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 1c8m_1_1 DATA FIRST_RESID 1 DATA SEQUENCE NPVERYVDEV LNEVLVVPNI NQSHPTTSNA APVLDAAETG HTNKIQPEDT DATA SEQUENCE IETRYVQSSQ TLDEMSVESF LGRSGCIHES VLDIVDNYND QSFTKWNINL DATA SEQUENCE QEMAQIRRKF EMFTYARFDS EITMVPSVAA KDGHIGHIVM QYMYVPPGAP DATA SEQUENCE IPTTRDDYAW QSGTNASVFW QHGQPFPRFS LPFLSIASAY YMFYDGYDGD DATA SEQUENCE TYKSRYGTVV TNDMGTLCSR IVTSEQLHKV KVVTRIYHKA KHTKAWCPRP DATA SEQUENCE PRAVQYSHTH TTNYKLSSEV HNDVAIRPRT NLTTV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.531 175.510 0.034 0.000 1.280 1 N CA 0.000 53.064 53.050 0.024 0.000 0.885 1 N CB 0.000 38.502 38.487 0.025 0.000 1.341 2 P HA -0.098 nan 4.420 nan 0.000 0.218 2 P C 1.633 178.979 177.300 0.076 0.000 1.148 2 P CA 0.879 64.006 63.100 0.045 0.000 0.822 2 P CB 0.307 32.025 31.700 0.030 0.000 0.784 3 V N 0.426 120.378 119.914 0.062 0.000 2.324 3 V HA -0.303 3.817 4.120 0.000 0.000 0.250 3 V C 3.005 179.194 176.094 0.158 0.000 1.060 3 V CA 2.777 65.133 62.300 0.094 0.000 1.042 3 V CB -1.765 30.080 31.823 0.037 0.000 0.650 3 V HN 0.217 nan 8.190 nan 0.000 0.450 4 E N 0.027 120.283 120.200 0.094 0.000 2.110 4 E HA -0.293 4.057 4.350 0.000 0.000 0.193 4 E C 2.306 178.948 176.600 0.071 0.000 0.988 4 E CA 2.193 58.637 56.400 0.074 0.000 0.804 4 E CB -0.871 28.855 29.700 0.044 0.000 0.745 4 E HN 0.715 nan 8.360 nan 0.000 0.458 5 R N -0.359 120.186 120.500 0.076 0.000 2.073 5 R HA -0.087 4.253 4.340 0.000 0.000 0.234 5 R C 2.308 178.658 176.300 0.085 0.000 1.134 5 R CA 1.934 58.073 56.100 0.064 0.000 0.952 5 R CB -1.659 28.678 30.300 0.060 0.000 0.850 5 R HN 0.808 nan 8.270 nan 0.000 0.433 6 Y N 0.838 121.139 120.300 0.003 0.000 2.181 6 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 6 Y C 2.243 178.144 175.900 0.003 0.000 1.146 6 Y CA 1.809 59.910 58.100 0.003 0.000 1.164 6 Y CB -0.319 38.144 38.460 0.004 0.000 0.982 6 Y HN 0.005 nan 8.280 nan 0.000 0.515 7 V N 0.994 120.877 119.914 -0.053 0.000 2.332 7 V HA -0.303 3.817 4.120 0.000 0.000 0.248 7 V C 1.991 177.982 176.094 -0.171 0.000 1.055 7 V CA 2.245 64.443 62.300 -0.170 0.000 1.038 7 V CB -0.687 31.141 31.823 0.009 0.000 0.651 7 V HN 0.439 nan 8.190 nan 0.000 0.450 8 D N -0.284 120.062 120.400 -0.090 0.000 2.144 8 D HA -0.143 4.497 4.640 0.000 0.000 0.199 8 D C 2.249 178.488 176.300 -0.101 0.000 0.984 8 D CA 1.099 55.056 54.000 -0.072 0.000 0.834 8 D CB -0.144 40.637 40.800 -0.032 0.000 0.955 8 D HN 0.558 nan 8.370 nan 0.000 0.465 9 E N 0.273 120.396 120.200 -0.129 0.000 2.077 9 E HA -0.109 4.241 4.350 0.000 0.000 0.193 9 E C 2.297 178.792 176.600 -0.175 0.000 0.989 9 E CA 0.638 56.962 56.400 -0.126 0.000 0.800 9 E CB 0.093 29.730 29.700 -0.104 0.000 0.746 9 E HN 0.118 nan 8.360 nan 0.000 0.452 10 V N 1.440 121.169 119.914 -0.308 0.000 2.407 10 V HA -0.217 3.903 4.120 0.000 0.000 0.248 10 V C 2.150 178.149 176.094 -0.158 0.000 1.055 10 V CA 1.420 63.551 62.300 -0.281 0.000 1.049 10 V CB -0.327 31.233 31.823 -0.438 0.000 0.662 10 V HN 0.247 nan 8.190 nan 0.000 0.455 11 L N -0.637 120.504 121.223 -0.136 0.000 2.567 11 L HA 0.239 4.579 4.340 0.000 0.000 0.225 11 L C 0.464 177.296 176.870 -0.064 0.000 1.119 11 L CA 0.220 55.010 54.840 -0.084 0.000 0.871 11 L CB -0.687 41.330 42.059 -0.070 0.000 1.036 11 L HN 0.455 nan 8.230 nan 0.000 0.459 12 N N 1.194 119.853 118.700 -0.068 0.000 2.727 12 N HA -0.189 4.551 4.740 0.000 0.000 0.251 12 N C -0.229 175.258 175.510 -0.039 0.000 1.040 12 N CA 0.380 53.400 53.050 -0.049 0.000 0.712 12 N CB -0.837 37.626 38.487 -0.041 0.000 0.912 12 N HN 0.484 nan 8.380 nan 0.000 0.545 13 E N -0.375 119.800 120.200 -0.040 0.000 3.157 13 E HA 0.119 4.469 4.350 0.000 0.000 0.203 13 E C 0.641 177.226 176.600 -0.025 0.000 0.982 13 E CA -0.191 56.191 56.400 -0.030 0.000 1.217 13 E CB 0.762 30.444 29.700 -0.029 0.000 1.123 13 E HN 0.176 nan 8.360 nan 0.000 0.457 14 V N 0.204 120.104 119.914 -0.024 0.000 2.407 14 V HA -0.066 4.054 4.120 0.000 0.000 0.245 14 V C 0.925 177.010 176.094 -0.014 0.000 1.041 14 V CA 1.103 63.392 62.300 -0.018 0.000 1.040 14 V CB -0.097 31.715 31.823 -0.017 0.000 0.671 14 V HN 0.342 nan 8.190 nan 0.000 0.455 15 L N 2.060 123.274 121.223 -0.016 0.000 2.295 15 L HA 0.508 4.849 4.340 0.000 0.000 0.281 15 L C -0.553 176.309 176.870 -0.014 0.000 1.018 15 L CA -0.541 54.291 54.840 -0.014 0.000 0.841 15 L CB 1.334 43.383 42.059 -0.016 0.000 1.218 15 L HN 0.080 nan 8.230 nan 0.000 0.424 16 V N 1.351 121.259 119.914 -0.011 0.000 2.644 16 V HA 0.635 4.755 4.120 0.000 0.000 0.295 16 V C 0.436 176.525 176.094 -0.009 0.000 1.053 16 V CA -0.817 61.477 62.300 -0.010 0.000 0.987 16 V CB 1.724 33.544 31.823 -0.006 0.000 1.006 16 V HN 0.482 nan 8.190 nan 0.000 0.472 17 V N 1.805 121.713 119.914 -0.011 0.000 2.644 17 V HA 0.694 4.814 4.120 0.000 0.000 0.295 17 V C -1.836 174.256 176.094 -0.004 0.000 1.053 17 V CA -1.531 60.763 62.300 -0.010 0.000 0.987 17 V CB 0.868 32.683 31.823 -0.014 0.000 1.006 17 V HN 0.994 nan 8.190 nan 0.000 0.472 18 P HA 0.247 nan 4.420 nan 0.000 0.272 18 P C -0.707 176.601 177.300 0.013 0.000 1.240 18 P CA -0.313 62.793 63.100 0.011 0.000 0.791 18 P CB 0.489 32.196 31.700 0.012 0.000 0.978 19 N N 0.475 119.196 118.700 0.035 0.000 2.445 19 N HA 0.239 4.979 4.740 0.000 0.000 0.264 19 N C 0.025 175.568 175.510 0.057 0.000 1.227 19 N CA -0.245 52.833 53.050 0.046 0.000 0.963 19 N CB 0.278 38.846 38.487 0.135 0.000 1.188 19 N HN 0.300 nan 8.380 nan 0.000 0.491 20 I N 1.700 122.298 120.570 0.046 0.000 2.336 20 I HA 0.231 4.401 4.170 0.000 0.000 0.292 20 I C 0.251 176.456 176.117 0.147 0.000 0.991 20 I CA -0.423 60.908 61.300 0.052 0.000 1.227 20 I CB 0.329 38.334 38.000 0.008 0.000 1.366 20 I HN 0.339 nan 8.210 nan 0.000 0.466 21 N N 4.226 122.999 118.700 0.121 0.000 2.476 21 N HA 0.290 5.030 4.740 0.000 0.000 0.276 21 N C -0.222 175.326 175.510 0.063 0.000 1.204 21 N CA -0.704 52.429 53.050 0.138 0.000 0.974 21 N CB 1.007 39.519 38.487 0.041 0.000 1.204 21 N HN 0.518 nan 8.380 nan 0.000 0.543 22 Q N 0.810 120.625 119.800 0.026 0.000 2.327 22 Q HA 0.255 4.595 4.340 0.000 0.000 0.254 22 Q C -0.797 175.066 176.000 -0.229 0.000 0.952 22 Q CA -0.266 55.491 55.803 -0.077 0.000 0.884 22 Q CB 0.549 29.250 28.738 -0.063 0.000 1.224 22 Q HN 0.759 nan 8.270 nan 0.000 0.422 23 S N 2.955 118.453 115.700 -0.337 0.000 2.709 23 S HA 0.642 5.112 4.470 0.000 0.000 0.302 23 S C -0.899 173.297 174.600 -0.673 0.000 1.127 23 S CA -0.874 57.093 58.200 -0.388 0.000 0.905 23 S CB 1.597 64.711 63.200 -0.144 0.000 1.151 23 S HN 0.699 nan 8.310 nan 0.000 0.510 24 H N -0.425 118.649 119.070 0.006 0.000 2.941 24 H HA 0.587 5.143 4.556 0.000 0.000 0.344 24 H C -2.776 172.554 175.328 0.004 0.000 1.235 24 H CA -1.659 54.392 56.048 0.005 0.000 1.149 24 H CB 0.924 30.687 29.762 0.002 0.000 1.885 24 H HN 0.512 nan 8.280 nan 0.000 0.558 25 P HA 0.042 nan 4.420 nan 0.000 0.268 25 P C -0.196 177.143 177.300 0.066 0.000 1.205 25 P CA 0.081 63.223 63.100 0.070 0.000 0.771 25 P CB 0.702 32.435 31.700 0.056 0.000 0.858 26 T N -1.776 112.803 114.554 0.042 0.000 2.896 26 T HA 0.622 4.972 4.350 0.000 0.000 0.297 26 T C -0.792 173.921 174.700 0.021 0.000 1.108 26 T CA -0.646 61.474 62.100 0.034 0.000 1.004 26 T CB 1.329 70.217 68.868 0.033 0.000 1.159 26 T HN 0.268 nan 8.240 nan 0.000 0.499 27 T N 1.941 116.505 114.554 0.017 0.000 3.089 27 T HA 0.684 5.034 4.350 0.000 0.000 0.340 27 T C -0.557 174.149 174.700 0.010 0.000 1.008 27 T CA -0.667 61.440 62.100 0.012 0.000 1.096 27 T CB 0.473 69.346 68.868 0.009 0.000 1.024 27 T HN 1.136 nan 8.240 nan 0.000 0.477 28 S N 1.724 117.430 115.700 0.009 0.000 2.705 28 S HA 0.590 5.060 4.470 0.000 0.000 0.280 28 S C -0.404 174.200 174.600 0.007 0.000 1.174 28 S CA -1.000 57.205 58.200 0.008 0.000 0.823 28 S CB 1.188 64.393 63.200 0.009 0.000 1.162 28 S HN 0.425 nan 8.310 nan 0.000 0.487 29 N N -0.023 118.681 118.700 0.006 0.000 2.321 29 N HA 0.456 5.196 4.740 0.000 0.000 0.242 29 N C -0.379 175.134 175.510 0.005 0.000 1.141 29 N CA -0.184 52.869 53.050 0.005 0.000 0.864 29 N CB 0.649 39.139 38.487 0.004 0.000 1.100 29 N HN 0.835 nan 8.380 nan 0.000 0.510 30 A N 0.148 122.972 122.820 0.006 0.000 2.267 30 A HA 0.791 5.111 4.320 0.000 0.000 0.315 30 A C -0.329 177.259 177.584 0.007 0.000 1.297 30 A CA -0.816 51.224 52.037 0.006 0.000 0.865 30 A CB 0.448 19.452 19.000 0.006 0.000 1.165 30 A HN 0.373 nan 8.150 nan 0.000 0.513 31 A N 4.847 127.670 122.820 0.006 0.000 2.654 31 A HA 0.655 4.975 4.320 0.000 0.000 0.345 31 A C -1.848 175.740 177.584 0.006 0.000 1.368 31 A CA -1.359 50.681 52.037 0.006 0.000 0.895 31 A CB 0.244 19.247 19.000 0.006 0.000 1.143 31 A HN 0.508 nan 8.150 nan 0.000 0.490 32 P HA -0.171 nan 4.420 nan 0.000 0.216 32 P C 1.796 179.100 177.300 0.006 0.000 1.150 32 P CA 1.828 64.931 63.100 0.006 0.000 0.837 32 P CB 0.005 31.708 31.700 0.005 0.000 0.786 33 V N -3.328 116.589 119.914 0.005 0.000 2.867 33 V HA -0.101 4.019 4.120 0.000 0.000 0.260 33 V C 0.873 176.970 176.094 0.006 0.000 1.099 33 V CA 1.126 63.428 62.300 0.004 0.000 1.122 33 V CB -1.242 30.582 31.823 0.003 0.000 0.708 33 V HN -0.054 nan 8.190 nan 0.000 0.490 34 L N 0.989 122.216 121.223 0.007 0.000 2.307 34 L HA 0.678 5.018 4.340 0.000 0.000 0.282 34 L C -0.140 176.736 176.870 0.010 0.000 1.051 34 L CA 0.116 54.960 54.840 0.007 0.000 0.804 34 L CB 1.397 43.460 42.059 0.007 0.000 1.197 34 L HN 0.366 nan 8.230 nan 0.000 0.431 35 D N 1.010 121.417 120.400 0.012 0.000 3.435 35 D HA 0.682 5.322 4.640 0.000 0.000 0.352 35 D C -1.810 174.500 176.300 0.017 0.000 1.460 35 D CA -0.312 53.698 54.000 0.017 0.000 0.935 35 D CB 1.479 42.292 40.800 0.022 0.000 1.468 35 D HN 0.507 nan 8.370 nan 0.000 0.573 36 A N -0.117 122.716 122.820 0.022 0.000 2.499 36 A HA 0.659 4.979 4.320 0.000 0.000 0.280 36 A C 0.138 177.731 177.584 0.014 0.000 1.135 36 A CA 0.241 52.288 52.037 0.016 0.000 0.744 36 A CB 1.063 20.073 19.000 0.017 0.000 1.213 36 A HN 0.623 nan 8.150 nan 0.000 0.434 37 A N 1.758 124.580 122.820 0.005 0.000 2.121 37 A HA 0.001 4.321 4.320 0.000 0.000 0.218 37 A C 1.430 179.001 177.584 -0.022 0.000 1.154 37 A CA 1.807 53.842 52.037 -0.004 0.000 0.679 37 A CB -0.267 18.729 19.000 -0.006 0.000 0.795 37 A HN 0.817 nan 8.150 nan 0.000 0.458 38 E N -0.237 119.952 120.200 -0.020 0.000 2.204 38 E HA -0.142 4.208 4.350 0.000 0.000 0.195 38 E C 2.110 178.676 176.600 -0.057 0.000 0.990 38 E CA 1.640 58.021 56.400 -0.030 0.000 0.821 38 E CB -0.515 29.174 29.700 -0.018 0.000 0.750 38 E HN 0.828 nan 8.360 nan 0.000 0.477 39 T N -3.205 111.313 114.554 -0.060 0.000 3.007 39 T HA 0.003 4.353 4.350 0.000 0.000 0.270 39 T C 1.769 176.262 174.700 -0.345 0.000 1.107 39 T CA 0.755 62.781 62.100 -0.124 0.000 1.118 39 T CB -0.196 68.675 68.868 0.006 0.000 0.889 39 T HN 0.314 nan 8.240 nan 0.000 0.506 40 G N 1.030 109.683 108.800 -0.245 0.000 2.157 40 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 40 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 40 G C -0.104 174.624 174.900 -0.286 0.000 0.979 40 G CA 0.163 45.102 45.100 -0.268 0.000 0.650 40 G HN 0.752 nan 8.290 nan 0.000 0.529 41 H N 0.322 119.395 119.070 0.004 0.000 2.529 41 H HA 0.578 5.134 4.556 0.000 0.000 0.348 41 H C 0.103 175.432 175.328 0.001 0.000 1.152 41 H CA 0.057 56.107 56.048 0.004 0.000 1.202 41 H CB 1.334 31.099 29.762 0.005 0.000 1.562 41 H HN 0.098 nan 8.280 nan 0.000 0.515 42 T N 2.386 117.016 114.554 0.126 0.000 2.897 42 T HA -0.001 4.349 4.350 0.000 0.000 0.294 42 T C 0.921 175.655 174.700 0.057 0.000 1.004 42 T CA -0.589 61.549 62.100 0.064 0.000 1.106 42 T CB 0.499 69.391 68.868 0.040 0.000 0.949 42 T HN 0.410 nan 8.240 nan 0.000 0.520 43 N N 1.816 120.539 118.700 0.038 0.000 2.458 43 N HA 0.017 4.757 4.740 0.000 0.000 0.258 43 N C 0.438 175.958 175.510 0.017 0.000 1.219 43 N CA -0.047 53.019 53.050 0.028 0.000 0.902 43 N CB 0.781 39.279 38.487 0.018 0.000 1.076 43 N HN 0.259 nan 8.380 nan 0.000 0.455 44 K N 2.982 123.388 120.400 0.011 0.000 2.446 44 K HA 0.318 4.638 4.320 0.000 0.000 0.203 44 K C 0.204 176.805 176.600 0.002 0.000 1.027 44 K CA -0.390 55.900 56.287 0.004 0.000 1.166 44 K CB -0.711 31.787 32.500 -0.003 0.000 0.869 44 K HN 0.609 nan 8.250 nan 0.000 0.504 45 I N 1.497 122.069 120.570 0.003 0.000 2.815 45 I HA -0.118 4.052 4.170 0.000 0.000 0.291 45 I C -0.054 176.062 176.117 -0.001 0.000 1.209 45 I CA 0.453 61.753 61.300 0.001 0.000 1.431 45 I CB 0.471 38.472 38.000 0.002 0.000 1.351 45 I HN 0.193 nan 8.210 nan 0.000 0.585 46 Q N 8.047 127.846 119.800 -0.001 0.000 2.445 46 Q HA 0.391 4.731 4.340 0.000 0.000 0.281 46 Q C -1.843 174.154 176.000 -0.005 0.000 1.101 46 Q CA -1.697 54.105 55.803 -0.003 0.000 0.833 46 Q CB 1.005 29.742 28.738 -0.002 0.000 1.416 46 Q HN 0.416 nan 8.270 nan 0.000 0.451 47 P HA -0.186 nan 4.420 nan 0.000 0.217 47 P C 0.291 177.584 177.300 -0.011 0.000 1.148 47 P CA 1.461 64.556 63.100 -0.009 0.000 0.828 47 P CB 0.443 32.137 31.700 -0.010 0.000 0.783 48 E N -0.217 119.976 120.200 -0.011 0.000 2.265 48 E HA -0.146 4.204 4.350 0.000 0.000 0.196 48 E C 1.616 178.206 176.600 -0.016 0.000 0.996 48 E CA 1.017 57.405 56.400 -0.019 0.000 0.832 48 E CB -0.544 29.146 29.700 -0.017 0.000 0.756 48 E HN 0.350 nan 8.360 nan 0.000 0.491 49 D N -0.922 119.473 120.400 -0.008 0.000 2.289 49 D HA -0.045 4.595 4.640 0.000 0.000 0.207 49 D C 1.887 178.186 176.300 -0.002 0.000 0.966 49 D CA 1.558 55.556 54.000 -0.003 0.000 0.868 49 D CB 0.161 40.961 40.800 -0.000 0.000 0.943 49 D HN 0.340 nan 8.370 nan 0.000 0.514 50 T N -1.420 113.131 114.554 -0.005 0.000 3.046 50 T HA 0.149 4.499 4.350 0.000 0.000 0.242 50 T C 1.369 176.066 174.700 -0.005 0.000 1.018 50 T CA -0.192 61.905 62.100 -0.004 0.000 1.131 50 T CB 0.019 68.885 68.868 -0.004 0.000 0.904 50 T HN 0.170 nan 8.240 nan 0.000 0.459 51 I N -1.075 119.489 120.570 -0.010 0.000 3.205 51 I HA 0.652 4.822 4.170 0.000 0.000 0.310 51 I C -0.848 175.256 176.117 -0.021 0.000 1.089 51 I CA -1.414 59.879 61.300 -0.012 0.000 1.023 51 I CB 1.576 39.568 38.000 -0.012 0.000 1.269 51 I HN -0.130 nan 8.210 nan 0.000 0.512 52 E N 2.234 122.420 120.200 -0.023 0.000 2.081 52 E HA 0.269 4.619 4.350 0.000 0.000 0.281 52 E C -0.701 175.870 176.600 -0.049 0.000 0.986 52 E CA -0.489 55.884 56.400 -0.045 0.000 0.796 52 E CB 1.272 30.955 29.700 -0.029 0.000 1.085 52 E HN 0.722 nan 8.360 nan 0.000 0.398 53 T N 0.813 115.329 114.554 -0.064 0.000 2.927 53 T HA 0.522 4.872 4.350 0.000 0.000 0.281 53 T C 0.355 175.031 174.700 -0.040 0.000 0.998 53 T CA -1.056 61.019 62.100 -0.042 0.000 1.019 53 T CB 1.431 70.282 68.868 -0.028 0.000 1.061 53 T HN 0.469 nan 8.240 nan 0.000 0.518 54 R N -0.174 120.320 120.500 -0.009 0.000 2.606 54 R HA 0.538 4.878 4.340 0.000 0.000 0.249 54 R C -0.991 175.355 176.300 0.076 0.000 1.127 54 R CA -1.079 55.034 56.100 0.022 0.000 1.133 54 R CB 0.328 30.635 30.300 0.012 0.000 1.243 54 R HN 0.628 nan 8.270 nan 0.000 0.558 55 Y N 0.992 121.273 120.300 -0.031 0.000 2.365 55 Y HA 0.422 4.972 4.550 0.000 0.000 0.340 55 Y C -1.314 174.575 175.900 -0.018 0.000 1.016 55 Y CA -0.866 57.219 58.100 -0.024 0.000 1.196 55 Y CB 0.955 39.407 38.460 -0.015 0.000 1.167 55 Y HN 0.326 nan 8.280 nan 0.000 0.509 56 V N 6.786 126.469 119.914 -0.386 0.000 2.638 56 V HA 0.291 4.411 4.120 0.000 0.000 0.306 56 V C -0.662 175.143 176.094 -0.482 0.000 1.052 56 V CA -1.120 60.932 62.300 -0.413 0.000 0.885 56 V CB 1.797 33.513 31.823 -0.178 0.000 0.999 56 V HN 0.696 nan 8.190 nan 0.000 0.424 57 Q N 2.185 121.706 119.800 -0.464 0.000 2.441 57 Q HA 0.340 4.680 4.340 0.000 0.000 0.234 57 Q C -0.159 175.758 176.000 -0.138 0.000 1.078 57 Q CA -0.157 55.474 55.803 -0.287 0.000 0.907 57 Q CB 0.816 29.402 28.738 -0.253 0.000 1.269 57 Q HN 0.853 nan 8.270 nan 0.000 0.502 58 S N 1.606 117.254 115.700 -0.087 0.000 2.525 58 S HA 0.038 4.508 4.470 0.000 0.000 0.285 58 S C 0.569 175.145 174.600 -0.040 0.000 1.283 58 S CA -0.200 57.967 58.200 -0.055 0.000 1.072 58 S CB 1.064 64.243 63.200 -0.034 0.000 0.867 58 S HN 0.627 nan 8.310 nan 0.000 0.492 59 S N 1.917 117.593 115.700 -0.040 0.000 2.512 59 S HA 0.084 4.554 4.470 0.000 0.000 0.216 59 S C 0.385 174.969 174.600 -0.026 0.000 1.006 59 S CA -0.200 57.981 58.200 -0.031 0.000 0.915 59 S CB 0.217 63.397 63.200 -0.034 0.000 0.824 59 S HN 0.627 nan 8.310 nan 0.000 0.497 60 Q N 2.360 122.144 119.800 -0.027 0.000 2.414 60 Q HA 0.279 4.619 4.340 0.000 0.000 0.288 60 Q C 0.463 176.450 176.000 -0.021 0.000 1.086 60 Q CA 0.489 56.278 55.803 -0.024 0.000 0.943 60 Q CB 0.118 28.842 28.738 -0.023 0.000 1.282 60 Q HN 0.419 nan 8.270 nan 0.000 0.438 61 T N -2.405 112.136 114.554 -0.020 0.000 2.903 61 T HA 0.603 4.953 4.350 0.000 0.000 0.299 61 T C 0.019 174.707 174.700 -0.019 0.000 1.093 61 T CA -0.961 61.128 62.100 -0.019 0.000 1.002 61 T CB 0.636 69.492 68.868 -0.021 0.000 1.127 61 T HN 0.461 nan 8.240 nan 0.000 0.488 62 L N 0.937 122.149 121.223 -0.019 0.000 2.667 62 L HA 0.268 4.608 4.340 0.000 0.000 0.232 62 L C 1.155 178.014 176.870 -0.018 0.000 1.138 62 L CA -0.185 54.644 54.840 -0.019 0.000 0.921 62 L CB -0.417 41.630 42.059 -0.021 0.000 1.180 62 L HN 0.638 nan 8.230 nan 0.000 0.487 63 D N 1.039 121.428 120.400 -0.017 0.000 2.133 63 D HA -0.277 4.363 4.640 0.000 0.000 0.192 63 D C 1.915 178.209 176.300 -0.009 0.000 1.001 63 D CA 1.434 55.424 54.000 -0.016 0.000 0.844 63 D CB 0.091 40.879 40.800 -0.020 0.000 0.944 63 D HN 0.336 nan 8.370 nan 0.000 0.447 64 E N -0.754 119.442 120.200 -0.006 0.000 2.338 64 E HA -0.059 4.291 4.350 0.000 0.000 0.197 64 E C 1.371 177.984 176.600 0.023 0.000 1.007 64 E CA 0.391 56.795 56.400 0.007 0.000 0.849 64 E CB 0.039 29.742 29.700 0.005 0.000 0.774 64 E HN 0.301 nan 8.360 nan 0.000 0.506 65 M N 0.526 120.128 119.600 0.004 0.000 2.428 65 M HA 0.050 4.530 4.480 0.000 0.000 0.239 65 M C 0.567 176.857 176.300 -0.015 0.000 1.121 65 M CA -0.218 55.077 55.300 -0.009 0.000 1.019 65 M CB 0.570 33.148 32.600 -0.036 0.000 1.485 65 M HN -0.040 nan 8.290 nan 0.000 0.484 66 S N -0.496 115.202 115.700 -0.003 0.000 2.584 66 S HA 0.124 4.594 4.470 0.000 0.000 0.270 66 S C 1.202 175.805 174.600 0.005 0.000 1.346 66 S CA -0.839 57.352 58.200 -0.015 0.000 1.018 66 S CB 1.285 64.474 63.200 -0.019 0.000 0.899 66 S HN 0.088 nan 8.310 nan 0.000 0.542 67 V N 1.318 121.208 119.914 -0.039 0.000 2.490 67 V HA -0.119 4.001 4.120 0.000 0.000 0.250 67 V C 2.759 178.832 176.094 -0.036 0.000 1.061 67 V CA 2.332 64.599 62.300 -0.055 0.000 1.064 67 V CB -1.201 30.487 31.823 -0.225 0.000 0.670 67 V HN 1.013 nan 8.190 nan 0.000 0.461 68 E N 0.224 120.398 120.200 -0.043 0.000 2.077 68 E HA -0.203 4.147 4.350 0.000 0.000 0.193 68 E C 2.433 179.016 176.600 -0.029 0.000 0.989 68 E CA 1.715 58.092 56.400 -0.039 0.000 0.800 68 E CB -0.407 29.280 29.700 -0.023 0.000 0.746 68 E HN 0.492 nan 8.360 nan 0.000 0.452 69 S N -1.252 114.450 115.700 0.004 0.000 2.371 69 S HA -0.112 4.358 4.470 0.000 0.000 0.224 69 S C 1.803 176.428 174.600 0.041 0.000 1.029 69 S CA 0.938 59.146 58.200 0.013 0.000 0.978 69 S CB -0.592 62.625 63.200 0.028 0.000 0.833 69 S HN 0.428 nan 8.310 nan 0.000 0.466 70 F N 1.953 121.854 119.950 -0.082 0.000 2.134 70 F HA 0.129 4.656 4.527 0.000 0.000 0.299 70 F C 1.576 177.286 175.800 -0.149 0.000 1.097 70 F CA 1.458 59.408 58.000 -0.083 0.000 1.264 70 F CB -0.144 38.835 39.000 -0.035 0.000 1.001 70 F HN 0.210 nan 8.300 nan 0.000 0.479 71 L N -0.904 120.199 121.223 -0.200 0.000 2.607 71 L HA 0.255 4.595 4.340 0.000 0.000 0.228 71 L C 1.676 178.376 176.870 -0.284 0.000 1.123 71 L CA 0.413 54.991 54.840 -0.436 0.000 0.890 71 L CB -0.449 41.299 42.059 -0.518 0.000 1.103 71 L HN 0.163 nan 8.230 nan 0.000 0.468 72 G N 1.079 109.769 108.800 -0.184 0.000 3.639 72 G HA2 0.287 4.247 3.960 0.000 0.000 0.279 72 G HA3 0.287 4.247 3.960 0.000 0.000 0.279 72 G C 0.214 175.037 174.900 -0.128 0.000 1.312 72 G CA -0.266 44.747 45.100 -0.144 0.000 1.355 72 G HN 0.180 nan 8.290 nan 0.000 0.595 73 R N -0.051 120.367 120.500 -0.136 0.000 2.628 73 R HA 0.385 4.725 4.340 0.000 0.000 0.288 73 R C -0.576 175.679 176.300 -0.075 0.000 0.980 73 R CA -0.618 55.418 56.100 -0.107 0.000 0.891 73 R CB 1.850 32.083 30.300 -0.112 0.000 1.188 73 R HN 0.120 nan 8.270 nan 0.000 0.450 74 S N 0.923 116.587 115.700 -0.061 0.000 2.516 74 S HA 0.329 4.799 4.470 0.000 0.000 0.282 74 S C 0.145 174.800 174.600 0.092 0.000 1.286 74 S CA -0.139 58.063 58.200 0.002 0.000 1.066 74 S CB 1.005 64.185 63.200 -0.033 0.000 0.884 74 S HN 0.703 nan 8.310 nan 0.000 0.491 75 G N 0.859 109.747 108.800 0.148 0.000 2.563 75 G HA2 0.460 4.420 3.960 0.000 0.000 0.302 75 G HA3 0.460 4.420 3.960 0.000 0.000 0.302 75 G C -0.739 174.182 174.900 0.034 0.000 1.301 75 G CA -0.587 44.592 45.100 0.132 0.000 0.965 75 G HN 0.804 nan 8.290 nan 0.000 0.480 76 C N 1.905 121.106 119.300 -0.165 0.000 2.637 76 C HA 0.445 4.905 4.460 0.000 0.000 0.418 76 C C 1.691 176.483 174.990 -0.330 0.000 1.319 76 C CA -0.173 58.467 59.018 -0.631 0.000 1.949 76 C CB -1.365 26.017 27.740 -0.598 0.000 2.639 76 C HN 0.622 nan 8.230 nan 0.000 0.594 77 I N 1.298 121.666 120.570 -0.337 0.000 4.327 77 I HA 0.463 4.633 4.170 0.000 0.000 0.331 77 I C -0.073 175.924 176.117 -0.201 0.000 1.348 77 I CA 0.064 61.259 61.300 -0.176 0.000 1.152 77 I CB -0.220 37.739 38.000 -0.068 0.000 1.151 77 I HN 0.731 nan 8.210 nan 0.000 0.410 78 H N 1.131 119.890 119.070 -0.518 0.000 3.081 78 H HA 0.437 4.993 4.556 0.000 0.000 0.322 78 H C -1.887 173.101 175.328 -0.567 0.000 1.266 78 H CA -0.709 54.918 56.048 -0.702 0.000 1.279 78 H CB 1.597 30.529 29.762 -1.385 0.000 1.954 78 H HN 0.209 nan 8.280 nan 0.000 0.530 79 E N 2.705 122.248 120.200 -1.095 0.000 2.267 79 E HA 0.311 4.661 4.350 0.000 0.000 0.248 79 E C -1.036 175.002 176.600 -0.936 0.000 0.899 79 E CA -0.759 55.175 56.400 -0.777 0.000 0.764 79 E CB 1.883 31.321 29.700 -0.437 0.000 1.227 79 E HN 0.389 nan 8.360 nan 0.000 0.421 80 S N 2.468 117.711 115.700 -0.762 0.000 2.513 80 S HA 0.344 4.814 4.470 0.000 0.000 0.276 80 S C -0.287 174.206 174.600 -0.178 0.000 1.254 80 S CA -0.494 57.473 58.200 -0.388 0.000 1.053 80 S CB 0.581 63.727 63.200 -0.090 0.000 0.958 80 S HN 0.265 nan 8.310 nan 0.000 0.491 81 V N 6.935 126.780 119.914 -0.115 0.000 2.448 81 V HA 0.467 4.587 4.120 0.000 0.000 0.295 81 V C -0.421 175.648 176.094 -0.042 0.000 1.025 81 V CA -0.636 61.621 62.300 -0.072 0.000 0.859 81 V CB 1.437 33.214 31.823 -0.077 0.000 0.988 81 V HN 0.814 nan 8.190 nan 0.000 0.431 82 L N 4.176 125.382 121.223 -0.029 0.000 2.366 82 L HA 0.505 4.845 4.340 0.000 0.000 0.266 82 L C -0.839 176.011 176.870 -0.033 0.000 1.010 82 L CA -0.253 54.562 54.840 -0.041 0.000 0.879 82 L CB 1.439 43.478 42.059 -0.034 0.000 1.228 82 L HN 0.577 nan 8.230 nan 0.000 0.439 83 D N 4.165 124.542 120.400 -0.038 0.000 2.427 83 D HA 0.245 4.885 4.640 0.000 0.000 0.226 83 D C -0.116 176.176 176.300 -0.013 0.000 1.076 83 D CA -0.436 53.553 54.000 -0.018 0.000 0.849 83 D CB 1.085 41.874 40.800 -0.019 0.000 1.052 83 D HN 0.111 nan 8.370 nan 0.000 0.515 84 I N 5.429 126.007 120.570 0.014 0.000 2.406 84 I HA 0.011 4.181 4.170 0.000 0.000 0.293 84 I C 1.263 177.410 176.117 0.049 0.000 1.101 84 I CA 0.050 61.376 61.300 0.044 0.000 1.334 84 I CB 0.539 38.618 38.000 0.132 0.000 1.421 84 I HN 0.280 nan 8.210 nan 0.000 0.513 85 V N 5.537 125.473 119.914 0.035 0.000 2.721 85 V HA 0.018 4.138 4.120 0.000 0.000 0.236 85 V C 1.019 177.135 176.094 0.038 0.000 1.116 85 V CA 1.132 63.449 62.300 0.029 0.000 1.148 85 V CB -0.114 31.717 31.823 0.014 0.000 0.886 85 V HN 0.830 nan 8.190 nan 0.000 0.490 86 D N -2.525 117.900 120.400 0.042 0.000 2.497 86 D HA 0.129 4.769 4.640 0.000 0.000 0.256 86 D C -0.002 176.335 176.300 0.062 0.000 1.273 86 D CA -0.075 53.952 54.000 0.046 0.000 0.812 86 D CB -0.027 40.791 40.800 0.031 0.000 1.190 86 D HN 0.313 nan 8.370 nan 0.000 0.524 87 N N 0.182 118.929 118.700 0.078 0.000 2.664 87 N HA 0.069 4.809 4.740 0.000 0.000 0.268 87 N C -0.838 174.752 175.510 0.133 0.000 1.222 87 N CA -0.513 52.596 53.050 0.099 0.000 0.805 87 N CB 0.402 38.931 38.487 0.071 0.000 1.399 87 N HN -0.051 nan 8.380 nan 0.000 0.547 88 Y N 3.610 123.939 120.300 0.048 0.000 2.165 88 Y HA -0.087 4.463 4.550 0.000 0.000 0.286 88 Y C 1.584 177.539 175.900 0.091 0.000 1.155 88 Y CA 2.149 60.284 58.100 0.057 0.000 1.164 88 Y CB 0.051 38.538 38.460 0.045 0.000 0.978 88 Y HN 0.633 nan 8.280 nan 0.000 0.513 89 N N -0.446 118.383 118.700 0.216 0.000 2.205 89 N HA -0.183 4.557 4.740 0.000 0.000 0.186 89 N C 0.802 176.446 175.510 0.223 0.000 1.015 89 N CA 1.156 54.317 53.050 0.184 0.000 0.862 89 N CB -0.079 38.508 38.487 0.167 0.000 0.986 89 N HN 0.386 nan 8.380 nan 0.000 0.429 90 D N 0.176 120.667 120.400 0.152 0.000 2.301 90 D HA -0.005 4.635 4.640 0.000 0.000 0.206 90 D C 1.279 177.555 176.300 -0.039 0.000 0.979 90 D CA 0.787 54.863 54.000 0.127 0.000 0.874 90 D CB 0.150 40.989 40.800 0.066 0.000 0.968 90 D HN 0.245 nan 8.370 nan 0.000 0.510 91 Q N -0.212 119.550 119.800 -0.064 0.000 2.319 91 Q HA 0.088 4.428 4.340 0.000 0.000 0.209 91 Q C 1.334 177.213 176.000 -0.201 0.000 0.884 91 Q CA 0.101 55.820 55.803 -0.140 0.000 0.938 91 Q CB 0.603 29.290 28.738 -0.085 0.000 1.098 91 Q HN 0.097 nan 8.270 nan 0.000 0.517 92 S N 0.032 115.584 115.700 -0.247 0.000 2.671 92 S HA 0.165 4.635 4.470 0.000 0.000 0.220 92 S C 0.069 174.648 174.600 -0.036 0.000 0.951 92 S CA -0.514 57.484 58.200 -0.335 0.000 0.932 92 S CB -0.360 62.327 63.200 -0.854 0.000 0.777 92 S HN 0.342 nan 8.310 nan 0.000 0.508 93 F N -1.728 118.148 119.950 -0.123 0.000 2.668 93 F HA 0.861 5.388 4.527 0.000 0.000 0.309 93 F C -0.772 175.073 175.800 0.075 0.000 1.117 93 F CA -0.685 57.308 58.000 -0.012 0.000 0.951 93 F CB 1.338 40.381 39.000 0.071 0.000 1.323 93 F HN -0.033 nan 8.300 nan 0.000 0.451 94 T N 0.581 115.173 114.554 0.062 0.000 2.665 94 T HA 0.636 4.986 4.350 0.000 0.000 0.303 94 T C -2.203 172.619 174.700 0.203 0.000 1.334 94 T CA -0.613 61.469 62.100 -0.029 0.000 1.011 94 T CB 1.678 70.535 68.868 -0.018 0.000 1.573 94 T HN 1.183 nan 8.240 nan 0.000 0.492 95 K N 0.168 120.669 120.400 0.168 0.000 2.551 95 K HA 0.638 4.958 4.320 0.000 0.000 0.269 95 K C -2.283 174.474 176.600 0.263 0.000 0.949 95 K CA -1.020 55.396 56.287 0.215 0.000 0.849 95 K CB 1.913 34.501 32.500 0.147 0.000 1.411 95 K HN 0.562 nan 8.250 nan 0.000 0.432 96 W N 2.802 124.112 121.300 0.016 0.000 3.097 96 W HA 0.378 5.038 4.660 0.000 0.000 0.335 96 W C -1.536 174.931 176.519 -0.087 0.000 1.114 96 W CA -0.838 56.458 57.345 -0.082 0.000 1.231 96 W CB 1.588 30.890 29.460 -0.263 0.000 1.388 96 W HN 0.704 nan 8.180 nan 0.000 0.485 97 N N 6.503 124.877 118.700 -0.543 0.000 2.415 97 N HA 0.155 4.895 4.740 0.000 0.000 0.250 97 N C 0.013 174.791 175.510 -1.220 0.000 1.127 97 N CA -0.092 52.599 53.050 -0.598 0.000 0.945 97 N CB 0.383 38.682 38.487 -0.313 0.000 1.196 97 N HN 0.493 nan 8.380 nan 0.000 0.499 98 I N 3.221 123.087 120.570 -1.175 0.000 2.845 98 I HA -0.150 4.020 4.170 0.000 0.000 0.296 98 I C 0.343 175.972 176.117 -0.814 0.000 1.216 98 I CA 0.420 60.879 61.300 -1.400 0.000 1.438 98 I CB -0.020 37.573 38.000 -0.678 0.000 1.342 98 I HN 0.682 nan 8.210 nan 0.000 0.577 99 N N 4.772 123.060 118.700 -0.687 0.000 3.322 99 N HA 0.305 5.045 4.740 0.000 0.000 0.233 99 N C -1.138 174.267 175.510 -0.175 0.000 1.399 99 N CA -0.879 51.979 53.050 -0.320 0.000 0.894 99 N CB 0.799 39.119 38.487 -0.279 0.000 1.440 99 N HN 0.427 nan 8.380 nan 0.000 0.503 100 L N 0.401 121.466 121.223 -0.264 0.000 3.062 100 L HA 0.337 4.677 4.340 0.000 0.000 0.255 100 L C 0.575 177.289 176.870 -0.262 0.000 1.274 100 L CA -0.172 54.503 54.840 -0.275 0.000 1.047 100 L CB 0.037 41.818 42.059 -0.462 0.000 1.402 100 L HN 0.586 nan 8.230 nan 0.000 0.550 101 Q N -0.524 119.115 119.800 -0.270 0.000 2.317 101 Q HA 0.079 4.419 4.340 0.000 0.000 0.220 101 Q C 1.042 176.885 176.000 -0.262 0.000 0.873 101 Q CA 0.300 55.898 55.803 -0.342 0.000 0.936 101 Q CB 0.858 29.302 28.738 -0.490 0.000 1.105 101 Q HN 0.560 nan 8.270 nan 0.000 0.520 102 E N 0.023 120.147 120.200 -0.127 0.000 2.371 102 E HA 0.058 4.408 4.350 0.000 0.000 0.194 102 E C 0.111 176.664 176.600 -0.077 0.000 1.012 102 E CA 0.440 56.799 56.400 -0.069 0.000 0.860 102 E CB 0.407 30.127 29.700 0.033 0.000 0.811 102 E HN 0.123 nan 8.360 nan 0.000 0.502 103 M N -0.024 119.521 119.600 -0.092 0.000 2.114 103 M HA 0.328 4.808 4.480 0.000 0.000 0.332 103 M C 0.616 176.891 176.300 -0.040 0.000 1.014 103 M CA -0.561 54.699 55.300 -0.066 0.000 0.956 103 M CB 1.061 33.610 32.600 -0.085 0.000 1.551 103 M HN -0.078 nan 8.290 nan 0.000 0.427 104 A N 3.324 126.163 122.820 0.032 0.000 1.948 104 A HA -0.201 4.119 4.320 0.000 0.000 0.220 104 A C 1.887 179.556 177.584 0.141 0.000 1.177 104 A CA 1.728 53.864 52.037 0.165 0.000 0.636 104 A CB -0.347 18.798 19.000 0.242 0.000 0.815 104 A HN 0.871 nan 8.150 nan 0.000 0.449 105 Q N -0.714 119.125 119.800 0.064 0.000 2.030 105 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 105 Q C 2.241 178.263 176.000 0.037 0.000 0.986 105 Q CA 1.919 57.747 55.803 0.041 0.000 0.843 105 Q CB -0.452 28.291 28.738 0.008 0.000 0.904 105 Q HN 0.960 nan 8.270 nan 0.000 0.420 106 I N -1.661 118.934 120.570 0.041 0.000 2.716 106 I HA -0.092 4.078 4.170 0.000 0.000 0.259 106 I C 2.477 178.713 176.117 0.199 0.000 1.172 106 I CA 0.778 62.136 61.300 0.097 0.000 1.478 106 I CB -0.144 37.944 38.000 0.147 0.000 1.104 106 I HN -0.003 nan 8.210 nan 0.000 0.439 107 R N 1.491 122.047 120.500 0.093 0.000 2.091 107 R HA -0.194 4.146 4.340 0.000 0.000 0.238 107 R C 2.628 179.030 176.300 0.169 0.000 1.136 107 R CA 1.677 57.802 56.100 0.041 0.000 0.959 107 R CB -0.381 29.777 30.300 -0.237 0.000 0.856 107 R HN 0.391 nan 8.270 nan 0.000 0.437 108 R N 0.557 121.198 120.500 0.235 0.000 2.096 108 R HA -0.109 4.231 4.340 0.000 0.000 0.235 108 R C 1.918 178.339 176.300 0.202 0.000 1.127 108 R CA 1.645 57.917 56.100 0.287 0.000 0.968 108 R CB 0.047 30.494 30.300 0.245 0.000 0.861 108 R HN 0.220 nan 8.270 nan 0.000 0.440 109 K N -0.556 119.908 120.400 0.106 0.000 2.025 109 K HA -0.119 4.201 4.320 0.000 0.000 0.207 109 K C 1.986 178.650 176.600 0.106 0.000 1.049 109 K CA 1.445 57.742 56.287 0.018 0.000 0.933 109 K CB -0.206 32.044 32.500 -0.416 0.000 0.714 109 K HN 0.139 nan 8.250 nan 0.000 0.438 110 F N 1.977 122.029 119.950 0.169 0.000 2.171 110 F HA -0.118 4.409 4.527 0.000 0.000 0.300 110 F C 1.724 177.721 175.800 0.328 0.000 1.090 110 F CA 1.186 59.344 58.000 0.263 0.000 1.293 110 F CB -0.055 39.024 39.000 0.131 0.000 1.013 110 F HN 0.053 nan 8.300 nan 0.000 0.486 111 E N -0.271 120.168 120.200 0.398 0.000 2.438 111 E HA -0.058 4.292 4.350 0.000 0.000 0.192 111 E C 1.401 178.214 176.600 0.355 0.000 1.110 111 E CA 0.029 56.673 56.400 0.406 0.000 0.893 111 E CB -0.297 29.620 29.700 0.362 0.000 0.990 111 E HN 0.501 nan 8.360 nan 0.000 0.490 112 M N -0.048 119.623 119.600 0.118 0.000 2.431 112 M HA 0.174 4.654 4.480 0.000 0.000 0.237 112 M C -0.581 175.319 176.300 -0.666 0.000 1.130 112 M CA 0.422 55.553 55.300 -0.282 0.000 1.002 112 M CB 0.469 32.809 32.600 -0.432 0.000 1.524 112 M HN -0.019 nan 8.290 nan 0.000 0.482 113 F N -2.367 117.740 119.950 0.260 0.000 2.603 113 F HA 0.316 4.843 4.527 0.000 0.000 0.317 113 F C 1.170 177.141 175.800 0.286 0.000 1.066 113 F CA -0.869 57.273 58.000 0.237 0.000 0.941 113 F CB 1.410 40.564 39.000 0.256 0.000 1.291 113 F HN -0.313 nan 8.300 nan 0.000 0.472 114 T N -0.827 113.933 114.554 0.344 0.000 2.976 114 T HA 0.066 4.416 4.350 0.000 0.000 0.257 114 T C -0.561 174.077 174.700 -0.105 0.000 1.051 114 T CA 1.143 63.280 62.100 0.062 0.000 1.141 114 T CB -0.097 68.589 68.868 -0.303 0.000 0.881 114 T HN 0.342 nan 8.240 nan 0.000 0.461 115 Y N -0.095 120.488 120.300 0.472 0.000 2.512 115 Y HA 0.682 5.232 4.550 0.000 0.000 0.348 115 Y C -0.320 175.937 175.900 0.595 0.000 0.990 115 Y CA -1.561 56.777 58.100 0.398 0.000 1.033 115 Y CB 1.907 40.468 38.460 0.169 0.000 1.259 115 Y HN 0.051 nan 8.280 nan 0.000 0.461 116 A N 2.576 125.820 122.820 0.706 0.000 2.517 116 A HA 0.792 5.112 4.320 0.000 0.000 0.297 116 A C -1.641 176.247 177.584 0.505 0.000 1.050 116 A CA -0.854 51.574 52.037 0.652 0.000 0.694 116 A CB 1.943 21.400 19.000 0.762 0.000 1.277 116 A HN 0.803 nan 8.150 nan 0.000 0.400 117 R N 1.602 122.302 120.500 0.333 0.000 2.476 117 R HA 0.784 5.125 4.340 0.000 0.000 0.305 117 R C -1.575 174.735 176.300 0.017 0.000 0.965 117 R CA -0.436 55.525 56.100 -0.233 0.000 0.867 117 R CB 0.869 30.963 30.300 -0.344 0.000 1.176 117 R HN 1.094 nan 8.270 nan 0.000 0.447 118 F N -0.198 119.804 119.950 0.088 0.000 2.741 118 F HA 0.482 5.009 4.527 0.000 0.000 0.311 118 F C -1.502 174.494 175.800 0.327 0.000 1.149 118 F CA -1.369 56.754 58.000 0.205 0.000 0.930 118 F CB 0.940 40.102 39.000 0.269 0.000 1.312 118 F HN 0.228 nan 8.300 nan 0.000 0.450 119 D N 0.848 121.540 120.400 0.487 0.000 2.277 119 D HA 0.583 5.223 4.640 0.000 0.000 0.250 119 D C -0.881 175.644 176.300 0.377 0.000 1.032 119 D CA -0.217 54.008 54.000 0.375 0.000 0.947 119 D CB 2.054 43.030 40.800 0.293 0.000 1.159 119 D HN 0.573 nan 8.370 nan 0.000 0.460 120 S N 0.119 115.978 115.700 0.266 0.000 2.536 120 S HA 0.326 4.796 4.470 0.000 0.000 0.298 120 S C -0.466 174.085 174.600 -0.082 0.000 1.083 120 S CA -0.836 57.421 58.200 0.095 0.000 0.995 120 S CB 2.266 65.626 63.200 0.267 0.000 1.058 120 S HN 0.397 nan 8.310 nan 0.000 0.488 121 E N 2.128 122.173 120.200 -0.259 0.000 2.155 121 E HA 0.437 4.787 4.350 0.000 0.000 0.264 121 E C -1.545 174.857 176.600 -0.329 0.000 0.886 121 E CA -0.584 55.669 56.400 -0.244 0.000 0.752 121 E CB 0.685 30.265 29.700 -0.199 0.000 1.133 121 E HN 0.372 nan 8.360 nan 0.000 0.414 122 I N 3.369 123.657 120.570 -0.470 0.000 2.354 122 I HA 0.234 4.404 4.170 0.000 0.000 0.292 122 I C -0.219 175.620 176.117 -0.463 0.000 0.989 122 I CA -0.095 60.902 61.300 -0.505 0.000 1.188 122 I CB 2.037 39.559 38.000 -0.796 0.000 1.342 122 I HN 0.374 nan 8.210 nan 0.000 0.457 123 T N 7.160 121.578 114.554 -0.226 0.000 2.841 123 T HA 0.652 5.002 4.350 0.000 0.000 0.283 123 T C -0.299 174.346 174.700 -0.091 0.000 1.000 123 T CA -0.672 61.337 62.100 -0.152 0.000 0.977 123 T CB 1.302 70.083 68.868 -0.144 0.000 0.979 123 T HN 0.316 nan 8.240 nan 0.000 0.446 124 M N 2.459 121.988 119.600 -0.119 0.000 2.383 124 M HA 0.551 5.031 4.480 0.000 0.000 0.325 124 M C -0.969 175.222 176.300 -0.182 0.000 1.092 124 M CA -1.033 54.165 55.300 -0.170 0.000 0.961 124 M CB 2.295 34.688 32.600 -0.345 0.000 1.672 124 M HN 0.228 nan 8.290 nan 0.000 0.438 125 V N 4.219 124.031 119.914 -0.170 0.000 2.284 125 V HA 0.393 4.513 4.120 0.000 0.000 0.274 125 V C -2.499 173.519 176.094 -0.127 0.000 1.023 125 V CA -1.462 60.717 62.300 -0.202 0.000 0.808 125 V CB 0.928 32.562 31.823 -0.315 0.000 1.035 125 V HN 0.624 nan 8.190 nan 0.000 0.445 126 P HA 0.502 nan 4.420 nan 0.000 0.292 126 P C -0.823 176.462 177.300 -0.025 0.000 1.283 126 P CA -0.384 62.583 63.100 -0.222 0.000 0.835 126 P CB 1.406 32.708 31.700 -0.663 0.000 1.017 127 S N 0.735 116.462 115.700 0.044 0.000 2.614 127 S HA 0.526 4.996 4.470 0.000 0.000 0.288 127 S C -0.726 173.933 174.600 0.098 0.000 1.137 127 S CA -0.787 57.476 58.200 0.105 0.000 0.992 127 S CB 0.703 63.948 63.200 0.076 0.000 1.026 127 S HN 0.082 nan 8.310 nan 0.000 0.486 128 V N 2.562 122.547 119.914 0.118 0.000 2.333 128 V HA 0.694 4.814 4.120 0.000 0.000 0.274 128 V C 0.541 176.662 176.094 0.045 0.000 1.028 128 V CA -0.548 61.799 62.300 0.078 0.000 0.851 128 V CB 0.704 32.560 31.823 0.054 0.000 1.000 128 V HN 1.124 nan 8.190 nan 0.000 0.456 129 A N 4.418 127.262 122.820 0.040 0.000 2.276 129 A HA 0.735 5.055 4.320 0.000 0.000 0.300 129 A C 0.665 178.269 177.584 0.034 0.000 1.235 129 A CA -0.190 51.865 52.037 0.031 0.000 0.867 129 A CB 0.543 19.558 19.000 0.024 0.000 1.137 129 A HN 1.237 nan 8.150 nan 0.000 0.527 130 A N 3.361 126.197 122.820 0.028 0.000 2.671 130 A HA 0.329 4.649 4.320 0.000 0.000 0.306 130 A C 1.010 178.619 177.584 0.041 0.000 1.473 130 A CA -0.317 51.743 52.037 0.039 0.000 1.155 130 A CB -0.310 18.701 19.000 0.017 0.000 1.123 130 A HN 0.897 nan 8.150 nan 0.000 0.545 131 K N 0.614 121.045 120.400 0.052 0.000 2.211 131 K HA -0.078 4.242 4.320 0.000 0.000 0.203 131 K C 0.100 176.723 176.600 0.038 0.000 1.050 131 K CA 1.350 57.660 56.287 0.038 0.000 0.945 131 K CB 0.237 32.759 32.500 0.036 0.000 0.732 131 K HN 0.582 nan 8.250 nan 0.000 0.451 132 D N -1.962 118.482 120.400 0.074 0.000 2.469 132 D HA 0.133 4.773 4.640 0.000 0.000 0.213 132 D C 0.910 177.323 176.300 0.188 0.000 1.135 132 D CA 0.563 54.606 54.000 0.072 0.000 0.834 132 D CB 1.528 42.299 40.800 -0.048 0.000 1.009 132 D HN 0.304 nan 8.370 nan 0.000 0.507 133 G N 0.049 108.921 108.800 0.121 0.000 2.380 133 G HA2 -0.168 3.792 3.960 0.000 0.000 0.197 133 G HA3 -0.168 3.792 3.960 0.000 0.000 0.197 133 G C 0.070 174.794 174.900 -0.293 0.000 1.001 133 G CA -0.558 44.506 45.100 -0.060 0.000 0.668 133 G HN 0.441 nan 8.290 nan 0.000 0.483 134 H N -0.690 118.392 119.070 0.020 0.000 2.768 134 H HA 0.642 5.198 4.556 0.000 0.000 0.371 134 H C 1.243 176.547 175.328 -0.042 0.000 1.151 134 H CA -0.348 55.633 56.048 -0.112 0.000 1.165 134 H CB 1.702 31.232 29.762 -0.386 0.000 1.722 134 H HN 0.198 nan 8.280 nan 0.000 0.543 135 I N -0.868 119.756 120.570 0.089 0.000 4.035 135 I HA 0.469 4.639 4.170 0.000 0.000 0.321 135 I C 1.196 177.325 176.117 0.020 0.000 1.289 135 I CA 0.330 61.639 61.300 0.016 0.000 1.236 135 I CB 0.290 38.222 38.000 -0.113 0.000 1.076 135 I HN 0.813 nan 8.210 nan 0.000 0.418 136 G N 2.462 111.285 108.800 0.038 0.000 2.550 136 G HA2 -0.357 3.603 3.960 0.000 0.000 0.277 136 G HA3 -0.357 3.603 3.960 0.000 0.000 0.277 136 G C -0.104 174.888 174.900 0.154 0.000 1.190 136 G CA 0.586 45.714 45.100 0.048 0.000 0.971 136 G HN 0.787 nan 8.290 nan 0.000 0.559 137 H N 0.525 119.622 119.070 0.045 0.000 2.786 137 H HA 0.495 5.051 4.556 0.000 0.000 0.284 137 H C -0.308 175.070 175.328 0.084 0.000 1.104 137 H CA -1.056 55.047 56.048 0.092 0.000 1.339 137 H CB -0.002 29.776 29.762 0.027 0.000 1.427 137 H HN 0.320 nan 8.280 nan 0.000 0.497 138 I N 6.085 126.628 120.570 -0.045 0.000 2.352 138 I HA 0.094 4.264 4.170 0.000 0.000 0.290 138 I C 0.087 176.072 176.117 -0.220 0.000 1.036 138 I CA -0.406 60.845 61.300 -0.082 0.000 1.336 138 I CB 1.220 39.244 38.000 0.041 0.000 1.407 138 I HN 0.310 nan 8.210 nan 0.000 0.497 139 V N 7.507 127.310 119.914 -0.185 0.000 2.531 139 V HA 0.477 4.597 4.120 0.000 0.000 0.301 139 V C 0.167 176.280 176.094 0.030 0.000 1.034 139 V CA -0.671 61.553 62.300 -0.127 0.000 0.865 139 V CB 2.072 33.800 31.823 -0.158 0.000 0.995 139 V HN 0.573 nan 8.190 nan 0.000 0.424 140 M N 3.920 123.607 119.600 0.144 0.000 2.578 140 M HA 0.572 5.052 4.480 0.000 0.000 0.321 140 M C -0.556 175.626 176.300 -0.197 0.000 1.182 140 M CA -0.437 54.846 55.300 -0.029 0.000 0.965 140 M CB 1.743 34.362 32.600 0.032 0.000 1.694 140 M HN 0.745 nan 8.290 nan 0.000 0.461 141 Q N 1.621 121.117 119.800 -0.507 0.000 2.310 141 Q HA 0.475 4.815 4.340 0.000 0.000 0.270 141 Q C -2.215 173.424 176.000 -0.603 0.000 1.025 141 Q CA -0.386 55.036 55.803 -0.634 0.000 0.772 141 Q CB 1.787 30.160 28.738 -0.609 0.000 1.253 141 Q HN 0.629 nan 8.270 nan 0.000 0.450 142 Y N 3.115 123.360 120.300 -0.093 0.000 2.328 142 Y HA 0.445 4.995 4.550 0.000 0.000 0.333 142 Y C -0.156 175.770 175.900 0.044 0.000 0.958 142 Y CA -0.652 57.487 58.100 0.065 0.000 1.167 142 Y CB 1.759 40.284 38.460 0.108 0.000 1.151 142 Y HN 0.573 nan 8.280 nan 0.000 0.470 143 M N 4.846 124.598 119.600 0.253 0.000 2.311 143 M HA 0.408 4.888 4.480 0.000 0.000 0.325 143 M C -1.806 174.607 176.300 0.188 0.000 1.061 143 M CA -0.871 54.525 55.300 0.161 0.000 0.957 143 M CB 1.569 34.245 32.600 0.127 0.000 1.646 143 M HN 0.813 nan 8.290 nan 0.000 0.434 144 Y N 5.293 125.594 120.300 0.002 0.000 2.383 144 Y HA 0.531 5.081 4.550 0.000 0.000 0.344 144 Y C -1.324 174.549 175.900 -0.046 0.000 0.986 144 Y CA -0.898 57.198 58.100 -0.006 0.000 1.175 144 Y CB 0.861 39.309 38.460 -0.019 0.000 1.152 144 Y HN 0.443 nan 8.280 nan 0.000 0.511 145 V N 9.606 129.307 119.914 -0.355 0.000 2.277 145 V HA 0.259 4.379 4.120 0.000 0.000 0.269 145 V C -2.183 173.538 176.094 -0.621 0.000 1.036 145 V CA -2.071 59.964 62.300 -0.443 0.000 0.821 145 V CB 0.508 32.175 31.823 -0.260 0.000 1.052 145 V HN 0.749 nan 8.190 nan 0.000 0.462 146 P HA 0.148 nan 4.420 nan 0.000 0.269 146 P C -2.484 174.642 177.300 -0.291 0.000 1.215 146 P CA -1.142 61.613 63.100 -0.575 0.000 0.780 146 P CB -0.200 31.242 31.700 -0.430 0.000 0.898 147 P HA -0.029 nan 4.420 nan 0.000 0.261 147 P C 0.909 178.133 177.300 -0.128 0.000 1.183 147 P CA 1.215 64.231 63.100 -0.141 0.000 0.761 147 P CB -0.009 31.625 31.700 -0.110 0.000 0.785 148 G N 2.151 110.880 108.800 -0.119 0.000 2.376 148 G HA2 -0.134 3.826 3.960 0.000 0.000 0.208 148 G HA3 -0.134 3.826 3.960 0.000 0.000 0.208 148 G C 0.375 175.213 174.900 -0.104 0.000 1.032 148 G CA 0.042 45.083 45.100 -0.098 0.000 0.641 148 G HN 0.839 nan 8.290 nan 0.000 0.503 149 A N 2.333 125.070 122.820 -0.139 0.000 2.425 149 A HA 0.602 4.922 4.320 0.000 0.000 0.242 149 A C -1.223 176.270 177.584 -0.152 0.000 1.077 149 A CA 0.043 51.990 52.037 -0.150 0.000 0.781 149 A CB -0.174 18.706 19.000 -0.200 0.000 1.020 149 A HN 0.442 nan 8.150 nan 0.000 0.494 150 P HA 0.246 nan 4.420 nan 0.000 0.271 150 P C -0.822 176.334 177.300 -0.239 0.000 1.220 150 P CA 0.318 63.323 63.100 -0.157 0.000 0.768 150 P CB 0.476 32.096 31.700 -0.133 0.000 0.848 151 I N 5.954 126.411 120.570 -0.189 0.000 2.342 151 I HA 0.204 4.375 4.170 0.000 0.000 0.291 151 I C -1.628 174.343 176.117 -0.245 0.000 1.010 151 I CA -2.473 58.698 61.300 -0.215 0.000 1.308 151 I CB 1.333 39.261 38.000 -0.120 0.000 1.400 151 I HN 0.198 nan 8.210 nan 0.000 0.488 152 P HA 0.055 nan 4.420 nan 0.000 0.271 152 P C 0.300 177.543 177.300 -0.095 0.000 1.216 152 P CA -0.077 62.761 63.100 -0.437 0.000 0.771 152 P CB 0.762 31.804 31.700 -1.097 0.000 0.864 153 T N -1.872 112.654 114.554 -0.046 0.000 3.044 153 T HA 0.188 4.538 4.350 0.000 0.000 0.260 153 T C 0.593 175.346 174.700 0.088 0.000 1.019 153 T CA 0.078 62.245 62.100 0.112 0.000 0.921 153 T CB -0.308 68.614 68.868 0.091 0.000 1.053 153 T HN 0.597 nan 8.240 nan 0.000 0.533 154 T N -0.632 113.791 114.554 -0.219 0.000 2.843 154 T HA 0.461 4.811 4.350 0.000 0.000 0.302 154 T C 0.711 175.044 174.700 -0.613 0.000 1.232 154 T CA -1.078 60.825 62.100 -0.327 0.000 1.009 154 T CB 2.083 70.926 68.868 -0.042 0.000 1.254 154 T HN 0.175 nan 8.240 nan 0.000 0.504 155 R N 0.148 120.328 120.500 -0.534 0.000 2.285 155 R HA 0.066 4.406 4.340 0.000 0.000 0.213 155 R C -0.006 176.181 176.300 -0.189 0.000 1.068 155 R CA 1.166 57.020 56.100 -0.410 0.000 1.004 155 R CB -0.304 29.880 30.300 -0.192 0.000 0.873 155 R HN 0.547 nan 8.270 nan 0.000 0.467 156 D N 0.797 121.195 120.400 -0.004 0.000 2.501 156 D HA 0.044 4.684 4.640 0.000 0.000 0.224 156 D C -0.618 175.807 176.300 0.208 0.000 1.202 156 D CA -0.195 53.864 54.000 0.099 0.000 0.829 156 D CB 0.105 40.939 40.800 0.058 0.000 1.023 156 D HN 0.268 nan 8.370 nan 0.000 0.499 157 D N 0.812 121.367 120.400 0.259 0.000 2.478 157 D HA -0.124 4.516 4.640 0.000 0.000 0.234 157 D C 1.345 177.737 176.300 0.153 0.000 1.154 157 D CA 0.005 54.086 54.000 0.135 0.000 0.874 157 D CB 1.002 41.741 40.800 -0.101 0.000 1.198 157 D HN 0.236 nan 8.370 nan 0.000 0.455 158 Y N 2.070 122.377 120.300 0.011 0.000 2.403 158 Y HA -0.032 4.518 4.550 0.000 0.000 0.291 158 Y C 1.815 177.706 175.900 -0.016 0.000 1.143 158 Y CA 0.939 59.050 58.100 0.019 0.000 1.257 158 Y CB -0.259 38.200 38.460 -0.001 0.000 0.984 158 Y HN 0.332 nan 8.280 nan 0.000 0.550 159 A N 0.367 122.660 122.820 -0.877 0.000 2.125 159 A HA -0.125 4.195 4.320 0.000 0.000 0.219 159 A C 1.505 178.816 177.584 -0.454 0.000 1.156 159 A CA 1.095 52.626 52.037 -0.842 0.000 0.671 159 A CB -1.452 17.035 19.000 -0.855 0.000 0.794 159 A HN 0.802 nan 8.150 nan 0.000 0.459 160 W N 0.127 121.319 121.300 -0.179 0.000 2.825 160 W HA -0.019 4.641 4.660 0.000 0.000 0.243 160 W C 2.201 178.713 176.519 -0.011 0.000 1.293 160 W CA 0.605 57.901 57.345 -0.082 0.000 1.403 160 W CB -0.043 29.384 29.460 -0.055 0.000 1.134 160 W HN 0.461 nan 8.180 nan 0.000 0.666 161 Q N -0.037 119.853 119.800 0.151 0.000 2.226 161 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 161 Q C 1.429 177.505 176.000 0.126 0.000 0.975 161 Q CA 1.336 57.222 55.803 0.138 0.000 0.866 161 Q CB -0.375 28.421 28.738 0.097 0.000 0.915 161 Q HN 0.054 nan 8.270 nan 0.000 0.440 162 S N -0.651 115.086 115.700 0.062 0.000 3.682 162 S HA -0.173 4.297 4.470 0.000 0.000 0.354 162 S C 0.948 175.576 174.600 0.047 0.000 1.034 162 S CA 0.197 58.427 58.200 0.050 0.000 1.084 162 S CB -1.386 61.893 63.200 0.132 0.000 0.903 162 S HN 0.750 nan 8.310 nan 0.000 0.470 163 G N -0.128 108.686 108.800 0.024 0.000 2.462 163 G HA2 -0.109 3.851 3.960 0.000 0.000 0.220 163 G HA3 -0.109 3.851 3.960 0.000 0.000 0.220 163 G C 1.063 175.975 174.900 0.020 0.000 1.121 163 G CA 1.649 46.768 45.100 0.031 0.000 0.758 163 G HN 0.709 nan 8.290 nan 0.000 0.559 164 T N -1.133 113.421 114.554 -0.001 0.000 3.010 164 T HA 0.130 4.480 4.350 0.000 0.000 0.253 164 T C 0.770 175.460 174.700 -0.016 0.000 0.939 164 T CA -0.565 61.531 62.100 -0.006 0.000 0.910 164 T CB 0.305 69.163 68.868 -0.017 0.000 1.226 164 T HN 0.249 nan 8.240 nan 0.000 0.508 165 N N 1.390 120.067 118.700 -0.039 0.000 2.399 165 N HA 0.508 5.248 4.740 0.000 0.000 0.250 165 N C -0.342 175.170 175.510 0.004 0.000 1.272 165 N CA -0.385 52.634 53.050 -0.052 0.000 0.928 165 N CB 0.522 38.948 38.487 -0.101 0.000 1.158 165 N HN 0.290 nan 8.380 nan 0.000 0.463 166 A N 0.727 123.563 122.820 0.027 0.000 2.301 166 A HA 0.482 4.802 4.320 0.000 0.000 0.298 166 A C -0.476 177.114 177.584 0.011 0.000 1.185 166 A CA -0.281 51.770 52.037 0.025 0.000 0.830 166 A CB 0.547 19.550 19.000 0.006 0.000 1.112 166 A HN 0.479 nan 8.150 nan 0.000 0.508 167 S N 0.479 116.189 115.700 0.016 0.000 2.542 167 S HA 0.638 5.109 4.470 0.000 0.000 0.293 167 S C -0.788 173.794 174.600 -0.030 0.000 1.089 167 S CA -0.477 57.701 58.200 -0.037 0.000 0.961 167 S CB 1.809 64.960 63.200 -0.082 0.000 1.062 167 S HN 0.616 nan 8.310 nan 0.000 0.483 168 V N 3.238 123.121 119.914 -0.052 0.000 2.444 168 V HA 0.517 4.637 4.120 0.000 0.000 0.294 168 V C -1.330 174.815 176.094 0.085 0.000 1.022 168 V CA -0.549 61.821 62.300 0.118 0.000 0.850 168 V CB 0.937 32.891 31.823 0.217 0.000 0.992 168 V HN 0.788 nan 8.190 nan 0.000 0.426 169 F N 3.714 123.804 119.950 0.235 0.000 2.415 169 F HA 0.546 5.073 4.527 0.000 0.000 0.348 169 F C -0.228 175.759 175.800 0.312 0.000 1.119 169 F CA -0.309 57.820 58.000 0.215 0.000 1.069 169 F CB 1.388 40.456 39.000 0.112 0.000 1.124 169 F HN 0.596 nan 8.300 nan 0.000 0.472 170 W N 5.241 126.712 121.300 0.285 0.000 2.736 170 W HA 0.532 5.192 4.660 0.000 0.000 0.335 170 W C -1.442 175.176 176.519 0.166 0.000 1.059 170 W CA -0.843 56.647 57.345 0.241 0.000 1.226 170 W CB 1.329 30.977 29.460 0.314 0.000 1.416 170 W HN 0.453 nan 8.180 nan 0.000 0.505 171 Q N 5.052 124.406 119.800 -0.744 0.000 2.331 171 Q HA 0.143 4.483 4.340 0.000 0.000 0.267 171 Q C -0.054 175.101 176.000 -1.408 0.000 1.006 171 Q CA -0.748 54.592 55.803 -0.772 0.000 0.818 171 Q CB 0.959 29.484 28.738 -0.355 0.000 1.276 171 Q HN 0.662 nan 8.270 nan 0.000 0.450 172 H N 3.259 121.605 119.070 -1.207 0.000 3.125 172 H HA 0.055 4.611 4.556 0.000 0.000 0.310 172 H C 0.554 175.625 175.328 -0.430 0.000 0.980 172 H CA 1.934 57.425 56.048 -0.928 0.000 1.422 172 H CB 0.420 29.994 29.762 -0.314 0.000 1.432 172 H HN 0.977 nan 8.280 nan 0.000 0.577 173 G N 3.836 112.383 108.800 -0.422 0.000 2.179 173 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 173 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 173 G C -0.004 174.770 174.900 -0.210 0.000 0.990 173 G CA 0.010 44.920 45.100 -0.316 0.000 0.646 173 G HN 0.677 nan 8.290 nan 0.000 0.517 174 Q N 0.294 119.957 119.800 -0.230 0.000 2.241 174 Q HA 0.534 4.874 4.340 0.000 0.000 0.262 174 Q C -2.313 173.716 176.000 0.048 0.000 1.014 174 Q CA -1.674 54.064 55.803 -0.108 0.000 0.885 174 Q CB 1.122 29.766 28.738 -0.156 0.000 1.311 174 Q HN 0.161 nan 8.270 nan 0.000 0.461 175 P HA -0.041 nan 4.420 nan 0.000 0.269 175 P C -0.662 176.708 177.300 0.117 0.000 1.211 175 P CA 0.207 63.290 63.100 -0.029 0.000 0.781 175 P CB 0.220 31.947 31.700 0.046 0.000 0.877 176 F N 1.998 122.061 119.950 0.189 0.000 2.572 176 F HA 0.124 4.651 4.527 0.000 0.000 0.370 176 F C -1.146 174.697 175.800 0.072 0.000 1.103 176 F CA -1.346 56.684 58.000 0.050 0.000 1.286 176 F CB -1.001 37.967 39.000 -0.053 0.000 1.105 176 F HN 0.226 nan 8.300 nan 0.000 0.583 177 P HA 0.228 nan 4.420 nan 0.000 0.272 177 P C -0.855 176.540 177.300 0.158 0.000 1.223 177 P CA -0.459 62.781 63.100 0.234 0.000 0.784 177 P CB 1.316 33.164 31.700 0.247 0.000 0.923 178 R N 2.101 122.719 120.500 0.197 0.000 2.594 178 R HA 0.587 4.927 4.340 0.000 0.000 0.265 178 R C -1.600 174.816 176.300 0.193 0.000 1.070 178 R CA -0.615 55.523 56.100 0.064 0.000 0.909 178 R CB 1.118 31.436 30.300 0.030 0.000 1.243 178 R HN 0.514 nan 8.270 nan 0.000 0.455 179 F N -0.765 119.213 119.950 0.047 0.000 2.713 179 F HA 0.668 5.195 4.527 0.000 0.000 0.311 179 F C -1.428 174.395 175.800 0.039 0.000 1.141 179 F CA -0.950 57.082 58.000 0.054 0.000 0.939 179 F CB 1.593 40.633 39.000 0.065 0.000 1.325 179 F HN 0.265 nan 8.300 nan 0.000 0.453 180 S N 1.241 117.093 115.700 0.254 0.000 2.593 180 S HA 0.850 5.321 4.470 0.000 0.000 0.297 180 S C -1.008 173.746 174.600 0.256 0.000 1.112 180 S CA -0.748 57.542 58.200 0.151 0.000 1.043 180 S CB 1.593 64.872 63.200 0.132 0.000 1.054 180 S HN 0.594 nan 8.310 nan 0.000 0.516 181 L N 3.131 124.466 121.223 0.187 0.000 2.408 181 L HA 0.547 4.887 4.340 0.000 0.000 0.268 181 L C -2.313 174.667 176.870 0.183 0.000 0.986 181 L CA -2.105 52.850 54.840 0.191 0.000 0.820 181 L CB 2.605 44.762 42.059 0.164 0.000 1.303 181 L HN 0.422 nan 8.230 nan 0.000 0.411 182 P HA 0.088 nan 4.420 nan 0.000 0.279 182 P C -0.684 176.736 177.300 0.200 0.000 1.276 182 P CA -0.548 62.665 63.100 0.188 0.000 0.801 182 P CB 0.708 32.493 31.700 0.143 0.000 1.127 183 F N 1.274 121.259 119.950 0.057 0.000 2.571 183 F HA 0.026 4.553 4.527 0.000 0.000 0.390 183 F C 0.770 176.543 175.800 -0.044 0.000 1.043 183 F CA 0.081 58.050 58.000 -0.052 0.000 1.164 183 F CB -0.392 38.522 39.000 -0.142 0.000 1.049 183 F HN 0.090 nan 8.300 nan 0.000 0.552 184 L N 4.172 125.102 121.223 -0.487 0.000 2.585 184 L HA 0.132 4.472 4.340 0.000 0.000 0.226 184 L C 1.314 177.879 176.870 -0.507 0.000 1.113 184 L CA -0.007 54.615 54.840 -0.363 0.000 0.876 184 L CB -0.597 41.427 42.059 -0.057 0.000 1.072 184 L HN 0.560 nan 8.230 nan 0.000 0.468 185 S N 0.703 115.774 115.700 -1.048 0.000 2.584 185 S HA 0.164 4.634 4.470 0.000 0.000 0.270 185 S C 1.359 175.727 174.600 -0.385 0.000 1.346 185 S CA -0.479 57.363 58.200 -0.596 0.000 1.018 185 S CB 0.708 63.550 63.200 -0.597 0.000 0.899 185 S HN 0.340 nan 8.310 nan 0.000 0.542 186 I N 0.401 120.866 120.570 -0.174 0.000 3.578 186 I HA 0.394 4.564 4.170 0.000 0.000 0.295 186 I C 0.697 176.781 176.117 -0.056 0.000 1.280 186 I CA -0.258 60.981 61.300 -0.101 0.000 1.347 186 I CB -0.425 37.537 38.000 -0.064 0.000 1.051 186 I HN 0.392 nan 8.210 nan 0.000 0.460 187 A N 0.830 123.626 122.820 -0.041 0.000 2.452 187 A HA 0.628 4.948 4.320 0.000 0.000 0.285 187 A C 1.089 178.701 177.584 0.047 0.000 1.209 187 A CA -0.253 51.785 52.037 0.002 0.000 0.940 187 A CB 0.931 19.955 19.000 0.040 0.000 1.440 187 A HN 0.108 nan 8.150 nan 0.000 0.480 188 S N -0.907 114.774 115.700 -0.032 0.000 2.527 188 S HA 0.444 4.914 4.470 0.000 0.000 0.222 188 S C 0.554 175.059 174.600 -0.160 0.000 0.985 188 S CA 0.758 58.925 58.200 -0.055 0.000 0.921 188 S CB -0.157 62.919 63.200 -0.206 0.000 0.772 188 S HN 1.249 nan 8.310 nan 0.000 0.529 189 A N 0.171 122.915 122.820 -0.127 0.000 2.606 189 A HA 0.695 5.015 4.320 0.000 0.000 0.293 189 A C -1.795 175.799 177.584 0.017 0.000 1.082 189 A CA -0.741 51.199 52.037 -0.160 0.000 0.685 189 A CB 0.561 19.373 19.000 -0.314 0.000 1.284 189 A HN 0.136 nan 8.150 nan 0.000 0.408 190 Y N 0.001 120.433 120.300 0.220 0.000 2.346 190 Y HA 0.406 4.956 4.550 0.000 0.000 0.330 190 Y C -0.250 175.766 175.900 0.193 0.000 1.178 190 Y CA 0.336 58.544 58.100 0.180 0.000 1.331 190 Y CB 0.376 38.907 38.460 0.119 0.000 1.253 190 Y HN 0.521 nan 8.280 nan 0.000 0.529 191 Y N 3.252 123.768 120.300 0.360 0.000 2.350 191 Y HA 0.082 4.633 4.550 0.000 0.000 0.340 191 Y C 1.086 177.094 175.900 0.180 0.000 1.006 191 Y CA -0.451 57.840 58.100 0.318 0.000 1.166 191 Y CB 0.842 39.432 38.460 0.217 0.000 1.168 191 Y HN 0.581 nan 8.280 nan 0.000 0.502 192 M N 2.472 122.246 119.600 0.290 0.000 2.435 192 M HA 0.110 4.590 4.480 0.000 0.000 0.265 192 M C -0.646 175.429 176.300 -0.374 0.000 1.104 192 M CA 0.882 56.201 55.300 0.032 0.000 1.140 192 M CB -0.222 32.494 32.600 0.193 0.000 1.372 192 M HN 0.434 nan 8.290 nan 0.000 0.456 193 F N -1.334 118.733 119.950 0.195 0.000 2.588 193 F HA 0.422 4.949 4.527 0.000 0.000 0.310 193 F C -0.922 175.021 175.800 0.239 0.000 1.082 193 F CA -1.213 56.873 58.000 0.143 0.000 0.929 193 F CB 1.694 40.735 39.000 0.069 0.000 1.254 193 F HN -0.123 nan 8.300 nan 0.000 0.455 194 Y N 1.778 122.131 120.300 0.088 0.000 2.301 194 Y HA 0.264 4.814 4.550 0.000 0.000 0.325 194 Y C -0.782 174.997 175.900 -0.201 0.000 1.103 194 Y CA -0.927 57.131 58.100 -0.071 0.000 1.182 194 Y CB 0.979 39.265 38.460 -0.290 0.000 1.139 194 Y HN 0.586 nan 8.280 nan 0.000 0.443 195 D N 4.198 124.375 120.400 -0.371 0.000 2.801 195 D HA 0.386 5.026 4.640 0.000 0.000 0.232 195 D C -0.013 176.032 176.300 -0.424 0.000 1.128 195 D CA 0.654 54.480 54.000 -0.290 0.000 1.003 195 D CB -0.172 40.605 40.800 -0.039 0.000 1.110 195 D HN 0.763 nan 8.370 nan 0.000 0.477 196 G N 0.125 108.464 108.800 -0.769 0.000 2.682 196 G HA2 0.517 4.477 3.960 0.000 0.000 0.290 196 G HA3 0.517 4.477 3.960 0.000 0.000 0.290 196 G C -1.626 173.120 174.900 -0.257 0.000 1.425 196 G CA -0.679 44.093 45.100 -0.545 0.000 0.807 196 G HN 0.154 nan 8.290 nan 0.000 0.482 197 Y N -1.004 119.375 120.300 0.133 0.000 2.662 197 Y HA 0.430 4.980 4.550 0.000 0.000 0.335 197 Y C 0.509 176.494 175.900 0.142 0.000 1.066 197 Y CA -0.650 57.554 58.100 0.175 0.000 1.116 197 Y CB 2.082 40.612 38.460 0.116 0.000 1.308 197 Y HN 0.545 nan 8.280 nan 0.000 0.502 198 D N -1.242 119.312 120.400 0.257 0.000 2.388 198 D HA 0.400 5.040 4.640 0.000 0.000 0.221 198 D C 0.288 176.647 176.300 0.097 0.000 1.133 198 D CA 0.132 54.211 54.000 0.131 0.000 0.831 198 D CB 0.385 41.220 40.800 0.058 0.000 0.962 198 D HN 0.689 nan 8.370 nan 0.000 0.502 199 G N 0.122 108.995 108.800 0.122 0.000 2.489 199 G HA2 0.389 4.349 3.960 0.000 0.000 0.305 199 G HA3 0.389 4.349 3.960 0.000 0.000 0.305 199 G C -1.603 173.298 174.900 0.003 0.000 1.311 199 G CA -0.472 44.652 45.100 0.040 0.000 0.813 199 G HN 0.071 nan 8.290 nan 0.000 0.480 200 D N -0.697 119.673 120.400 -0.049 0.000 2.696 200 D HA 0.348 4.988 4.640 0.000 0.000 0.269 200 D C 0.688 176.919 176.300 -0.115 0.000 1.319 200 D CA 0.179 54.121 54.000 -0.097 0.000 0.826 200 D CB 0.467 41.234 40.800 -0.056 0.000 1.086 200 D HN 0.613 nan 8.370 nan 0.000 0.481 201 T N -3.521 110.952 114.554 -0.136 0.000 2.907 201 T HA 0.320 4.670 4.350 0.000 0.000 0.290 201 T C 0.965 175.565 174.700 -0.166 0.000 1.066 201 T CA -0.987 61.034 62.100 -0.132 0.000 1.012 201 T CB 0.754 69.513 68.868 -0.182 0.000 1.184 201 T HN 0.092 nan 8.240 nan 0.000 0.522 202 Y N 0.710 120.959 120.300 -0.086 0.000 2.651 202 Y HA 0.124 4.674 4.550 0.000 0.000 0.296 202 Y C 1.610 177.490 175.900 -0.034 0.000 1.150 202 Y CA 0.992 59.047 58.100 -0.075 0.000 1.348 202 Y CB -0.610 37.816 38.460 -0.056 0.000 0.983 202 Y HN 0.737 nan 8.280 nan 0.000 0.555 203 K N -0.064 120.001 120.400 -0.559 0.000 2.387 203 K HA 0.318 4.638 4.320 0.000 0.000 0.203 203 K C -0.134 176.388 176.600 -0.130 0.000 1.030 203 K CA -0.116 55.961 56.287 -0.349 0.000 1.099 203 K CB 0.256 32.443 32.500 -0.522 0.000 0.863 203 K HN 0.044 nan 8.250 nan 0.000 0.529 204 S N 1.829 117.488 115.700 -0.068 0.000 2.576 204 S HA 0.196 4.666 4.470 0.000 0.000 0.276 204 S C -0.090 174.639 174.600 0.215 0.000 1.339 204 S CA -0.628 57.612 58.200 0.066 0.000 1.039 204 S CB 0.777 64.032 63.200 0.092 0.000 0.902 204 S HN 0.272 nan 8.310 nan 0.000 0.516 205 R N 0.955 121.563 120.500 0.180 0.000 2.490 205 R HA 0.302 4.642 4.340 0.000 0.000 0.278 205 R C -0.919 175.500 176.300 0.199 0.000 1.069 205 R CA -0.333 55.864 56.100 0.161 0.000 1.080 205 R CB 0.442 30.775 30.300 0.055 0.000 1.030 205 R HN 0.607 nan 8.270 nan 0.000 0.491 206 Y N 0.632 120.882 120.300 -0.084 0.000 2.429 206 Y HA 0.508 5.058 4.550 0.000 0.000 0.342 206 Y C 0.368 176.162 175.900 -0.176 0.000 1.004 206 Y CA 0.322 58.189 58.100 -0.388 0.000 1.075 206 Y CB 1.689 39.900 38.460 -0.416 0.000 1.214 206 Y HN 0.883 nan 8.280 nan 0.000 0.455 207 G N 2.073 110.533 108.800 -0.566 0.000 2.610 207 G HA2 -0.210 3.750 3.960 0.000 0.000 0.304 207 G HA3 -0.210 3.750 3.960 0.000 0.000 0.304 207 G C 0.522 175.346 174.900 -0.128 0.000 1.309 207 G CA -0.151 44.720 45.100 -0.383 0.000 0.906 207 G HN 1.276 nan 8.290 nan 0.000 0.521 208 T N -1.936 112.554 114.554 -0.107 0.000 3.025 208 T HA -0.016 4.334 4.350 0.000 0.000 0.270 208 T C 2.326 176.809 174.700 -0.363 0.000 1.126 208 T CA 2.115 64.125 62.100 -0.149 0.000 1.105 208 T CB 0.007 68.876 68.868 0.003 0.000 0.884 208 T HN 1.626 nan 8.240 nan 0.000 0.522 209 V N 0.904 120.559 119.914 -0.431 0.000 2.759 209 V HA -0.063 4.057 4.120 0.000 0.000 0.256 209 V C 2.418 178.286 176.094 -0.375 0.000 1.080 209 V CA 1.099 63.031 62.300 -0.613 0.000 1.101 209 V CB -0.429 31.157 31.823 -0.395 0.000 0.698 209 V HN 0.499 nan 8.190 nan 0.000 0.477 210 V N 0.730 120.470 119.914 -0.289 0.000 2.548 210 V HA -0.121 3.999 4.120 0.000 0.000 0.249 210 V C 2.432 178.320 176.094 -0.344 0.000 1.055 210 V CA 2.280 64.431 62.300 -0.248 0.000 1.065 210 V CB -0.507 31.224 31.823 -0.153 0.000 0.681 210 V HN 0.831 nan 8.190 nan 0.000 0.462 211 T N -3.646 110.633 114.554 -0.459 0.000 2.969 211 T HA 0.115 4.465 4.350 0.000 0.000 0.250 211 T C 0.882 175.449 174.700 -0.223 0.000 1.021 211 T CA 0.031 61.880 62.100 -0.418 0.000 1.003 211 T CB -0.154 68.292 68.868 -0.703 0.000 1.040 211 T HN 0.340 nan 8.240 nan 0.000 0.492 212 N N 2.842 121.403 118.700 -0.231 0.000 2.758 212 N HA 0.251 4.991 4.740 0.000 0.000 0.293 212 N C -1.059 174.348 175.510 -0.171 0.000 1.273 212 N CA -0.234 52.728 53.050 -0.147 0.000 1.022 212 N CB 0.153 38.591 38.487 -0.081 0.000 1.334 212 N HN 0.389 nan 8.380 nan 0.000 0.519 213 D N 0.321 120.623 120.400 -0.164 0.000 2.325 213 D HA 0.134 4.774 4.640 0.000 0.000 0.251 213 D C 0.459 176.693 176.300 -0.110 0.000 1.196 213 D CA -0.123 53.786 54.000 -0.151 0.000 0.866 213 D CB 0.948 41.663 40.800 -0.141 0.000 1.101 213 D HN 0.008 nan 8.370 nan 0.000 0.476 214 M N 2.026 121.556 119.600 -0.116 0.000 2.308 214 M HA 0.295 4.775 4.480 0.000 0.000 0.269 214 M C 0.588 176.904 176.300 0.026 0.000 1.040 214 M CA 0.286 55.549 55.300 -0.061 0.000 1.024 214 M CB 0.337 32.857 32.600 -0.133 0.000 1.465 214 M HN 0.616 nan 8.290 nan 0.000 0.517 215 G N -0.611 108.153 108.800 -0.060 0.000 2.500 215 G HA2 -0.127 3.833 3.960 0.000 0.000 0.209 215 G HA3 -0.127 3.833 3.960 0.000 0.000 0.209 215 G C -0.660 174.186 174.900 -0.090 0.000 1.283 215 G CA -0.536 44.527 45.100 -0.061 0.000 0.960 215 G HN 0.214 nan 8.290 nan 0.000 0.528 216 T N -0.025 114.489 114.554 -0.066 0.000 2.907 216 T HA 0.610 4.960 4.350 0.000 0.000 0.292 216 T C -0.791 173.959 174.700 0.084 0.000 1.043 216 T CA -0.329 61.736 62.100 -0.058 0.000 1.003 216 T CB 1.956 70.780 68.868 -0.073 0.000 1.084 216 T HN 1.295 nan 8.240 nan 0.000 0.483 217 L N 2.386 123.694 121.223 0.141 0.000 2.294 217 L HA 0.608 4.948 4.340 0.000 0.000 0.283 217 L C -1.049 175.989 176.870 0.280 0.000 1.015 217 L CA -0.447 54.564 54.840 0.285 0.000 0.831 217 L CB -0.064 42.246 42.059 0.418 0.000 1.217 217 L HN 0.783 nan 8.230 nan 0.000 0.420 218 C N 3.439 122.881 119.300 0.238 0.000 2.319 218 C HA 0.883 5.343 4.460 0.000 0.000 0.335 218 C C 0.275 175.547 174.990 0.469 0.000 1.274 218 C CA -0.450 58.737 59.018 0.282 0.000 1.806 218 C CB 0.521 28.266 27.740 0.009 0.000 2.329 218 C HN 0.923 nan 8.230 nan 0.000 0.524 219 S N 3.172 119.180 115.700 0.513 0.000 2.595 219 S HA 0.935 5.405 4.470 0.000 0.000 0.281 219 S C -1.033 173.648 174.600 0.135 0.000 1.117 219 S CA -0.940 57.429 58.200 0.281 0.000 0.873 219 S CB 1.823 65.143 63.200 0.200 0.000 1.108 219 S HN 0.993 nan 8.310 nan 0.000 0.477 220 R N 0.201 120.550 120.500 -0.251 0.000 2.716 220 R HA 0.615 4.955 4.340 0.000 0.000 0.271 220 R C -1.692 174.428 176.300 -0.300 0.000 1.028 220 R CA -1.083 54.830 56.100 -0.312 0.000 0.883 220 R CB 0.727 30.572 30.300 -0.759 0.000 1.250 220 R HN 0.616 nan 8.270 nan 0.000 0.465 221 I N 2.884 123.336 120.570 -0.196 0.000 2.337 221 I HA 0.072 4.242 4.170 0.000 0.000 0.291 221 I C 1.230 177.286 176.117 -0.102 0.000 1.046 221 I CA -0.562 60.679 61.300 -0.098 0.000 1.324 221 I CB 1.755 39.748 38.000 -0.012 0.000 1.409 221 I HN 0.521 nan 8.210 nan 0.000 0.494 222 V N 4.468 124.330 119.914 -0.087 0.000 2.427 222 V HA -0.148 3.972 4.120 0.000 0.000 0.248 222 V C 1.257 177.354 176.094 0.004 0.000 1.051 222 V CA 1.288 63.553 62.300 -0.058 0.000 1.048 222 V CB -0.696 31.148 31.823 0.035 0.000 0.666 222 V HN 0.797 nan 8.190 nan 0.000 0.456 223 T N 1.975 116.545 114.554 0.026 0.000 2.946 223 T HA 0.163 4.513 4.350 0.000 0.000 0.311 223 T C 0.601 175.362 174.700 0.102 0.000 1.063 223 T CA 0.193 62.320 62.100 0.045 0.000 1.139 223 T CB 0.514 69.402 68.868 0.034 0.000 0.994 223 T HN 0.637 nan 8.240 nan 0.000 0.547 224 S N 1.928 117.645 115.700 0.028 0.000 2.634 224 S HA 0.234 4.704 4.470 0.000 0.000 0.261 224 S C 0.221 174.630 174.600 -0.318 0.000 1.271 224 S CA -1.151 57.032 58.200 -0.027 0.000 0.985 224 S CB 0.337 63.514 63.200 -0.037 0.000 0.968 224 S HN 0.793 nan 8.310 nan 0.000 0.568 225 E N 0.643 120.449 120.200 -0.657 0.000 2.652 225 E HA -0.066 4.284 4.350 0.000 0.000 0.255 225 E C -0.329 175.984 176.600 -0.479 0.000 0.952 225 E CA 0.440 56.203 56.400 -1.062 0.000 0.947 225 E CB 0.211 29.504 29.700 -0.679 0.000 0.912 225 E HN 0.480 nan 8.360 nan 0.000 0.489 226 Q N 3.193 122.756 119.800 -0.395 0.000 2.297 226 Q HA 0.155 4.495 4.340 0.000 0.000 0.268 226 Q C 0.614 176.586 176.000 -0.047 0.000 1.045 226 Q CA -0.761 54.964 55.803 -0.130 0.000 0.861 226 Q CB 1.556 30.271 28.738 -0.037 0.000 1.344 226 Q HN 0.614 nan 8.270 nan 0.000 0.452 227 L N 1.033 122.284 121.223 0.046 0.000 2.012 227 L HA -0.124 4.217 4.340 0.000 0.000 0.210 227 L C 0.296 177.226 176.870 0.100 0.000 1.073 227 L CA 2.037 56.931 54.840 0.091 0.000 0.748 227 L CB -0.334 41.833 42.059 0.181 0.000 0.891 227 L HN 0.535 nan 8.230 nan 0.000 0.431 228 H N 0.609 119.697 119.070 0.031 0.000 2.646 228 H HA 0.346 4.902 4.556 0.000 0.000 0.325 228 H C -0.158 175.208 175.328 0.063 0.000 1.075 228 H CA -0.343 55.742 56.048 0.062 0.000 1.421 228 H CB 0.372 30.202 29.762 0.113 0.000 1.461 228 H HN 0.200 nan 8.280 nan 0.000 0.525 229 K N 2.172 122.645 120.400 0.122 0.000 2.218 229 K HA 0.414 4.734 4.320 0.000 0.000 0.276 229 K C -0.320 176.353 176.600 0.122 0.000 1.022 229 K CA -0.686 55.674 56.287 0.121 0.000 0.946 229 K CB 1.170 33.717 32.500 0.079 0.000 1.000 229 K HN 0.413 nan 8.250 nan 0.000 0.468 230 V N -1.185 118.803 119.914 0.124 0.000 3.074 230 V HA 0.559 4.679 4.120 0.000 0.000 0.314 230 V C -0.949 175.187 176.094 0.070 0.000 1.117 230 V CA -1.061 61.295 62.300 0.094 0.000 1.014 230 V CB 1.856 33.738 31.823 0.098 0.000 1.057 230 V HN 0.771 nan 8.190 nan 0.000 0.438 231 K N 1.893 122.323 120.400 0.050 0.000 2.535 231 K HA 0.696 5.016 4.320 0.000 0.000 0.253 231 K C -1.776 174.844 176.600 0.033 0.000 0.953 231 K CA -0.538 55.767 56.287 0.030 0.000 0.863 231 K CB 1.944 34.454 32.500 0.017 0.000 1.111 231 K HN 0.720 nan 8.250 nan 0.000 0.431 232 V N 4.765 124.699 119.914 0.034 0.000 2.370 232 V HA 0.302 4.422 4.120 0.000 0.000 0.279 232 V C -0.364 175.743 176.094 0.022 0.000 1.029 232 V CA -0.835 61.495 62.300 0.050 0.000 0.870 232 V CB 1.420 33.291 31.823 0.080 0.000 0.984 232 V HN 0.477 nan 8.190 nan 0.000 0.451 233 V N 4.231 124.149 119.914 0.007 0.000 2.384 233 V HA 0.422 4.542 4.120 0.000 0.000 0.287 233 V C 0.249 176.315 176.094 -0.047 0.000 1.020 233 V CA -0.274 62.002 62.300 -0.039 0.000 0.850 233 V CB 1.894 33.682 31.823 -0.058 0.000 0.987 233 V HN 0.917 nan 8.190 nan 0.000 0.436 234 T N 6.019 120.533 114.554 -0.068 0.000 2.756 234 T HA 0.459 4.809 4.350 0.000 0.000 0.290 234 T C -0.022 174.561 174.700 -0.195 0.000 0.985 234 T CA -0.533 61.511 62.100 -0.092 0.000 0.955 234 T CB 0.543 69.420 68.868 0.014 0.000 0.930 234 T HN 0.517 nan 8.240 nan 0.000 0.451 235 R N 2.801 123.192 120.500 -0.180 0.000 2.265 235 R HA 0.459 4.799 4.340 0.000 0.000 0.319 235 R C -0.246 175.894 176.300 -0.267 0.000 1.006 235 R CA -0.810 55.131 56.100 -0.264 0.000 0.880 235 R CB 0.837 31.048 30.300 -0.149 0.000 1.077 235 R HN 0.450 nan 8.270 nan 0.000 0.454 236 I N 4.093 124.421 120.570 -0.403 0.000 2.331 236 I HA 0.245 4.415 4.170 0.000 0.000 0.292 236 I C -0.313 175.530 176.117 -0.455 0.000 0.998 236 I CA -0.760 60.370 61.300 -0.284 0.000 1.267 236 I CB 0.537 38.432 38.000 -0.175 0.000 1.386 236 I HN 0.479 nan 8.210 nan 0.000 0.476 237 Y N 4.478 124.691 120.300 -0.146 0.000 2.409 237 Y HA 0.455 5.005 4.550 0.000 0.000 0.339 237 Y C 0.356 176.219 175.900 -0.061 0.000 1.033 237 Y CA -0.444 57.591 58.100 -0.109 0.000 1.094 237 Y CB 1.379 39.744 38.460 -0.159 0.000 1.210 237 Y HN 0.487 nan 8.280 nan 0.000 0.456 238 H N 3.654 122.720 119.070 -0.005 0.000 2.690 238 H HA 0.520 5.076 4.556 0.000 0.000 0.368 238 H C -1.596 173.724 175.328 -0.013 0.000 1.150 238 H CA -0.898 55.130 56.048 -0.034 0.000 1.174 238 H CB 2.195 31.927 29.762 -0.049 0.000 1.684 238 H HN 0.779 nan 8.280 nan 0.000 0.538 239 K N 3.241 123.232 120.400 -0.683 0.000 2.501 239 K HA 0.604 4.924 4.320 0.000 0.000 0.252 239 K C -1.716 174.550 176.600 -0.556 0.000 0.934 239 K CA -0.741 55.301 56.287 -0.408 0.000 0.797 239 K CB 1.986 34.340 32.500 -0.243 0.000 1.270 239 K HN 0.596 nan 8.250 nan 0.000 0.431 240 A N 3.973 126.622 122.820 -0.284 0.000 2.309 240 A HA 0.483 4.803 4.320 0.000 0.000 0.298 240 A C -0.909 176.576 177.584 -0.165 0.000 1.165 240 A CA -0.479 51.424 52.037 -0.223 0.000 0.821 240 A CB 0.490 19.265 19.000 -0.376 0.000 1.102 240 A HN 0.732 nan 8.150 nan 0.000 0.500 241 K N 0.890 121.210 120.400 -0.133 0.000 2.371 241 K HA 0.501 4.821 4.320 0.000 0.000 0.251 241 K C -1.031 175.379 176.600 -0.317 0.000 0.934 241 K CA -0.914 55.153 56.287 -0.366 0.000 0.798 241 K CB 1.456 33.546 32.500 -0.684 0.000 1.204 241 K HN 0.918 nan 8.250 nan 0.000 0.427 242 H N -0.975 118.134 119.070 0.064 0.000 2.748 242 H HA -0.136 4.421 4.556 0.000 0.000 0.322 242 H C -0.805 174.564 175.328 0.068 0.000 1.208 242 H CA 0.169 56.250 56.048 0.054 0.000 1.151 242 H CB -1.763 28.038 29.762 0.065 0.000 1.505 242 H HN 0.507 nan 8.280 nan 0.000 0.429 243 T N 1.383 116.002 114.554 0.108 0.000 2.909 243 T HA 0.479 4.829 4.350 0.000 0.000 0.289 243 T C 0.617 175.274 174.700 -0.070 0.000 1.005 243 T CA -0.605 61.541 62.100 0.078 0.000 1.084 243 T CB 1.944 70.820 68.868 0.013 0.000 0.975 243 T HN 0.262 nan 8.240 nan 0.000 0.509 244 K N 0.757 121.071 120.400 -0.144 0.000 2.464 244 K HA 0.718 5.038 4.320 0.000 0.000 0.253 244 K C -1.230 174.997 176.600 -0.622 0.000 0.933 244 K CA -0.855 55.139 56.287 -0.487 0.000 0.801 244 K CB 2.541 34.677 32.500 -0.606 0.000 1.271 244 K HN 0.701 nan 8.250 nan 0.000 0.430 245 A N 2.539 124.842 122.820 -0.861 0.000 2.475 245 A HA 0.773 5.093 4.320 0.000 0.000 0.301 245 A C -1.787 175.499 177.584 -0.496 0.000 1.059 245 A CA -0.729 50.960 52.037 -0.580 0.000 0.710 245 A CB 1.314 19.686 19.000 -1.047 0.000 1.288 245 A HN 0.640 nan 8.150 nan 0.000 0.408 246 W N -0.300 121.111 121.300 0.184 0.000 2.950 246 W HA 0.440 5.100 4.660 0.000 0.000 0.340 246 W C -0.494 176.220 176.519 0.325 0.000 1.139 246 W CA -0.611 56.888 57.345 0.257 0.000 1.188 246 W CB 1.581 31.223 29.460 0.303 0.000 1.426 246 W HN 1.033 nan 8.180 nan 0.000 0.531 247 C N 2.864 122.458 119.300 0.490 0.000 2.477 247 C HA -0.167 4.293 4.460 0.000 0.000 0.246 247 C C -1.469 173.672 174.990 0.253 0.000 1.104 247 C CA -1.148 58.060 59.018 0.317 0.000 2.768 247 C CB -2.747 25.157 27.740 0.273 0.000 1.654 247 C HN 0.131 nan 8.230 nan 0.000 0.366 248 P HA 0.347 nan 4.420 nan 0.000 0.269 248 P C 0.005 177.273 177.300 -0.053 0.000 1.215 248 P CA 0.591 63.707 63.100 0.026 0.000 0.780 248 P CB 0.655 32.354 31.700 -0.002 0.000 0.898 249 R N 0.753 121.165 120.500 -0.148 0.000 2.831 249 R HA 0.716 5.056 4.340 0.000 0.000 0.266 249 R C -2.911 173.305 176.300 -0.140 0.000 1.051 249 R CA -2.404 53.616 56.100 -0.133 0.000 0.943 249 R CB -0.754 29.445 30.300 -0.168 0.000 1.228 249 R HN 0.154 nan 8.270 nan 0.000 0.467 250 P HA 0.228 nan 4.420 nan 0.000 0.268 250 P C -2.388 174.868 177.300 -0.074 0.000 1.205 250 P CA -0.857 62.185 63.100 -0.096 0.000 0.771 250 P CB -0.019 31.627 31.700 -0.091 0.000 0.858 251 P HA 0.241 nan 4.420 nan 0.000 0.274 251 P C -0.414 176.870 177.300 -0.026 0.000 1.231 251 P CA -0.515 62.572 63.100 -0.021 0.000 0.790 251 P CB 0.484 32.169 31.700 -0.025 0.000 0.951 252 R N 1.897 122.396 120.500 -0.001 0.000 2.502 252 R HA 0.230 4.570 4.340 0.000 0.000 0.292 252 R C 0.764 176.981 176.300 -0.139 0.000 0.998 252 R CA 0.685 56.735 56.100 -0.083 0.000 1.056 252 R CB -0.509 29.681 30.300 -0.182 0.000 0.939 252 R HN 0.565 nan 8.270 nan 0.000 0.411 253 A N 4.418 127.143 122.820 -0.158 0.000 2.063 253 A HA 0.182 4.502 4.320 0.000 0.000 0.211 253 A C 0.287 177.765 177.584 -0.177 0.000 1.177 253 A CA 0.680 52.626 52.037 -0.151 0.000 0.759 253 A CB 0.025 18.941 19.000 -0.140 0.000 0.857 253 A HN 0.559 nan 8.150 nan 0.000 0.468 254 V N -3.186 116.589 119.914 -0.232 0.000 3.103 254 V HA 0.466 4.586 4.120 0.000 0.000 0.318 254 V C -0.348 175.602 176.094 -0.240 0.000 1.114 254 V CA -1.235 60.939 62.300 -0.209 0.000 1.020 254 V CB 0.876 32.555 31.823 -0.239 0.000 1.085 254 V HN 0.376 nan 8.190 nan 0.000 0.446 255 Q N 0.286 119.993 119.800 -0.154 0.000 2.474 255 Q HA 0.281 4.621 4.340 0.000 0.000 0.256 255 Q C -1.171 174.750 176.000 -0.132 0.000 1.048 255 Q CA 0.191 55.902 55.803 -0.153 0.000 0.922 255 Q CB 0.655 29.363 28.738 -0.049 0.000 1.288 255 Q HN 0.757 nan 8.270 nan 0.000 0.484 256 Y N -0.386 119.922 120.300 0.013 0.000 2.301 256 Y HA 0.011 4.561 4.550 0.000 0.000 0.328 256 Y C 1.157 177.033 175.900 -0.039 0.000 1.242 256 Y CA -0.035 58.073 58.100 0.014 0.000 1.323 256 Y CB 1.236 39.694 38.460 -0.003 0.000 1.266 256 Y HN 0.638 nan 8.280 nan 0.000 0.527 257 S N -0.654 115.118 115.700 0.119 0.000 2.748 257 S HA 0.161 4.631 4.470 0.000 0.000 0.241 257 S C -0.310 173.966 174.600 -0.540 0.000 1.064 257 S CA 0.012 58.099 58.200 -0.188 0.000 0.892 257 S CB 0.304 63.452 63.200 -0.087 0.000 0.810 257 S HN 0.553 nan 8.310 nan 0.000 0.555 258 H N 0.709 119.840 119.070 0.100 0.000 2.949 258 H HA 0.371 4.927 4.556 0.000 0.000 0.356 258 H C -0.423 174.899 175.328 -0.010 0.000 1.212 258 H CA -0.485 55.590 56.048 0.046 0.000 1.136 258 H CB 0.945 30.740 29.762 0.055 0.000 1.869 258 H HN 0.293 nan 8.280 nan 0.000 0.556 259 T N -0.964 113.639 114.554 0.082 0.000 2.910 259 T HA 0.097 4.447 4.350 0.000 0.000 0.293 259 T C 0.354 175.019 174.700 -0.058 0.000 1.015 259 T CA -0.190 61.831 62.100 -0.132 0.000 1.094 259 T CB 0.331 69.065 68.868 -0.224 0.000 0.968 259 T HN 0.777 nan 8.240 nan 0.000 0.521 260 H N -2.124 116.905 119.070 -0.068 0.000 3.080 260 H HA -0.146 4.411 4.556 0.000 0.000 0.254 260 H C 0.339 175.646 175.328 -0.035 0.000 1.179 260 H CA 1.492 57.492 56.048 -0.080 0.000 1.144 260 H CB -1.894 27.819 29.762 -0.082 0.000 1.261 260 H HN 0.951 nan 8.280 nan 0.000 0.333 261 T N -0.469 114.149 114.554 0.107 0.000 2.916 261 T HA 0.369 4.719 4.350 0.000 0.000 0.305 261 T C 1.133 175.957 174.700 0.206 0.000 1.119 261 T CA 0.109 62.297 62.100 0.147 0.000 1.008 261 T CB 1.479 70.448 68.868 0.168 0.000 1.129 261 T HN 0.240 nan 8.240 nan 0.000 0.480 262 T N 0.866 115.569 114.554 0.250 0.000 3.169 262 T HA 0.206 4.556 4.350 0.000 0.000 0.250 262 T C 0.678 175.581 174.700 0.338 0.000 1.111 262 T CA -0.366 61.933 62.100 0.331 0.000 1.010 262 T CB -0.494 68.587 68.868 0.355 0.000 0.984 262 T HN 0.488 nan 8.240 nan 0.000 0.537 263 N N 3.100 121.955 118.700 0.259 0.000 2.345 263 N HA 0.249 4.989 4.740 0.000 0.000 0.243 263 N C -0.526 175.127 175.510 0.238 0.000 1.246 263 N CA 0.173 53.326 53.050 0.172 0.000 0.863 263 N CB 0.045 38.630 38.487 0.164 0.000 1.096 263 N HN 0.714 nan 8.380 nan 0.000 0.446 264 Y N -2.206 118.158 120.300 0.106 0.000 2.644 264 Y HA 0.612 5.162 4.550 0.000 0.000 0.338 264 Y C -0.672 175.258 175.900 0.051 0.000 1.119 264 Y CA -1.281 56.857 58.100 0.064 0.000 1.060 264 Y CB 1.234 39.714 38.460 0.034 0.000 1.294 264 Y HN 0.174 nan 8.280 nan 0.000 0.472 265 K N 1.886 122.427 120.400 0.236 0.000 2.156 265 K HA 0.696 5.017 4.320 0.000 0.000 0.254 265 K C -1.531 175.200 176.600 0.218 0.000 0.950 265 K CA -0.831 55.538 56.287 0.137 0.000 0.849 265 K CB 2.107 34.656 32.500 0.082 0.000 1.100 265 K HN 0.655 nan 8.250 nan 0.000 0.434 266 L N 1.985 123.296 121.223 0.146 0.000 2.409 266 L HA 0.282 4.622 4.340 0.000 0.000 0.272 266 L C 0.041 176.946 176.870 0.058 0.000 0.980 266 L CA -0.499 54.420 54.840 0.132 0.000 0.826 266 L CB 2.219 44.383 42.059 0.175 0.000 1.268 266 L HN 0.867 nan 8.230 nan 0.000 0.407 267 S N 0.622 116.337 115.700 0.025 0.000 2.666 267 S HA 0.271 4.741 4.470 0.000 0.000 0.279 267 S C 1.199 175.798 174.600 -0.003 0.000 1.149 267 S CA 0.040 58.240 58.200 0.001 0.000 1.020 267 S CB 1.414 64.599 63.200 -0.025 0.000 1.127 267 S HN 0.680 nan 8.310 nan 0.000 0.537 268 S N -0.174 115.519 115.700 -0.011 0.000 2.387 268 S HA 0.038 4.508 4.470 0.000 0.000 0.226 268 S C 0.368 174.960 174.600 -0.013 0.000 1.026 268 S CA 0.531 58.727 58.200 -0.006 0.000 0.972 268 S CB -0.555 62.643 63.200 -0.003 0.000 0.814 268 S HN 0.702 nan 8.310 nan 0.000 0.477 269 E N 2.430 122.601 120.200 -0.048 0.000 2.103 269 E HA 0.263 4.613 4.350 0.000 0.000 0.254 269 E C 1.090 177.599 176.600 -0.151 0.000 0.940 269 E CA -0.181 56.173 56.400 -0.078 0.000 0.771 269 E CB 1.459 31.092 29.700 -0.112 0.000 1.153 269 E HN 0.341 nan 8.360 nan 0.000 0.428 270 V N 1.076 120.956 119.914 -0.056 0.000 2.688 270 V HA -0.277 3.843 4.120 0.000 0.000 0.256 270 V C 2.027 178.087 176.094 -0.056 0.000 1.084 270 V CA 1.997 64.271 62.300 -0.043 0.000 1.103 270 V CB -1.018 30.810 31.823 0.008 0.000 0.688 270 V HN 0.722 nan 8.190 nan 0.000 0.480 271 H N 0.283 119.347 119.070 -0.009 0.000 2.543 271 H HA -0.032 4.524 4.556 0.000 0.000 0.286 271 H C 1.459 176.776 175.328 -0.017 0.000 1.037 271 H CA 1.366 57.404 56.048 -0.015 0.000 1.250 271 H CB -0.429 29.325 29.762 -0.013 0.000 1.373 271 H HN 0.492 nan 8.280 nan 0.000 0.580 272 N N 0.942 119.410 118.700 -0.388 0.000 2.424 272 N HA -0.060 4.680 4.740 0.000 0.000 0.178 272 N C 0.723 176.171 175.510 -0.103 0.000 1.060 272 N CA 0.423 53.335 53.050 -0.231 0.000 0.901 272 N CB 0.179 38.506 38.487 -0.267 0.000 0.979 272 N HN 0.513 nan 8.380 nan 0.000 0.451 273 D N 0.472 120.819 120.400 -0.089 0.000 2.346 273 D HA 0.007 4.647 4.640 0.000 0.000 0.206 273 D C 0.937 177.198 176.300 -0.066 0.000 1.001 273 D CA 0.301 54.264 54.000 -0.062 0.000 0.871 273 D CB 0.956 41.728 40.800 -0.046 0.000 0.943 273 D HN 0.099 nan 8.370 nan 0.000 0.518 274 V N -2.480 117.404 119.914 -0.050 0.000 3.019 274 V HA 0.729 4.849 4.120 0.000 0.000 0.317 274 V C 0.951 177.030 176.094 -0.024 0.000 1.094 274 V CA -0.831 61.438 62.300 -0.051 0.000 1.000 274 V CB 1.653 33.446 31.823 -0.050 0.000 1.060 274 V HN -0.136 nan 8.190 nan 0.000 0.443 275 A N 1.654 124.455 122.820 -0.031 0.000 2.235 275 A HA 0.368 4.688 4.320 0.000 0.000 0.208 275 A C 0.904 178.484 177.584 -0.005 0.000 1.172 275 A CA 0.173 52.199 52.037 -0.017 0.000 0.786 275 A CB -0.813 18.171 19.000 -0.026 0.000 0.804 275 A HN 0.765 nan 8.150 nan 0.000 0.479 276 I N 1.460 122.028 120.570 -0.003 0.000 2.598 276 I HA 0.024 4.194 4.170 0.000 0.000 0.284 276 I C 0.289 176.415 176.117 0.015 0.000 1.140 276 I CA 0.225 61.526 61.300 0.000 0.000 1.420 276 I CB 0.372 38.371 38.000 -0.001 0.000 1.387 276 I HN 0.252 nan 8.210 nan 0.000 0.553 277 R N 6.635 127.133 120.500 -0.003 0.000 2.294 277 R HA 0.422 4.762 4.340 0.000 0.000 0.319 277 R C -2.323 173.949 176.300 -0.047 0.000 0.984 277 R CA -1.824 54.269 56.100 -0.013 0.000 0.861 277 R CB 0.499 30.791 30.300 -0.014 0.000 1.104 277 R HN 0.343 nan 8.270 nan 0.000 0.451 278 P HA 0.002 nan 4.420 nan 0.000 0.263 278 P C -0.516 176.732 177.300 -0.087 0.000 1.195 278 P CA 0.231 63.250 63.100 -0.135 0.000 0.762 278 P CB 0.544 32.085 31.700 -0.266 0.000 0.799 279 R N 1.760 122.221 120.500 -0.066 0.000 2.459 279 R HA 0.238 4.578 4.340 0.000 0.000 0.281 279 R C 1.203 177.474 176.300 -0.049 0.000 1.050 279 R CA -0.437 55.635 56.100 -0.048 0.000 1.055 279 R CB 0.412 30.690 30.300 -0.036 0.000 1.045 279 R HN 0.398 nan 8.270 nan 0.000 0.495 280 T N 1.376 115.907 114.554 -0.040 0.000 2.777 280 T HA -0.116 4.234 4.350 0.000 0.000 0.266 280 T C 0.364 175.046 174.700 -0.030 0.000 1.040 280 T CA 1.517 63.595 62.100 -0.036 0.000 1.141 280 T CB -0.195 68.656 68.868 -0.028 0.000 0.868 280 T HN 0.790 nan 8.240 nan 0.000 0.444 281 N N -1.314 117.370 118.700 -0.026 0.000 3.227 281 N HA 0.220 4.960 4.740 0.000 0.000 0.241 281 N C 0.024 175.523 175.510 -0.020 0.000 1.480 281 N CA -0.761 52.276 53.050 -0.022 0.000 0.886 281 N CB 0.127 38.603 38.487 -0.018 0.000 1.406 281 N HN -0.098 nan 8.380 nan 0.000 0.514 282 L N -0.778 120.435 121.223 -0.017 0.000 2.261 282 L HA -0.085 4.255 4.340 0.000 0.000 0.216 282 L C 1.231 178.093 176.870 -0.014 0.000 1.114 282 L CA 1.908 56.739 54.840 -0.015 0.000 0.777 282 L CB -0.599 41.453 42.059 -0.013 0.000 0.910 282 L HN 0.914 nan 8.230 nan 0.000 0.440 283 T N -6.362 108.184 114.554 -0.014 0.000 3.134 283 T HA 0.099 4.449 4.350 0.000 0.000 0.260 283 T C 0.605 175.298 174.700 -0.013 0.000 1.027 283 T CA -0.242 61.851 62.100 -0.012 0.000 0.913 283 T CB 0.059 68.920 68.868 -0.011 0.000 1.046 283 T HN -0.084 nan 8.240 nan 0.000 0.553 284 T N 3.973 118.518 114.554 -0.015 0.000 2.832 284 T HA 0.522 4.873 4.350 0.000 0.000 0.313 284 T C 0.836 175.526 174.700 -0.016 0.000 1.035 284 T CA -0.610 61.481 62.100 -0.015 0.000 0.950 284 T CB 0.737 69.595 68.868 -0.017 0.000 0.984 284 T HN 0.441 nan 8.240 nan 0.000 0.486 285 V N 0.000 119.906 119.914 -0.014 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 285 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556