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 2v7o_1_A DATA FIRST_RESID -8 DATA SEQUENCE TENLYFQXMX XXXATCTRFT DDYQLFEELG KGXFSVVRRC VKKTPTQEYA DATA SEQUENCE AKIINTKKLS ARDHQKLERE ARICRLLKHP NIVRLHDSIS EEGFHYLVFD DATA SEQUENCE LVTGGELFED IVAREYYSEA DASHCIHQIL ESVNHIHQHD IVHRDLKPEN DATA SEQUENCE LLLASKCKGA AVKLADFGLA IEVQGEQQAW FGFAGTPGYL SPEVLRKDPY DATA SEQUENCE GKPVDIWACG VILYILLVGY PPFWDEDQHK LYQQIKAGAY DFPSPEWDTV DATA SEQUENCE TPEAKNLINQ MLTINPAKRI TADQALKHPW VCQRSTVASM MHRQETVECL DATA SEQUENCE RKFNARRKLK G 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.601 174.700 -0.166 0.000 1.109 -8 T CA 0.000 62.053 62.100 -0.078 0.000 1.349 -8 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 -7 E N 2.247 122.323 120.200 -0.206 0.000 2.008 -7 E HA -0.072 4.268 4.350 -0.016 0.000 0.191 -7 E C 2.494 178.852 176.600 -0.403 0.000 0.986 -7 E CA 1.441 57.596 56.400 -0.409 0.000 0.807 -7 E CB -0.448 29.126 29.700 -0.209 0.000 0.766 -7 E HN 0.666 nan 8.360 nan 0.000 0.450 -6 N N 0.988 119.610 118.700 -0.130 0.000 2.309 -6 N HA -0.121 4.609 4.740 -0.016 0.000 0.182 -6 N C 1.826 177.323 175.510 -0.022 0.000 1.018 -6 N CA 1.178 54.217 53.050 -0.019 0.000 0.876 -6 N CB -0.492 38.006 38.487 0.018 0.000 0.972 -6 N HN 0.069 nan 8.380 nan 0.000 0.434 -5 L N -0.691 120.506 121.223 -0.043 0.000 2.109 -5 L HA 0.110 4.440 4.340 -0.016 0.000 0.207 -5 L C 2.133 179.006 176.870 0.005 0.000 1.086 -5 L CA 1.523 56.355 54.840 -0.012 0.000 0.760 -5 L CB -0.970 41.086 42.059 -0.005 0.000 0.910 -5 L HN 0.579 nan 8.230 nan 0.000 0.437 -4 Y N -1.268 118.943 120.300 -0.149 0.000 2.206 -4 Y HA -0.164 4.377 4.550 -0.016 0.000 0.292 -4 Y C 2.146 178.082 175.900 0.061 0.000 1.123 -4 Y CA 1.469 59.507 58.100 -0.104 0.000 1.142 -4 Y CB -0.265 38.072 38.460 -0.204 0.000 1.006 -4 Y HN 0.146 nan 8.280 nan 0.000 0.518 -3 F N 0.401 120.298 119.950 -0.087 0.000 2.293 -3 F HA -0.006 4.510 4.527 -0.018 0.000 0.297 -3 F C 1.205 176.925 175.800 -0.133 0.000 1.089 -3 F CA 0.623 58.539 58.000 -0.140 0.000 1.377 -3 F CB -1.145 37.857 39.000 0.003 0.000 1.051 -3 F HN 0.072 nan 8.300 nan 0.000 0.511 6 T N 1.278 115.904 114.554 0.121 0.000 2.928 6 T HA 0.467 4.807 4.350 -0.016 0.000 0.305 6 T C 0.490 175.245 174.700 0.091 0.000 1.035 6 T CA 1.044 63.202 62.100 0.097 0.000 1.145 6 T CB -0.617 68.306 68.868 0.093 0.000 0.963 6 T HN 2.067 nan 8.240 nan 0.000 0.545 7 C N 0.890 120.238 119.300 0.081 0.000 3.266 7 C HA 0.784 5.234 4.460 -0.016 0.000 0.369 7 C C 0.798 175.831 174.990 0.071 0.000 1.580 7 C CA -0.224 58.835 59.018 0.069 0.000 1.165 7 C CB 1.078 28.854 27.740 0.059 0.000 1.835 7 C HN 0.839 nan 8.230 nan 0.000 0.433 8 T N -2.544 112.044 114.554 0.057 0.000 3.339 8 T HA 0.295 4.635 4.350 -0.016 0.000 0.292 8 T C 1.002 175.725 174.700 0.039 0.000 1.012 8 T CA 0.271 62.403 62.100 0.054 0.000 0.937 8 T CB -0.358 68.535 68.868 0.042 0.000 1.164 8 T HN 0.910 nan 8.240 nan 0.000 0.509 9 R N 0.009 120.537 120.500 0.045 0.000 2.105 9 R HA -0.046 4.284 4.340 -0.016 0.000 0.239 9 R C 1.704 178.046 176.300 0.071 0.000 1.135 9 R CA 1.609 57.739 56.100 0.050 0.000 0.967 9 R CB -0.406 29.929 30.300 0.058 0.000 0.861 9 R HN 0.466 nan 8.270 nan 0.000 0.442 10 F N 0.482 120.343 119.950 -0.148 0.000 2.098 10 F HA -0.097 4.424 4.527 -0.010 0.000 0.294 10 F C 2.137 177.833 175.800 -0.173 0.000 1.107 10 F CA 1.890 59.715 58.000 -0.293 0.000 1.234 10 F CB -0.447 37.990 39.000 -0.939 0.000 1.002 10 F HN -0.058 nan 8.300 nan 0.000 0.472 11 T N 0.022 114.558 114.554 -0.030 0.000 2.833 11 T HA -0.171 4.170 4.350 -0.016 0.000 0.269 11 T C 1.289 175.938 174.700 -0.086 0.000 1.054 11 T CA 1.725 63.797 62.100 -0.047 0.000 1.135 11 T CB -0.314 68.566 68.868 0.019 0.000 0.869 11 T HN 0.249 nan 8.240 nan 0.000 0.466 12 D N 0.890 121.252 120.400 -0.063 0.000 2.162 12 D HA -0.010 4.621 4.640 -0.016 0.000 0.205 12 D C 1.579 177.814 176.300 -0.110 0.000 0.964 12 D CA 0.855 54.815 54.000 -0.067 0.000 0.847 12 D CB -0.179 40.598 40.800 -0.038 0.000 0.988 12 D HN 0.281 nan 8.370 nan 0.000 0.480 13 D N -1.275 119.050 120.400 -0.125 0.000 2.367 13 D HA 0.041 4.671 4.640 -0.016 0.000 0.207 13 D C -0.224 175.800 176.300 -0.459 0.000 1.034 13 D CA 0.213 54.068 54.000 -0.243 0.000 0.861 13 D CB 0.475 41.137 40.800 -0.230 0.000 0.943 13 D HN 0.221 nan 8.370 nan 0.000 0.515 14 Y N 0.400 120.424 120.300 -0.461 0.000 2.499 14 Y HA 0.392 4.935 4.550 -0.011 0.000 0.347 14 Y C 0.130 175.750 175.900 -0.466 0.000 0.987 14 Y CA -1.077 56.693 58.100 -0.549 0.000 1.044 14 Y CB 1.708 39.489 38.460 -1.132 0.000 1.245 14 Y HN -0.374 nan 8.280 nan 0.000 0.461 15 Q N 1.847 121.565 119.800 -0.136 0.000 2.282 15 Q HA 0.544 4.874 4.340 -0.016 0.000 0.260 15 Q C -1.827 174.038 176.000 -0.224 0.000 0.964 15 Q CA -1.009 54.663 55.803 -0.218 0.000 0.880 15 Q CB 1.419 30.022 28.738 -0.226 0.000 1.286 15 Q HN 0.615 nan 8.270 nan 0.000 0.445 16 L N 4.008 125.055 121.223 -0.293 0.000 2.292 16 L HA 0.480 4.811 4.340 -0.016 0.000 0.284 16 L C -1.168 175.451 176.870 -0.417 0.000 1.065 16 L CA 0.531 55.298 54.840 -0.121 0.000 0.806 16 L CB 0.685 42.762 42.059 0.030 0.000 1.175 16 L HN 0.744 nan 8.230 nan 0.000 0.431 17 F N 1.168 121.176 119.950 0.098 0.000 3.124 17 F HA 0.452 4.968 4.527 -0.018 0.000 0.280 17 F C 0.609 176.449 175.800 0.067 0.000 1.519 17 F CA -0.544 57.496 58.000 0.068 0.000 0.994 17 F CB 0.101 39.136 39.000 0.058 0.000 1.823 17 F HN 0.466 nan 8.300 nan 0.000 0.390 18 E N 1.670 122.045 120.200 0.292 0.000 2.392 18 E HA 0.027 4.368 4.350 -0.016 0.000 0.256 18 E C -0.768 175.911 176.600 0.131 0.000 1.145 18 E CA -0.311 56.187 56.400 0.164 0.000 0.929 18 E CB 0.797 30.574 29.700 0.127 0.000 0.998 18 E HN 0.590 nan 8.360 nan 0.000 0.442 19 E N 1.542 121.798 120.200 0.093 0.000 2.344 19 E HA 0.072 4.412 4.350 -0.016 0.000 0.270 19 E C 0.414 177.056 176.600 0.069 0.000 1.021 19 E CA -0.214 56.232 56.400 0.077 0.000 0.887 19 E CB 0.560 30.294 29.700 0.057 0.000 0.997 19 E HN 0.582 nan 8.360 nan 0.000 0.429 20 L N 3.178 124.442 121.223 0.069 0.000 2.316 20 L HA 0.386 4.716 4.340 -0.016 0.000 0.207 20 L C 1.154 178.048 176.870 0.039 0.000 1.070 20 L CA 0.445 55.318 54.840 0.055 0.000 0.820 20 L CB 0.173 42.270 42.059 0.063 0.000 0.992 20 L HN 0.635 nan 8.230 nan 0.000 0.466 21 G N -0.478 108.345 108.800 0.038 0.000 2.606 21 G HA2 0.505 4.456 3.960 -0.016 0.000 0.300 21 G HA3 0.505 4.456 3.960 -0.016 0.000 0.300 21 G C -1.940 172.976 174.900 0.027 0.000 1.360 21 G CA -0.328 44.787 45.100 0.025 0.000 0.783 21 G HN -0.127 nan 8.290 nan 0.000 0.484 22 K N -1.113 119.298 120.400 0.018 0.000 2.610 22 K HA 0.606 4.916 4.320 -0.016 0.000 0.278 22 K C -0.830 175.776 176.600 0.010 0.000 0.964 22 K CA -0.029 56.269 56.287 0.017 0.000 0.859 22 K CB 1.821 34.333 32.500 0.020 0.000 1.434 22 K HN 1.845 nan 8.250 nan 0.000 0.410 26 S N -0.447 115.250 115.700 -0.006 0.000 2.596 26 S HA 0.791 5.252 4.470 -0.016 0.000 0.270 26 S C -1.599 173.011 174.600 0.015 0.000 1.155 26 S CA -0.053 58.149 58.200 0.004 0.000 0.827 26 S CB 1.547 64.749 63.200 0.002 0.000 1.130 26 S HN 1.526 nan 8.310 nan 0.000 0.467 27 V N 1.062 120.988 119.914 0.019 0.000 2.789 27 V HA 0.617 4.727 4.120 -0.016 0.000 0.311 27 V C -0.827 175.291 176.094 0.040 0.000 1.073 27 V CA -0.720 61.597 62.300 0.028 0.000 0.921 27 V CB 2.019 33.859 31.823 0.028 0.000 1.009 27 V HN 0.876 nan 8.190 nan 0.000 0.426 28 V N 5.042 124.989 119.914 0.055 0.000 2.370 28 V HA 0.575 4.686 4.120 -0.016 0.000 0.279 28 V C 0.041 176.193 176.094 0.097 0.000 1.029 28 V CA -0.570 61.781 62.300 0.085 0.000 0.870 28 V CB 1.296 33.166 31.823 0.080 0.000 0.984 28 V HN 0.820 nan 8.190 nan 0.000 0.451 29 R N 2.984 123.561 120.500 0.128 0.000 2.686 29 R HA 0.553 4.883 4.340 -0.016 0.000 0.286 29 R C -0.258 176.165 176.300 0.204 0.000 0.969 29 R CA -0.985 55.205 56.100 0.150 0.000 0.898 29 R CB 2.558 32.945 30.300 0.144 0.000 1.183 29 R HN 0.665 nan 8.270 nan 0.000 0.456 30 R N 1.481 122.105 120.500 0.207 0.000 2.643 30 R HA 0.207 4.537 4.340 -0.016 0.000 0.270 30 R C -0.626 175.881 176.300 0.345 0.000 1.061 30 R CA 0.074 56.319 56.100 0.243 0.000 1.107 30 R CB 0.347 30.756 30.300 0.183 0.000 0.999 30 R HN 0.826 nan 8.270 nan 0.000 0.460 31 C N 0.730 120.259 119.300 0.381 0.000 3.173 31 C HA 0.729 5.179 4.460 -0.016 0.000 0.310 31 C C -1.051 174.205 174.990 0.444 0.000 1.306 31 C CA -1.026 58.267 59.018 0.458 0.000 1.426 31 C CB 1.140 29.145 27.740 0.441 0.000 1.800 31 C HN 0.499 nan 8.230 nan 0.000 0.470 32 V N 2.156 122.334 119.914 0.440 0.000 2.483 32 V HA 0.452 4.563 4.120 -0.016 0.000 0.297 32 V C 0.061 176.247 176.094 0.152 0.000 1.027 32 V CA -0.347 62.121 62.300 0.280 0.000 0.855 32 V CB 1.475 33.442 31.823 0.240 0.000 0.995 32 V HN 0.979 nan 8.190 nan 0.000 0.424 33 K N 3.614 124.043 120.400 0.050 0.000 2.412 33 K HA 0.201 4.511 4.320 -0.016 0.000 0.281 33 K C 0.943 177.405 176.600 -0.230 0.000 1.027 33 K CA -0.078 55.963 56.287 -0.411 0.000 0.989 33 K CB 0.718 32.976 32.500 -0.403 0.000 0.935 33 K HN 0.607 nan 8.250 nan 0.000 0.475 34 K N 2.476 122.713 120.400 -0.272 0.000 2.031 34 K HA -0.128 4.183 4.320 -0.016 0.000 0.205 34 K C 2.216 178.739 176.600 -0.129 0.000 1.049 34 K CA 1.957 58.154 56.287 -0.151 0.000 0.939 34 K CB -0.237 32.178 32.500 -0.142 0.000 0.717 34 K HN 0.876 nan 8.250 nan 0.000 0.438 35 T N 2.354 116.812 114.554 -0.161 0.000 2.668 35 T HA -0.017 4.323 4.350 -0.016 0.000 0.258 35 T C -1.222 173.427 174.700 -0.085 0.000 1.051 35 T CA 0.571 62.602 62.100 -0.114 0.000 1.155 35 T CB -1.328 67.468 68.868 -0.120 0.000 0.864 35 T HN 0.096 nan 8.240 nan 0.000 0.413 36 P HA 0.442 nan 4.420 nan 0.000 0.298 36 P C -1.209 176.052 177.300 -0.065 0.000 1.365 36 P CA -0.404 62.658 63.100 -0.063 0.000 0.835 36 P CB 0.896 32.568 31.700 -0.047 0.000 0.948 37 T N 3.631 118.147 114.554 -0.063 0.000 2.784 37 T HA 0.201 4.541 4.350 -0.016 0.000 0.291 37 T C -0.072 174.580 174.700 -0.080 0.000 0.942 37 T CA 0.271 62.331 62.100 -0.066 0.000 1.161 37 T CB 0.074 68.907 68.868 -0.058 0.000 0.885 37 T HN 0.475 nan 8.240 nan 0.000 0.534 38 Q N 1.817 121.563 119.800 -0.090 0.000 2.472 38 Q HA 0.231 4.562 4.340 -0.016 0.000 0.281 38 Q C -1.333 174.483 176.000 -0.306 0.000 0.997 38 Q CA -0.742 54.930 55.803 -0.218 0.000 0.828 38 Q CB 2.065 30.614 28.738 -0.315 0.000 1.443 38 Q HN 0.631 nan 8.270 nan 0.000 0.390 39 E N 1.698 121.675 120.200 -0.372 0.000 2.289 39 E HA 0.285 4.625 4.350 -0.016 0.000 0.278 39 E C -1.217 175.076 176.600 -0.511 0.000 1.032 39 E CA 0.196 56.434 56.400 -0.272 0.000 0.854 39 E CB 0.794 30.399 29.700 -0.158 0.000 1.046 39 E HN 0.330 nan 8.360 nan 0.000 0.409 40 Y N -0.105 120.295 120.300 0.166 0.000 2.698 40 Y HA 0.593 5.132 4.550 -0.019 0.000 0.332 40 Y C -0.342 175.688 175.900 0.217 0.000 1.119 40 Y CA -1.265 56.958 58.100 0.205 0.000 1.109 40 Y CB 1.627 40.244 38.460 0.261 0.000 1.308 40 Y HN 0.484 nan 8.280 nan 0.000 0.499 41 A N 0.758 123.842 122.820 0.440 0.000 2.310 41 A HA 0.779 5.089 4.320 -0.016 0.000 0.304 41 A C -1.069 176.736 177.584 0.369 0.000 1.231 41 A CA -0.566 51.678 52.037 0.344 0.000 0.799 41 A CB -0.046 19.125 19.000 0.284 0.000 1.162 41 A HN 0.759 nan 8.150 nan 0.000 0.486 42 A N 2.929 125.929 122.820 0.300 0.000 2.269 42 A HA 0.534 4.845 4.320 -0.016 0.000 0.302 42 A C 0.291 177.979 177.584 0.174 0.000 1.266 42 A CA -0.451 51.712 52.037 0.210 0.000 0.894 42 A CB 0.157 19.259 19.000 0.171 0.000 1.147 42 A HN 0.786 nan 8.150 nan 0.000 0.537 43 K N 3.673 124.194 120.400 0.202 0.000 2.297 43 K HA 0.456 4.766 4.320 -0.016 0.000 0.286 43 K C -1.013 175.582 176.600 -0.008 0.000 1.053 43 K CA -0.086 56.284 56.287 0.138 0.000 0.940 43 K CB 0.264 32.911 32.500 0.244 0.000 1.019 43 K HN 0.678 nan 8.250 nan 0.000 0.475 44 I N 6.267 126.796 120.570 -0.067 0.000 2.362 44 I HA 0.286 4.446 4.170 -0.016 0.000 0.289 44 I C -0.663 175.394 176.117 -0.099 0.000 0.994 44 I CA -1.045 60.118 61.300 -0.229 0.000 1.158 44 I CB 1.414 39.266 38.000 -0.245 0.000 1.315 44 I HN 0.491 nan 8.210 nan 0.000 0.451 45 I N 5.549 126.052 120.570 -0.112 0.000 2.382 45 I HA 0.224 4.384 4.170 -0.016 0.000 0.286 45 I C 0.085 176.169 176.117 -0.055 0.000 1.002 45 I CA -0.450 60.820 61.300 -0.050 0.000 1.135 45 I CB 1.397 39.361 38.000 -0.061 0.000 1.288 45 I HN 0.448 nan 8.210 nan 0.000 0.448 46 N N 3.710 122.351 118.700 -0.100 0.000 2.431 46 N HA 0.057 4.787 4.740 -0.016 0.000 0.265 46 N C 0.926 176.235 175.510 -0.334 0.000 1.184 46 N CA 0.198 53.005 53.050 -0.406 0.000 0.943 46 N CB 0.812 39.116 38.487 -0.305 0.000 1.080 46 N HN 0.743 nan 8.380 nan 0.000 0.477 47 T N 0.271 114.606 114.554 -0.365 0.000 3.069 47 T HA 0.158 4.498 4.350 -0.016 0.000 0.252 47 T C 1.141 175.746 174.700 -0.158 0.000 1.053 47 T CA 0.168 62.138 62.100 -0.217 0.000 0.964 47 T CB 0.006 68.832 68.868 -0.070 0.000 1.005 47 T HN 0.388 nan 8.240 nan 0.000 0.532 48 K N 1.564 121.832 120.400 -0.220 0.000 2.097 48 K HA 0.056 4.366 4.320 -0.016 0.000 0.205 48 K C 2.825 179.368 176.600 -0.095 0.000 1.050 48 K CA 1.612 57.816 56.287 -0.139 0.000 0.938 48 K CB -0.338 32.060 32.500 -0.170 0.000 0.718 48 K HN 0.472 nan 8.250 nan 0.000 0.442 49 K N 1.450 121.774 120.400 -0.126 0.000 2.217 49 K HA 0.037 4.347 4.320 -0.016 0.000 0.202 49 K C 0.937 177.483 176.600 -0.091 0.000 1.051 49 K CA 0.833 57.063 56.287 -0.096 0.000 0.952 49 K CB -0.941 31.497 32.500 -0.103 0.000 0.736 49 K HN 0.093 nan 8.250 nan 0.000 0.453 50 L N 2.644 123.777 121.223 -0.149 0.000 2.490 50 L HA 0.087 4.417 4.340 -0.016 0.000 0.274 50 L C 1.141 177.953 176.870 -0.097 0.000 1.201 50 L CA -0.533 54.165 54.840 -0.238 0.000 0.869 50 L CB 0.964 42.636 42.059 -0.646 0.000 1.123 50 L HN 0.512 nan 8.230 nan 0.000 0.484 51 S N 2.168 117.824 115.700 -0.073 0.000 2.617 51 S HA 0.281 4.741 4.470 -0.016 0.000 0.259 51 S C 1.173 175.822 174.600 0.082 0.000 1.301 51 S CA -0.205 57.999 58.200 0.007 0.000 0.984 51 S CB 1.329 64.523 63.200 -0.011 0.000 0.954 51 S HN 0.687 nan 8.310 nan 0.000 0.572 52 A N 0.927 123.799 122.820 0.088 0.000 1.908 52 A HA -0.123 4.188 4.320 -0.016 0.000 0.218 52 A C 2.301 179.927 177.584 0.071 0.000 1.181 52 A CA 1.724 53.820 52.037 0.098 0.000 0.627 52 A CB -0.924 18.103 19.000 0.044 0.000 0.818 52 A HN 0.928 nan 8.150 nan 0.000 0.445 53 R N -0.495 120.022 120.500 0.029 0.000 2.096 53 R HA -0.151 4.179 4.340 -0.016 0.000 0.235 53 R C 1.218 177.510 176.300 -0.012 0.000 1.127 53 R CA 1.753 57.859 56.100 0.010 0.000 0.968 53 R CB -0.276 30.026 30.300 0.003 0.000 0.861 53 R HN 0.466 nan 8.270 nan 0.000 0.440 54 D N -0.529 119.842 120.400 -0.048 0.000 2.183 54 D HA -0.130 4.500 4.640 -0.016 0.000 0.203 54 D C 1.788 177.998 176.300 -0.151 0.000 0.969 54 D CA 0.901 54.833 54.000 -0.114 0.000 0.842 54 D CB -0.264 40.433 40.800 -0.171 0.000 0.957 54 D HN 0.380 nan 8.370 nan 0.000 0.484 55 H N 0.680 119.708 119.070 -0.070 0.000 2.319 55 H HA -0.122 4.424 4.556 -0.017 0.000 0.299 55 H C 2.497 177.772 175.328 -0.088 0.000 1.092 55 H CA 1.999 57.994 56.048 -0.089 0.000 1.302 55 H CB -0.234 29.481 29.762 -0.079 0.000 1.373 55 H HN 0.291 nan 8.280 nan 0.000 0.497 56 Q N 1.556 121.391 119.800 0.059 0.000 2.084 56 Q HA -0.156 4.175 4.340 -0.016 0.000 0.202 56 Q C 2.525 178.515 176.000 -0.017 0.000 0.978 56 Q CA 1.959 57.769 55.803 0.012 0.000 0.844 56 Q CB -0.718 28.027 28.738 0.012 0.000 0.898 56 Q HN 0.380 nan 8.270 nan 0.000 0.426 57 K N -0.094 120.289 120.400 -0.029 0.000 2.097 57 K HA -0.013 4.298 4.320 -0.016 0.000 0.206 57 K C 2.273 178.838 176.600 -0.058 0.000 1.049 57 K CA 1.178 57.440 56.287 -0.042 0.000 0.933 57 K CB -0.800 31.672 32.500 -0.048 0.000 0.717 57 K HN 0.632 nan 8.250 nan 0.000 0.442 58 L N 1.321 122.492 121.223 -0.086 0.000 2.027 58 L HA -0.029 4.301 4.340 -0.016 0.000 0.206 58 L C 2.115 178.906 176.870 -0.132 0.000 1.074 58 L CA 1.921 56.687 54.840 -0.124 0.000 0.745 58 L CB -0.582 41.363 42.059 -0.191 0.000 0.898 58 L HN 0.260 nan 8.230 nan 0.000 0.433 59 E N -0.518 119.615 120.200 -0.111 0.000 2.118 59 E HA -0.288 4.052 4.350 -0.016 0.000 0.195 59 E C 2.323 178.887 176.600 -0.061 0.000 0.992 59 E CA 1.511 57.853 56.400 -0.095 0.000 0.804 59 E CB -0.186 29.476 29.700 -0.064 0.000 0.741 59 E HN 0.424 nan 8.360 nan 0.000 0.458 60 R N 0.958 121.432 120.500 -0.044 0.000 2.073 60 R HA -0.207 4.123 4.340 -0.016 0.000 0.234 60 R C 2.295 178.583 176.300 -0.021 0.000 1.134 60 R CA 1.858 57.941 56.100 -0.029 0.000 0.952 60 R CB -0.068 30.217 30.300 -0.025 0.000 0.850 60 R HN 0.168 nan 8.270 nan 0.000 0.433 61 E N -0.154 120.036 120.200 -0.016 0.000 2.051 61 E HA -0.214 4.126 4.350 -0.016 0.000 0.192 61 E C 1.819 178.430 176.600 0.019 0.000 0.991 61 E CA 1.321 57.733 56.400 0.021 0.000 0.799 61 E CB -0.194 29.526 29.700 0.034 0.000 0.748 61 E HN 0.450 nan 8.360 nan 0.000 0.449 62 A N 1.627 124.438 122.820 -0.014 0.000 1.892 62 A HA -0.268 4.042 4.320 -0.016 0.000 0.218 62 A C 2.272 179.836 177.584 -0.033 0.000 1.188 62 A CA 1.975 53.999 52.037 -0.021 0.000 0.631 62 A CB -0.765 18.210 19.000 -0.041 0.000 0.822 62 A HN 0.329 nan 8.150 nan 0.000 0.447 63 R N -0.377 120.102 120.500 -0.035 0.000 2.083 63 R HA -0.099 4.231 4.340 -0.016 0.000 0.237 63 R C 2.026 178.299 176.300 -0.046 0.000 1.137 63 R CA 1.883 57.962 56.100 -0.035 0.000 0.951 63 R CB -0.451 29.833 30.300 -0.026 0.000 0.851 63 R HN 0.541 nan 8.270 nan 0.000 0.434 64 I N 0.228 120.772 120.570 -0.044 0.000 2.208 64 I HA -0.388 3.772 4.170 -0.016 0.000 0.245 64 I C 2.389 178.408 176.117 -0.163 0.000 1.097 64 I CA 1.223 62.479 61.300 -0.074 0.000 1.363 64 I CB -0.212 37.771 38.000 -0.028 0.000 1.051 64 I HN 0.397 nan 8.210 nan 0.000 0.413 65 C N -0.069 119.153 119.300 -0.130 0.000 2.440 65 C HA -0.106 4.345 4.460 -0.016 0.000 0.278 65 C C 2.897 177.808 174.990 -0.132 0.000 1.295 65 C CA 0.508 59.439 59.018 -0.146 0.000 1.738 65 C CB -1.041 26.724 27.740 0.041 0.000 1.987 65 C HN 0.446 nan 8.230 nan 0.000 0.492 66 R N 1.189 121.626 120.500 -0.105 0.000 2.081 66 R HA -0.036 4.294 4.340 -0.016 0.000 0.235 66 R C 1.909 178.153 176.300 -0.094 0.000 1.131 66 R CA 1.571 57.614 56.100 -0.096 0.000 0.960 66 R CB -0.676 29.582 30.300 -0.069 0.000 0.856 66 R HN 0.517 nan 8.270 nan 0.000 0.436 67 L N -0.024 121.141 121.223 -0.096 0.000 2.201 67 L HA -0.025 4.305 4.340 -0.016 0.000 0.212 67 L C 0.362 177.137 176.870 -0.159 0.000 1.105 67 L CA 0.474 55.258 54.840 -0.094 0.000 0.775 67 L CB -0.154 41.865 42.059 -0.067 0.000 0.913 67 L HN 0.113 nan 8.230 nan 0.000 0.440 68 L N 1.635 122.750 121.223 -0.180 0.000 2.270 68 L HA 0.243 4.573 4.340 -0.016 0.000 0.286 68 L C -0.287 176.516 176.870 -0.111 0.000 1.059 68 L CA -0.169 54.572 54.840 -0.166 0.000 0.839 68 L CB 0.472 42.376 42.059 -0.259 0.000 1.221 68 L HN -0.044 nan 8.230 nan 0.000 0.431 69 K N 3.909 124.273 120.400 -0.061 0.000 2.473 69 K HA 0.414 4.725 4.320 -0.016 0.000 0.246 69 K C -1.081 175.435 176.600 -0.140 0.000 1.011 69 K CA -0.411 55.831 56.287 -0.076 0.000 0.984 69 K CB 1.542 34.014 32.500 -0.047 0.000 1.250 69 K HN 0.480 nan 8.250 nan 0.000 0.454 70 H N 3.224 122.120 119.070 -0.290 0.000 2.974 70 H HA 0.208 4.755 4.556 -0.016 0.000 0.366 70 H C -2.121 173.104 175.328 -0.172 0.000 1.155 70 H CA -1.516 54.309 56.048 -0.372 0.000 1.186 70 H CB 2.732 32.091 29.762 -0.673 0.000 1.799 70 H HN 0.093 nan 8.280 nan 0.000 0.541 71 P HA -0.054 nan 4.420 nan 0.000 0.225 71 P C -0.063 177.209 177.300 -0.047 0.000 1.148 71 P CA 1.012 63.982 63.100 -0.216 0.000 0.779 71 P CB 0.311 31.857 31.700 -0.256 0.000 0.780 72 N N -0.705 118.072 118.700 0.128 0.000 2.275 72 N HA 0.263 4.994 4.740 -0.016 0.000 0.236 72 N C -0.096 175.515 175.510 0.170 0.000 1.154 72 N CA -0.128 53.030 53.050 0.180 0.000 0.866 72 N CB 0.274 38.886 38.487 0.208 0.000 1.093 72 N HN 0.147 nan 8.380 nan 0.000 0.515 73 I N 0.434 121.096 120.570 0.154 0.000 2.582 73 I HA 0.275 4.436 4.170 -0.016 0.000 0.292 73 I C -0.339 175.841 176.117 0.105 0.000 1.066 73 I CA -1.264 60.118 61.300 0.137 0.000 1.053 73 I CB 2.459 40.520 38.000 0.103 0.000 1.241 73 I HN -0.260 nan 8.210 nan 0.000 0.421 74 V N 4.405 124.396 119.914 0.129 0.000 2.485 74 V HA 0.073 4.183 4.120 -0.016 0.000 0.287 74 V C 0.693 176.894 176.094 0.178 0.000 1.022 74 V CA -0.099 62.280 62.300 0.132 0.000 1.067 74 V CB 0.687 32.559 31.823 0.081 0.000 0.967 74 V HN 0.686 nan 8.190 nan 0.000 0.479 75 R N 4.716 125.320 120.500 0.173 0.000 2.438 75 R HA 0.370 4.700 4.340 -0.016 0.000 0.287 75 R C -0.473 175.934 176.300 0.179 0.000 1.077 75 R CA -0.682 55.473 56.100 0.091 0.000 1.034 75 R CB 0.969 31.242 30.300 -0.045 0.000 0.993 75 R HN 0.628 nan 8.270 nan 0.000 0.459 76 L N 3.093 124.324 121.223 0.012 0.000 2.319 76 L HA 0.323 4.654 4.340 -0.016 0.000 0.280 76 L C 0.752 177.448 176.870 -0.289 0.000 1.099 76 L CA 0.572 55.269 54.840 -0.240 0.000 0.828 76 L CB 1.016 42.887 42.059 -0.313 0.000 1.150 76 L HN 0.906 nan 8.230 nan 0.000 0.442 77 H N 1.513 120.487 119.070 -0.160 0.000 2.547 77 H HA 0.286 4.832 4.556 -0.016 0.000 0.272 77 H C -0.497 174.732 175.328 -0.165 0.000 0.971 77 H CA 0.522 56.491 56.048 -0.132 0.000 1.245 77 H CB 0.587 30.259 29.762 -0.151 0.000 1.440 77 H HN 0.645 nan 8.280 nan 0.000 0.540 78 D N -1.428 118.892 120.400 -0.134 0.000 2.685 78 D HA 0.140 4.770 4.640 -0.016 0.000 0.236 78 D C -1.341 174.860 176.300 -0.165 0.000 1.233 78 D CA -0.413 53.520 54.000 -0.113 0.000 0.760 78 D CB 1.853 42.616 40.800 -0.062 0.000 1.410 78 D HN -0.089 nan 8.370 nan 0.000 0.439 79 S N 1.935 117.570 115.700 -0.108 0.000 2.707 79 S HA 0.667 5.127 4.470 -0.016 0.000 0.312 79 S C -0.873 173.643 174.600 -0.141 0.000 1.116 79 S CA -0.575 57.574 58.200 -0.085 0.000 1.078 79 S CB -0.019 63.205 63.200 0.039 0.000 0.997 79 S HN 0.316 nan 8.310 nan 0.000 0.477 80 I N 3.351 123.739 120.570 -0.304 0.000 2.378 80 I HA 0.385 4.545 4.170 -0.016 0.000 0.291 80 I C 0.233 176.101 176.117 -0.416 0.000 0.992 80 I CA -0.512 60.651 61.300 -0.228 0.000 1.154 80 I CB 2.031 39.982 38.000 -0.082 0.000 1.315 80 I HN 0.437 nan 8.210 nan 0.000 0.448 81 S N 5.715 121.323 115.700 -0.154 0.000 2.429 81 S HA 0.443 4.903 4.470 -0.016 0.000 0.302 81 S C -0.412 174.239 174.600 0.084 0.000 1.115 81 S CA -0.470 57.730 58.200 -0.001 0.000 1.095 81 S CB 0.566 63.838 63.200 0.120 0.000 0.987 81 S HN 0.566 nan 8.310 nan 0.000 0.474 82 E N 1.683 121.974 120.200 0.152 0.000 2.404 82 E HA 0.220 4.560 4.350 -0.016 0.000 0.264 82 E C 0.616 177.316 176.600 0.167 0.000 0.946 82 E CA -0.806 55.706 56.400 0.187 0.000 0.806 82 E CB 0.834 30.711 29.700 0.296 0.000 1.334 82 E HN 0.465 nan 8.360 nan 0.000 0.429 83 E N 0.164 120.459 120.200 0.157 0.000 2.012 83 E HA -0.143 4.197 4.350 -0.016 0.000 0.197 83 E C 1.623 178.264 176.600 0.068 0.000 1.007 83 E CA 1.951 58.415 56.400 0.107 0.000 0.816 83 E CB -0.722 29.038 29.700 0.100 0.000 0.762 83 E HN 0.674 nan 8.360 nan 0.000 0.451 84 G N -2.247 106.598 108.800 0.076 0.000 3.088 84 G HA2 0.298 4.248 3.960 -0.016 0.000 0.217 84 G HA3 0.298 4.248 3.960 -0.016 0.000 0.217 84 G C 0.057 174.675 174.900 -0.469 0.000 1.159 84 G CA -0.136 44.862 45.100 -0.170 0.000 0.760 84 G HN 0.288 nan 8.290 nan 0.000 0.550 85 F N -1.425 118.508 119.950 -0.029 0.000 2.599 85 F HA 0.539 5.056 4.527 -0.016 0.000 0.311 85 F C -0.390 175.283 175.800 -0.212 0.000 1.076 85 F CA -1.219 56.666 58.000 -0.192 0.000 0.937 85 F CB 2.134 40.922 39.000 -0.354 0.000 1.282 85 F HN -0.018 nan 8.300 nan 0.000 0.460 86 H N 0.610 119.534 119.070 -0.243 0.000 2.524 86 H HA 0.604 5.151 4.556 -0.014 0.000 0.353 86 H C -1.792 173.222 175.328 -0.525 0.000 1.136 86 H CA -0.787 55.122 56.048 -0.232 0.000 1.193 86 H CB 1.234 30.925 29.762 -0.118 0.000 1.558 86 H HN 0.468 nan 8.280 nan 0.000 0.515 87 Y N 4.112 124.135 120.300 -0.461 0.000 2.326 87 Y HA 0.303 4.846 4.550 -0.011 0.000 0.329 87 Y C -0.789 174.912 175.900 -0.330 0.000 0.973 87 Y CA -0.863 56.972 58.100 -0.442 0.000 1.162 87 Y CB 1.247 39.215 38.460 -0.820 0.000 1.147 87 Y HN 0.371 nan 8.280 nan 0.000 0.456 88 L N 4.938 126.127 121.223 -0.058 0.000 2.255 88 L HA 0.506 4.836 4.340 -0.016 0.000 0.289 88 L C -0.683 176.011 176.870 -0.294 0.000 1.046 88 L CA -0.921 53.799 54.840 -0.199 0.000 0.816 88 L CB 0.741 42.726 42.059 -0.123 0.000 1.197 88 L HN 0.359 nan 8.230 nan 0.000 0.427 89 V N 4.161 123.862 119.914 -0.355 0.000 2.364 89 V HA 0.371 4.481 4.120 -0.016 0.000 0.272 89 V C -0.073 175.855 176.094 -0.276 0.000 1.036 89 V CA -0.219 61.957 62.300 -0.207 0.000 0.880 89 V CB 0.720 32.397 31.823 -0.243 0.000 0.991 89 V HN 0.377 nan 8.190 nan 0.000 0.460 90 F N 1.191 121.243 119.950 0.169 0.000 2.541 90 F HA 0.481 4.999 4.527 -0.014 0.000 0.331 90 F C 0.735 176.775 175.800 0.400 0.000 1.057 90 F CA -1.031 57.101 58.000 0.220 0.000 0.975 90 F CB 0.926 40.023 39.000 0.162 0.000 1.246 90 F HN 0.383 nan 8.300 nan 0.000 0.484 91 D N 1.513 122.288 120.400 0.624 0.000 2.506 91 D HA 0.041 4.672 4.640 -0.016 0.000 0.234 91 D C -0.426 176.073 176.300 0.332 0.000 1.143 91 D CA 0.261 54.553 54.000 0.486 0.000 0.871 91 D CB 0.582 41.596 40.800 0.356 0.000 1.190 91 D HN 0.223 nan 8.370 nan 0.000 0.459 92 L N 3.360 124.703 121.223 0.200 0.000 2.313 92 L HA 0.216 4.546 4.340 -0.016 0.000 0.282 92 L C -0.457 176.462 176.870 0.082 0.000 1.092 92 L CA -0.453 54.464 54.840 0.128 0.000 0.831 92 L CB 0.976 43.071 42.059 0.060 0.000 1.159 92 L HN 0.212 nan 8.230 nan 0.000 0.442 93 V N 1.859 121.818 119.914 0.074 0.000 2.347 93 V HA 0.533 4.643 4.120 -0.016 0.000 0.280 93 V C 0.572 176.686 176.094 0.033 0.000 1.021 93 V CA 0.331 62.661 62.300 0.050 0.000 0.847 93 V CB 0.842 32.693 31.823 0.047 0.000 0.990 93 V HN 0.888 nan 8.190 nan 0.000 0.444 94 T N 0.521 115.089 114.554 0.023 0.000 3.085 94 T HA 0.279 4.619 4.350 -0.016 0.000 0.264 94 T C 1.359 176.067 174.700 0.014 0.000 1.019 94 T CA 0.629 62.738 62.100 0.015 0.000 0.910 94 T CB 0.459 69.330 68.868 0.004 0.000 1.059 94 T HN 0.976 nan 8.240 nan 0.000 0.542 95 G N 0.744 109.555 108.800 0.019 0.000 3.042 95 G HA2 0.501 4.451 3.960 -0.016 0.000 0.212 95 G HA3 0.501 4.451 3.960 -0.016 0.000 0.212 95 G C 0.965 175.879 174.900 0.023 0.000 1.166 95 G CA 0.001 45.113 45.100 0.022 0.000 0.767 95 G HN 0.979 nan 8.290 nan 0.000 0.546 96 G N 0.043 108.855 108.800 0.020 0.000 2.796 96 G HA2 -0.230 3.721 3.960 -0.016 0.000 0.226 96 G HA3 -0.230 3.721 3.960 -0.016 0.000 0.226 96 G C -0.205 174.708 174.900 0.022 0.000 1.381 96 G CA -0.390 44.721 45.100 0.019 0.000 0.867 96 G HN 0.432 nan 8.290 nan 0.000 0.552 97 E N -0.433 119.780 120.200 0.021 0.000 2.442 97 E HA 0.155 4.495 4.350 -0.016 0.000 0.262 97 E C 1.614 178.259 176.600 0.075 0.000 1.004 97 E CA -0.026 56.389 56.400 0.025 0.000 0.928 97 E CB 0.864 30.578 29.700 0.023 0.000 0.937 97 E HN 0.571 nan 8.360 nan 0.000 0.446 98 L N 4.124 125.406 121.223 0.098 0.000 2.012 98 L HA -0.215 4.115 4.340 -0.016 0.000 0.210 98 L C 1.677 178.712 176.870 0.275 0.000 1.073 98 L CA 1.854 56.801 54.840 0.179 0.000 0.748 98 L CB -0.378 41.811 42.059 0.217 0.000 0.891 98 L HN 0.574 nan 8.230 nan 0.000 0.431 99 F N 0.310 120.267 119.950 0.012 0.000 2.216 99 F HA -0.118 4.399 4.527 -0.016 0.000 0.300 99 F C 2.546 178.342 175.800 -0.006 0.000 1.085 99 F CA 1.052 59.059 58.000 0.011 0.000 1.326 99 F CB -0.715 38.341 39.000 0.094 0.000 1.027 99 F HN 0.232 nan 8.300 nan 0.000 0.497 100 E N -0.238 120.075 120.200 0.188 0.000 2.107 100 E HA -0.209 4.131 4.350 -0.016 0.000 0.191 100 E C 1.765 178.389 176.600 0.040 0.000 0.982 100 E CA 1.341 57.794 56.400 0.090 0.000 0.809 100 E CB -0.489 29.252 29.700 0.068 0.000 0.756 100 E HN 0.456 nan 8.360 nan 0.000 0.459 101 D N 0.547 120.974 120.400 0.044 0.000 2.144 101 D HA -0.076 4.554 4.640 -0.016 0.000 0.200 101 D C 2.003 178.290 176.300 -0.022 0.000 0.978 101 D CA 0.629 54.641 54.000 0.020 0.000 0.833 101 D CB -0.006 40.818 40.800 0.040 0.000 0.961 101 D HN 0.057 nan 8.370 nan 0.000 0.470 102 I N 0.330 120.857 120.570 -0.073 0.000 2.226 102 I HA -0.223 3.937 4.170 -0.016 0.000 0.245 102 I C 2.392 178.365 176.117 -0.239 0.000 1.100 102 I CA 1.023 62.181 61.300 -0.237 0.000 1.374 102 I CB -0.304 37.403 38.000 -0.490 0.000 1.057 102 I HN 0.122 nan 8.210 nan 0.000 0.413 103 V N -1.191 118.627 119.914 -0.161 0.000 2.970 103 V HA 0.007 4.117 4.120 -0.016 0.000 0.260 103 V C 2.110 178.173 176.094 -0.051 0.000 1.100 103 V CA 1.426 63.659 62.300 -0.112 0.000 1.122 103 V CB -0.944 30.841 31.823 -0.063 0.000 0.721 103 V HN 0.323 nan 8.190 nan 0.000 0.483 104 A N 0.080 122.878 122.820 -0.037 0.000 2.275 104 A HA 0.305 4.615 4.320 -0.016 0.000 0.212 104 A C 1.334 178.914 177.584 -0.007 0.000 1.201 104 A CA -0.271 51.758 52.037 -0.013 0.000 0.843 104 A CB -0.252 18.745 19.000 -0.005 0.000 0.873 104 A HN 0.635 nan 8.150 nan 0.000 0.492 105 R N -1.301 119.195 120.500 -0.005 0.000 2.560 105 R HA 0.473 4.804 4.340 -0.016 0.000 0.270 105 R C 1.333 177.645 176.300 0.020 0.000 1.074 105 R CA 0.385 56.495 56.100 0.017 0.000 1.140 105 R CB 0.383 30.714 30.300 0.052 0.000 1.073 105 R HN 0.315 nan 8.270 nan 0.000 0.527 106 E N 0.834 121.027 120.200 -0.011 0.000 2.076 106 E HA -0.097 4.243 4.350 -0.016 0.000 0.190 106 E C 0.008 176.499 176.600 -0.180 0.000 0.979 106 E CA 1.028 57.384 56.400 -0.073 0.000 0.807 106 E CB 0.187 29.838 29.700 -0.081 0.000 0.761 106 E HN 0.433 nan 8.360 nan 0.000 0.454 107 Y N -1.629 118.617 120.300 -0.089 0.000 2.485 107 Y HA 0.617 5.157 4.550 -0.016 0.000 0.345 107 Y C -1.807 174.248 175.900 0.259 0.000 0.998 107 Y CA -1.795 56.265 58.100 -0.066 0.000 1.059 107 Y CB 1.534 39.940 38.460 -0.090 0.000 1.234 107 Y HN 0.433 nan 8.280 nan 0.000 0.461 108 Y N 4.188 124.682 120.300 0.323 0.000 2.287 108 Y HA 0.526 5.066 4.550 -0.016 0.000 0.321 108 Y C -0.725 175.206 175.900 0.051 0.000 1.173 108 Y CA -0.426 57.747 58.100 0.120 0.000 1.124 108 Y CB 1.217 39.708 38.460 0.052 0.000 1.201 108 Y HN 0.898 nan 8.280 nan 0.000 0.421 109 S N 2.505 117.890 115.700 -0.525 0.000 2.751 109 S HA 0.457 4.917 4.470 -0.016 0.000 0.310 109 S C 0.637 174.905 174.600 -0.552 0.000 1.128 109 S CA -0.693 57.251 58.200 -0.426 0.000 0.931 109 S CB 1.886 64.963 63.200 -0.205 0.000 1.177 109 S HN 0.723 nan 8.310 nan 0.000 0.530 110 E N 0.506 120.542 120.200 -0.273 0.000 2.130 110 E HA -0.200 4.141 4.350 -0.016 0.000 0.196 110 E C 2.200 178.670 176.600 -0.217 0.000 0.998 110 E CA 1.414 57.770 56.400 -0.074 0.000 0.806 110 E CB -0.484 29.321 29.700 0.176 0.000 0.738 110 E HN 0.723 nan 8.360 nan 0.000 0.459 111 A N 1.472 124.136 122.820 -0.261 0.000 1.972 111 A HA -0.222 4.088 4.320 -0.016 0.000 0.219 111 A C 1.623 179.051 177.584 -0.259 0.000 1.169 111 A CA 1.712 53.568 52.037 -0.301 0.000 0.635 111 A CB -0.225 18.643 19.000 -0.221 0.000 0.810 111 A HN 0.142 nan 8.150 nan 0.000 0.446 112 D N 0.085 120.325 120.400 -0.266 0.000 2.137 112 D HA 0.034 4.664 4.640 -0.016 0.000 0.202 112 D C 2.277 178.552 176.300 -0.043 0.000 0.970 112 D CA 1.284 55.195 54.000 -0.149 0.000 0.837 112 D CB -0.534 40.167 40.800 -0.164 0.000 0.981 112 D HN 0.406 nan 8.370 nan 0.000 0.475 113 A N 0.959 123.677 122.820 -0.169 0.000 1.892 113 A HA -0.223 4.088 4.320 -0.016 0.000 0.218 113 A C 2.369 179.970 177.584 0.028 0.000 1.188 113 A CA 2.350 54.418 52.037 0.053 0.000 0.631 113 A CB -0.837 18.243 19.000 0.133 0.000 0.822 113 A HN 0.240 nan 8.150 nan 0.000 0.447 114 S N -1.644 113.873 115.700 -0.306 0.000 2.382 114 S HA -0.230 4.231 4.470 -0.016 0.000 0.228 114 S C 2.028 176.535 174.600 -0.155 0.000 1.027 114 S CA 1.472 59.332 58.200 -0.566 0.000 0.991 114 S CB -0.643 61.819 63.200 -1.230 0.000 0.823 114 S HN 0.744 nan 8.310 nan 0.000 0.469 115 H N 0.009 118.974 119.070 -0.175 0.000 2.352 115 H HA -0.111 4.435 4.556 -0.016 0.000 0.299 115 H C 2.245 177.606 175.328 0.054 0.000 1.097 115 H CA 1.966 57.984 56.048 -0.051 0.000 1.311 115 H CB -0.467 29.257 29.762 -0.063 0.000 1.377 115 H HN 0.520 nan 8.280 nan 0.000 0.504 116 C N 0.380 119.730 119.300 0.083 0.000 2.442 116 C HA -0.128 4.322 4.460 -0.016 0.000 0.279 116 C C 2.893 177.912 174.990 0.049 0.000 1.237 116 C CA 0.683 59.741 59.018 0.068 0.000 1.722 116 C CB -1.187 26.647 27.740 0.156 0.000 2.056 116 C HN 0.522 nan 8.230 nan 0.000 0.469 117 I N 0.414 121.042 120.570 0.095 0.000 2.335 117 I HA -0.199 3.961 4.170 -0.016 0.000 0.251 117 I C 2.426 178.581 176.117 0.064 0.000 1.129 117 I CA 1.699 63.061 61.300 0.103 0.000 1.402 117 I CB -0.611 37.506 38.000 0.194 0.000 1.069 117 I HN 0.471 nan 8.210 nan 0.000 0.424 118 H N 0.241 119.292 119.070 -0.031 0.000 2.290 118 H HA -0.210 4.336 4.556 -0.016 0.000 0.298 118 H C 2.221 177.521 175.328 -0.046 0.000 1.087 118 H CA 2.297 58.319 56.048 -0.044 0.000 1.291 118 H CB -0.091 29.620 29.762 -0.086 0.000 1.369 118 H HN 0.431 nan 8.280 nan 0.000 0.492 119 Q N -0.241 119.474 119.800 -0.142 0.000 2.084 119 Q HA -0.109 4.222 4.340 -0.016 0.000 0.202 119 Q C 2.579 178.514 176.000 -0.110 0.000 0.978 119 Q CA 1.776 57.494 55.803 -0.141 0.000 0.844 119 Q CB -0.009 28.675 28.738 -0.090 0.000 0.898 119 Q HN 0.553 nan 8.270 nan 0.000 0.426 120 I N 0.436 120.962 120.570 -0.073 0.000 2.226 120 I HA -0.290 3.870 4.170 -0.016 0.000 0.245 120 I C 2.047 178.103 176.117 -0.101 0.000 1.100 120 I CA 1.087 62.346 61.300 -0.069 0.000 1.374 120 I CB -0.156 37.825 38.000 -0.031 0.000 1.057 120 I HN 0.192 nan 8.210 nan 0.000 0.413 121 L N -0.016 121.147 121.223 -0.101 0.000 2.156 121 L HA -0.130 4.200 4.340 -0.016 0.000 0.208 121 L C 2.569 179.351 176.870 -0.147 0.000 1.095 121 L CA 0.866 55.645 54.840 -0.101 0.000 0.770 121 L CB -0.505 41.527 42.059 -0.045 0.000 0.914 121 L HN 0.206 nan 8.230 nan 0.000 0.439 122 E N 0.054 120.130 120.200 -0.206 0.000 2.110 122 E HA -0.195 4.145 4.350 -0.016 0.000 0.193 122 E C 2.399 178.829 176.600 -0.283 0.000 0.988 122 E CA 1.684 57.976 56.400 -0.179 0.000 0.804 122 E CB -0.138 29.483 29.700 -0.130 0.000 0.745 122 E HN 0.557 nan 8.360 nan 0.000 0.458 123 S N 0.420 115.963 115.700 -0.261 0.000 2.371 123 S HA -0.084 4.376 4.470 -0.016 0.000 0.224 123 S C 2.305 176.783 174.600 -0.202 0.000 1.029 123 S CA 1.125 59.142 58.200 -0.305 0.000 0.978 123 S CB -0.584 62.546 63.200 -0.116 0.000 0.833 123 S HN 0.044 nan 8.310 nan 0.000 0.466 124 V N 3.092 122.880 119.914 -0.210 0.000 2.343 124 V HA -0.154 3.956 4.120 -0.016 0.000 0.247 124 V C 2.805 178.642 176.094 -0.429 0.000 1.051 124 V CA 2.197 64.294 62.300 -0.339 0.000 1.036 124 V CB -1.349 30.282 31.823 -0.320 0.000 0.654 124 V HN 0.579 nan 8.190 nan 0.000 0.451 125 N N -0.093 118.473 118.700 -0.224 0.000 2.166 125 N HA -0.221 4.509 4.740 -0.016 0.000 0.186 125 N C 1.829 177.325 175.510 -0.023 0.000 1.019 125 N CA 1.934 54.929 53.050 -0.090 0.000 0.856 125 N CB -0.322 38.152 38.487 -0.021 0.000 0.993 125 N HN 0.682 nan 8.380 nan 0.000 0.426 126 H N 0.258 119.236 119.070 -0.154 0.000 2.321 126 H HA -0.047 4.499 4.556 -0.016 0.000 0.300 126 H C 2.072 177.453 175.328 0.087 0.000 1.087 126 H CA 2.289 58.296 56.048 -0.068 0.000 1.319 126 H CB -0.292 29.268 29.762 -0.337 0.000 1.379 126 H HN 0.459 nan 8.280 nan 0.000 0.501 127 I N -2.313 118.299 120.570 0.069 0.000 2.353 127 I HA -0.174 3.986 4.170 -0.016 0.000 0.248 127 I C 1.794 178.031 176.117 0.201 0.000 1.119 127 I CA 1.618 62.997 61.300 0.132 0.000 1.417 127 I CB -0.674 37.457 38.000 0.218 0.000 1.078 127 I HN 0.293 nan 8.210 nan 0.000 0.421 128 H N 0.927 120.035 119.070 0.064 0.000 2.387 128 H HA -0.131 4.415 4.556 -0.016 0.000 0.299 128 H C 2.273 177.604 175.328 0.006 0.000 1.090 128 H CA 1.472 57.544 56.048 0.039 0.000 1.332 128 H CB -0.021 29.764 29.762 0.039 0.000 1.386 128 H HN 0.516 nan 8.280 nan 0.000 0.516 129 Q N 0.133 119.998 119.800 0.108 0.000 2.135 129 Q HA -0.161 4.170 4.340 -0.016 0.000 0.204 129 Q C 1.060 176.959 176.000 -0.167 0.000 0.981 129 Q CA 1.273 57.050 55.803 -0.044 0.000 0.856 129 Q CB 0.033 28.709 28.738 -0.103 0.000 0.902 129 Q HN 0.651 nan 8.270 nan 0.000 0.425 130 H N 0.354 119.366 119.070 -0.096 0.000 2.555 130 H HA 0.039 4.585 4.556 -0.016 0.000 0.283 130 H C -0.642 174.672 175.328 -0.023 0.000 1.037 130 H CA 0.165 56.166 56.048 -0.077 0.000 1.169 130 H CB 0.165 29.857 29.762 -0.118 0.000 1.375 130 H HN 0.124 nan 8.280 nan 0.000 0.582 131 D N 0.230 120.668 120.400 0.064 0.000 2.708 131 D HA -0.190 4.441 4.640 -0.016 0.000 0.236 131 D C -0.542 175.782 176.300 0.040 0.000 1.146 131 D CA 0.757 54.778 54.000 0.034 0.000 0.662 131 D CB -1.420 39.383 40.800 0.005 0.000 1.059 131 D HN 0.461 nan 8.370 nan 0.000 0.428 132 I N -0.222 120.410 120.570 0.103 0.000 2.509 132 I HA 0.360 4.520 4.170 -0.016 0.000 0.293 132 I C 0.129 176.350 176.117 0.174 0.000 1.020 132 I CA -0.988 60.376 61.300 0.106 0.000 1.088 132 I CB 2.333 40.421 38.000 0.147 0.000 1.267 132 I HN -0.299 nan 8.210 nan 0.000 0.430 133 V N 5.100 125.061 119.914 0.078 0.000 2.409 133 V HA 0.189 4.300 4.120 -0.016 0.000 0.291 133 V C 0.851 177.004 176.094 0.098 0.000 1.020 133 V CA -0.508 61.862 62.300 0.117 0.000 0.848 133 V CB 1.328 33.138 31.823 -0.021 0.000 0.990 133 V HN 0.780 nan 8.190 nan 0.000 0.430 134 H N 5.127 124.219 119.070 0.036 0.000 2.357 134 H HA -0.020 4.526 4.556 -0.016 0.000 0.301 134 H C 1.512 176.768 175.328 -0.120 0.000 1.082 134 H CA 2.047 58.023 56.048 -0.120 0.000 1.342 134 H CB 0.361 29.969 29.762 -0.256 0.000 1.389 134 H HN 0.717 nan 8.280 nan 0.000 0.511 135 R N -0.612 119.957 120.500 0.115 0.000 3.977 135 R HA -0.199 4.131 4.340 -0.016 0.000 0.428 135 R C -0.413 175.915 176.300 0.046 0.000 1.079 135 R CA 1.278 57.403 56.100 0.042 0.000 1.269 135 R CB -1.537 28.745 30.300 -0.030 0.000 1.856 135 R HN 0.370 nan 8.270 nan 0.000 0.551 136 D N 0.016 120.546 120.400 0.217 0.000 3.007 136 D HA 0.159 4.789 4.640 -0.016 0.000 0.363 136 D C -0.603 175.683 176.300 -0.023 0.000 1.474 136 D CA -0.244 53.808 54.000 0.086 0.000 0.767 136 D CB 0.385 41.194 40.800 0.015 0.000 1.227 136 D HN -0.051 nan 8.370 nan 0.000 0.471 137 L N 2.114 123.235 121.223 -0.171 0.000 2.499 137 L HA 0.260 4.591 4.340 -0.016 0.000 0.273 137 L C 0.576 177.179 176.870 -0.444 0.000 1.195 137 L CA 1.043 55.651 54.840 -0.387 0.000 0.882 137 L CB 0.072 41.961 42.059 -0.284 0.000 1.133 137 L HN 0.363 nan 8.230 nan 0.000 0.483 138 K N 2.709 122.793 120.400 -0.527 0.000 2.711 138 K HA 0.377 4.687 4.320 -0.016 0.000 0.294 138 K C -2.746 173.532 176.600 -0.536 0.000 1.037 138 K CA -1.288 54.529 56.287 -0.785 0.000 0.858 138 K CB 0.672 32.659 32.500 -0.855 0.000 1.521 138 K HN -0.065 nan 8.250 nan 0.000 0.386 139 P HA -0.230 nan 4.420 nan 0.000 0.215 139 P C 0.478 177.549 177.300 -0.383 0.000 1.163 139 P CA 1.713 64.409 63.100 -0.672 0.000 0.894 139 P CB 0.070 31.343 31.700 -0.711 0.000 0.791 140 E N -1.159 118.880 120.200 -0.269 0.000 2.284 140 E HA -0.171 4.169 4.350 -0.016 0.000 0.200 140 E C 1.109 177.615 176.600 -0.157 0.000 1.008 140 E CA 1.079 57.377 56.400 -0.171 0.000 0.829 140 E CB -0.740 28.883 29.700 -0.129 0.000 0.744 140 E HN 0.290 nan 8.360 nan 0.000 0.491 141 N N -0.494 118.085 118.700 -0.202 0.000 2.203 141 N HA 0.133 4.863 4.740 -0.016 0.000 0.207 141 N C -0.691 174.713 175.510 -0.175 0.000 1.130 141 N CA 0.111 53.055 53.050 -0.176 0.000 0.861 141 N CB 0.678 39.041 38.487 -0.207 0.000 1.005 141 N HN 0.104 nan 8.380 nan 0.000 0.507 142 L N 1.576 122.696 121.223 -0.172 0.000 2.324 142 L HA 0.480 4.810 4.340 -0.016 0.000 0.274 142 L C -0.600 176.233 176.870 -0.063 0.000 1.012 142 L CA -0.251 54.517 54.840 -0.120 0.000 0.859 142 L CB 1.180 43.157 42.059 -0.135 0.000 1.224 142 L HN -0.230 nan 8.230 nan 0.000 0.429 143 L N 3.425 124.629 121.223 -0.031 0.000 2.319 143 L HA 0.602 4.932 4.340 -0.016 0.000 0.267 143 L C -0.472 176.410 176.870 0.019 0.000 1.011 143 L CA -0.849 53.988 54.840 -0.006 0.000 0.818 143 L CB 2.548 44.601 42.059 -0.010 0.000 1.316 143 L HN 0.411 nan 8.230 nan 0.000 0.432 144 L N 0.995 122.235 121.223 0.029 0.000 2.307 144 L HA 0.388 4.718 4.340 -0.016 0.000 0.282 144 L C 1.171 178.061 176.870 0.034 0.000 1.051 144 L CA -0.181 54.682 54.840 0.038 0.000 0.804 144 L CB 1.758 43.844 42.059 0.045 0.000 1.197 144 L HN 0.854 nan 8.230 nan 0.000 0.431 145 A N 2.546 125.388 122.820 0.037 0.000 1.892 145 A HA -0.100 4.210 4.320 -0.016 0.000 0.218 145 A C 1.033 178.634 177.584 0.029 0.000 1.188 145 A CA 1.942 54.001 52.037 0.037 0.000 0.631 145 A CB -0.284 18.739 19.000 0.037 0.000 0.822 145 A HN 0.775 nan 8.150 nan 0.000 0.447 146 S N -3.524 112.192 115.700 0.025 0.000 2.671 146 S HA 0.539 4.999 4.470 -0.016 0.000 0.277 146 S C -0.084 174.527 174.600 0.018 0.000 1.165 146 S CA -0.511 57.699 58.200 0.017 0.000 0.822 146 S CB 1.267 64.473 63.200 0.011 0.000 1.150 146 S HN 0.194 nan 8.310 nan 0.000 0.479 147 K N -0.340 120.067 120.400 0.011 0.000 2.487 147 K HA 0.208 4.518 4.320 -0.016 0.000 0.192 147 K C -0.006 176.601 176.600 0.011 0.000 1.027 147 K CA 0.063 56.356 56.287 0.012 0.000 1.054 147 K CB -0.453 32.050 32.500 0.006 0.000 0.824 147 K HN 0.503 nan 8.250 nan 0.000 0.510 148 C N 2.175 121.481 119.300 0.010 0.000 2.689 148 C HA 0.046 4.497 4.460 -0.016 0.000 0.409 148 C C 0.857 175.855 174.990 0.014 0.000 1.293 148 C CA -0.831 58.192 59.018 0.008 0.000 2.136 148 C CB 0.488 28.231 27.740 0.006 0.000 2.719 148 C HN 0.227 nan 8.230 nan 0.000 0.644 149 K N 1.232 121.638 120.400 0.009 0.000 2.484 149 K HA 0.358 4.669 4.320 -0.016 0.000 0.280 149 K C 1.189 177.800 176.600 0.019 0.000 1.013 149 K CA 0.828 57.121 56.287 0.010 0.000 1.029 149 K CB -0.119 32.381 32.500 0.001 0.000 0.902 149 K HN 1.621 nan 8.250 nan 0.000 0.481 150 G N 0.284 109.103 108.800 0.031 0.000 2.160 150 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.251 150 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.251 150 G C 0.250 175.187 174.900 0.061 0.000 1.008 150 G CA -0.003 45.128 45.100 0.052 0.000 0.724 150 G HN 1.226 nan 8.290 nan 0.000 0.514 151 A N -0.124 122.728 122.820 0.055 0.000 2.477 151 A HA 0.756 5.066 4.320 -0.016 0.000 0.246 151 A C 1.077 178.698 177.584 0.063 0.000 1.078 151 A CA 0.975 53.042 52.037 0.050 0.000 0.770 151 A CB 0.405 19.429 19.000 0.041 0.000 1.011 151 A HN 2.128 nan 8.150 nan 0.000 0.494 152 A N 2.403 125.252 122.820 0.049 0.000 2.407 152 A HA 0.500 4.811 4.320 -0.016 0.000 0.248 152 A C 0.325 177.934 177.584 0.041 0.000 1.082 152 A CA -0.338 51.724 52.037 0.041 0.000 0.785 152 A CB 0.056 19.071 19.000 0.025 0.000 1.020 152 A HN 1.072 nan 8.150 nan 0.000 0.489 153 V N 2.555 122.489 119.914 0.033 0.000 2.637 153 V HA 0.181 4.291 4.120 -0.016 0.000 0.296 153 V C 0.440 176.550 176.094 0.027 0.000 1.046 153 V CA 0.387 62.705 62.300 0.030 0.000 1.066 153 V CB 0.600 32.438 31.823 0.025 0.000 0.968 153 V HN 0.844 nan 8.190 nan 0.000 0.483 154 K N 3.884 124.299 120.400 0.026 0.000 2.397 154 K HA 0.500 4.811 4.320 -0.016 0.000 0.253 154 K C -1.137 175.474 176.600 0.020 0.000 0.932 154 K CA -0.956 55.354 56.287 0.038 0.000 0.795 154 K CB 2.176 34.706 32.500 0.051 0.000 1.159 154 K HN 0.417 nan 8.250 nan 0.000 0.424 155 L N 2.802 124.049 121.223 0.040 0.000 2.367 155 L HA 0.420 4.750 4.340 -0.016 0.000 0.275 155 L C -0.611 176.334 176.870 0.125 0.000 1.129 155 L CA 0.596 55.445 54.840 0.015 0.000 0.839 155 L CB 0.758 42.833 42.059 0.028 0.000 1.133 155 L HN 0.815 nan 8.230 nan 0.000 0.453 156 A N 3.362 126.196 122.820 0.023 0.000 2.479 156 A HA 0.634 4.945 4.320 -0.016 0.000 0.296 156 A C -0.558 177.033 177.584 0.012 0.000 1.121 156 A CA -0.320 51.739 52.037 0.037 0.000 0.743 156 A CB 0.877 19.843 19.000 -0.058 0.000 1.323 156 A HN 0.753 nan 8.150 nan 0.000 0.415 157 D N -1.100 119.298 120.400 -0.003 0.000 3.830 157 D HA -0.144 4.486 4.640 -0.016 0.000 0.247 157 D C -0.880 175.307 176.300 -0.188 0.000 1.073 157 D CA 0.630 54.596 54.000 -0.056 0.000 1.116 157 D CB -1.218 39.534 40.800 -0.080 0.000 0.909 157 D HN 0.416 nan 8.370 nan 0.000 0.418 158 F N 0.451 120.308 119.950 -0.156 0.000 2.713 158 F HA 0.357 4.874 4.527 -0.016 0.000 0.294 158 F C 2.240 177.927 175.800 -0.188 0.000 1.152 158 F CA 0.230 58.085 58.000 -0.243 0.000 1.385 158 F CB 0.442 39.380 39.000 -0.104 0.000 0.981 158 F HN 0.357 nan 8.300 nan 0.000 0.514 159 G N -0.177 108.586 108.800 -0.061 0.000 2.470 159 G HA2 -0.159 3.791 3.960 -0.016 0.000 0.220 159 G HA3 -0.159 3.791 3.960 -0.016 0.000 0.220 159 G C 1.425 176.270 174.900 -0.092 0.000 1.121 159 G CA 0.580 45.650 45.100 -0.050 0.000 0.766 159 G HN 0.437 nan 8.290 nan 0.000 0.553 160 L N 0.273 121.391 121.223 -0.175 0.000 2.766 160 L HA 0.414 4.744 4.340 -0.016 0.000 0.242 160 L C 1.537 178.301 176.870 -0.176 0.000 1.136 160 L CA -0.509 54.233 54.840 -0.164 0.000 0.933 160 L CB 0.340 42.296 42.059 -0.171 0.000 1.241 160 L HN 0.183 nan 8.230 nan 0.000 0.522 161 A N 1.425 124.134 122.820 -0.186 0.000 2.483 161 A HA 0.426 4.736 4.320 -0.016 0.000 0.238 161 A C -0.066 177.465 177.584 -0.089 0.000 1.070 161 A CA 0.026 51.993 52.037 -0.118 0.000 0.770 161 A CB -0.061 18.975 19.000 0.059 0.000 1.008 161 A HN 0.330 nan 8.150 nan 0.000 0.497 162 I N -1.657 118.836 120.570 -0.129 0.000 2.740 162 I HA 0.654 4.815 4.170 -0.016 0.000 0.303 162 I C -0.449 175.551 176.117 -0.194 0.000 1.044 162 I CA -0.803 60.368 61.300 -0.215 0.000 1.064 162 I CB 2.134 39.858 38.000 -0.460 0.000 1.249 162 I HN 0.600 nan 8.210 nan 0.000 0.433 163 E N 3.597 123.695 120.200 -0.171 0.000 2.174 163 E HA 0.495 4.835 4.350 -0.016 0.000 0.282 163 E C -0.593 175.907 176.600 -0.167 0.000 0.992 163 E CA -0.847 55.483 56.400 -0.116 0.000 0.803 163 E CB 2.122 31.797 29.700 -0.042 0.000 1.090 163 E HN 0.586 nan 8.360 nan 0.000 0.396 164 V N 0.420 120.249 119.914 -0.142 0.000 2.975 164 V HA 0.363 4.473 4.120 -0.016 0.000 0.318 164 V C -0.321 175.779 176.094 0.011 0.000 1.077 164 V CA -1.101 61.153 62.300 -0.077 0.000 1.000 164 V CB 1.821 33.573 31.823 -0.118 0.000 1.066 164 V HN 0.501 nan 8.190 nan 0.000 0.452 165 Q N 2.184 122.021 119.800 0.061 0.000 2.503 165 Q HA 0.396 4.726 4.340 -0.016 0.000 0.227 165 Q C 1.015 177.031 176.000 0.027 0.000 1.109 165 Q CA 0.649 56.477 55.803 0.042 0.000 0.922 165 Q CB 0.465 29.233 28.738 0.051 0.000 1.249 165 Q HN 1.421 nan 8.270 nan 0.000 0.530 166 G N 3.714 112.520 108.800 0.011 0.000 2.690 166 G HA2 -0.361 3.590 3.960 -0.016 0.000 0.334 166 G HA3 -0.361 3.590 3.960 -0.016 0.000 0.334 166 G C 0.456 175.358 174.900 0.004 0.000 1.250 166 G CA 0.527 45.629 45.100 0.003 0.000 0.994 166 G HN 0.587 nan 8.290 nan 0.000 0.549 167 E N 1.763 121.970 120.200 0.010 0.000 2.501 167 E HA 0.180 4.520 4.350 -0.016 0.000 0.200 167 E C 0.931 177.547 176.600 0.027 0.000 1.016 167 E CA 0.076 56.483 56.400 0.012 0.000 0.921 167 E CB 0.325 30.032 29.700 0.012 0.000 1.034 167 E HN 0.715 nan 8.360 nan 0.000 0.468 168 Q N 1.420 121.242 119.800 0.037 0.000 2.332 168 Q HA 0.119 4.450 4.340 -0.016 0.000 0.263 168 Q C 0.104 176.151 176.000 0.078 0.000 0.979 168 Q CA 0.179 56.010 55.803 0.046 0.000 0.885 168 Q CB 0.778 29.541 28.738 0.042 0.000 1.218 168 Q HN -0.013 nan 8.270 nan 0.000 0.405 169 Q N 0.712 120.546 119.800 0.057 0.000 2.235 169 Q HA 0.745 5.076 4.340 -0.016 0.000 0.256 169 Q C -0.957 175.014 176.000 -0.049 0.000 0.951 169 Q CA -0.461 55.383 55.803 0.069 0.000 0.890 169 Q CB 2.044 30.826 28.738 0.073 0.000 1.279 169 Q HN 0.698 nan 8.270 nan 0.000 0.444 170 A N 1.339 124.018 122.820 -0.235 0.000 2.593 170 A HA 0.492 4.803 4.320 -0.016 0.000 0.290 170 A C -1.870 175.318 177.584 -0.660 0.000 1.126 170 A CA -0.803 50.897 52.037 -0.561 0.000 0.695 170 A CB 1.214 19.652 19.000 -0.937 0.000 1.290 170 A HN 0.772 nan 8.150 nan 0.000 0.414 171 W N 2.454 123.399 121.300 -0.592 0.000 2.481 171 W HA 0.406 5.057 4.660 -0.016 0.000 0.320 171 W C -1.416 174.809 176.519 -0.490 0.000 1.209 171 W CA -0.194 56.930 57.345 -0.368 0.000 1.400 171 W CB 0.324 29.705 29.460 -0.133 0.000 1.361 171 W HN 0.584 nan 8.180 nan 0.000 0.456 172 F N 4.000 123.443 119.950 -0.845 0.000 2.727 172 F HA 0.292 4.810 4.527 -0.016 0.000 0.302 172 F C 1.397 176.797 175.800 -0.667 0.000 1.097 172 F CA 0.921 58.536 58.000 -0.641 0.000 1.330 172 F CB -0.103 38.554 39.000 -0.571 0.000 1.084 172 F HN 0.503 nan 8.300 nan 0.000 0.578 173 G N 0.406 108.446 108.800 -1.266 0.000 2.555 173 G HA2 -0.175 3.776 3.960 -0.016 0.000 0.686 173 G HA3 -0.175 3.776 3.960 -0.016 0.000 0.686 173 G C -1.310 173.268 174.900 -0.538 0.000 1.275 173 G CA -1.233 43.367 45.100 -0.833 0.000 0.871 173 G HN -0.042 nan 8.290 nan 0.000 0.603 174 F N 2.028 121.887 119.950 -0.152 0.000 2.377 174 F HA 0.687 5.205 4.527 -0.016 0.000 0.360 174 F C 0.629 176.410 175.800 -0.031 0.000 1.147 174 F CA 0.318 58.318 58.000 0.000 0.000 1.170 174 F CB 0.086 39.204 39.000 0.197 0.000 1.339 174 F HN 1.083 nan 8.300 nan 0.000 0.552 175 A N 3.384 125.955 122.820 -0.414 0.000 2.485 175 A HA 0.984 5.294 4.320 -0.016 0.000 0.292 175 A C 0.029 177.358 177.584 -0.424 0.000 1.147 175 A CA -0.172 51.657 52.037 -0.347 0.000 0.750 175 A CB 1.161 20.058 19.000 -0.172 0.000 1.331 175 A HN 1.529 nan 8.150 nan 0.000 0.419 176 G N -1.059 107.577 108.800 -0.273 0.000 2.331 176 G HA2 0.424 4.374 3.960 -0.016 0.000 0.479 176 G HA3 0.424 4.374 3.960 -0.016 0.000 0.479 176 G C -0.637 174.202 174.900 -0.101 0.000 1.262 176 G CA -0.147 44.844 45.100 -0.180 0.000 1.029 176 G HN 1.350 nan 8.290 nan 0.000 0.487 177 T N 2.555 117.123 114.554 0.024 0.000 2.812 177 T HA 0.607 4.947 4.350 -0.016 0.000 0.282 177 T C -1.352 173.500 174.700 0.253 0.000 0.990 177 T CA -0.602 61.591 62.100 0.155 0.000 0.960 177 T CB 2.304 71.306 68.868 0.225 0.000 0.948 177 T HN 0.313 nan 8.240 nan 0.000 0.438 178 P HA -0.225 nan 4.420 nan 0.000 0.219 178 P C 1.713 179.212 177.300 0.331 0.000 1.159 178 P CA 1.543 64.864 63.100 0.368 0.000 0.944 178 P CB -0.070 31.819 31.700 0.316 0.000 0.792 179 G N -2.860 106.112 108.800 0.286 0.000 2.509 179 G HA2 -0.210 3.740 3.960 -0.016 0.000 0.218 179 G HA3 -0.210 3.740 3.960 -0.016 0.000 0.218 179 G C 0.678 175.492 174.900 -0.143 0.000 1.124 179 G CA 0.510 45.667 45.100 0.095 0.000 0.776 179 G HN 0.326 nan 8.290 nan 0.000 0.547 180 Y N -0.324 120.149 120.300 0.288 0.000 2.467 180 Y HA 0.440 4.980 4.550 -0.016 0.000 0.250 180 Y C 1.136 177.184 175.900 0.248 0.000 1.155 180 Y CA -0.818 57.452 58.100 0.283 0.000 1.249 180 Y CB 0.268 38.837 38.460 0.182 0.000 1.146 180 Y HN -0.071 nan 8.280 nan 0.000 0.524 181 L N 1.457 122.803 121.223 0.206 0.000 2.456 181 L HA 0.106 4.437 4.340 -0.016 0.000 0.272 181 L C 0.792 177.509 176.870 -0.255 0.000 1.189 181 L CA -0.292 54.524 54.840 -0.040 0.000 0.846 181 L CB 0.643 42.605 42.059 -0.163 0.000 1.111 181 L HN 0.181 nan 8.230 nan 0.000 0.475 182 S N 2.247 117.687 115.700 -0.435 0.000 2.601 182 S HA 0.311 4.771 4.470 -0.016 0.000 0.271 182 S C -1.942 172.202 174.600 -0.759 0.000 1.305 182 S CA -1.296 56.377 58.200 -0.878 0.000 1.022 182 S CB 1.382 64.280 63.200 -0.504 0.000 0.940 182 S HN 0.385 nan 8.310 nan 0.000 0.525 183 P HA -0.202 nan 4.420 nan 0.000 0.216 183 P C 1.717 178.821 177.300 -0.328 0.000 1.153 183 P CA 1.496 64.250 63.100 -0.576 0.000 0.858 183 P CB -0.055 31.305 31.700 -0.567 0.000 0.789 184 E N -0.135 119.906 120.200 -0.266 0.000 2.110 184 E HA -0.113 4.227 4.350 -0.016 0.000 0.193 184 E C 1.920 178.515 176.600 -0.008 0.000 0.988 184 E CA 1.349 57.695 56.400 -0.090 0.000 0.804 184 E CB -1.491 28.212 29.700 0.005 0.000 0.745 184 E HN 0.092 nan 8.360 nan 0.000 0.458 185 V N 1.808 121.650 119.914 -0.120 0.000 2.427 185 V HA -0.210 3.901 4.120 -0.016 0.000 0.248 185 V C 2.654 178.847 176.094 0.164 0.000 1.051 185 V CA 1.396 63.698 62.300 0.003 0.000 1.048 185 V CB -0.505 31.109 31.823 -0.348 0.000 0.666 185 V HN 0.198 nan 8.190 nan 0.000 0.456 186 L N -0.722 120.469 121.223 -0.055 0.000 2.156 186 L HA -0.089 4.241 4.340 -0.016 0.000 0.208 186 L C 2.656 179.448 176.870 -0.130 0.000 1.095 186 L CA 1.312 56.081 54.840 -0.119 0.000 0.770 186 L CB -0.518 41.367 42.059 -0.291 0.000 0.914 186 L HN 0.201 nan 8.230 nan 0.000 0.439 187 R N 0.537 120.964 120.500 -0.122 0.000 2.235 187 R HA -0.058 4.273 4.340 -0.016 0.000 0.213 187 R C 0.249 176.438 176.300 -0.185 0.000 1.059 187 R CA 0.266 56.286 56.100 -0.132 0.000 0.997 187 R CB 0.080 30.314 30.300 -0.109 0.000 0.884 187 R HN 0.230 nan 8.270 nan 0.000 0.462 188 K N 0.924 121.207 120.400 -0.195 0.000 3.192 188 K HA -0.139 4.171 4.320 -0.016 0.000 0.278 188 K C -1.006 175.286 176.600 -0.513 0.000 1.164 188 K CA 0.805 56.712 56.287 -0.633 0.000 0.816 188 K CB -1.307 30.732 32.500 -0.768 0.000 1.256 188 K HN 0.215 nan 8.250 nan 0.000 0.497 189 D N 0.643 121.000 120.400 -0.073 0.000 2.340 189 D HA 0.324 4.954 4.640 -0.016 0.000 0.251 189 D C -2.247 174.241 176.300 0.313 0.000 1.080 189 D CA -1.937 52.086 54.000 0.038 0.000 0.971 189 D CB 0.729 41.554 40.800 0.042 0.000 1.137 189 D HN -0.136 nan 8.370 nan 0.000 0.475 190 P HA 0.094 nan 4.420 nan 0.000 0.268 190 P C -0.929 176.578 177.300 0.344 0.000 1.208 190 P CA 0.387 63.635 63.100 0.246 0.000 0.777 190 P CB 0.164 31.913 31.700 0.081 0.000 0.875 191 Y N -0.745 119.687 120.300 0.220 0.000 2.744 191 Y HA 0.847 5.387 4.550 -0.016 0.000 0.330 191 Y C 0.064 176.116 175.900 0.253 0.000 1.263 191 Y CA -0.749 57.470 58.100 0.199 0.000 1.065 191 Y CB 0.558 39.126 38.460 0.180 0.000 1.306 191 Y HN 0.639 nan 8.280 nan 0.000 0.459 192 G N 0.486 109.492 108.800 0.344 0.000 2.704 192 G HA2 0.150 4.100 3.960 -0.016 0.000 0.118 192 G HA3 0.150 4.100 3.960 -0.016 0.000 0.118 192 G C -0.387 174.566 174.900 0.088 0.000 1.197 192 G CA -0.501 44.688 45.100 0.149 0.000 1.152 192 G HN 0.551 nan 8.290 nan 0.000 0.571 193 K N 0.897 121.242 120.400 -0.091 0.000 2.074 193 K HA -0.061 4.249 4.320 -0.016 0.000 0.209 193 K C -0.714 175.815 176.600 -0.118 0.000 1.048 193 K CA 2.111 58.185 56.287 -0.354 0.000 0.926 193 K CB -0.604 31.488 32.500 -0.679 0.000 0.713 193 K HN 0.139 nan 8.250 nan 0.000 0.444 194 P HA -0.196 nan 4.420 nan 0.000 0.218 194 P C 1.425 178.833 177.300 0.179 0.000 1.146 194 P CA 1.165 64.338 63.100 0.122 0.000 0.813 194 P CB -0.169 31.604 31.700 0.122 0.000 0.778 195 V N -2.398 117.609 119.914 0.155 0.000 2.490 195 V HA -0.221 3.889 4.120 -0.016 0.000 0.250 195 V C 1.661 177.874 176.094 0.198 0.000 1.061 195 V CA 2.226 64.605 62.300 0.133 0.000 1.064 195 V CB -1.377 30.461 31.823 0.025 0.000 0.670 195 V HN -0.011 nan 8.190 nan 0.000 0.461 196 D N 0.461 120.993 120.400 0.219 0.000 2.224 196 D HA -0.010 4.621 4.640 -0.016 0.000 0.205 196 D C 2.110 178.527 176.300 0.196 0.000 0.965 196 D CA 1.245 55.370 54.000 0.208 0.000 0.852 196 D CB -0.012 40.956 40.800 0.280 0.000 0.947 196 D HN 0.459 nan 8.370 nan 0.000 0.494 197 I N -0.048 120.666 120.570 0.240 0.000 2.406 197 I HA -0.156 4.004 4.170 -0.016 0.000 0.249 197 I C 2.371 178.606 176.117 0.198 0.000 1.122 197 I CA 0.435 61.851 61.300 0.194 0.000 1.431 197 I CB -1.056 37.063 38.000 0.198 0.000 1.087 197 I HN 0.240 nan 8.210 nan 0.000 0.424 198 W N 2.712 124.064 121.300 0.086 0.000 2.318 198 W HA -0.305 4.345 4.660 -0.017 0.000 0.313 198 W C 2.496 179.082 176.519 0.111 0.000 1.221 198 W CA 2.660 60.054 57.345 0.083 0.000 1.266 198 W CB -0.178 29.317 29.460 0.060 0.000 1.150 198 W HN 0.159 nan 8.180 nan 0.000 0.496 199 A N -0.037 122.983 122.820 0.333 0.000 1.933 199 A HA -0.234 4.076 4.320 -0.016 0.000 0.218 199 A C 2.114 179.790 177.584 0.153 0.000 1.175 199 A CA 1.907 54.114 52.037 0.284 0.000 0.628 199 A CB -1.472 17.652 19.000 0.206 0.000 0.814 199 A HN 0.382 nan 8.150 nan 0.000 0.444 200 C N -1.009 118.341 119.300 0.085 0.000 2.422 200 C HA 0.035 4.485 4.460 -0.016 0.000 0.279 200 C C 2.932 177.937 174.990 0.025 0.000 1.305 200 C CA 0.433 59.481 59.018 0.050 0.000 1.757 200 C CB -1.584 26.178 27.740 0.038 0.000 1.962 200 C HN 0.711 nan 8.230 nan 0.000 0.499 201 G N 0.428 109.193 108.800 -0.058 0.000 2.402 201 G HA2 -0.130 3.820 3.960 -0.016 0.000 0.216 201 G HA3 -0.130 3.820 3.960 -0.016 0.000 0.216 201 G C 1.665 176.481 174.900 -0.140 0.000 1.162 201 G CA 1.221 46.229 45.100 -0.154 0.000 0.777 201 G HN 0.390 nan 8.290 nan 0.000 0.539 202 V N 1.123 120.948 119.914 -0.147 0.000 2.343 202 V HA -0.164 3.946 4.120 -0.016 0.000 0.247 202 V C 2.771 178.953 176.094 0.147 0.000 1.051 202 V CA 1.567 63.843 62.300 -0.039 0.000 1.036 202 V CB -0.382 31.491 31.823 0.083 0.000 0.654 202 V HN 0.384 nan 8.190 nan 0.000 0.451 203 I N -0.649 120.055 120.570 0.224 0.000 2.252 203 I HA -0.224 3.937 4.170 -0.016 0.000 0.245 203 I C 2.374 178.624 176.117 0.221 0.000 1.102 203 I CA 1.252 62.728 61.300 0.293 0.000 1.385 203 I CB -0.342 37.789 38.000 0.218 0.000 1.064 203 I HN 0.306 nan 8.210 nan 0.000 0.414 204 L N 0.180 121.487 121.223 0.140 0.000 2.046 204 L HA -0.275 4.055 4.340 -0.016 0.000 0.208 204 L C 2.430 179.348 176.870 0.081 0.000 1.077 204 L CA 1.906 56.808 54.840 0.103 0.000 0.747 204 L CB -1.031 41.062 42.059 0.056 0.000 0.896 204 L HN 0.238 nan 8.230 nan 0.000 0.432 205 Y N -0.167 120.110 120.300 -0.039 0.000 2.128 205 Y HA -0.284 4.256 4.550 -0.016 0.000 0.284 205 Y C 2.366 178.192 175.900 -0.124 0.000 1.154 205 Y CA 2.267 60.362 58.100 -0.007 0.000 1.149 205 Y CB -0.125 38.293 38.460 -0.069 0.000 0.976 205 Y HN 0.236 nan 8.280 nan 0.000 0.505 206 I N -0.342 120.280 120.570 0.086 0.000 2.315 206 I HA -0.320 3.841 4.170 -0.016 0.000 0.248 206 I C 2.148 178.065 176.117 -0.334 0.000 1.117 206 I CA 1.092 62.284 61.300 -0.181 0.000 1.404 206 I CB -0.402 37.471 38.000 -0.211 0.000 1.071 206 I HN 0.238 nan 8.210 nan 0.000 0.419 207 L N 0.077 121.174 121.223 -0.210 0.000 2.191 207 L HA -0.195 4.135 4.340 -0.016 0.000 0.212 207 L C 2.380 179.188 176.870 -0.102 0.000 1.103 207 L CA 1.177 55.907 54.840 -0.183 0.000 0.769 207 L CB -0.370 41.702 42.059 0.022 0.000 0.908 207 L HN 0.293 nan 8.230 nan 0.000 0.438 208 L N -1.088 119.999 121.223 -0.226 0.000 2.127 208 L HA -0.072 4.258 4.340 -0.016 0.000 0.203 208 L C 2.044 178.575 176.870 -0.564 0.000 1.080 208 L CA 0.869 55.476 54.840 -0.387 0.000 0.768 208 L CB -0.170 41.558 42.059 -0.552 0.000 0.924 208 L HN 0.210 nan 8.230 nan 0.000 0.444 209 V N -5.523 113.980 119.914 -0.684 0.000 3.548 209 V HA 0.544 4.655 4.120 -0.016 0.000 0.279 209 V C 1.194 176.966 176.094 -0.537 0.000 1.446 209 V CA 0.327 62.172 62.300 -0.758 0.000 1.023 209 V CB 0.320 31.434 31.823 -1.182 0.000 0.820 209 V HN 0.418 nan 8.190 nan 0.000 0.438 210 G N 0.731 109.244 108.800 -0.478 0.000 2.141 210 G HA2 -0.256 3.694 3.960 -0.016 0.000 0.242 210 G HA3 -0.256 3.694 3.960 -0.016 0.000 0.242 210 G C -0.142 174.642 174.900 -0.193 0.000 0.982 210 G CA 0.599 45.503 45.100 -0.328 0.000 0.662 210 G HN 1.633 nan 8.290 nan 0.000 0.527 211 Y N -1.955 118.267 120.300 -0.129 0.000 2.571 211 Y HA 0.800 5.340 4.550 -0.016 0.000 0.341 211 Y C -2.831 173.117 175.900 0.079 0.000 1.076 211 Y CA -2.825 55.267 58.100 -0.013 0.000 1.029 211 Y CB 1.158 39.678 38.460 0.100 0.000 1.308 211 Y HN 0.062 nan 8.280 nan 0.000 0.461 212 P HA 0.167 nan 4.420 nan 0.000 0.275 212 P C -2.268 175.030 177.300 -0.003 0.000 1.228 212 P CA -1.634 61.540 63.100 0.122 0.000 0.786 212 P CB 1.603 33.421 31.700 0.196 0.000 0.927 213 P HA -0.005 nan 4.420 nan 0.000 0.221 213 P C -0.208 176.618 177.300 -0.789 0.000 1.150 213 P CA 1.187 63.534 63.100 -1.255 0.000 0.800 213 P CB 0.122 30.550 31.700 -2.119 0.000 0.787 214 F N -0.456 119.486 119.950 -0.013 0.000 2.507 214 F HA 0.502 5.019 4.527 -0.016 0.000 0.328 214 F C 0.009 175.981 175.800 0.287 0.000 1.136 214 F CA -0.811 57.259 58.000 0.117 0.000 0.930 214 F CB 1.656 40.726 39.000 0.117 0.000 1.166 214 F HN -0.068 nan 8.300 nan 0.000 0.436 215 W N 4.904 126.320 121.300 0.193 0.000 3.573 215 W HA 0.321 4.971 4.660 -0.016 0.000 0.306 215 W C -2.386 174.190 176.519 0.094 0.000 1.227 215 W CA -0.528 56.898 57.345 0.135 0.000 1.212 215 W CB 2.215 31.748 29.460 0.122 0.000 1.331 215 W HN 0.498 nan 8.180 nan 0.000 0.524 216 D N 2.807 122.721 120.400 -0.809 0.000 2.756 216 D HA 0.111 4.742 4.640 -0.016 0.000 0.226 216 D C 0.707 176.412 176.300 -0.992 0.000 1.186 216 D CA -0.201 53.422 54.000 -0.629 0.000 0.845 216 D CB 2.267 42.873 40.800 -0.323 0.000 1.610 216 D HN 0.365 nan 8.370 nan 0.000 0.465 217 E N 0.520 120.473 120.200 -0.412 0.000 2.150 217 E HA -0.116 4.224 4.350 -0.016 0.000 0.193 217 E C 0.179 176.638 176.600 -0.234 0.000 0.985 217 E CA 0.863 57.147 56.400 -0.193 0.000 0.814 217 E CB 0.116 29.837 29.700 0.037 0.000 0.752 217 E HN 0.382 nan 8.360 nan 0.000 0.466 218 D N 0.962 121.226 120.400 -0.226 0.000 2.336 218 D HA -0.022 4.608 4.640 -0.016 0.000 0.249 218 D C 0.915 177.037 176.300 -0.297 0.000 1.213 218 D CA 0.071 53.959 54.000 -0.187 0.000 0.870 218 D CB 1.074 41.813 40.800 -0.101 0.000 1.076 218 D HN -0.062 nan 8.370 nan 0.000 0.483 219 Q N 3.190 122.794 119.800 -0.326 0.000 2.224 219 Q HA -0.250 4.081 4.340 -0.016 0.000 0.203 219 Q C 1.289 176.934 176.000 -0.592 0.000 0.970 219 Q CA 1.257 56.739 55.803 -0.535 0.000 0.865 219 Q CB -0.029 28.415 28.738 -0.491 0.000 0.922 219 Q HN 0.703 nan 8.270 nan 0.000 0.445 220 H N -0.135 118.717 119.070 -0.362 0.000 2.321 220 H HA -0.076 4.470 4.556 -0.016 0.000 0.300 220 H C 1.919 177.158 175.328 -0.148 0.000 1.087 220 H CA 2.304 58.230 56.048 -0.202 0.000 1.319 220 H CB 0.093 29.787 29.762 -0.114 0.000 1.379 220 H HN -0.024 nan 8.280 nan 0.000 0.501 221 K N 0.042 120.276 120.400 -0.277 0.000 2.097 221 K HA -0.036 4.274 4.320 -0.016 0.000 0.205 221 K C 2.337 178.803 176.600 -0.224 0.000 1.050 221 K CA 0.844 56.972 56.287 -0.265 0.000 0.938 221 K CB -0.935 31.471 32.500 -0.157 0.000 0.718 221 K HN 0.363 nan 8.250 nan 0.000 0.442 222 L N 0.085 121.137 121.223 -0.285 0.000 1.989 222 L HA -0.141 4.189 4.340 -0.016 0.000 0.211 222 L C 2.139 178.981 176.870 -0.048 0.000 1.071 222 L CA 2.007 56.712 54.840 -0.226 0.000 0.749 222 L CB -0.798 41.012 42.059 -0.414 0.000 0.890 222 L HN 0.264 nan 8.230 nan 0.000 0.431 223 Y N 0.275 120.474 120.300 -0.168 0.000 2.224 223 Y HA -0.196 4.344 4.550 -0.016 0.000 0.289 223 Y C 3.003 178.784 175.900 -0.198 0.000 1.146 223 Y CA 1.550 59.554 58.100 -0.159 0.000 1.182 223 Y CB -1.609 36.791 38.460 -0.101 0.000 0.983 223 Y HN 0.490 nan 8.280 nan 0.000 0.524 224 Q N 0.641 120.390 119.800 -0.085 0.000 2.084 224 Q HA -0.241 4.090 4.340 -0.016 0.000 0.202 224 Q C 2.067 178.018 176.000 -0.081 0.000 0.978 224 Q CA 2.063 57.787 55.803 -0.132 0.000 0.844 224 Q CB -0.975 27.629 28.738 -0.223 0.000 0.898 224 Q HN 0.678 nan 8.270 nan 0.000 0.426 225 Q N -0.443 119.328 119.800 -0.050 0.000 2.084 225 Q HA -0.034 4.296 4.340 -0.016 0.000 0.202 225 Q C 2.264 178.221 176.000 -0.072 0.000 0.978 225 Q CA 1.485 57.308 55.803 0.033 0.000 0.844 225 Q CB -0.218 28.618 28.738 0.164 0.000 0.898 225 Q HN 0.757 nan 8.270 nan 0.000 0.426 226 I N 0.637 121.036 120.570 -0.285 0.000 2.252 226 I HA -0.276 3.884 4.170 -0.016 0.000 0.245 226 I C 2.125 178.028 176.117 -0.356 0.000 1.102 226 I CA 1.189 62.122 61.300 -0.612 0.000 1.385 226 I CB -0.158 37.551 38.000 -0.484 0.000 1.064 226 I HN 0.112 nan 8.210 nan 0.000 0.414 227 K N 0.712 120.970 120.400 -0.237 0.000 2.148 227 K HA -0.070 4.240 4.320 -0.016 0.000 0.204 227 K C 1.905 178.450 176.600 -0.092 0.000 1.050 227 K CA 1.347 57.520 56.287 -0.190 0.000 0.942 227 K CB -0.117 32.296 32.500 -0.145 0.000 0.724 227 K HN 0.302 nan 8.250 nan 0.000 0.446 228 A N 0.464 123.262 122.820 -0.037 0.000 2.251 228 A HA 0.192 4.502 4.320 -0.016 0.000 0.209 228 A C 1.208 178.864 177.584 0.120 0.000 1.187 228 A CA 0.566 52.619 52.037 0.026 0.000 0.823 228 A CB -0.218 18.792 19.000 0.017 0.000 0.846 228 A HN 0.348 nan 8.150 nan 0.000 0.486 229 G N -0.658 108.277 108.800 0.224 0.000 2.356 229 G HA2 -0.026 3.924 3.960 -0.016 0.000 0.296 229 G HA3 -0.026 3.924 3.960 -0.016 0.000 0.296 229 G C 0.488 175.673 174.900 0.475 0.000 1.022 229 G CA 0.427 45.845 45.100 0.530 0.000 0.961 229 G HN 1.570 nan 8.290 nan 0.000 0.510 230 A N 0.197 123.275 122.820 0.430 0.000 3.063 230 A HA 0.605 4.916 4.320 -0.016 0.000 0.263 230 A C 0.347 178.088 177.584 0.262 0.000 1.736 230 A CA 0.193 52.370 52.037 0.234 0.000 1.408 230 A CB -0.574 18.520 19.000 0.157 0.000 1.108 230 A HN 1.533 nan 8.150 nan 0.000 0.621 231 Y N -0.404 119.891 120.300 -0.009 0.000 2.587 231 Y HA 0.820 5.360 4.550 -0.016 0.000 0.337 231 Y C -0.300 175.388 175.900 -0.353 0.000 1.065 231 Y CA -1.714 56.187 58.100 -0.333 0.000 1.126 231 Y CB 1.351 39.373 38.460 -0.730 0.000 1.279 231 Y HN 0.394 nan 8.280 nan 0.000 0.489 232 D N 0.329 120.545 120.400 -0.306 0.000 2.752 232 D HA 0.320 4.950 4.640 -0.016 0.000 0.313 232 D C -1.756 174.265 176.300 -0.466 0.000 1.225 232 D CA -0.838 52.837 54.000 -0.541 0.000 0.976 232 D CB 1.049 41.655 40.800 -0.323 0.000 1.443 232 D HN 0.616 nan 8.370 nan 0.000 0.515 233 F N 0.163 119.888 119.950 -0.376 0.000 2.449 233 F HA 0.331 4.848 4.527 -0.016 0.000 0.344 233 F C -2.144 173.551 175.800 -0.175 0.000 1.180 233 F CA -1.834 55.650 58.000 -0.860 0.000 1.209 233 F CB 1.623 40.072 39.000 -0.917 0.000 1.440 233 F HN -0.204 nan 8.300 nan 0.000 0.526 234 P HA 0.079 nan 4.420 nan 0.000 0.269 234 P C -0.237 177.292 177.300 0.381 0.000 1.209 234 P CA 0.091 63.377 63.100 0.312 0.000 0.776 234 P CB 1.010 32.889 31.700 0.297 0.000 0.876 235 S N 3.340 119.176 115.700 0.226 0.000 2.610 235 S HA 0.317 4.777 4.470 -0.016 0.000 0.273 235 S C -1.136 173.544 174.600 0.132 0.000 1.274 235 S CA -0.760 57.544 58.200 0.173 0.000 1.023 235 S CB 0.240 63.509 63.200 0.115 0.000 0.962 235 S HN 0.490 nan 8.310 nan 0.000 0.523 236 P HA 0.018 nan 4.420 nan 0.000 0.245 236 P C 1.145 178.479 177.300 0.056 0.000 1.203 236 P CA 0.328 63.471 63.100 0.072 0.000 0.792 236 P CB 0.170 31.893 31.700 0.038 0.000 0.997 237 E N -0.127 120.106 120.200 0.055 0.000 2.110 237 E HA -0.196 4.144 4.350 -0.016 0.000 0.193 237 E C 1.231 177.720 176.600 -0.186 0.000 0.988 237 E CA 1.113 57.464 56.400 -0.082 0.000 0.804 237 E CB -1.144 28.494 29.700 -0.103 0.000 0.745 237 E HN 0.345 nan 8.360 nan 0.000 0.458 238 W N 1.718 123.002 121.300 -0.028 0.000 3.047 238 W HA 0.058 4.708 4.660 -0.016 0.000 0.250 238 W C 1.358 177.822 176.519 -0.093 0.000 1.314 238 W CA 0.388 57.676 57.345 -0.095 0.000 1.540 238 W CB 0.365 29.802 29.460 -0.039 0.000 1.127 238 W HN 0.012 nan 8.180 nan 0.000 0.679 239 D N -0.809 119.667 120.400 0.127 0.000 2.219 239 D HA -0.137 4.493 4.640 -0.016 0.000 0.205 239 D C 2.100 178.411 176.300 0.018 0.000 0.970 239 D CA 1.925 55.969 54.000 0.072 0.000 0.851 239 D CB -0.719 40.114 40.800 0.055 0.000 0.943 239 D HN 0.176 nan 8.370 nan 0.000 0.488 240 T N -2.141 112.397 114.554 -0.027 0.000 3.086 240 T HA 0.182 4.522 4.350 -0.016 0.000 0.250 240 T C 0.806 175.457 174.700 -0.080 0.000 1.074 240 T CA -0.304 61.764 62.100 -0.053 0.000 0.988 240 T CB 0.057 68.880 68.868 -0.075 0.000 0.988 240 T HN -0.206 nan 8.240 nan 0.000 0.530 241 V N 4.111 123.967 119.914 -0.096 0.000 2.530 241 V HA 0.319 4.430 4.120 -0.016 0.000 0.282 241 V C 1.147 177.200 176.094 -0.069 0.000 1.048 241 V CA -0.810 61.416 62.300 -0.123 0.000 0.997 241 V CB 0.704 32.421 31.823 -0.176 0.000 0.987 241 V HN 0.671 nan 8.190 nan 0.000 0.477 242 T N 4.304 118.823 114.554 -0.057 0.000 2.932 242 T HA 0.116 4.456 4.350 -0.016 0.000 0.312 242 T C -1.279 173.371 174.700 -0.082 0.000 1.071 242 T CA -1.029 61.055 62.100 -0.027 0.000 1.128 242 T CB 0.818 69.721 68.868 0.058 0.000 0.984 242 T HN 0.582 nan 8.240 nan 0.000 0.549 243 P HA -0.043 nan 4.420 nan 0.000 0.222 243 P C 0.977 178.241 177.300 -0.060 0.000 1.147 243 P CA 0.898 63.965 63.100 -0.054 0.000 0.790 243 P CB 0.168 31.862 31.700 -0.009 0.000 0.780 244 E N 0.590 120.775 120.200 -0.024 0.000 2.072 244 E HA -0.097 4.244 4.350 -0.016 0.000 0.191 244 E C 2.320 178.778 176.600 -0.237 0.000 0.985 244 E CA 1.578 58.001 56.400 0.038 0.000 0.801 244 E CB -1.152 28.680 29.700 0.220 0.000 0.750 244 E HN 0.187 nan 8.360 nan 0.000 0.452 245 A N 1.065 123.492 122.820 -0.656 0.000 1.902 245 A HA -0.232 4.079 4.320 -0.016 0.000 0.217 245 A C 1.917 179.124 177.584 -0.628 0.000 1.181 245 A CA 1.673 53.010 52.037 -1.167 0.000 0.623 245 A CB -0.349 17.936 19.000 -1.191 0.000 0.818 245 A HN 0.088 nan 8.150 nan 0.000 0.443 246 K N -0.146 119.991 120.400 -0.439 0.000 2.032 246 K HA -0.181 4.129 4.320 -0.016 0.000 0.209 246 K C 2.151 178.661 176.600 -0.150 0.000 1.048 246 K CA 1.344 57.371 56.287 -0.432 0.000 0.927 246 K CB -0.278 31.926 32.500 -0.494 0.000 0.712 246 K HN 0.580 nan 8.250 nan 0.000 0.441 247 N N 1.456 120.103 118.700 -0.088 0.000 2.069 247 N HA -0.206 4.524 4.740 -0.016 0.000 0.191 247 N C 1.871 177.381 175.510 0.000 0.000 1.031 247 N CA 1.317 54.387 53.050 0.034 0.000 0.852 247 N CB -0.117 38.449 38.487 0.131 0.000 1.018 247 N HN 0.060 nan 8.380 nan 0.000 0.423 248 L N 1.419 122.526 121.223 -0.193 0.000 2.046 248 L HA -0.026 4.304 4.340 -0.016 0.000 0.208 248 L C 2.332 179.098 176.870 -0.173 0.000 1.077 248 L CA 1.187 55.825 54.840 -0.336 0.000 0.747 248 L CB -0.676 40.983 42.059 -0.665 0.000 0.896 248 L HN 0.211 nan 8.230 nan 0.000 0.432 249 I N -0.327 120.145 120.570 -0.164 0.000 2.179 249 I HA -0.326 3.834 4.170 -0.016 0.000 0.242 249 I C 2.130 178.231 176.117 -0.027 0.000 1.088 249 I CA 1.282 62.532 61.300 -0.084 0.000 1.357 249 I CB -0.518 37.489 38.000 0.012 0.000 1.051 249 I HN 0.356 nan 8.210 nan 0.000 0.409 250 N N 0.591 119.356 118.700 0.108 0.000 2.137 250 N HA -0.234 4.496 4.740 -0.016 0.000 0.190 250 N C 1.808 177.381 175.510 0.106 0.000 1.017 250 N CA 1.368 54.523 53.050 0.174 0.000 0.859 250 N CB -0.351 38.256 38.487 0.201 0.000 1.002 250 N HN 0.525 nan 8.380 nan 0.000 0.428 251 Q N -0.162 119.681 119.800 0.070 0.000 2.123 251 Q HA 0.068 4.398 4.340 -0.016 0.000 0.199 251 Q C 2.023 178.066 176.000 0.071 0.000 0.966 251 Q CA 0.856 56.709 55.803 0.083 0.000 0.845 251 Q CB -0.025 28.767 28.738 0.091 0.000 0.907 251 Q HN 0.447 nan 8.270 nan 0.000 0.439 252 M N 0.169 119.775 119.600 0.010 0.000 2.156 252 M HA -0.070 4.400 4.480 -0.016 0.000 0.264 252 M C 1.093 177.348 176.300 -0.075 0.000 1.067 252 M CA 1.057 56.350 55.300 -0.011 0.000 1.131 252 M CB 0.087 32.646 32.600 -0.068 0.000 1.368 252 M HN 0.094 nan 8.290 nan 0.000 0.416 253 L N 1.077 122.159 121.223 -0.235 0.000 2.955 253 L HA 0.120 4.450 4.340 -0.016 0.000 0.238 253 L C -0.250 176.686 176.870 0.110 0.000 1.359 253 L CA -0.264 54.270 54.840 -0.509 0.000 1.214 253 L CB -1.045 40.479 42.059 -0.891 0.000 1.600 253 L HN 0.065 nan 8.230 nan 0.000 0.442 254 T N 0.004 114.744 114.554 0.311 0.000 2.743 254 T HA 0.285 4.625 4.350 -0.016 0.000 0.293 254 T C 1.642 176.615 174.700 0.455 0.000 0.945 254 T CA -0.347 61.963 62.100 0.350 0.000 1.030 254 T CB 1.819 70.822 68.868 0.225 0.000 0.912 254 T HN 0.172 nan 8.240 nan 0.000 0.483 255 I N 2.242 123.025 120.570 0.356 0.000 2.163 255 I HA -0.114 4.046 4.170 -0.016 0.000 0.243 255 I C 1.512 177.671 176.117 0.071 0.000 1.085 255 I CA 0.851 62.256 61.300 0.174 0.000 1.347 255 I CB -0.004 38.059 38.000 0.106 0.000 1.044 255 I HN 0.497 nan 8.210 nan 0.000 0.408 256 N N 1.821 120.578 118.700 0.096 0.000 2.411 256 N HA 0.054 4.784 4.740 -0.016 0.000 0.259 256 N C -1.639 173.927 175.510 0.094 0.000 1.103 256 N CA -1.932 51.159 53.050 0.068 0.000 0.954 256 N CB 1.138 39.662 38.487 0.062 0.000 1.085 256 N HN -0.015 nan 8.380 nan 0.000 0.485 257 P HA -0.109 nan 4.420 nan 0.000 0.218 257 P C 0.739 178.097 177.300 0.096 0.000 1.149 257 P CA 0.875 64.036 63.100 0.103 0.000 0.817 257 P CB 0.195 31.950 31.700 0.092 0.000 0.785 258 A N 0.429 123.296 122.820 0.078 0.000 2.019 258 A HA -0.135 4.175 4.320 -0.016 0.000 0.219 258 A C 2.088 179.716 177.584 0.074 0.000 1.164 258 A CA 1.431 53.509 52.037 0.069 0.000 0.644 258 A CB -0.836 18.197 19.000 0.055 0.000 0.805 258 A HN 0.214 nan 8.150 nan 0.000 0.449 259 K N -1.067 119.383 120.400 0.084 0.000 2.367 259 K HA 0.106 4.416 4.320 -0.016 0.000 0.194 259 K C 0.939 177.603 176.600 0.107 0.000 1.027 259 K CA -0.308 56.032 56.287 0.088 0.000 1.075 259 K CB 0.313 32.864 32.500 0.085 0.000 0.845 259 K HN 0.372 nan 8.250 nan 0.000 0.529 260 R N 1.985 122.560 120.500 0.126 0.000 2.594 260 R HA 0.142 4.473 4.340 -0.016 0.000 0.272 260 R C -0.043 176.334 176.300 0.128 0.000 1.074 260 R CA -0.166 56.023 56.100 0.147 0.000 1.105 260 R CB 0.382 30.794 30.300 0.188 0.000 1.008 260 R HN 0.059 nan 8.270 nan 0.000 0.472 261 I N 3.197 123.842 120.570 0.125 0.000 2.815 261 I HA -0.093 4.067 4.170 -0.016 0.000 0.291 261 I C 0.593 176.785 176.117 0.125 0.000 1.209 261 I CA 0.597 61.968 61.300 0.119 0.000 1.431 261 I CB 0.804 38.873 38.000 0.116 0.000 1.351 261 I HN 0.824 nan 8.210 nan 0.000 0.585 262 T N 3.755 118.381 114.554 0.120 0.000 2.816 262 T HA 0.404 4.744 4.350 -0.016 0.000 0.282 262 T C 1.061 175.843 174.700 0.137 0.000 0.993 262 T CA -0.182 61.997 62.100 0.132 0.000 0.994 262 T CB 1.576 70.514 68.868 0.117 0.000 1.025 262 T HN 0.708 nan 8.240 nan 0.000 0.529 263 A N 0.513 123.430 122.820 0.161 0.000 1.902 263 A HA -0.060 4.250 4.320 -0.016 0.000 0.217 263 A C 2.021 179.661 177.584 0.094 0.000 1.181 263 A CA 2.031 54.134 52.037 0.111 0.000 0.623 263 A CB -1.300 17.744 19.000 0.073 0.000 0.818 263 A HN 1.007 nan 8.150 nan 0.000 0.443 264 D N -1.247 119.215 120.400 0.103 0.000 2.117 264 D HA -0.140 4.490 4.640 -0.016 0.000 0.198 264 D C 2.152 178.512 176.300 0.101 0.000 0.982 264 D CA 1.288 55.344 54.000 0.092 0.000 0.828 264 D CB -0.018 40.834 40.800 0.086 0.000 0.967 264 D HN 0.328 nan 8.370 nan 0.000 0.464 265 Q N -0.152 119.713 119.800 0.108 0.000 2.123 265 Q HA 0.017 4.347 4.340 -0.016 0.000 0.199 265 Q C 2.231 178.323 176.000 0.154 0.000 0.966 265 Q CA 1.139 57.013 55.803 0.119 0.000 0.845 265 Q CB -0.479 28.327 28.738 0.113 0.000 0.907 265 Q HN 0.369 nan 8.270 nan 0.000 0.439 266 A N 0.943 123.851 122.820 0.146 0.000 1.940 266 A HA -0.137 4.173 4.320 -0.016 0.000 0.219 266 A C 2.172 179.867 177.584 0.186 0.000 1.176 266 A CA 1.047 53.179 52.037 0.160 0.000 0.631 266 A CB -0.693 18.371 19.000 0.107 0.000 0.814 266 A HN 0.319 nan 8.150 nan 0.000 0.446 267 L N -1.254 120.058 121.223 0.148 0.000 2.275 267 L HA -0.096 4.235 4.340 -0.016 0.000 0.215 267 L C 1.941 178.917 176.870 0.176 0.000 1.119 267 L CA 1.131 56.066 54.840 0.158 0.000 0.790 267 L CB -0.162 41.962 42.059 0.108 0.000 0.919 267 L HN 0.330 nan 8.230 nan 0.000 0.443 268 K N -1.770 118.727 120.400 0.162 0.000 2.374 268 K HA 0.041 4.351 4.320 -0.016 0.000 0.196 268 K C 0.482 177.173 176.600 0.152 0.000 1.023 268 K CA -0.197 56.171 56.287 0.135 0.000 1.103 268 K CB 0.119 32.680 32.500 0.101 0.000 0.848 268 K HN 0.167 nan 8.250 nan 0.000 0.528 269 H N 1.686 120.826 119.070 0.115 0.000 2.764 269 H HA 0.038 4.584 4.556 -0.016 0.000 0.341 269 H C -2.031 173.380 175.328 0.139 0.000 1.072 269 H CA -1.520 54.605 56.048 0.129 0.000 1.444 269 H CB 1.535 31.392 29.762 0.158 0.000 1.458 269 H HN -0.150 nan 8.280 nan 0.000 0.572 270 P HA -0.164 nan 4.420 nan 0.000 0.216 270 P C 1.324 178.777 177.300 0.256 0.000 1.150 270 P CA 1.252 64.395 63.100 0.070 0.000 0.843 270 P CB -0.166 31.511 31.700 -0.038 0.000 0.787 271 W N -0.266 121.235 121.300 0.334 0.000 2.392 271 W HA -0.124 4.527 4.660 -0.016 0.000 0.279 271 W C 1.704 178.304 176.519 0.135 0.000 1.225 271 W CA 1.242 58.718 57.345 0.218 0.000 1.233 271 W CB -0.406 29.181 29.460 0.213 0.000 1.122 271 W HN -0.267 nan 8.180 nan 0.000 0.561 272 V N -1.385 118.686 119.914 0.261 0.000 2.436 272 V HA -0.193 3.918 4.120 -0.016 0.000 0.240 272 V C 2.095 178.207 176.094 0.030 0.000 1.040 272 V CA 1.630 63.986 62.300 0.094 0.000 1.052 272 V CB -0.710 31.261 31.823 0.247 0.000 0.707 272 V HN 0.274 nan 8.190 nan 0.000 0.469 273 C N 0.168 119.525 119.300 0.096 0.000 2.457 273 C HA -0.018 4.432 4.460 -0.016 0.000 0.278 273 C C 1.916 176.899 174.990 -0.011 0.000 1.309 273 C CA 0.890 59.937 59.018 0.049 0.000 1.735 273 C CB -0.747 27.046 27.740 0.088 0.000 1.992 273 C HN 0.635 nan 8.230 nan 0.000 0.493 274 Q N -0.385 119.411 119.800 -0.006 0.000 2.182 274 Q HA 0.164 4.494 4.340 -0.016 0.000 0.305 274 Q C 1.498 177.458 176.000 -0.067 0.000 0.880 274 Q CA -0.284 55.501 55.803 -0.030 0.000 1.131 274 Q CB 0.192 28.928 28.738 -0.003 0.000 1.237 274 Q HN 0.604 nan 8.270 nan 0.000 0.447 275 R N 1.038 121.456 120.500 -0.136 0.000 2.159 275 R HA -0.272 4.058 4.340 -0.016 0.000 0.252 275 R C 1.824 178.015 176.300 -0.182 0.000 1.144 275 R CA 2.658 58.610 56.100 -0.246 0.000 0.961 275 R CB -0.291 29.835 30.300 -0.291 0.000 0.877 275 R HN 0.361 nan 8.270 nan 0.000 0.444 276 S N -0.902 114.721 115.700 -0.128 0.000 2.399 276 S HA -0.134 4.326 4.470 -0.016 0.000 0.231 276 S C 1.867 176.424 174.600 -0.072 0.000 1.022 276 S CA 1.509 59.649 58.200 -0.100 0.000 0.983 276 S CB -0.421 62.731 63.200 -0.080 0.000 0.803 276 S HN 0.682 nan 8.310 nan 0.000 0.480 277 T N -1.658 112.863 114.554 -0.055 0.000 3.015 277 T HA 0.342 4.682 4.350 -0.016 0.000 0.250 277 T C 1.595 176.289 174.700 -0.011 0.000 1.057 277 T CA 0.391 62.474 62.100 -0.029 0.000 1.066 277 T CB -0.041 68.817 68.868 -0.018 0.000 0.959 277 T HN 0.253 nan 8.240 nan 0.000 0.488 278 V N 1.339 121.248 119.914 -0.009 0.000 2.581 278 V HA 0.468 4.578 4.120 -0.016 0.000 0.240 278 V C 1.753 177.898 176.094 0.085 0.000 1.054 278 V CA 0.388 62.722 62.300 0.057 0.000 1.076 278 V CB -0.727 31.162 31.823 0.111 0.000 0.748 278 V HN 0.655 nan 8.190 nan 0.000 0.474 279 A N 0.678 123.468 122.820 -0.049 0.000 2.477 279 A HA 0.386 4.697 4.320 -0.016 0.000 0.246 279 A C 0.619 178.195 177.584 -0.013 0.000 1.078 279 A CA 0.455 52.452 52.037 -0.067 0.000 0.770 279 A CB 0.236 18.954 19.000 -0.469 0.000 1.011 279 A HN 0.329 nan 8.150 nan 0.000 0.494 280 S N 1.575 117.309 115.700 0.057 0.000 2.579 280 S HA 0.280 4.740 4.470 -0.016 0.000 0.275 280 S C 0.981 175.548 174.600 -0.055 0.000 1.345 280 S CA -0.212 57.988 58.200 0.000 0.000 1.031 280 S CB 0.043 63.245 63.200 0.003 0.000 0.892 280 S HN 0.570 nan 8.310 nan 0.000 0.529 281 M N 3.165 122.732 119.600 -0.055 0.000 2.346 281 M HA 0.154 4.624 4.480 -0.016 0.000 0.280 281 M C 0.162 176.433 176.300 -0.048 0.000 1.075 281 M CA 0.014 55.273 55.300 -0.068 0.000 0.989 281 M CB -0.432 32.134 32.600 -0.058 0.000 1.447 281 M HN 0.758 nan 8.290 nan 0.000 0.511 282 M N 0.139 119.713 119.600 -0.042 0.000 2.219 282 M HA 0.223 4.694 4.480 -0.016 0.000 0.353 282 M C 0.071 176.365 176.300 -0.011 0.000 1.304 282 M CA 0.066 55.354 55.300 -0.020 0.000 1.115 282 M CB 0.281 32.864 32.600 -0.028 0.000 1.664 282 M HN 0.078 nan 8.290 nan 0.000 0.459 283 H N 3.535 122.564 119.070 -0.068 0.000 3.001 283 H HA 0.194 4.740 4.556 -0.016 0.000 0.334 283 H C -0.745 174.552 175.328 -0.051 0.000 1.034 283 H CA 0.863 56.880 56.048 -0.053 0.000 1.420 283 H CB 0.567 30.314 29.762 -0.026 0.000 1.405 283 H HN 0.733 nan 8.280 nan 0.000 0.593 284 R N 4.833 125.019 120.500 -0.522 0.000 2.664 284 R HA 0.019 4.350 4.340 -0.016 0.000 0.281 284 R C 0.648 176.625 176.300 -0.539 0.000 1.383 284 R CA -0.410 55.444 56.100 -0.411 0.000 1.563 284 R CB 0.687 30.836 30.300 -0.252 0.000 1.131 284 R HN 0.660 nan 8.270 nan 0.000 0.599 285 Q N 1.046 120.471 119.800 -0.625 0.000 2.170 285 Q HA -0.155 4.176 4.340 -0.016 0.000 0.203 285 Q C 1.275 177.179 176.000 -0.160 0.000 0.976 285 Q CA 2.025 57.621 55.803 -0.346 0.000 0.858 285 Q CB 0.360 29.050 28.738 -0.080 0.000 0.907 285 Q HN 0.365 nan 8.270 nan 0.000 0.433 286 E N -1.156 118.956 120.200 -0.147 0.000 2.150 286 E HA -0.123 4.217 4.350 -0.016 0.000 0.193 286 E C 2.080 178.621 176.600 -0.098 0.000 0.985 286 E CA 1.306 57.650 56.400 -0.093 0.000 0.814 286 E CB -0.928 28.722 29.700 -0.083 0.000 0.752 286 E HN 0.609 nan 8.360 nan 0.000 0.466 287 T N 0.743 115.209 114.554 -0.147 0.000 2.777 287 T HA -0.114 4.226 4.350 -0.016 0.000 0.266 287 T C 2.135 176.748 174.700 -0.144 0.000 1.040 287 T CA 1.276 63.283 62.100 -0.154 0.000 1.141 287 T CB -0.313 68.477 68.868 -0.131 0.000 0.868 287 T HN 0.190 nan 8.240 nan 0.000 0.444 288 V N 1.622 121.458 119.914 -0.130 0.000 2.343 288 V HA -0.167 3.943 4.120 -0.016 0.000 0.247 288 V C 2.463 178.513 176.094 -0.074 0.000 1.051 288 V CA 1.643 63.867 62.300 -0.127 0.000 1.036 288 V CB -0.573 31.214 31.823 -0.061 0.000 0.654 288 V HN 0.549 nan 8.190 nan 0.000 0.451 289 E N -0.806 119.367 120.200 -0.046 0.000 2.072 289 E HA -0.201 4.139 4.350 -0.016 0.000 0.191 289 E C 2.288 178.892 176.600 0.007 0.000 0.985 289 E CA 1.661 58.053 56.400 -0.013 0.000 0.801 289 E CB -0.282 29.415 29.700 -0.006 0.000 0.750 289 E HN 0.592 nan 8.360 nan 0.000 0.452 290 C N 0.893 120.199 119.300 0.009 0.000 2.429 290 C HA -0.087 4.363 4.460 -0.016 0.000 0.277 290 C C 2.630 177.665 174.990 0.075 0.000 1.262 290 C CA 0.301 59.357 59.018 0.063 0.000 1.733 290 C CB -0.853 26.948 27.740 0.102 0.000 2.010 290 C HN 0.423 nan 8.230 nan 0.000 0.483 291 L N 0.225 121.440 121.223 -0.013 0.000 2.046 291 L HA -0.174 4.156 4.340 -0.016 0.000 0.208 291 L C 2.984 179.915 176.870 0.101 0.000 1.077 291 L CA 1.484 56.323 54.840 -0.001 0.000 0.747 291 L CB -0.548 41.397 42.059 -0.190 0.000 0.896 291 L HN 0.375 nan 8.230 nan 0.000 0.432 292 R N 0.004 120.526 120.500 0.038 0.000 2.112 292 R HA -0.239 4.091 4.340 -0.016 0.000 0.242 292 R C 2.269 178.610 176.300 0.068 0.000 1.137 292 R CA 1.775 57.902 56.100 0.045 0.000 0.944 292 R CB -0.301 30.010 30.300 0.018 0.000 0.857 292 R HN 0.388 nan 8.270 nan 0.000 0.435 293 K N -0.525 119.922 120.400 0.079 0.000 2.148 293 K HA -0.148 4.162 4.320 -0.016 0.000 0.204 293 K C 1.907 178.568 176.600 0.101 0.000 1.050 293 K CA 1.184 57.515 56.287 0.074 0.000 0.942 293 K CB -0.222 32.322 32.500 0.072 0.000 0.724 293 K HN 0.093 nan 8.250 nan 0.000 0.446 294 F N 2.664 122.623 119.950 0.015 0.000 2.146 294 F HA -0.169 4.348 4.527 -0.016 0.000 0.298 294 F C 1.691 177.517 175.800 0.043 0.000 1.096 294 F CA 1.403 59.421 58.000 0.031 0.000 1.275 294 F CB -0.128 38.916 39.000 0.074 0.000 1.008 294 F HN 0.005 nan 8.300 nan 0.000 0.480 295 N N 0.819 119.584 118.700 0.107 0.000 2.188 295 N HA -0.114 4.616 4.740 -0.016 0.000 0.184 295 N C 2.007 177.479 175.510 -0.063 0.000 1.018 295 N CA 1.437 54.496 53.050 0.015 0.000 0.858 295 N CB -0.874 37.682 38.487 0.115 0.000 0.989 295 N HN 0.421 nan 8.380 nan 0.000 0.426 296 A N 1.115 123.915 122.820 -0.032 0.000 1.898 296 A HA -0.096 4.214 4.320 -0.016 0.000 0.216 296 A C 2.310 179.848 177.584 -0.076 0.000 1.181 296 A CA 1.368 53.382 52.037 -0.038 0.000 0.620 296 A CB -0.441 18.551 19.000 -0.013 0.000 0.819 296 A HN 0.144 nan 8.150 nan 0.000 0.442 297 R N -0.031 120.402 120.500 -0.112 0.000 2.094 297 R HA -0.131 4.199 4.340 -0.016 0.000 0.239 297 R C 2.322 178.513 176.300 -0.182 0.000 1.137 297 R CA 2.168 58.178 56.100 -0.150 0.000 0.943 297 R CB -0.443 29.733 30.300 -0.206 0.000 0.850 297 R HN 0.557 nan 8.270 nan 0.000 0.433 298 R N -0.196 120.140 120.500 -0.273 0.000 2.091 298 R HA -0.128 4.202 4.340 -0.016 0.000 0.238 298 R C 2.374 178.598 176.300 -0.127 0.000 1.136 298 R CA 1.913 57.870 56.100 -0.239 0.000 0.959 298 R CB -0.263 29.837 30.300 -0.334 0.000 0.856 298 R HN 0.163 nan 8.270 nan 0.000 0.437 299 K N 0.316 120.654 120.400 -0.102 0.000 2.057 299 K HA -0.087 4.223 4.320 -0.016 0.000 0.206 299 K C 2.060 178.635 176.600 -0.042 0.000 1.050 299 K CA 0.865 57.118 56.287 -0.056 0.000 0.935 299 K CB -0.176 32.300 32.500 -0.040 0.000 0.715 299 K HN 0.045 nan 8.250 nan 0.000 0.439 300 L N 1.042 122.237 121.223 -0.046 0.000 2.141 300 L HA -0.074 4.256 4.340 -0.016 0.000 0.209 300 L C 1.885 178.742 176.870 -0.022 0.000 1.094 300 L CA 1.709 56.531 54.840 -0.030 0.000 0.763 300 L CB -0.555 41.487 42.059 -0.030 0.000 0.908 300 L HN 0.294 nan 8.230 nan 0.000 0.437 301 K N -0.520 119.861 120.400 -0.032 0.000 2.116 301 K HA 0.139 4.449 4.320 -0.016 0.000 0.203 301 K C 1.338 177.936 176.600 -0.004 0.000 1.052 301 K CA 0.704 56.984 56.287 -0.012 0.000 0.952 301 K CB -0.369 32.122 32.500 -0.015 0.000 0.729 301 K HN 0.595 nan 8.250 nan 0.000 0.446 302 G N 0.000 108.791 108.800 -0.016 0.000 5.446 302 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 302 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 302 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925