 nan 8.270 nan 0.000 0.447 236 N N -0.170 118.538 118.700 0.013 0.000 2.383 236 N HA -0.001 4.739 4.740 -0.000 0.000 0.192 236 N C 0.948 176.463 175.510 0.009 0.000 1.141 236 N CA 1.019 54.076 53.050 0.010 0.000 0.851 236 N CB 0.700 39.195 38.487 0.014 0.000 0.976 236 N HN 0.320 nan 8.380 nan 0.000 0.465 237 G N -0.358 108.447 108.800 0.008 0.000 2.217 237 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.246 237 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.246 237 G C 0.144 175.054 174.900 0.016 0.000 0.990 237 G CA 0.419 45.523 45.100 0.007 0.000 0.627 237 G HN 0.863 nan 8.290 nan 0.000 0.522 238 S N 0.264 115.980 115.700 0.027 0.000 2.614 238 S HA 0.680 5.150 4.470 -0.000 0.000 0.265 238 S C 0.206 174.842 174.600 0.059 0.000 1.303 238 S CA -0.280 57.943 58.200 0.038 0.000 1.000 238 S CB 1.660 64.885 63.200 0.042 0.000 0.935 238 S HN 0.250 nan 8.310 nan 0.000 0.551 239 K N 0.912 121.345 120.400 0.056 0.000 2.298 239 K HA 0.425 4.745 4.320 -0.000 0.000 0.280 239 K C -1.072 175.601 176.600 0.121 0.000 1.032 239 K CA -0.541 55.785 56.287 0.065 0.000 0.958 239 K CB -0.070 32.447 32.500 0.027 0.000 0.978 239 K HN 0.669 nan 8.250 nan 0.000 0.472 240 F N 1.337 121.260 119.950 -0.044 0.000 2.500 240 F HA 0.275 4.802 4.527 -0.000 0.000 0.349 240 F C -0.476 175.270 175.800 -0.091 0.000 1.127 240 F CA -0.391 57.577 58.000 -0.053 0.000 0.998 240 F CB 1.127 40.092 39.000 -0.059 0.000 1.237 240 F HN 0.322 nan 8.300 nan 0.000 0.439 241 S N 4.541 120.001 115.700 -0.400 0.000 2.513 241 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 241 S C -0.581 173.634 174.600 -0.641 0.000 1.254 241 S CA -0.646 57.279 58.200 -0.459 0.000 1.053 241 S CB 1.469 64.321 63.200 -0.580 0.000 0.958 241 S HN 0.397 nan 8.310 nan 0.000 0.491 242 V N 4.443 124.086 119.914 -0.452 0.000 2.370 242 V HA 0.278 4.398 4.120 -0.000 0.000 0.283 242 V C -0.672 175.081 176.094 -0.569 0.000 1.023 242 V CA -0.327 61.780 62.300 -0.322 0.000 0.857 242 V CB 0.611 32.437 31.823 0.004 0.000 0.985 242 V HN 0.979 nan 8.190 nan 0.000 0.443 243 Y N 1.225 121.306 120.300 -0.365 0.000 2.430 243 Y HA 0.403 4.953 4.550 -0.000 0.000 0.248 243 Y C 0.828 176.268 175.900 -0.768 0.000 1.108 243 Y CA -0.306 57.554 58.100 -0.399 0.000 1.264 243 Y CB 0.880 39.207 38.460 -0.221 0.000 1.172 243 Y HN 0.580 nan 8.280 nan 0.000 0.520 244 D N -1.264 118.611 120.400 -0.875 0.000 2.655 244 D HA 0.073 4.713 4.640 -0.000 0.000 0.229 244 D C 0.329 176.226 176.300 -0.672 0.000 1.229 244 D CA -0.180 53.384 54.000 -0.726 0.000 0.807 244 D CB 2.969 43.609 40.800 -0.268 0.000 1.514 244 D HN -0.114 nan 8.370 nan 0.000 0.444 245 V N 2.773 122.476 119.914 -0.351 0.000 2.568 245 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 245 V C 2.194 178.256 176.094 -0.052 0.000 1.072 245 V CA 3.097 65.340 62.300 -0.096 0.000 1.084 245 V CB -0.418 31.339 31.823 -0.110 0.000 0.676 245 V HN 0.646 nan 8.190 nan 0.000 0.469 246 S N 0.075 115.731 115.700 -0.075 0.000 2.368 246 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 246 S C 1.936 176.551 174.600 0.025 0.000 1.030 246 S CA 1.764 59.962 58.200 -0.002 0.000 0.999 246 S CB -0.711 62.482 63.200 -0.012 0.000 0.844 246 S HN 0.514 nan 8.310 nan 0.000 0.459 247 I N 1.380 121.960 120.570 0.018 0.000 2.756 247 I HA 0.140 4.310 4.170 -0.000 0.000 0.262 247 I C 1.720 177.887 176.117 0.083 0.000 1.225 247 I CA 0.724 62.070 61.300 0.076 0.000 1.472 247 I CB -0.313 37.769 38.000 0.136 0.000 1.094 247 I HN 0.327 nan 8.210 nan 0.000 0.454 248 L N -0.914 120.355 121.223 0.076 0.000 2.567 248 L HA 0.082 4.422 4.340 -0.000 0.000 0.225 248 L C 2.165 179.105 176.870 0.117 0.000 1.119 248 L CA 0.190 55.098 54.840 0.112 0.000 0.871 248 L CB -0.267 41.881 42.059 0.149 0.000 1.036 248 L HN 0.138 nan 8.230 nan 0.000 0.459 249 I N 1.086 121.715 120.570 0.098 0.000 2.286 249 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 249 I C -0.440 175.737 176.117 0.100 0.000 1.115 249 I CA 1.212 62.571 61.300 0.099 0.000 1.392 249 I CB -0.997 37.056 38.000 0.088 0.000 1.065 249 I HN 0.255 nan 8.210 nan 0.000 0.418 250 P HA 0.021 nan 4.420 nan 0.000 0.249 250 P C 1.249 178.639 177.300 0.150 0.000 1.229 250 P CA 0.883 64.048 63.100 0.109 0.000 0.788 250 P CB 0.232 31.990 31.700 0.097 0.000 1.072 251 I N -1.366 119.307 120.570 0.172 0.000 3.194 251 I HA 0.198 4.368 4.170 -0.000 0.000 0.271 251 I C 1.175 177.512 176.117 0.367 0.000 1.150 251 I CA -0.060 61.390 61.300 0.250 0.000 1.440 251 I CB -0.198 37.894 38.000 0.154 0.000 1.276 251 I HN -0.089 nan 8.210 nan 0.000 0.457 252 I N 0.991 121.729 120.570 0.280 0.000 2.377 252 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 252 I C 0.886 177.054 176.117 0.085 0.000 0.987 252 I CA -0.163 61.245 61.300 0.181 0.000 1.185 252 I CB 1.965 40.054 38.000 0.148 0.000 1.341 252 I HN 0.054 nan 8.210 nan 0.000 0.455 253 A N 7.369 130.202 122.820 0.021 0.000 2.085 253 A HA 0.380 4.700 4.320 -0.000 0.000 0.208 253 A C -0.078 177.522 177.584 0.026 0.000 1.191 253 A CA 0.476 52.530 52.037 0.027 0.000 0.799 253 A CB 0.022 19.029 19.000 0.012 0.000 0.877 253 A HN 0.571 nan 8.150 nan 0.000 0.473 254 L N -3.915 117.332 121.223 0.041 0.000 2.469 254 L HA 0.826 5.166 4.340 -0.000 0.000 0.256 254 L C -0.798 176.207 176.870 0.225 0.000 1.006 254 L CA -0.674 54.232 54.840 0.110 0.000 0.832 254 L CB 1.308 43.423 42.059 0.093 0.000 1.421 254 L HN 0.040 nan 8.230 nan 0.000 0.410 255 M N 1.256 120.927 119.600 0.118 0.000 2.591 255 M HA 0.607 5.087 4.480 -0.000 0.000 0.306 255 M C -0.633 175.594 176.300 -0.122 0.000 1.190 255 M CA -1.108 54.125 55.300 -0.112 0.000 0.889 255 M CB 2.688 35.169 32.600 -0.199 0.000 1.728 255 M HN 0.577 nan 8.290 nan 0.000 0.458 256 V N 2.492 122.105 119.914 -0.501 0.000 2.715 256 V HA 0.057 4.177 4.120 -0.000 0.000 0.299 256 V C -1.040 174.973 176.094 -0.135 0.000 1.054 256 V CA 0.038 62.197 62.300 -0.235 0.000 1.077 256 V CB 0.561 32.147 31.823 -0.395 0.000 0.972 256 V HN 0.691 nan 8.190 nan 0.000 0.484 257 Y N 7.697 127.929 120.300 -0.114 0.000 2.544 257 Y HA 0.328 4.877 4.550 -0.000 0.000 0.330 257 Y C 1.191 177.023 175.900 -0.113 0.000 1.136 257 Y CA 0.106 58.147 58.100 -0.098 0.000 1.417 257 Y CB 0.531 38.954 38.460 -0.062 0.000 1.229 257 Y HN 0.685 nan 8.280 nan 0.000 0.532 258 R N 3.921 124.168 120.500 -0.421 0.000 2.412 258 R HA 0.221 4.561 4.340 -0.000 0.000 0.212 258 R C -0.440 175.665 176.300 -0.325 0.000 0.878 258 R CA 0.822 56.760 56.100 -0.271 0.000 1.022 258 R CB -0.390 29.759 30.300 -0.250 0.000 1.265 258 R HN 0.708 nan 8.270 nan 0.000 0.620 259 C N -2.095 116.842 119.300 -0.605 0.000 3.306 259 C HA 0.847 5.306 4.460 -0.000 0.000 0.335 259 C C -0.260 174.417 174.990 -0.522 0.000 1.382 259 C CA -1.619 57.180 59.018 -0.366 0.000 1.254 259 C CB 1.093 28.710 27.740 -0.205 0.000 1.555 259 C HN 0.312 nan 8.230 nan 0.000 0.463 260 A N 2.113 124.845 122.820 -0.146 0.000 2.371 260 A HA 0.737 5.057 4.320 -0.000 0.000 0.257 260 A C -2.095 175.436 177.584 -0.088 0.000 1.089 260 A CA -0.702 51.303 52.037 -0.054 0.000 0.794 260 A CB -0.415 18.630 19.000 0.075 0.000 1.029 260 A HN 0.862 nan 8.150 nan 0.000 0.488 261 P HA 0.194 nan 4.420 nan 0.000 0.268 261 P C -2.411 174.877 177.300 -0.021 0.000 1.204 261 P CA -0.685 62.388 63.100 -0.046 0.000 0.768 261 P CB -0.241 31.441 31.700 -0.029 0.000 0.842 262 P HA 0.264 nan 4.420 nan 0.000 0.272 262 P C -2.415 174.885 177.300 0.000 0.000 1.240 262 P CA -1.311 61.787 63.100 -0.004 0.000 0.791 262 P CB -1.092 30.611 31.700 0.005 0.000 0.978 263 P HA 0.020 nan 4.420 nan 0.000 0.267 263 P C 1.061 178.364 177.300 0.005 0.000 1.201 263 P CA 0.280 63.382 63.100 0.003 0.000 0.775 263 P CB 0.066 31.768 31.700 0.005 0.000 0.854 264 S N 0.530 116.231 115.700 0.002 0.000 2.370 264 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 264 S C 0.790 175.399 174.600 0.015 0.000 1.033 264 S CA 1.455 59.656 58.200 0.002 0.000 1.011 264 S CB -0.747 62.452 63.200 -0.001 0.000 0.852 264 S HN 0.624 nan 8.310 nan 0.000 0.457 265 S N 1.541 117.251 115.700 0.017 0.000 3.477 265 S HA -0.130 4.340 4.470 -0.000 0.000 0.371 265 S C 0.008 174.638 174.600 0.051 0.000 0.965 265 S CA 0.215 58.432 58.200 0.029 0.000 1.239 265 S CB -1.032 62.188 63.200 0.033 0.000 0.918 265 S HN 0.435 nan 8.310 nan 0.000 0.498 266 Q N -0.251 119.576 119.800 0.046 0.000 2.368 266 Q HA 0.470 4.810 4.340 -0.000 0.000 0.237 266 Q C 0.505 176.575 176.000 0.116 0.000 0.987 266 Q CA -0.259 55.593 55.803 0.080 0.000 0.896 266 Q CB 0.383 29.155 28.738 0.057 0.000 1.241 266 Q HN 0.454 nan 8.270 nan 0.000 0.485 267 F N 0.000 119.953 119.950 0.005 0.000 2.286 267 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 267 F CA 0.000 58.003 58.000 0.005 0.000 1.383 267 F CB 0.000 39.003 39.000 0.006 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574