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 2z6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTRITELLK IDYPIFQGGM AWVADGDLAG AVSKAGGLGI IGGGNAPKEV DATA SEQUENCE VKANIDKIKS LTDKPFGVNI MLLSPFVEDI VDLVIEEGVK VVTTGAGNPS DATA SEQUENCE KYMERFHEAG IIVIPVVPSV ALAKRMEKIG ADAVIAEGME AGGHIGKLTT DATA SEQUENCE MTLVRQVATA ISIPVIAAGG IADGEGAAAG FMLGAEAVQV GTRFVVAKES DATA SEQUENCE NAHPNYKEKI LKARDIDTTI SAQXXXHAVR AIKNQLTRDF ELAEKDAXXX DATA SEQUENCE XXXXXXXFEQ MGAGALAKAV VHGDVDGGSV MAGQIAGLVS KEETAEEILK DATA SEQUENCE DLYYGAAKKI QEEASRWTGV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.101 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 K N 1.190 121.644 120.400 0.090 0.000 2.468 2 K HA 0.840 5.182 4.320 0.036 0.000 0.252 2 K C -1.102 175.564 176.600 0.109 0.000 0.932 2 K CA -0.717 55.625 56.287 0.090 0.000 0.794 2 K CB 2.686 35.222 32.500 0.060 0.000 1.241 2 K HN 0.942 nan 8.250 nan 0.000 0.428 3 T N -1.792 112.836 114.554 0.123 0.000 2.940 3 T HA 0.346 4.718 4.350 0.036 0.000 0.288 3 T C 0.879 175.619 174.700 0.068 0.000 1.045 3 T CA -0.941 61.227 62.100 0.114 0.000 1.018 3 T CB 1.589 70.553 68.868 0.160 0.000 1.151 3 T HN 0.547 nan 8.240 nan 0.000 0.529 4 R N -0.046 120.478 120.500 0.040 0.000 2.193 4 R HA -0.005 4.356 4.340 0.036 0.000 0.229 4 R C 1.893 178.216 176.300 0.038 0.000 1.110 4 R CA 0.961 57.077 56.100 0.027 0.000 0.988 4 R CB -0.388 29.918 30.300 0.010 0.000 0.871 4 R HN 0.600 nan 8.270 nan 0.000 0.458 5 I N 0.484 121.083 120.570 0.048 0.000 2.333 5 I HA -0.169 4.023 4.170 0.036 0.000 0.246 5 I C 2.527 178.707 176.117 0.105 0.000 1.106 5 I CA 1.571 62.923 61.300 0.086 0.000 1.411 5 I CB -1.539 36.512 38.000 0.084 0.000 1.082 5 I HN 0.240 nan 8.210 nan 0.000 0.420 6 T N -0.825 113.789 114.554 0.100 0.000 2.803 6 T HA -0.146 4.225 4.350 0.036 0.000 0.269 6 T C 1.579 176.307 174.700 0.046 0.000 1.052 6 T CA 1.143 63.292 62.100 0.081 0.000 1.136 6 T CB -0.191 68.725 68.868 0.080 0.000 0.864 6 T HN 0.227 nan 8.240 nan 0.000 0.467 7 E N 0.798 121.023 120.200 0.042 0.000 2.140 7 E HA 0.185 4.557 4.350 0.036 0.000 0.191 7 E C 2.134 178.744 176.600 0.016 0.000 0.973 7 E CA 0.295 56.709 56.400 0.024 0.000 0.829 7 E CB -0.549 29.165 29.700 0.022 0.000 0.781 7 E HN 0.446 nan 8.360 nan 0.000 0.466 8 L N 0.270 121.508 121.223 0.024 0.000 2.083 8 L HA -0.117 4.245 4.340 0.036 0.000 0.209 8 L C 1.780 178.652 176.870 0.003 0.000 1.083 8 L CA 1.349 56.197 54.840 0.015 0.000 0.752 8 L CB -0.078 41.997 42.059 0.026 0.000 0.899 8 L HN 0.036 nan 8.230 nan 0.000 0.433 9 L N -0.841 120.391 121.223 0.015 0.000 2.590 9 L HA 0.162 4.524 4.340 0.036 0.000 0.227 9 L C 0.711 177.569 176.870 -0.020 0.000 1.099 9 L CA 0.261 55.095 54.840 -0.009 0.000 0.872 9 L CB -0.323 41.746 42.059 0.018 0.000 1.088 9 L HN 0.171 nan 8.230 nan 0.000 0.479 10 K N 0.589 120.985 120.400 -0.008 0.000 3.244 10 K HA -0.174 4.168 4.320 0.036 0.000 0.270 10 K C -0.378 176.204 176.600 -0.030 0.000 1.016 10 K CA 0.940 57.216 56.287 -0.019 0.000 0.754 10 K CB -1.838 30.646 32.500 -0.027 0.000 1.326 10 K HN 0.528 nan 8.250 nan 0.000 0.465 11 I N -4.005 116.554 120.570 -0.019 0.000 2.603 11 I HA 0.445 4.637 4.170 0.036 0.000 0.300 11 I C 0.697 176.756 176.117 -0.097 0.000 1.017 11 I CA -0.979 60.295 61.300 -0.042 0.000 1.098 11 I CB 2.084 40.092 38.000 0.014 0.000 1.279 11 I HN -0.193 nan 8.210 nan 0.000 0.437 12 D N 2.476 122.737 120.400 -0.232 0.000 2.183 12 D HA -0.023 4.638 4.640 0.036 0.000 0.203 12 D C -0.332 175.659 176.300 -0.515 0.000 0.969 12 D CA 1.944 55.677 54.000 -0.446 0.000 0.842 12 D CB -0.011 40.359 40.800 -0.716 0.000 0.957 12 D HN 0.551 nan 8.370 nan 0.000 0.484 13 Y N -0.611 119.593 120.300 -0.160 0.000 2.409 13 Y HA 0.312 4.883 4.550 0.035 0.000 0.343 13 Y C -1.894 174.017 175.900 0.019 0.000 0.973 13 Y CA -2.568 55.403 58.100 -0.216 0.000 1.064 13 Y CB 2.199 40.492 38.460 -0.279 0.000 1.207 13 Y HN -0.225 nan 8.280 nan 0.000 0.452 14 P HA 0.189 nan 4.420 nan 0.000 0.228 14 P C -0.672 176.751 177.300 0.205 0.000 1.748 14 P CA 0.619 63.874 63.100 0.258 0.000 0.909 14 P CB -0.347 31.570 31.700 0.362 0.000 1.882 15 I N 0.932 121.653 120.570 0.252 0.000 2.466 15 I HA 0.363 4.555 4.170 0.036 0.000 0.289 15 I C -0.346 176.022 176.117 0.418 0.000 1.026 15 I CA -1.023 60.423 61.300 0.244 0.000 1.078 15 I CB 1.752 39.915 38.000 0.272 0.000 1.249 15 I HN -0.188 nan 8.210 nan 0.000 0.429 16 F N 4.256 124.280 119.950 0.125 0.000 2.427 16 F HA 0.317 4.861 4.527 0.028 0.000 0.346 16 F C 0.524 176.364 175.800 0.067 0.000 1.120 16 F CA -1.200 56.836 58.000 0.060 0.000 1.033 16 F CB 1.266 40.289 39.000 0.039 0.000 1.126 16 F HN 0.434 nan 8.300 nan 0.000 0.462 17 Q N 3.089 122.924 119.800 0.058 0.000 2.307 17 Q HA 0.250 4.612 4.340 0.036 0.000 0.261 17 Q C 0.101 176.121 176.000 0.032 0.000 1.051 17 Q CA -0.200 55.504 55.803 -0.165 0.000 0.911 17 Q CB 1.050 29.317 28.738 -0.784 0.000 1.227 17 Q HN 0.871 nan 8.270 nan 0.000 0.418 18 G N 2.981 111.873 108.800 0.153 0.000 2.380 18 G HA2 0.249 4.230 3.960 0.036 0.000 0.242 18 G HA3 0.249 4.230 3.960 0.036 0.000 0.242 18 G C 0.345 175.287 174.900 0.070 0.000 1.298 18 G CA 0.034 45.215 45.100 0.136 0.000 0.878 18 G HN 0.750 nan 8.290 nan 0.000 0.542 19 G N 1.242 110.068 108.800 0.043 0.000 2.202 19 G HA2 0.352 4.334 3.960 0.036 0.000 0.251 19 G HA3 0.352 4.334 3.960 0.036 0.000 0.251 19 G C 0.046 174.968 174.900 0.036 0.000 1.219 19 G CA -0.147 44.962 45.100 0.015 0.000 0.943 19 G HN 0.549 nan 8.290 nan 0.000 0.465 20 M N 2.381 121.998 119.600 0.029 0.000 2.204 20 M HA 0.401 4.902 4.480 0.036 0.000 0.293 20 M C 0.291 176.612 176.300 0.036 0.000 0.994 20 M CA -0.679 54.653 55.300 0.054 0.000 0.925 20 M CB 2.406 35.052 32.600 0.078 0.000 1.577 20 M HN 0.615 nan 8.290 nan 0.000 0.439 21 A N 2.667 125.514 122.820 0.045 0.000 2.561 21 A HA 0.114 4.456 4.320 0.036 0.000 0.251 21 A C -0.004 177.666 177.584 0.144 0.000 1.062 21 A CA 0.857 52.902 52.037 0.014 0.000 0.761 21 A CB -0.630 18.413 19.000 0.072 0.000 0.986 21 A HN 1.145 nan 8.150 nan 0.000 0.510 22 W N -0.219 121.063 121.300 -0.030 0.000 0.476 22 W HA -0.378 4.304 4.660 0.038 0.000 0.215 22 W C 1.528 177.997 176.519 -0.082 0.000 0.916 22 W CA 1.466 58.777 57.345 -0.057 0.000 0.331 22 W CB -1.608 27.816 29.460 -0.061 0.000 1.909 22 W HN 0.482 nan 8.180 nan 0.000 1.248 23 V N 0.350 120.347 119.914 0.138 0.000 2.295 23 V HA -0.120 4.022 4.120 0.036 0.000 0.246 23 V C 1.799 177.906 176.094 0.021 0.000 1.049 23 V CA 2.108 64.429 62.300 0.035 0.000 1.024 23 V CB -1.271 30.559 31.823 0.011 0.000 0.648 23 V HN 0.390 nan 8.190 nan 0.000 0.447 24 A N 1.841 124.668 122.820 0.011 0.000 3.063 24 A HA 0.272 4.614 4.320 0.036 0.000 0.263 24 A C 0.386 177.942 177.584 -0.048 0.000 1.736 24 A CA -0.268 51.756 52.037 -0.022 0.000 1.408 24 A CB -1.088 17.898 19.000 -0.023 0.000 1.108 24 A HN 0.675 nan 8.150 nan 0.000 0.621 25 D N 0.102 120.475 120.400 -0.045 0.000 2.453 25 D HA 0.343 5.005 4.640 0.036 0.000 0.282 25 D C 1.433 177.681 176.300 -0.087 0.000 1.222 25 D CA 0.167 54.128 54.000 -0.065 0.000 1.079 25 D CB -0.284 40.489 40.800 -0.045 0.000 1.128 25 D HN 0.047 nan 8.370 nan 0.000 0.568 26 G N -0.965 107.774 108.800 -0.101 0.000 2.402 26 G HA2 -0.213 3.769 3.960 0.036 0.000 0.216 26 G HA3 -0.213 3.769 3.960 0.036 0.000 0.216 26 G C 1.007 175.835 174.900 -0.119 0.000 1.162 26 G CA 0.690 45.709 45.100 -0.135 0.000 0.777 26 G HN 0.499 nan 8.290 nan 0.000 0.539 27 D N 0.268 120.618 120.400 -0.084 0.000 2.144 27 D HA -0.079 4.583 4.640 0.036 0.000 0.200 27 D C 2.349 178.614 176.300 -0.058 0.000 0.978 27 D CA 0.529 54.490 54.000 -0.065 0.000 0.833 27 D CB -0.139 40.634 40.800 -0.044 0.000 0.961 27 D HN 0.275 nan 8.370 nan 0.000 0.470 28 L N 1.128 122.316 121.223 -0.058 0.000 2.068 28 L HA 0.090 4.452 4.340 0.036 0.000 0.204 28 L C 2.179 178.986 176.870 -0.106 0.000 1.076 28 L CA 1.465 56.270 54.840 -0.058 0.000 0.753 28 L CB -0.844 41.191 42.059 -0.040 0.000 0.910 28 L HN -0.052 nan 8.230 nan 0.000 0.439 29 A N -0.591 122.159 122.820 -0.116 0.000 2.019 29 A HA -0.005 4.336 4.320 0.036 0.000 0.219 29 A C 2.258 179.766 177.584 -0.126 0.000 1.164 29 A CA 1.367 53.326 52.037 -0.131 0.000 0.644 29 A CB -1.436 17.494 19.000 -0.117 0.000 0.805 29 A HN 0.532 nan 8.150 nan 0.000 0.449 30 G N -0.316 108.407 108.800 -0.129 0.000 2.434 30 G HA2 0.012 3.993 3.960 0.036 0.000 0.214 30 G HA3 0.012 3.993 3.960 0.036 0.000 0.214 30 G C 1.807 176.665 174.900 -0.070 0.000 1.202 30 G CA 1.424 46.454 45.100 -0.116 0.000 0.788 30 G HN 0.778 nan 8.290 nan 0.000 0.539 31 A N 0.021 122.810 122.820 -0.052 0.000 1.917 31 A HA 0.000 4.342 4.320 0.036 0.000 0.219 31 A C 2.626 180.207 177.584 -0.005 0.000 1.182 31 A CA 2.128 54.156 52.037 -0.015 0.000 0.633 31 A CB -0.721 18.282 19.000 0.005 0.000 0.819 31 A HN 0.301 nan 8.150 nan 0.000 0.448 32 V N -0.393 119.486 119.914 -0.058 0.000 2.295 32 V HA -0.224 3.918 4.120 0.036 0.000 0.246 32 V C 2.781 178.868 176.094 -0.013 0.000 1.049 32 V CA 2.348 64.603 62.300 -0.075 0.000 1.024 32 V CB -0.955 30.703 31.823 -0.275 0.000 0.648 32 V HN 0.557 nan 8.190 nan 0.000 0.447 33 S N -0.778 114.905 115.700 -0.028 0.000 2.368 33 S HA -0.245 4.247 4.470 0.036 0.000 0.225 33 S C 2.053 176.654 174.600 0.003 0.000 1.030 33 S CA 1.739 59.938 58.200 -0.001 0.000 0.999 33 S CB -0.312 62.894 63.200 0.009 0.000 0.844 33 S HN 0.538 nan 8.310 nan 0.000 0.459 34 K N 1.087 121.485 120.400 -0.003 0.000 2.097 34 K HA -0.013 4.329 4.320 0.036 0.000 0.206 34 K C 1.986 178.600 176.600 0.023 0.000 1.049 34 K CA 1.156 57.444 56.287 0.002 0.000 0.933 34 K CB -0.254 32.244 32.500 -0.003 0.000 0.717 34 K HN 0.328 nan 8.250 nan 0.000 0.442 35 A N -0.217 122.638 122.820 0.057 0.000 2.206 35 A HA 0.113 4.454 4.320 0.036 0.000 0.211 35 A C 1.272 178.936 177.584 0.133 0.000 1.158 35 A CA 1.189 53.296 52.037 0.117 0.000 0.761 35 A CB -0.191 18.909 19.000 0.166 0.000 0.801 35 A HN 0.553 nan 8.150 nan 0.000 0.473 36 G N -2.838 105.987 108.800 0.042 0.000 2.175 36 G HA2 0.055 4.036 3.960 0.036 0.000 0.182 36 G HA3 0.055 4.036 3.960 0.036 0.000 0.182 36 G C 0.643 175.524 174.900 -0.032 0.000 1.003 36 G CA 0.134 45.171 45.100 -0.106 0.000 0.666 36 G HN 1.245 nan 8.290 nan 0.000 0.506 37 G N -0.839 108.042 108.800 0.136 0.000 2.606 37 G HA2 0.669 4.651 3.960 0.036 0.000 0.262 37 G HA3 0.669 4.651 3.960 0.036 0.000 0.262 37 G C -0.476 174.480 174.900 0.092 0.000 1.394 37 G CA -0.679 44.528 45.100 0.178 0.000 1.044 37 G HN 0.858 nan 8.290 nan 0.000 0.553 38 L N 1.401 122.696 121.223 0.120 0.000 2.283 38 L HA 0.596 4.958 4.340 0.036 0.000 0.281 38 L C 0.811 177.643 176.870 -0.063 0.000 1.033 38 L CA -0.245 54.587 54.840 -0.013 0.000 0.848 38 L CB 0.492 42.438 42.059 -0.188 0.000 1.226 38 L HN 0.542 nan 8.230 nan 0.000 0.429 39 G N 5.475 114.233 108.800 -0.071 0.000 2.432 39 G HA2 0.503 4.485 3.960 0.036 0.000 0.257 39 G HA3 0.503 4.485 3.960 0.036 0.000 0.257 39 G C -0.585 174.276 174.900 -0.065 0.000 1.238 39 G CA -0.307 44.728 45.100 -0.109 0.000 0.838 39 G HN 0.578 nan 8.290 nan 0.000 0.547 40 I N 1.920 122.441 120.570 -0.082 0.000 2.500 40 I HA 0.219 4.411 4.170 0.036 0.000 0.286 40 I C -0.204 175.889 176.117 -0.040 0.000 1.063 40 I CA -0.604 60.663 61.300 -0.054 0.000 1.062 40 I CB 2.158 40.101 38.000 -0.094 0.000 1.223 40 I HN 0.293 nan 8.210 nan 0.000 0.435 41 I N 5.296 125.862 120.570 -0.007 0.000 2.533 41 I HA 0.155 4.347 4.170 0.036 0.000 0.284 41 I C 1.118 177.209 176.117 -0.044 0.000 1.109 41 I CA 0.257 61.535 61.300 -0.036 0.000 1.412 41 I CB 0.551 38.532 38.000 -0.031 0.000 1.396 41 I HN 0.658 nan 8.210 nan 0.000 0.543 42 G N 4.269 113.035 108.800 -0.056 0.000 2.338 42 G HA2 0.339 4.321 3.960 0.036 0.000 0.295 42 G HA3 0.339 4.321 3.960 0.036 0.000 0.295 42 G C 0.971 175.814 174.900 -0.095 0.000 1.132 42 G CA -0.329 44.736 45.100 -0.058 0.000 0.922 42 G HN 0.906 nan 8.290 nan 0.000 0.427 43 G N 1.723 110.473 108.800 -0.083 0.000 2.422 43 G HA2 0.272 4.254 3.960 0.036 0.000 0.218 43 G HA3 0.272 4.254 3.960 0.036 0.000 0.218 43 G C 1.479 176.301 174.900 -0.130 0.000 1.140 43 G CA 0.899 45.939 45.100 -0.101 0.000 0.775 43 G HN 1.563 nan 8.290 nan 0.000 0.545 44 G N 0.917 109.654 108.800 -0.104 0.000 2.661 44 G HA2 -0.378 3.604 3.960 0.036 0.000 0.327 44 G HA3 -0.378 3.604 3.960 0.036 0.000 0.327 44 G C 0.712 175.580 174.900 -0.053 0.000 1.320 44 G CA 0.505 45.544 45.100 -0.102 0.000 0.997 44 G HN 0.447 nan 8.290 nan 0.000 0.543 45 N N 2.134 120.798 118.700 -0.060 0.000 2.320 45 N HA 0.436 5.198 4.740 0.036 0.000 0.237 45 N C 0.524 176.093 175.510 0.099 0.000 1.129 45 N CA 0.638 53.738 53.050 0.085 0.000 0.854 45 N CB 0.661 39.224 38.487 0.126 0.000 1.083 45 N HN 0.844 nan 8.380 nan 0.000 0.504 46 A N 1.638 124.376 122.820 -0.137 0.000 2.310 46 A HA 0.562 4.904 4.320 0.036 0.000 0.299 46 A C -2.258 174.963 177.584 -0.604 0.000 1.147 46 A CA -1.231 50.590 52.037 -0.360 0.000 0.818 46 A CB 0.466 19.213 19.000 -0.423 0.000 1.096 46 A HN -0.049 nan 8.150 nan 0.000 0.495 47 P HA 0.096 nan 4.420 nan 0.000 0.270 47 P C 0.689 177.693 177.300 -0.494 0.000 1.223 47 P CA -0.346 62.074 63.100 -1.132 0.000 0.785 47 P CB 0.579 31.776 31.700 -0.837 0.000 0.923 48 K N 1.965 122.171 120.400 -0.323 0.000 2.160 48 K HA -0.218 4.124 4.320 0.036 0.000 0.206 48 K C 1.612 178.127 176.600 -0.142 0.000 1.047 48 K CA 1.583 57.775 56.287 -0.159 0.000 0.930 48 K CB 0.008 32.462 32.500 -0.076 0.000 0.720 48 K HN 0.526 nan 8.250 nan 0.000 0.450 49 E N 0.232 120.337 120.200 -0.157 0.000 2.107 49 E HA -0.115 4.257 4.350 0.036 0.000 0.191 49 E C 1.932 178.458 176.600 -0.123 0.000 0.982 49 E CA 1.094 57.425 56.400 -0.116 0.000 0.809 49 E CB -0.351 29.290 29.700 -0.098 0.000 0.756 49 E HN 0.143 nan 8.360 nan 0.000 0.459 50 V N 1.854 121.668 119.914 -0.167 0.000 2.358 50 V HA -0.196 3.945 4.120 0.036 0.000 0.246 50 V C 2.703 178.705 176.094 -0.153 0.000 1.047 50 V CA 1.505 63.707 62.300 -0.164 0.000 1.035 50 V CB -0.367 31.322 31.823 -0.222 0.000 0.658 50 V HN 0.110 nan 8.190 nan 0.000 0.452 51 V N 0.020 119.837 119.914 -0.162 0.000 2.427 51 V HA -0.244 3.898 4.120 0.036 0.000 0.248 51 V C 2.406 178.443 176.094 -0.094 0.000 1.051 51 V CA 2.129 64.350 62.300 -0.131 0.000 1.048 51 V CB -0.735 31.015 31.823 -0.123 0.000 0.666 51 V HN 0.544 nan 8.190 nan 0.000 0.456 52 K N 0.649 120.998 120.400 -0.085 0.000 2.063 52 K HA -0.215 4.127 4.320 0.036 0.000 0.208 52 K C 2.233 178.792 176.600 -0.069 0.000 1.048 52 K CA 1.658 57.907 56.287 -0.062 0.000 0.928 52 K CB -0.369 32.099 32.500 -0.054 0.000 0.713 52 K HN 0.421 nan 8.250 nan 0.000 0.442 53 A N 1.692 124.466 122.820 -0.077 0.000 1.908 53 A HA -0.227 4.115 4.320 0.036 0.000 0.218 53 A C 1.851 179.381 177.584 -0.090 0.000 1.181 53 A CA 1.920 53.912 52.037 -0.076 0.000 0.627 53 A CB -0.687 18.270 19.000 -0.071 0.000 0.818 53 A HN 0.399 nan 8.150 nan 0.000 0.445 54 N N 0.026 118.665 118.700 -0.101 0.000 2.084 54 N HA -0.095 4.666 4.740 0.036 0.000 0.190 54 N C 1.684 177.101 175.510 -0.155 0.000 1.030 54 N CA 1.589 54.567 53.050 -0.119 0.000 0.849 54 N CB -0.472 37.945 38.487 -0.117 0.000 1.012 54 N HN 0.563 nan 8.380 nan 0.000 0.423 55 I N 1.313 121.806 120.570 -0.128 0.000 2.208 55 I HA -0.266 3.926 4.170 0.036 0.000 0.245 55 I C 1.651 177.667 176.117 -0.168 0.000 1.097 55 I CA 1.163 62.375 61.300 -0.146 0.000 1.363 55 I CB -0.192 37.803 38.000 -0.009 0.000 1.051 55 I HN 0.044 nan 8.210 nan 0.000 0.413 56 D N 0.681 121.015 120.400 -0.110 0.000 2.097 56 D HA -0.214 4.448 4.640 0.036 0.000 0.195 56 D C 2.085 178.314 176.300 -0.119 0.000 0.989 56 D CA 1.243 55.186 54.000 -0.095 0.000 0.827 56 D CB -0.171 40.590 40.800 -0.066 0.000 0.966 56 D HN 0.090 nan 8.370 nan 0.000 0.456 57 K N 1.107 121.431 120.400 -0.127 0.000 2.063 57 K HA -0.075 4.267 4.320 0.036 0.000 0.208 57 K C 2.119 178.618 176.600 -0.168 0.000 1.048 57 K CA 0.699 56.911 56.287 -0.126 0.000 0.928 57 K CB -0.676 31.758 32.500 -0.110 0.000 0.713 57 K HN 0.192 nan 8.250 nan 0.000 0.442 58 I N 0.209 120.624 120.570 -0.257 0.000 2.252 58 I HA -0.269 3.922 4.170 0.036 0.000 0.245 58 I C 1.687 177.608 176.117 -0.326 0.000 1.102 58 I CA 1.418 62.508 61.300 -0.348 0.000 1.385 58 I CB -0.039 37.617 38.000 -0.574 0.000 1.064 58 I HN 0.149 nan 8.210 nan 0.000 0.414 59 K N 0.331 120.540 120.400 -0.319 0.000 2.211 59 K HA -0.172 4.170 4.320 0.036 0.000 0.204 59 K C 2.005 178.542 176.600 -0.105 0.000 1.047 59 K CA 1.694 57.874 56.287 -0.178 0.000 0.935 59 K CB -0.133 32.307 32.500 -0.100 0.000 0.728 59 K HN 0.500 nan 8.250 nan 0.000 0.452 60 S N -0.219 115.418 115.700 -0.106 0.000 2.524 60 S HA 0.073 4.565 4.470 0.036 0.000 0.216 60 S C 1.720 176.279 174.600 -0.067 0.000 0.987 60 S CA 0.077 58.234 58.200 -0.072 0.000 0.909 60 S CB 0.012 63.173 63.200 -0.065 0.000 0.781 60 S HN 0.152 nan 8.310 nan 0.000 0.521 61 L N 0.480 121.651 121.223 -0.087 0.000 2.253 61 L HA 0.305 4.667 4.340 0.036 0.000 0.205 61 L C 1.231 178.064 176.870 -0.061 0.000 1.078 61 L CA 0.781 55.578 54.840 -0.073 0.000 0.805 61 L CB 0.090 42.097 42.059 -0.088 0.000 0.963 61 L HN 0.361 nan 8.230 nan 0.000 0.459 62 T N -2.247 112.263 114.554 -0.073 0.000 2.894 62 T HA 0.199 4.571 4.350 0.036 0.000 0.309 62 T C -0.594 174.089 174.700 -0.030 0.000 1.208 62 T CA -0.629 61.443 62.100 -0.046 0.000 1.016 62 T CB 1.636 70.478 68.868 -0.043 0.000 1.192 62 T HN -0.082 nan 8.240 nan 0.000 0.491 63 D N 1.392 121.788 120.400 -0.007 0.000 2.354 63 D HA 0.141 4.803 4.640 0.036 0.000 0.209 63 D C 0.517 176.839 176.300 0.036 0.000 1.015 63 D CA 0.322 54.331 54.000 0.014 0.000 0.867 63 D CB 0.446 41.248 40.800 0.004 0.000 0.933 63 D HN 0.366 nan 8.370 nan 0.000 0.520 64 K N 1.610 122.027 120.400 0.030 0.000 2.219 64 K HA 0.258 4.599 4.320 0.036 0.000 0.258 64 K C -2.302 174.348 176.600 0.084 0.000 1.008 64 K CA -1.675 54.630 56.287 0.030 0.000 0.928 64 K CB -0.415 32.088 32.500 0.005 0.000 0.983 64 K HN -0.108 nan 8.250 nan 0.000 0.484 65 P HA -0.022 nan 4.420 nan 0.000 0.265 65 P C -0.731 176.620 177.300 0.084 0.000 1.187 65 P CA 0.372 63.475 63.100 0.005 0.000 0.766 65 P CB 0.142 31.806 31.700 -0.060 0.000 0.820 66 F N -0.567 119.311 119.950 -0.120 0.000 2.645 66 F HA 0.806 5.356 4.527 0.038 0.000 0.310 66 F C -0.286 175.409 175.800 -0.174 0.000 1.102 66 F CA -1.035 56.878 58.000 -0.145 0.000 0.952 66 F CB 1.023 39.951 39.000 -0.120 0.000 1.326 66 F HN 0.378 nan 8.300 nan 0.000 0.456 67 G N 0.615 109.331 108.800 -0.141 0.000 2.537 67 G HA2 0.658 4.639 3.960 0.036 0.000 0.323 67 G HA3 0.658 4.639 3.960 0.036 0.000 0.323 67 G C -2.036 172.821 174.900 -0.072 0.000 1.207 67 G CA -1.247 43.701 45.100 -0.254 0.000 0.976 67 G HN 0.727 nan 8.290 nan 0.000 0.487 68 V N 1.125 120.955 119.914 -0.140 0.000 2.531 68 V HA 0.337 4.478 4.120 0.036 0.000 0.301 68 V C -0.296 175.734 176.094 -0.107 0.000 1.034 68 V CA -1.176 61.082 62.300 -0.070 0.000 0.865 68 V CB 1.678 33.470 31.823 -0.051 0.000 0.995 68 V HN 0.792 nan 8.190 nan 0.000 0.424 69 N N 4.933 123.590 118.700 -0.072 0.000 2.472 69 N HA 0.404 5.166 4.740 0.036 0.000 0.277 69 N C -1.002 174.478 175.510 -0.049 0.000 1.081 69 N CA -0.354 52.661 53.050 -0.059 0.000 0.973 69 N CB 1.004 39.471 38.487 -0.033 0.000 1.105 69 N HN 0.617 nan 8.380 nan 0.000 0.470 70 I N 3.934 124.481 120.570 -0.038 0.000 2.330 70 I HA 0.194 4.386 4.170 0.036 0.000 0.286 70 I C 0.357 176.476 176.117 0.003 0.000 1.025 70 I CA -0.483 60.805 61.300 -0.019 0.000 1.197 70 I CB 1.453 39.449 38.000 -0.007 0.000 1.358 70 I HN 0.394 nan 8.210 nan 0.000 0.467 71 M N 7.001 126.601 119.600 0.002 0.000 2.108 71 M HA 0.223 4.725 4.480 0.036 0.000 0.347 71 M C 0.423 176.732 176.300 0.016 0.000 1.326 71 M CA -0.156 55.151 55.300 0.012 0.000 1.126 71 M CB 1.111 33.714 32.600 0.005 0.000 1.606 71 M HN 0.640 nan 8.290 nan 0.000 0.462 72 L N 4.892 126.133 121.223 0.029 0.000 2.551 72 L HA -0.084 4.278 4.340 0.036 0.000 0.228 72 L C 1.506 178.390 176.870 0.022 0.000 1.153 72 L CA 0.655 55.523 54.840 0.046 0.000 0.851 72 L CB -0.239 41.868 42.059 0.080 0.000 0.959 72 L HN 0.684 nan 8.230 nan 0.000 0.451 73 L N -1.761 119.452 121.223 -0.017 0.000 2.591 73 L HA 0.082 4.444 4.340 0.036 0.000 0.228 73 L C 1.342 178.197 176.870 -0.024 0.000 1.133 73 L CA -0.198 54.616 54.840 -0.044 0.000 0.880 73 L CB -0.140 41.831 42.059 -0.147 0.000 1.033 73 L HN 0.059 nan 8.230 nan 0.000 0.450 74 S N 0.636 116.334 115.700 -0.003 0.000 2.552 74 S HA 0.061 4.553 4.470 0.036 0.000 0.289 74 S C -1.243 173.322 174.600 -0.058 0.000 1.304 74 S CA -1.052 57.158 58.200 0.017 0.000 1.063 74 S CB 0.922 64.165 63.200 0.072 0.000 0.848 74 S HN -0.003 nan 8.310 nan 0.000 0.499 75 P HA 0.018 nan 4.420 nan 0.000 0.222 75 P C 0.035 177.020 177.300 -0.526 0.000 1.147 75 P CA 1.093 63.918 63.100 -0.459 0.000 0.790 75 P CB 0.051 31.262 31.700 -0.815 0.000 0.780 76 F N -2.399 117.541 119.950 -0.016 0.000 2.684 76 F HA 0.118 4.666 4.527 0.034 0.000 0.298 76 F C 1.779 177.555 175.800 -0.041 0.000 1.120 76 F CA -0.237 57.747 58.000 -0.027 0.000 1.332 76 F CB -0.859 38.118 39.000 -0.038 0.000 0.986 76 F HN -0.325 nan 8.300 nan 0.000 0.524 77 V N -0.094 119.857 119.914 0.061 0.000 2.282 77 V HA -0.283 3.859 4.120 0.036 0.000 0.249 77 V C 2.393 178.451 176.094 -0.060 0.000 1.057 77 V CA 1.927 64.226 62.300 -0.002 0.000 1.032 77 V CB -0.292 31.531 31.823 0.000 0.000 0.645 77 V HN 0.318 nan 8.190 nan 0.000 0.447 78 E N -0.020 120.174 120.200 -0.010 0.000 2.110 78 E HA -0.215 4.157 4.350 0.036 0.000 0.193 78 E C 2.008 178.595 176.600 -0.022 0.000 0.988 78 E CA 1.390 57.778 56.400 -0.020 0.000 0.804 78 E CB -0.408 29.318 29.700 0.043 0.000 0.745 78 E HN 0.631 nan 8.360 nan 0.000 0.458 79 D N 0.323 120.741 120.400 0.030 0.000 2.178 79 D HA -0.099 4.563 4.640 0.036 0.000 0.202 79 D C 1.893 178.195 176.300 0.004 0.000 0.974 79 D CA 0.497 54.517 54.000 0.034 0.000 0.841 79 D CB 0.051 40.900 40.800 0.083 0.000 0.953 79 D HN 0.174 nan 8.370 nan 0.000 0.478 80 I N 0.597 121.164 120.570 -0.005 0.000 2.500 80 I HA -0.122 4.070 4.170 0.036 0.000 0.252 80 I C 2.489 178.595 176.117 -0.018 0.000 1.142 80 I CA 0.454 61.742 61.300 -0.019 0.000 1.451 80 I CB -1.105 36.883 38.000 -0.020 0.000 1.093 80 I HN -0.105 nan 8.210 nan 0.000 0.430 81 V N 1.513 121.380 119.914 -0.078 0.000 2.287 81 V HA -0.301 3.841 4.120 0.036 0.000 0.248 81 V C 2.287 178.382 176.094 0.002 0.000 1.053 81 V CA 2.102 64.355 62.300 -0.079 0.000 1.027 81 V CB -0.754 30.809 31.823 -0.434 0.000 0.646 81 V HN 0.292 nan 8.190 nan 0.000 0.447 82 D N -0.195 120.189 120.400 -0.026 0.000 2.104 82 D HA -0.171 4.491 4.640 0.036 0.000 0.194 82 D C 1.951 178.262 176.300 0.017 0.000 0.994 82 D CA 1.354 55.355 54.000 0.000 0.000 0.830 82 D CB -0.418 40.382 40.800 -0.001 0.000 0.959 82 D HN 0.343 nan 8.370 nan 0.000 0.452 83 L N 0.790 122.019 121.223 0.010 0.000 2.046 83 L HA -0.145 4.217 4.340 0.036 0.000 0.208 83 L C 2.394 179.273 176.870 0.016 0.000 1.077 83 L CA 1.365 56.208 54.840 0.005 0.000 0.747 83 L CB -0.631 41.421 42.059 -0.011 0.000 0.896 83 L HN 0.079 nan 8.230 nan 0.000 0.432 84 V N -2.528 117.401 119.914 0.025 0.000 2.427 84 V HA -0.227 3.915 4.120 0.036 0.000 0.248 84 V C 2.396 178.498 176.094 0.014 0.000 1.051 84 V CA 1.988 64.291 62.300 0.005 0.000 1.048 84 V CB -0.998 30.802 31.823 -0.039 0.000 0.666 84 V HN 0.435 nan 8.190 nan 0.000 0.456 85 I N 0.585 121.193 120.570 0.062 0.000 2.315 85 I HA -0.157 4.035 4.170 0.036 0.000 0.248 85 I C 2.768 178.903 176.117 0.030 0.000 1.117 85 I CA 1.868 63.205 61.300 0.062 0.000 1.404 85 I CB -0.434 37.622 38.000 0.093 0.000 1.071 85 I HN 0.354 nan 8.210 nan 0.000 0.419 86 E N 0.498 120.713 120.200 0.024 0.000 2.152 86 E HA -0.139 4.232 4.350 0.036 0.000 0.192 86 E C 1.359 177.967 176.600 0.014 0.000 0.983 86 E CA 0.688 57.097 56.400 0.016 0.000 0.818 86 E CB 0.135 29.842 29.700 0.012 0.000 0.758 86 E HN 0.341 nan 8.360 nan 0.000 0.467 87 E N -0.368 119.843 120.200 0.017 0.000 2.444 87 E HA 0.091 4.463 4.350 0.036 0.000 0.191 87 E C 0.678 177.295 176.600 0.029 0.000 1.041 87 E CA 0.297 56.713 56.400 0.027 0.000 0.883 87 E CB 0.878 30.603 29.700 0.041 0.000 1.024 87 E HN 0.311 nan 8.360 nan 0.000 0.470 88 G N 1.455 110.256 108.800 0.002 0.000 2.221 88 G HA2 -0.289 3.692 3.960 0.036 0.000 0.265 88 G HA3 -0.289 3.692 3.960 0.036 0.000 0.265 88 G C 0.421 175.275 174.900 -0.078 0.000 1.041 88 G CA 0.402 45.489 45.100 -0.022 0.000 0.807 88 G HN 0.185 nan 8.290 nan 0.000 0.502 89 V N 0.688 120.531 119.914 -0.119 0.000 2.521 89 V HA 0.203 4.345 4.120 0.036 0.000 0.286 89 V C 1.495 177.400 176.094 -0.314 0.000 1.034 89 V CA 0.271 62.388 62.300 -0.306 0.000 1.045 89 V CB 1.398 33.057 31.823 -0.272 0.000 0.974 89 V HN 0.320 nan 8.190 nan 0.000 0.480 90 K N 3.307 123.465 120.400 -0.403 0.000 2.284 90 K HA 0.188 4.529 4.320 0.036 0.000 0.198 90 K C 0.094 176.518 176.600 -0.293 0.000 1.048 90 K CA 0.630 56.745 56.287 -0.285 0.000 0.987 90 K CB 0.445 32.800 32.500 -0.241 0.000 0.800 90 K HN 0.498 nan 8.250 nan 0.000 0.486 91 V N 1.522 121.208 119.914 -0.380 0.000 2.604 91 V HA 0.399 4.541 4.120 0.036 0.000 0.305 91 V C -0.360 175.504 176.094 -0.382 0.000 1.043 91 V CA -1.020 61.073 62.300 -0.346 0.000 0.888 91 V CB 2.384 34.003 31.823 -0.340 0.000 0.995 91 V HN -0.262 nan 8.190 nan 0.000 0.429 92 V N 3.123 122.803 119.914 -0.390 0.000 2.531 92 V HA 0.631 4.773 4.120 0.036 0.000 0.301 92 V C 0.157 176.085 176.094 -0.277 0.000 1.034 92 V CA -0.290 61.768 62.300 -0.403 0.000 0.865 92 V CB 2.439 33.838 31.823 -0.707 0.000 0.995 92 V HN 1.090 nan 8.190 nan 0.000 0.424 93 T N 1.226 115.663 114.554 -0.195 0.000 2.925 93 T HA 0.822 5.194 4.350 0.036 0.000 0.285 93 T C -0.165 174.500 174.700 -0.058 0.000 1.021 93 T CA -0.324 61.716 62.100 -0.100 0.000 1.042 93 T CB 1.878 70.712 68.868 -0.057 0.000 1.037 93 T HN 0.844 nan 8.240 nan 0.000 0.481 94 T N -1.127 113.424 114.554 -0.006 0.000 2.916 94 T HA 0.865 5.237 4.350 0.036 0.000 0.292 94 T C -0.017 174.706 174.700 0.040 0.000 1.055 94 T CA -0.608 61.509 62.100 0.027 0.000 1.009 94 T CB 1.617 70.527 68.868 0.069 0.000 1.118 94 T HN 1.303 nan 8.240 nan 0.000 0.497 95 G N -1.088 107.740 108.800 0.046 0.000 2.677 95 G HA2 0.690 4.672 3.960 0.036 0.000 0.291 95 G HA3 0.690 4.672 3.960 0.036 0.000 0.291 95 G C 0.133 175.071 174.900 0.064 0.000 1.435 95 G CA -0.305 44.827 45.100 0.054 0.000 0.826 95 G HN 1.932 nan 8.290 nan 0.000 0.491 96 A N -1.657 121.215 122.820 0.087 0.000 2.905 96 A HA 0.413 4.755 4.320 0.036 0.000 0.260 96 A C 1.542 179.169 177.584 0.072 0.000 1.398 96 A CA 2.274 54.380 52.037 0.115 0.000 0.840 96 A CB -1.464 17.578 19.000 0.071 0.000 1.059 96 A HN 2.940 nan 8.150 nan 0.000 0.647 97 G N -1.532 107.310 108.800 0.070 0.000 2.327 97 G HA2 0.476 4.457 3.960 0.036 0.000 0.291 97 G HA3 0.476 4.457 3.960 0.036 0.000 0.291 97 G C -1.186 173.753 174.900 0.066 0.000 1.290 97 G CA 0.049 45.188 45.100 0.065 0.000 0.857 97 G HN 1.031 nan 8.290 nan 0.000 0.520 98 N N 1.451 120.188 118.700 0.060 0.000 2.420 98 N HA 0.464 5.225 4.740 0.036 0.000 0.249 98 N C -1.361 174.194 175.510 0.075 0.000 1.033 98 N CA -1.931 51.151 53.050 0.054 0.000 0.944 98 N CB 1.803 40.306 38.487 0.028 0.000 1.113 98 N HN 0.242 nan 8.380 nan 0.000 0.502 99 P HA 0.046 nan 4.420 nan 0.000 0.257 99 P C 0.779 178.136 177.300 0.095 0.000 1.281 99 P CA 0.143 63.353 63.100 0.183 0.000 0.826 99 P CB 0.116 31.941 31.700 0.207 0.000 1.237 100 S N 2.100 117.807 115.700 0.012 0.000 2.400 100 S HA -0.226 4.266 4.470 0.036 0.000 0.232 100 S C 1.742 176.277 174.600 -0.109 0.000 1.025 100 S CA 1.393 59.577 58.200 -0.026 0.000 0.993 100 S CB -0.974 62.212 63.200 -0.024 0.000 0.808 100 S HN 0.307 nan 8.310 nan 0.000 0.478 101 K N 0.329 120.579 120.400 -0.250 0.000 2.439 101 K HA 0.058 4.400 4.320 0.036 0.000 0.197 101 K C 1.039 177.327 176.600 -0.521 0.000 1.041 101 K CA 1.069 57.110 56.287 -0.409 0.000 0.970 101 K CB -0.650 31.538 32.500 -0.521 0.000 0.773 101 K HN 0.606 nan 8.250 nan 0.000 0.479 102 Y N -0.730 119.473 120.300 -0.162 0.000 2.458 102 Y HA 0.226 4.789 4.550 0.022 0.000 0.254 102 Y C 1.953 177.647 175.900 -0.344 0.000 1.120 102 Y CA -0.574 57.311 58.100 -0.357 0.000 1.282 102 Y CB 0.208 38.370 38.460 -0.496 0.000 1.109 102 Y HN -0.037 nan 8.280 nan 0.000 0.526 103 M N 0.807 120.393 119.600 -0.022 0.000 2.080 103 M HA -0.210 4.292 4.480 0.036 0.000 0.260 103 M C 1.798 178.082 176.300 -0.027 0.000 1.068 103 M CA 1.897 57.193 55.300 -0.007 0.000 1.109 103 M CB -0.109 32.504 32.600 0.023 0.000 1.342 103 M HN 0.020 nan 8.290 nan 0.000 0.405 104 E N -0.743 119.456 120.200 -0.002 0.000 2.152 104 E HA -0.151 4.221 4.350 0.036 0.000 0.192 104 E C 2.205 178.823 176.600 0.030 0.000 0.983 104 E CA 0.818 57.245 56.400 0.045 0.000 0.818 104 E CB -0.475 29.238 29.700 0.022 0.000 0.758 104 E HN 0.576 nan 8.360 nan 0.000 0.467 105 R N -0.210 120.261 120.500 -0.047 0.000 2.075 105 R HA -0.098 4.264 4.340 0.036 0.000 0.232 105 R C 2.116 178.419 176.300 0.005 0.000 1.126 105 R CA 0.907 56.970 56.100 -0.062 0.000 0.963 105 R CB -0.146 30.069 30.300 -0.141 0.000 0.858 105 R HN 0.026 nan 8.270 nan 0.000 0.435 106 F N 0.412 120.348 119.950 -0.023 0.000 2.102 106 F HA -0.132 4.404 4.527 0.015 0.000 0.298 106 F C 2.139 177.917 175.800 -0.036 0.000 1.105 106 F CA 1.537 59.492 58.000 -0.075 0.000 1.239 106 F CB -0.997 37.903 39.000 -0.167 0.000 0.991 106 F HN 0.200 nan 8.300 nan 0.000 0.474 107 H N -0.948 118.244 119.070 0.203 0.000 2.423 107 H HA -0.085 4.494 4.556 0.038 0.000 0.297 107 H C 1.935 177.303 175.328 0.067 0.000 1.075 107 H CA 0.893 57.003 56.048 0.104 0.000 1.342 107 H CB 0.157 29.965 29.762 0.076 0.000 1.395 107 H HN 0.074 nan 8.280 nan 0.000 0.530 108 E N 0.485 120.793 120.200 0.179 0.000 2.268 108 E HA -0.047 4.325 4.350 0.036 0.000 0.195 108 E C 1.913 178.565 176.600 0.088 0.000 0.995 108 E CA 0.633 57.094 56.400 0.102 0.000 0.836 108 E CB 0.037 29.777 29.700 0.067 0.000 0.763 108 E HN 0.479 nan 8.360 nan 0.000 0.491 109 A N -0.144 122.743 122.820 0.112 0.000 2.251 109 A HA 0.331 4.673 4.320 0.036 0.000 0.209 109 A C 1.602 179.229 177.584 0.072 0.000 1.187 109 A CA 0.828 52.919 52.037 0.090 0.000 0.823 109 A CB -0.072 19.000 19.000 0.119 0.000 0.846 109 A HN 0.221 nan 8.150 nan 0.000 0.486 110 G N -0.641 108.214 108.800 0.092 0.000 2.147 110 G HA2 -0.225 3.756 3.960 0.036 0.000 0.244 110 G HA3 -0.225 3.756 3.960 0.036 0.000 0.244 110 G C 0.062 174.994 174.900 0.052 0.000 1.005 110 G CA 0.373 45.513 45.100 0.066 0.000 0.713 110 G HN 0.463 nan 8.290 nan 0.000 0.515 111 I N 0.433 121.046 120.570 0.072 0.000 2.440 111 I HA 0.415 4.607 4.170 0.036 0.000 0.294 111 I C 0.818 176.929 176.117 -0.011 0.000 0.995 111 I CA -0.869 60.407 61.300 -0.039 0.000 1.306 111 I CB 1.235 39.149 38.000 -0.144 0.000 1.407 111 I HN -0.019 nan 8.210 nan 0.000 0.501 112 I N 6.410 126.924 120.570 -0.094 0.000 2.301 112 I HA 0.187 4.378 4.170 0.036 0.000 0.292 112 I C -0.498 175.538 176.117 -0.135 0.000 1.046 112 I CA -0.410 60.862 61.300 -0.046 0.000 1.282 112 I CB 0.910 38.873 38.000 -0.062 0.000 1.409 112 I HN 0.172 nan 8.210 nan 0.000 0.484 113 V N 8.045 127.910 119.914 -0.082 0.000 2.370 113 V HA 0.410 4.552 4.120 0.036 0.000 0.283 113 V C 0.115 176.188 176.094 -0.035 0.000 1.023 113 V CA -0.393 61.826 62.300 -0.136 0.000 0.857 113 V CB 1.457 33.198 31.823 -0.137 0.000 0.985 113 V HN 0.496 nan 8.190 nan 0.000 0.443 114 I N 6.970 127.512 120.570 -0.047 0.000 2.668 114 I HA 0.332 4.524 4.170 0.036 0.000 0.276 114 I C -2.589 173.545 176.117 0.029 0.000 1.139 114 I CA -1.727 59.583 61.300 0.017 0.000 1.133 114 I CB 1.705 39.737 38.000 0.052 0.000 1.327 114 I HN 0.440 nan 8.210 nan 0.000 0.520 115 P HA 0.121 nan 4.420 nan 0.000 0.275 115 P C -0.127 177.201 177.300 0.046 0.000 1.227 115 P CA -0.180 62.947 63.100 0.045 0.000 0.781 115 P CB 0.923 32.654 31.700 0.052 0.000 0.906 116 V N 3.894 123.835 119.914 0.044 0.000 2.614 116 V HA 0.243 4.385 4.120 0.036 0.000 0.291 116 V C 0.580 176.690 176.094 0.027 0.000 1.049 116 V CA -0.064 62.258 62.300 0.037 0.000 1.038 116 V CB 1.013 32.858 31.823 0.036 0.000 0.980 116 V HN 0.399 nan 8.190 nan 0.000 0.481 117 V N 3.544 123.468 119.914 0.016 0.000 2.656 117 V HA 0.615 4.757 4.120 0.036 0.000 0.307 117 V C -2.004 174.089 176.094 -0.002 0.000 1.051 117 V CA -1.604 60.702 62.300 0.010 0.000 0.893 117 V CB 1.936 33.765 31.823 0.011 0.000 0.999 117 V HN 0.672 nan 8.190 nan 0.000 0.426 118 P HA 0.196 nan 4.420 nan 0.000 0.257 118 P C 0.353 177.647 177.300 -0.010 0.000 1.241 118 P CA 0.644 63.735 63.100 -0.015 0.000 0.816 118 P CB 0.589 32.277 31.700 -0.020 0.000 1.150 119 S N -2.419 113.278 115.700 -0.004 0.000 2.671 119 S HA 0.359 4.850 4.470 0.036 0.000 0.277 119 S C 0.751 175.350 174.600 -0.003 0.000 1.165 119 S CA -0.624 57.574 58.200 -0.004 0.000 0.822 119 S CB 1.286 64.485 63.200 -0.000 0.000 1.150 119 S HN -0.253 nan 8.310 nan 0.000 0.479 120 V N 1.290 121.202 119.914 -0.003 0.000 2.358 120 V HA -0.047 4.095 4.120 0.036 0.000 0.246 120 V C 2.979 179.073 176.094 -0.000 0.000 1.047 120 V CA 2.484 64.782 62.300 -0.003 0.000 1.035 120 V CB -1.424 30.397 31.823 -0.005 0.000 0.658 120 V HN 1.006 nan 8.190 nan 0.000 0.452 121 A N -0.580 122.241 122.820 0.001 0.000 1.972 121 A HA -0.125 4.217 4.320 0.036 0.000 0.219 121 A C 2.047 179.634 177.584 0.006 0.000 1.169 121 A CA 1.614 53.653 52.037 0.003 0.000 0.635 121 A CB -0.387 18.616 19.000 0.004 0.000 0.810 121 A HN 0.450 nan 8.150 nan 0.000 0.446 122 L N -0.878 120.350 121.223 0.007 0.000 2.209 122 L HA 0.090 4.451 4.340 0.036 0.000 0.207 122 L C 2.893 179.770 176.870 0.013 0.000 1.094 122 L CA 1.449 56.296 54.840 0.011 0.000 0.790 122 L CB -0.759 41.307 42.059 0.013 0.000 0.932 122 L HN 0.343 nan 8.230 nan 0.000 0.447 123 A N -0.400 122.425 122.820 0.009 0.000 1.877 123 A HA -0.240 4.101 4.320 0.036 0.000 0.216 123 A C 2.375 179.965 177.584 0.010 0.000 1.186 123 A CA 1.783 53.825 52.037 0.008 0.000 0.620 123 A CB -0.420 18.580 19.000 0.001 0.000 0.822 123 A HN 0.322 nan 8.150 nan 0.000 0.443 124 K N -1.135 119.269 120.400 0.007 0.000 2.032 124 K HA -0.192 4.149 4.320 0.036 0.000 0.209 124 K C 2.389 178.996 176.600 0.011 0.000 1.048 124 K CA 1.658 57.949 56.287 0.007 0.000 0.927 124 K CB -0.155 32.347 32.500 0.004 0.000 0.712 124 K HN 0.312 nan 8.250 nan 0.000 0.441 125 R N 0.897 121.404 120.500 0.012 0.000 2.075 125 R HA -0.033 4.328 4.340 0.036 0.000 0.232 125 R C 2.085 178.398 176.300 0.022 0.000 1.126 125 R CA 1.472 57.581 56.100 0.015 0.000 0.963 125 R CB -0.267 30.041 30.300 0.012 0.000 0.858 125 R HN 0.088 nan 8.270 nan 0.000 0.435 126 M N 0.498 120.114 119.600 0.026 0.000 2.117 126 M HA -0.123 4.379 4.480 0.036 0.000 0.262 126 M C 2.056 178.382 176.300 0.043 0.000 1.065 126 M CA 1.661 56.983 55.300 0.037 0.000 1.114 126 M CB -1.057 31.566 32.600 0.038 0.000 1.361 126 M HN 0.336 nan 8.290 nan 0.000 0.408 127 E N 0.717 120.936 120.200 0.033 0.000 2.118 127 E HA -0.266 4.106 4.350 0.036 0.000 0.195 127 E C 1.925 178.544 176.600 0.032 0.000 0.992 127 E CA 1.625 58.044 56.400 0.031 0.000 0.804 127 E CB 0.060 29.771 29.700 0.018 0.000 0.741 127 E HN 0.480 nan 8.360 nan 0.000 0.458 128 K N 0.888 121.305 120.400 0.027 0.000 2.296 128 K HA -0.057 4.285 4.320 0.036 0.000 0.200 128 K C 1.913 178.531 176.600 0.031 0.000 1.048 128 K CA 1.126 57.427 56.287 0.023 0.000 0.966 128 K CB -0.166 32.343 32.500 0.015 0.000 0.754 128 K HN 0.332 nan 8.250 nan 0.000 0.466 129 I N -4.040 116.556 120.570 0.042 0.000 3.883 129 I HA 0.472 4.664 4.170 0.036 0.000 0.326 129 I C 0.768 176.944 176.117 0.098 0.000 1.283 129 I CA 0.153 61.486 61.300 0.055 0.000 1.161 129 I CB 0.688 38.714 38.000 0.043 0.000 1.012 129 I HN 0.201 nan 8.210 nan 0.000 0.421 130 G N 1.459 110.322 108.800 0.105 0.000 2.143 130 G HA2 -0.077 3.905 3.960 0.036 0.000 0.175 130 G HA3 -0.077 3.905 3.960 0.036 0.000 0.175 130 G C 0.351 175.400 174.900 0.248 0.000 1.004 130 G CA -0.260 44.931 45.100 0.153 0.000 0.671 130 G HN 0.811 nan 8.290 nan 0.000 0.512 131 A N -0.026 122.892 122.820 0.164 0.000 2.511 131 A HA 0.523 4.865 4.320 0.036 0.000 0.242 131 A C 1.030 178.688 177.584 0.123 0.000 1.069 131 A CA 1.186 53.311 52.037 0.146 0.000 0.763 131 A CB 0.192 19.243 19.000 0.085 0.000 1.001 131 A HN 0.339 nan 8.150 nan 0.000 0.498 132 D N 0.632 121.113 120.400 0.134 0.000 2.234 132 D HA 0.380 5.042 4.640 0.036 0.000 0.205 132 D C 0.598 176.934 176.300 0.059 0.000 0.962 132 D CA 1.774 55.829 54.000 0.092 0.000 0.855 132 D CB 0.164 41.026 40.800 0.104 0.000 0.951 132 D HN 0.847 nan 8.370 nan 0.000 0.500 133 A N -0.453 122.403 122.820 0.059 0.000 2.544 133 A HA 0.565 4.906 4.320 0.036 0.000 0.291 133 A C -1.529 176.085 177.584 0.050 0.000 1.055 133 A CA -0.810 51.256 52.037 0.048 0.000 0.651 133 A CB 0.728 19.766 19.000 0.064 0.000 1.296 133 A HN 0.162 nan 8.150 nan 0.000 0.431 134 V N -1.602 118.333 119.914 0.035 0.000 3.102 134 V HA 0.887 5.029 4.120 0.036 0.000 0.312 134 V C -0.658 175.453 176.094 0.027 0.000 1.135 134 V CA -0.889 61.431 62.300 0.034 0.000 1.022 134 V CB 1.701 33.536 31.823 0.020 0.000 1.056 134 V HN 0.808 nan 8.190 nan 0.000 0.436 135 I N 2.264 122.855 120.570 0.036 0.000 2.354 135 I HA 0.706 4.897 4.170 0.036 0.000 0.292 135 I C 0.529 176.647 176.117 0.002 0.000 0.989 135 I CA -0.597 60.715 61.300 0.021 0.000 1.188 135 I CB 1.771 39.810 38.000 0.064 0.000 1.342 135 I HN 0.925 nan 8.210 nan 0.000 0.457 136 A N 6.183 128.990 122.820 -0.022 0.000 2.316 136 A HA 0.354 4.696 4.320 0.036 0.000 0.311 136 A C -0.131 177.442 177.584 -0.018 0.000 1.339 136 A CA -0.313 51.711 52.037 -0.022 0.000 0.960 136 A CB 0.118 19.097 19.000 -0.035 0.000 1.152 136 A HN 0.742 nan 8.150 nan 0.000 0.547 137 E N 2.813 123.007 120.200 -0.011 0.000 2.133 137 E HA 0.466 4.838 4.350 0.036 0.000 0.274 137 E C 0.454 177.044 176.600 -0.017 0.000 0.930 137 E CA -0.443 55.952 56.400 -0.008 0.000 0.770 137 E CB 1.190 30.890 29.700 -0.001 0.000 1.104 137 E HN 0.752 nan 8.360 nan 0.000 0.403 138 G N 2.795 111.587 108.800 -0.013 0.000 2.503 138 G HA2 0.187 4.169 3.960 0.036 0.000 0.257 138 G HA3 0.187 4.169 3.960 0.036 0.000 0.257 138 G C 0.867 175.757 174.900 -0.016 0.000 1.214 138 G CA -0.455 44.636 45.100 -0.014 0.000 0.839 138 G HN 0.727 nan 8.290 nan 0.000 0.559 139 M N 0.311 119.899 119.600 -0.019 0.000 2.539 139 M HA -0.035 4.467 4.480 0.036 0.000 0.261 139 M C 1.820 178.116 176.300 -0.008 0.000 1.069 139 M CA 1.861 57.149 55.300 -0.020 0.000 1.081 139 M CB -0.370 32.219 32.600 -0.019 0.000 1.412 139 M HN 0.591 nan 8.290 nan 0.000 0.482 140 E N 1.534 121.733 120.200 -0.002 0.000 2.347 140 E HA 0.089 4.461 4.350 0.036 0.000 0.196 140 E C 0.800 177.407 176.600 0.011 0.000 1.008 140 E CA 0.707 57.109 56.400 0.004 0.000 0.852 140 E CB -0.741 28.962 29.700 0.004 0.000 0.783 140 E HN 0.627 nan 8.360 nan 0.000 0.505 141 A N 1.772 124.599 122.820 0.012 0.000 2.492 141 A HA 0.369 4.711 4.320 0.036 0.000 0.236 141 A C 0.852 178.455 177.584 0.033 0.000 1.078 141 A CA 0.400 52.452 52.037 0.025 0.000 0.773 141 A CB 0.059 19.073 19.000 0.023 0.000 1.023 141 A HN 0.278 nan 8.150 nan 0.000 0.504 142 G N -0.730 108.101 108.800 0.052 0.000 2.569 142 G HA2 0.590 4.572 3.960 0.036 0.000 0.249 142 G HA3 0.590 4.572 3.960 0.036 0.000 0.249 142 G C 0.823 175.768 174.900 0.075 0.000 1.216 142 G CA 0.549 45.689 45.100 0.067 0.000 0.845 142 G HN 2.338 nan 8.290 nan 0.000 0.568 143 G N -0.056 108.797 108.800 0.087 0.000 2.542 143 G HA2 -0.132 3.850 3.960 0.036 0.000 0.235 143 G HA3 -0.132 3.850 3.960 0.036 0.000 0.235 143 G C 0.005 174.977 174.900 0.120 0.000 1.286 143 G CA 0.459 45.624 45.100 0.110 0.000 0.904 143 G HN 1.573 nan 8.290 nan 0.000 0.577 144 H N 1.071 120.159 119.070 0.031 0.000 2.742 144 H HA 0.614 5.189 4.556 0.031 0.000 0.302 144 H C 0.783 176.123 175.328 0.019 0.000 1.069 144 H CA 0.170 56.230 56.048 0.019 0.000 1.446 144 H CB -0.089 29.671 29.762 -0.003 0.000 1.462 144 H HN 0.832 nan 8.280 nan 0.000 0.499 145 I N 2.436 122.811 120.570 -0.324 0.000 2.740 145 I HA 0.747 4.939 4.170 0.036 0.000 0.303 145 I C 0.525 176.484 176.117 -0.262 0.000 1.044 145 I CA -1.138 60.016 61.300 -0.244 0.000 1.064 145 I CB 2.232 40.184 38.000 -0.081 0.000 1.249 145 I HN 0.623 nan 8.210 nan 0.000 0.433 146 G N 2.802 111.501 108.800 -0.168 0.000 2.531 146 G HA2 0.372 4.354 3.960 0.036 0.000 0.253 146 G HA3 0.372 4.354 3.960 0.036 0.000 0.253 146 G C 0.210 175.079 174.900 -0.052 0.000 1.439 146 G CA -0.559 44.481 45.100 -0.099 0.000 1.056 146 G HN 0.766 nan 8.290 nan 0.000 0.555 147 K N -1.375 119.007 120.400 -0.030 0.000 2.350 147 K HA 0.264 4.605 4.320 0.036 0.000 0.196 147 K C 0.692 177.284 176.600 -0.013 0.000 1.084 147 K CA -0.129 56.149 56.287 -0.015 0.000 0.967 147 K CB 0.171 32.667 32.500 -0.007 0.000 0.950 147 K HN 0.176 nan 8.250 nan 0.000 0.512 148 L N 2.472 123.686 121.223 -0.015 0.000 2.417 148 L HA 0.086 4.448 4.340 0.036 0.000 0.268 148 L C 0.878 177.740 176.870 -0.014 0.000 1.158 148 L CA -0.443 54.389 54.840 -0.012 0.000 0.819 148 L CB 0.773 42.824 42.059 -0.012 0.000 1.112 148 L HN 0.188 nan 8.230 nan 0.000 0.458 149 T N -2.040 112.508 114.554 -0.010 0.000 2.816 149 T HA 0.123 4.495 4.350 0.036 0.000 0.282 149 T C 1.134 175.828 174.700 -0.011 0.000 0.993 149 T CA -0.518 61.577 62.100 -0.009 0.000 0.994 149 T CB 1.252 70.117 68.868 -0.005 0.000 1.025 149 T HN 0.622 nan 8.240 nan 0.000 0.529 150 T N 1.525 116.073 114.554 -0.010 0.000 2.684 150 T HA -0.121 4.251 4.350 0.036 0.000 0.267 150 T C 2.150 176.842 174.700 -0.014 0.000 1.036 150 T CA 1.264 63.356 62.100 -0.013 0.000 1.148 150 T CB -0.348 68.515 68.868 -0.009 0.000 0.863 150 T HN 0.455 nan 8.240 nan 0.000 0.436 151 M N 1.622 121.216 119.600 -0.010 0.000 2.089 151 M HA -0.134 4.368 4.480 0.036 0.000 0.257 151 M C 2.688 178.980 176.300 -0.013 0.000 1.071 151 M CA 2.192 57.486 55.300 -0.010 0.000 1.096 151 M CB -1.631 30.966 32.600 -0.005 0.000 1.330 151 M HN 0.536 nan 8.290 nan 0.000 0.403 152 T N -2.542 112.005 114.554 -0.011 0.000 3.031 152 T HA 0.022 4.394 4.350 0.036 0.000 0.254 152 T C 1.754 176.445 174.700 -0.014 0.000 1.060 152 T CA 0.346 62.439 62.100 -0.011 0.000 1.135 152 T CB -0.434 68.429 68.868 -0.008 0.000 0.896 152 T HN 0.215 nan 8.240 nan 0.000 0.472 153 L N 1.742 122.956 121.223 -0.016 0.000 2.072 153 L HA 0.181 4.543 4.340 0.036 0.000 0.205 153 L C 2.528 179.383 176.870 -0.024 0.000 1.079 153 L CA 1.323 56.152 54.840 -0.018 0.000 0.752 153 L CB -0.624 41.424 42.059 -0.018 0.000 0.906 153 L HN 0.160 nan 8.230 nan 0.000 0.436 154 V N -0.328 119.569 119.914 -0.029 0.000 2.358 154 V HA -0.192 3.950 4.120 0.036 0.000 0.246 154 V C 2.802 178.872 176.094 -0.041 0.000 1.047 154 V CA 1.381 63.656 62.300 -0.041 0.000 1.035 154 V CB -0.838 30.955 31.823 -0.049 0.000 0.658 154 V HN 0.397 nan 8.190 nan 0.000 0.452 155 R N 0.373 120.853 120.500 -0.033 0.000 2.097 155 R HA -0.201 4.160 4.340 0.036 0.000 0.236 155 R C 2.327 178.611 176.300 -0.027 0.000 1.135 155 R CA 2.062 58.144 56.100 -0.030 0.000 0.934 155 R CB -0.658 29.629 30.300 -0.023 0.000 0.846 155 R HN 0.618 nan 8.270 nan 0.000 0.431 156 Q N -0.447 119.340 119.800 -0.021 0.000 2.297 156 Q HA -0.031 4.331 4.340 0.036 0.000 0.204 156 Q C 2.065 178.054 176.000 -0.018 0.000 0.962 156 Q CA 0.845 56.637 55.803 -0.017 0.000 0.879 156 Q CB 0.246 28.976 28.738 -0.013 0.000 0.947 156 Q HN 0.118 nan 8.270 nan 0.000 0.462 157 V N 0.354 120.255 119.914 -0.022 0.000 2.379 157 V HA -0.137 4.004 4.120 0.036 0.000 0.243 157 V C 2.202 178.279 176.094 -0.028 0.000 1.035 157 V CA 1.516 63.802 62.300 -0.022 0.000 1.035 157 V CB -0.724 31.085 31.823 -0.023 0.000 0.673 157 V HN 0.339 nan 8.190 nan 0.000 0.457 158 A N -0.228 122.569 122.820 -0.038 0.000 1.948 158 A HA -0.275 4.067 4.320 0.036 0.000 0.220 158 A C 2.371 179.935 177.584 -0.033 0.000 1.177 158 A CA 2.718 54.728 52.037 -0.045 0.000 0.636 158 A CB -0.981 17.984 19.000 -0.058 0.000 0.815 158 A HN 0.488 nan 8.150 nan 0.000 0.449 159 T N -0.343 114.195 114.554 -0.028 0.000 2.821 159 T HA 0.081 4.453 4.350 0.036 0.000 0.267 159 T C 2.072 176.762 174.700 -0.017 0.000 1.046 159 T CA 1.398 63.485 62.100 -0.021 0.000 1.139 159 T CB -0.266 68.591 68.868 -0.019 0.000 0.871 159 T HN 0.588 nan 8.240 nan 0.000 0.454 160 A N 0.856 123.667 122.820 -0.015 0.000 2.072 160 A HA 0.348 4.690 4.320 0.036 0.000 0.216 160 A C 1.051 178.630 177.584 -0.009 0.000 1.156 160 A CA 0.198 52.229 52.037 -0.011 0.000 0.701 160 A CB -0.435 18.560 19.000 -0.008 0.000 0.816 160 A HN 0.692 nan 8.150 nan 0.000 0.458 161 I N -4.171 116.392 120.570 -0.012 0.000 2.785 161 I HA 0.564 4.756 4.170 0.036 0.000 0.302 161 I C 0.637 176.746 176.117 -0.013 0.000 1.069 161 I CA -0.227 61.067 61.300 -0.010 0.000 1.045 161 I CB 2.280 40.276 38.000 -0.007 0.000 1.236 161 I HN -0.033 nan 8.210 nan 0.000 0.429 162 S N 4.021 119.716 115.700 -0.009 0.000 2.517 162 S HA 0.267 4.759 4.470 0.036 0.000 0.214 162 S C 0.774 175.368 174.600 -0.010 0.000 0.991 162 S CA -0.372 57.822 58.200 -0.010 0.000 0.906 162 S CB -0.592 62.604 63.200 -0.007 0.000 0.789 162 S HN 0.681 nan 8.310 nan 0.000 0.513 163 I N 0.399 120.965 120.570 -0.006 0.000 2.779 163 I HA 0.439 4.630 4.170 0.036 0.000 0.285 163 I C -2.634 173.475 176.117 -0.014 0.000 1.134 163 I CA -2.441 58.857 61.300 -0.003 0.000 1.398 163 I CB -0.108 37.898 38.000 0.009 0.000 1.404 163 I HN -0.158 nan 8.210 nan 0.000 0.587 164 P HA 0.095 nan 4.420 nan 0.000 0.268 164 P C -0.583 176.689 177.300 -0.048 0.000 1.204 164 P CA -0.044 63.034 63.100 -0.037 0.000 0.768 164 P CB 0.979 32.664 31.700 -0.025 0.000 0.842 165 V N 4.846 124.707 119.914 -0.089 0.000 2.547 165 V HA 0.365 4.507 4.120 0.036 0.000 0.299 165 V C 0.543 176.534 176.094 -0.171 0.000 1.040 165 V CA -0.572 61.667 62.300 -0.101 0.000 0.913 165 V CB 1.460 33.227 31.823 -0.095 0.000 0.992 165 V HN 0.338 nan 8.190 nan 0.000 0.449 166 I N 3.267 123.739 120.570 -0.163 0.000 2.404 166 I HA 0.670 4.862 4.170 0.036 0.000 0.293 166 I C 0.419 176.429 176.117 -0.178 0.000 0.992 166 I CA -0.227 60.922 61.300 -0.253 0.000 1.149 166 I CB 1.813 39.606 38.000 -0.346 0.000 1.315 166 I HN 0.685 nan 8.210 nan 0.000 0.446 167 A N 5.059 127.767 122.820 -0.186 0.000 2.301 167 A HA 0.890 5.232 4.320 0.036 0.000 0.298 167 A C -0.231 177.313 177.584 -0.068 0.000 1.185 167 A CA -0.296 51.676 52.037 -0.109 0.000 0.830 167 A CB 0.510 19.451 19.000 -0.098 0.000 1.112 167 A HN 0.821 nan 8.150 nan 0.000 0.508 168 A N 1.504 124.304 122.820 -0.033 0.000 2.435 168 A HA 0.909 5.251 4.320 0.036 0.000 0.304 168 A C 0.248 177.836 177.584 0.006 0.000 1.064 168 A CA -0.157 51.880 52.037 -0.000 0.000 0.727 168 A CB 1.187 20.198 19.000 0.019 0.000 1.284 168 A HN 2.774 nan 8.150 nan 0.000 0.415 169 G N -0.172 108.640 108.800 0.021 0.000 3.251 169 G HA2 0.499 4.481 3.960 0.036 0.000 0.680 169 G HA3 0.499 4.481 3.960 0.036 0.000 0.680 169 G C 1.045 175.954 174.900 0.014 0.000 1.129 169 G CA 0.667 45.778 45.100 0.018 0.000 0.994 169 G HN 2.876 nan 8.290 nan 0.000 0.450 170 G N -0.024 108.787 108.800 0.018 0.000 2.131 170 G HA2 -0.046 3.936 3.960 0.036 0.000 0.201 170 G HA3 -0.046 3.936 3.960 0.036 0.000 0.201 170 G C 0.178 175.083 174.900 0.009 0.000 1.000 170 G CA 0.286 45.393 45.100 0.012 0.000 0.680 170 G HN 1.610 nan 8.290 nan 0.000 0.514 171 I N 0.527 121.104 120.570 0.012 0.000 2.382 171 I HA 0.631 4.822 4.170 0.036 0.000 0.285 171 I C 0.809 176.919 176.117 -0.011 0.000 1.007 171 I CA 0.041 61.345 61.300 0.007 0.000 1.142 171 I CB 1.832 39.844 38.000 0.020 0.000 1.289 171 I HN 0.206 nan 8.210 nan 0.000 0.453 172 A N 4.419 127.224 122.820 -0.025 0.000 2.628 172 A HA 0.369 4.711 4.320 0.036 0.000 0.267 172 A C -0.262 177.285 177.584 -0.062 0.000 1.159 172 A CA -0.081 51.923 52.037 -0.056 0.000 0.972 172 A CB -0.016 18.956 19.000 -0.046 0.000 1.211 172 A HN 0.688 nan 8.150 nan 0.000 0.576 173 D N -3.862 116.513 120.400 -0.043 0.000 2.692 173 D HA 0.353 5.015 4.640 0.036 0.000 0.303 173 D C 1.006 177.286 176.300 -0.033 0.000 1.278 173 D CA 0.229 54.205 54.000 -0.040 0.000 0.852 173 D CB 0.410 41.191 40.800 -0.032 0.000 1.375 173 D HN -0.032 nan 8.370 nan 0.000 0.453 174 G N -0.399 108.379 108.800 -0.038 0.000 2.432 174 G HA2 -0.224 3.758 3.960 0.036 0.000 0.219 174 G HA3 -0.224 3.758 3.960 0.036 0.000 0.219 174 G C 1.003 175.875 174.900 -0.047 0.000 1.135 174 G CA 0.964 46.032 45.100 -0.053 0.000 0.767 174 G HN 0.513 nan 8.290 nan 0.000 0.550 175 E N 0.354 120.536 120.200 -0.030 0.000 2.110 175 E HA 0.014 4.385 4.350 0.036 0.000 0.193 175 E C 2.674 179.269 176.600 -0.009 0.000 0.988 175 E CA 1.029 57.418 56.400 -0.019 0.000 0.804 175 E CB -0.564 29.131 29.700 -0.010 0.000 0.745 175 E HN 0.337 nan 8.360 nan 0.000 0.458 176 G N 0.553 109.349 108.800 -0.006 0.000 2.402 176 G HA2 -0.212 3.770 3.960 0.036 0.000 0.216 176 G HA3 -0.212 3.770 3.960 0.036 0.000 0.216 176 G C 1.672 176.586 174.900 0.023 0.000 1.162 176 G CA 0.811 45.914 45.100 0.005 0.000 0.777 176 G HN 0.385 nan 8.290 nan 0.000 0.539 177 A N 1.128 123.960 122.820 0.021 0.000 1.930 177 A HA 0.315 4.656 4.320 0.036 0.000 0.217 177 A C 2.792 180.436 177.584 0.100 0.000 1.175 177 A CA 2.123 54.200 52.037 0.066 0.000 0.627 177 A CB -0.714 18.306 19.000 0.032 0.000 0.815 177 A HN 0.732 nan 8.150 nan 0.000 0.443 178 A N 0.003 122.825 122.820 0.003 0.000 1.902 178 A HA 0.154 4.496 4.320 0.036 0.000 0.217 178 A C 2.509 180.130 177.584 0.062 0.000 1.181 178 A CA 2.051 54.081 52.037 -0.013 0.000 0.623 178 A CB -1.059 17.900 19.000 -0.068 0.000 0.818 178 A HN 1.081 nan 8.150 nan 0.000 0.443 179 A N -0.423 122.420 122.820 0.039 0.000 1.917 179 A HA 0.037 4.379 4.320 0.036 0.000 0.219 179 A C 2.406 180.018 177.584 0.047 0.000 1.182 179 A CA 2.127 54.182 52.037 0.031 0.000 0.633 179 A CB -1.410 17.599 19.000 0.016 0.000 0.819 179 A HN 0.750 nan 8.150 nan 0.000 0.448 180 G N -1.483 107.361 108.800 0.073 0.000 2.404 180 G HA2 -0.144 3.838 3.960 0.036 0.000 0.215 180 G HA3 -0.144 3.838 3.960 0.036 0.000 0.215 180 G C 1.347 176.259 174.900 0.021 0.000 1.174 180 G CA 1.002 46.126 45.100 0.039 0.000 0.780 180 G HN 0.400 nan 8.290 nan 0.000 0.537 181 F N 0.687 120.604 119.950 -0.055 0.000 2.120 181 F HA -0.086 4.466 4.527 0.042 0.000 0.300 181 F C 2.900 178.664 175.800 -0.059 0.000 1.095 181 F CA 1.196 59.162 58.000 -0.056 0.000 1.249 181 F CB -0.127 38.838 39.000 -0.057 0.000 0.995 181 F HN 0.017 nan 8.300 nan 0.000 0.480 182 M N -0.707 118.957 119.600 0.106 0.000 2.213 182 M HA -0.156 4.345 4.480 0.036 0.000 0.263 182 M C 2.113 178.403 176.300 -0.018 0.000 1.062 182 M CA 1.443 56.753 55.300 0.017 0.000 1.105 182 M CB -1.337 31.253 32.600 -0.016 0.000 1.385 182 M HN 0.186 nan 8.290 nan 0.000 0.417 183 L N -0.990 120.219 121.223 -0.023 0.000 2.610 183 L HA 0.086 4.448 4.340 0.036 0.000 0.232 183 L C 1.432 178.268 176.870 -0.058 0.000 1.149 183 L CA 0.541 55.357 54.840 -0.040 0.000 0.872 183 L CB -0.339 41.697 42.059 -0.037 0.000 0.992 183 L HN 0.581 nan 8.230 nan 0.000 0.447 184 G N -1.011 107.744 108.800 -0.074 0.000 2.227 184 G HA2 -0.133 3.848 3.960 0.036 0.000 0.168 184 G HA3 -0.133 3.848 3.960 0.036 0.000 0.168 184 G C 0.282 175.085 174.900 -0.161 0.000 1.006 184 G CA -0.241 44.803 45.100 -0.093 0.000 0.684 184 G HN 0.378 nan 8.290 nan 0.000 0.489 185 A N 0.075 122.750 122.820 -0.241 0.000 2.351 185 A HA 0.756 5.098 4.320 0.036 0.000 0.257 185 A C 0.742 177.901 177.584 -0.708 0.000 1.087 185 A CA 0.673 52.472 52.037 -0.396 0.000 0.798 185 A CB 0.507 19.273 19.000 -0.390 0.000 1.033 185 A HN 0.340 nan 8.150 nan 0.000 0.488 186 E N -0.318 119.500 120.200 -0.636 0.000 2.562 186 E HA 0.438 4.810 4.350 0.036 0.000 0.214 186 E C -0.001 176.244 176.600 -0.591 0.000 0.979 186 E CA 0.525 56.548 56.400 -0.629 0.000 1.002 186 E CB 0.852 30.409 29.700 -0.240 0.000 1.048 186 E HN 0.810 nan 8.360 nan 0.000 0.488 187 A N 0.464 122.904 122.820 -0.633 0.000 2.610 187 A HA 0.604 4.946 4.320 0.036 0.000 0.291 187 A C -1.243 176.126 177.584 -0.357 0.000 1.086 187 A CA -0.770 51.041 52.037 -0.378 0.000 0.677 187 A CB 1.172 19.923 19.000 -0.416 0.000 1.278 187 A HN 0.092 nan 8.150 nan 0.000 0.414 188 V N -1.470 118.341 119.914 -0.172 0.000 2.815 188 V HA 0.850 4.992 4.120 0.036 0.000 0.314 188 V C -0.469 175.531 176.094 -0.157 0.000 1.064 188 V CA -0.623 61.604 62.300 -0.121 0.000 0.952 188 V CB 1.477 33.330 31.823 0.050 0.000 1.020 188 V HN 1.097 nan 8.190 nan 0.000 0.439 189 Q N 2.171 121.928 119.800 -0.071 0.000 2.333 189 Q HA 0.708 5.070 4.340 0.036 0.000 0.265 189 Q C -1.681 174.398 176.000 0.133 0.000 0.989 189 Q CA -0.567 55.277 55.803 0.068 0.000 0.842 189 Q CB 2.035 30.828 28.738 0.093 0.000 1.262 189 Q HN 0.836 nan 8.270 nan 0.000 0.451 190 V N 4.092 124.149 119.914 0.239 0.000 2.417 190 V HA 0.555 4.696 4.120 0.036 0.000 0.291 190 V C 0.535 176.827 176.094 0.329 0.000 1.024 190 V CA -0.040 62.405 62.300 0.241 0.000 0.861 190 V CB 1.222 33.169 31.823 0.208 0.000 0.985 190 V HN 1.013 nan 8.190 nan 0.000 0.436 191 G N 2.356 111.282 108.800 0.211 0.000 2.687 191 G HA2 0.013 3.995 3.960 0.036 0.000 0.222 191 G HA3 0.013 3.995 3.960 0.036 0.000 0.222 191 G C 1.308 176.323 174.900 0.191 0.000 1.445 191 G CA 1.049 46.275 45.100 0.210 0.000 0.836 191 G HN 0.553 nan 8.290 nan 0.000 0.598 192 T N 0.731 115.362 114.554 0.128 0.000 2.620 192 T HA -0.236 4.136 4.350 0.036 0.000 0.267 192 T C 2.313 177.063 174.700 0.084 0.000 1.044 192 T CA 1.895 64.060 62.100 0.109 0.000 1.161 192 T CB -0.210 68.700 68.868 0.070 0.000 0.862 192 T HN 0.253 nan 8.240 nan 0.000 0.438 193 R N -0.256 120.249 120.500 0.008 0.000 2.120 193 R HA -0.010 4.352 4.340 0.036 0.000 0.234 193 R C 2.125 178.368 176.300 -0.095 0.000 1.123 193 R CA 1.277 57.325 56.100 -0.086 0.000 0.975 193 R CB -0.394 29.780 30.300 -0.210 0.000 0.866 193 R HN 0.436 nan 8.270 nan 0.000 0.446 194 F N -0.359 119.627 119.950 0.061 0.000 2.451 194 F HA -0.133 4.415 4.527 0.035 0.000 0.299 194 F C 2.081 177.914 175.800 0.056 0.000 1.101 194 F CA 0.326 58.360 58.000 0.057 0.000 1.436 194 F CB 0.181 39.216 39.000 0.059 0.000 1.074 194 F HN -0.128 nan 8.300 nan 0.000 0.553 195 V N -0.168 119.880 119.914 0.224 0.000 2.407 195 V HA -0.254 3.888 4.120 0.036 0.000 0.248 195 V C 2.178 178.357 176.094 0.141 0.000 1.055 195 V CA 1.803 64.204 62.300 0.169 0.000 1.049 195 V CB -0.712 31.235 31.823 0.207 0.000 0.662 195 V HN 0.377 nan 8.190 nan 0.000 0.455 196 V N -1.343 118.645 119.914 0.124 0.000 3.646 196 V HA 0.494 4.636 4.120 0.036 0.000 0.277 196 V C 1.090 177.231 176.094 0.079 0.000 1.274 196 V CA -0.065 62.291 62.300 0.093 0.000 1.164 196 V CB -1.157 30.707 31.823 0.068 0.000 0.926 196 V HN 0.313 nan 8.190 nan 0.000 0.442 197 A N 1.175 124.061 122.820 0.111 0.000 2.520 197 A HA 0.256 4.598 4.320 0.036 0.000 0.235 197 A C 1.530 179.162 177.584 0.081 0.000 1.065 197 A CA 0.078 52.187 52.037 0.119 0.000 0.764 197 A CB 0.207 19.338 19.000 0.219 0.000 1.002 197 A HN 0.383 nan 8.150 nan 0.000 0.502 198 K N 1.294 121.733 120.400 0.065 0.000 2.152 198 K HA -0.155 4.186 4.320 0.036 0.000 0.206 198 K C 1.240 177.860 176.600 0.034 0.000 1.048 198 K CA 2.051 58.363 56.287 0.041 0.000 0.933 198 K CB -0.110 32.411 32.500 0.034 0.000 0.721 198 K HN 0.815 nan 8.250 nan 0.000 0.447 199 E N 0.657 120.884 120.200 0.045 0.000 2.481 199 E HA -0.007 4.365 4.350 0.036 0.000 0.195 199 E C 0.472 177.084 176.600 0.021 0.000 1.047 199 E CA -0.084 56.332 56.400 0.026 0.000 0.867 199 E CB 0.291 30.006 29.700 0.025 0.000 0.858 199 E HN 0.034 nan 8.360 nan 0.000 0.513 200 S N 0.960 116.684 115.700 0.040 0.000 2.549 200 S HA 0.044 4.536 4.470 0.036 0.000 0.283 200 S C 0.613 175.216 174.600 0.004 0.000 1.320 200 S CA -0.467 57.752 58.200 0.031 0.000 1.058 200 S CB 0.331 63.568 63.200 0.061 0.000 0.882 200 S HN 0.100 nan 8.310 nan 0.000 0.498 201 N N 2.886 121.579 118.700 -0.011 0.000 2.276 201 N HA 0.199 4.961 4.740 0.036 0.000 0.212 201 N C 0.068 175.552 175.510 -0.044 0.000 1.127 201 N CA 0.099 53.132 53.050 -0.027 0.000 0.834 201 N CB 0.149 38.623 38.487 -0.021 0.000 1.014 201 N HN 0.664 nan 8.380 nan 0.000 0.491 202 A N 0.279 123.068 122.820 -0.051 0.000 2.462 202 A HA 0.041 4.383 4.320 0.036 0.000 0.243 202 A C 0.110 177.688 177.584 -0.010 0.000 1.076 202 A CA -0.167 51.809 52.037 -0.101 0.000 0.773 202 A CB -0.185 18.720 19.000 -0.160 0.000 1.010 202 A HN 0.453 nan 8.150 nan 0.000 0.493 203 H N 2.956 121.993 119.070 -0.056 0.000 3.001 203 H HA 0.143 4.720 4.556 0.036 0.000 0.334 203 H C -1.623 173.749 175.328 0.073 0.000 1.034 203 H CA -0.377 55.678 56.048 0.012 0.000 1.420 203 H CB 0.739 30.515 29.762 0.023 0.000 1.405 203 H HN 0.386 nan 8.280 nan 0.000 0.593 204 P HA -0.252 nan 4.420 nan 0.000 0.218 204 P C 0.832 178.265 177.300 0.222 0.000 1.150 204 P CA 1.473 64.619 63.100 0.077 0.000 0.841 204 P CB 0.269 31.949 31.700 -0.032 0.000 0.784 205 N N -1.951 117.008 118.700 0.432 0.000 2.120 205 N HA -0.179 4.583 4.740 0.036 0.000 0.188 205 N C 1.686 177.308 175.510 0.187 0.000 1.024 205 N CA 1.118 54.312 53.050 0.241 0.000 0.852 205 N CB -1.148 37.417 38.487 0.130 0.000 1.003 205 N HN 0.283 nan 8.380 nan 0.000 0.424 206 Y N 1.742 122.109 120.300 0.111 0.000 2.200 206 Y HA -0.106 4.465 4.550 0.035 0.000 0.290 206 Y C 2.025 177.960 175.900 0.060 0.000 1.137 206 Y CA 1.479 59.620 58.100 0.068 0.000 1.163 206 Y CB 0.163 38.668 38.460 0.075 0.000 0.988 206 Y HN -0.018 nan 8.280 nan 0.000 0.518 207 K N -0.222 120.359 120.400 0.302 0.000 2.097 207 K HA -0.167 4.175 4.320 0.036 0.000 0.205 207 K C 1.934 178.594 176.600 0.101 0.000 1.050 207 K CA 1.326 57.725 56.287 0.187 0.000 0.938 207 K CB -0.121 32.461 32.500 0.137 0.000 0.718 207 K HN 0.294 nan 8.250 nan 0.000 0.442 208 E N 1.264 121.518 120.200 0.090 0.000 2.077 208 E HA -0.162 4.210 4.350 0.036 0.000 0.193 208 E C 1.834 178.444 176.600 0.018 0.000 0.989 208 E CA 1.166 57.597 56.400 0.051 0.000 0.800 208 E CB 0.084 29.818 29.700 0.055 0.000 0.746 208 E HN 0.242 nan 8.360 nan 0.000 0.452 209 K N 0.251 120.645 120.400 -0.009 0.000 2.211 209 K HA -0.046 4.296 4.320 0.036 0.000 0.203 209 K C 2.290 178.854 176.600 -0.060 0.000 1.050 209 K CA 0.534 56.786 56.287 -0.058 0.000 0.945 209 K CB -0.062 32.361 32.500 -0.127 0.000 0.732 209 K HN 0.179 nan 8.250 nan 0.000 0.451 210 I N 1.098 121.642 120.570 -0.044 0.000 2.163 210 I HA -0.272 3.919 4.170 0.036 0.000 0.240 210 I C 2.235 178.351 176.117 -0.001 0.000 1.081 210 I CA 1.095 62.385 61.300 -0.017 0.000 1.353 210 I CB -0.266 37.752 38.000 0.030 0.000 1.054 210 I HN 0.057 nan 8.210 nan 0.000 0.407 211 L N 0.348 121.578 121.223 0.012 0.000 2.187 211 L HA -0.213 4.149 4.340 0.036 0.000 0.213 211 L C 2.070 178.942 176.870 0.004 0.000 1.100 211 L CA 1.494 56.341 54.840 0.012 0.000 0.765 211 L CB -0.412 41.659 42.059 0.020 0.000 0.904 211 L HN 0.197 nan 8.230 nan 0.000 0.437 212 K N -0.460 119.940 120.400 -0.000 0.000 2.374 212 K HA 0.232 4.574 4.320 0.036 0.000 0.196 212 K C 0.702 177.297 176.600 -0.008 0.000 1.023 212 K CA -0.165 56.120 56.287 -0.003 0.000 1.103 212 K CB 0.471 32.970 32.500 -0.002 0.000 0.848 212 K HN 0.167 nan 8.250 nan 0.000 0.528 213 A N 1.578 124.390 122.820 -0.013 0.000 2.425 213 A HA 0.247 4.589 4.320 0.036 0.000 0.242 213 A C -0.103 177.475 177.584 -0.009 0.000 1.077 213 A CA -0.056 51.972 52.037 -0.015 0.000 0.781 213 A CB 0.314 19.300 19.000 -0.023 0.000 1.020 213 A HN 0.219 nan 8.150 nan 0.000 0.494 214 R N 0.218 120.714 120.500 -0.008 0.000 2.607 214 R HA 0.275 4.637 4.340 0.036 0.000 0.261 214 R C 0.772 177.069 176.300 -0.004 0.000 1.051 214 R CA -0.180 55.917 56.100 -0.005 0.000 1.110 214 R CB 0.469 30.767 30.300 -0.003 0.000 1.158 214 R HN 0.849 nan 8.270 nan 0.000 0.543 215 D N 1.419 121.818 120.400 -0.002 0.000 2.203 215 D HA -0.212 4.450 4.640 0.036 0.000 0.199 215 D C 1.350 177.650 176.300 -0.000 0.000 0.997 215 D CA 1.696 55.696 54.000 -0.001 0.000 0.863 215 D CB -0.286 40.514 40.800 0.000 0.000 0.928 215 D HN 0.663 nan 8.370 nan 0.000 0.458 216 I N -3.285 117.284 120.570 -0.001 0.000 3.883 216 I HA 0.185 4.377 4.170 0.036 0.000 0.326 216 I C 0.412 176.528 176.117 -0.001 0.000 1.283 216 I CA -0.066 61.234 61.300 0.001 0.000 1.161 216 I CB 0.115 38.116 38.000 0.002 0.000 1.012 216 I HN -0.372 nan 8.210 nan 0.000 0.421 217 D N 2.278 122.675 120.400 -0.004 0.000 2.349 217 D HA 0.025 4.687 4.640 0.036 0.000 0.224 217 D C 1.150 177.443 176.300 -0.011 0.000 1.029 217 D CA 0.673 54.668 54.000 -0.008 0.000 0.879 217 D CB 0.231 41.023 40.800 -0.013 0.000 0.906 217 D HN 0.547 nan 8.370 nan 0.000 0.528 218 T N -2.752 111.798 114.554 -0.007 0.000 2.944 218 T HA 0.565 4.936 4.350 0.036 0.000 0.284 218 T C 0.070 174.770 174.700 0.000 0.000 1.010 218 T CA -0.563 61.533 62.100 -0.006 0.000 1.025 218 T CB 2.738 71.604 68.868 -0.004 0.000 1.079 218 T HN -0.142 nan 8.240 nan 0.000 0.516 219 T N 0.481 115.036 114.554 0.001 0.000 2.868 219 T HA 0.575 4.947 4.350 0.036 0.000 0.306 219 T C -1.250 173.454 174.700 0.006 0.000 1.224 219 T CA -0.886 61.219 62.100 0.008 0.000 1.012 219 T CB 0.931 69.808 68.868 0.014 0.000 1.221 219 T HN 0.678 nan 8.240 nan 0.000 0.499 220 I N 3.206 123.783 120.570 0.011 0.000 2.325 220 I HA 0.431 4.623 4.170 0.036 0.000 0.291 220 I C 0.365 176.487 176.117 0.008 0.000 1.019 220 I CA -0.336 60.970 61.300 0.010 0.000 1.302 220 I CB 1.534 39.544 38.000 0.016 0.000 1.401 220 I HN 0.403 nan 8.210 nan 0.000 0.485 221 S N 4.189 119.876 115.700 -0.022 0.000 2.621 221 S HA 0.678 5.170 4.470 0.036 0.000 0.302 221 S C 0.731 175.276 174.600 -0.091 0.000 1.093 221 S CA -0.000 58.163 58.200 -0.061 0.000 1.017 221 S CB 1.833 64.927 63.200 -0.175 0.000 1.077 221 S HN 0.911 nan 8.310 nan 0.000 0.517 222 A N 0.516 123.303 122.820 -0.055 0.000 2.899 222 A HA -0.216 4.126 4.320 0.036 0.000 0.257 222 A C 0.582 178.165 177.584 -0.002 0.000 1.335 222 A CA 1.510 53.536 52.037 -0.018 0.000 0.924 222 A CB -2.534 16.333 19.000 -0.220 0.000 1.105 222 A HN 0.844 nan 8.150 nan 0.000 0.765 228 A N 2.944 125.906 122.820 0.238 0.000 2.561 228 A HA 0.337 4.679 4.320 0.036 0.000 0.251 228 A C 0.071 177.788 177.584 0.222 0.000 1.062 228 A CA 0.319 52.455 52.037 0.165 0.000 0.761 228 A CB -0.020 19.053 19.000 0.120 0.000 0.986 228 A HN 0.324 nan 8.150 nan 0.000 0.510 229 V N 4.402 124.371 119.914 0.091 0.000 2.604 229 V HA 0.426 4.568 4.120 0.036 0.000 0.305 229 V C 0.445 176.557 176.094 0.030 0.000 1.043 229 V CA -0.747 61.600 62.300 0.078 0.000 0.888 229 V CB 1.790 33.632 31.823 0.032 0.000 0.995 229 V HN 1.003 nan 8.190 nan 0.000 0.429 230 R N 3.009 123.532 120.500 0.037 0.000 2.308 230 R HA 0.763 5.125 4.340 0.036 0.000 0.305 230 R C -0.462 175.850 176.300 0.020 0.000 1.053 230 R CA 0.134 56.247 56.100 0.021 0.000 0.957 230 R CB 1.139 31.451 30.300 0.021 0.000 1.022 230 R HN 0.924 nan 8.270 nan 0.000 0.461 231 A N 4.531 127.352 122.820 0.002 0.000 2.610 231 A HA 0.406 4.747 4.320 0.036 0.000 0.291 231 A C -1.027 176.541 177.584 -0.026 0.000 1.086 231 A CA -0.862 51.169 52.037 -0.010 0.000 0.677 231 A CB 0.943 19.933 19.000 -0.017 0.000 1.278 231 A HN 0.715 nan 8.150 nan 0.000 0.414 232 I N 1.624 122.162 120.570 -0.054 0.000 2.496 232 I HA 0.106 4.298 4.170 0.036 0.000 0.285 232 I C 0.497 176.587 176.117 -0.044 0.000 1.080 232 I CA 0.002 61.268 61.300 -0.058 0.000 1.404 232 I CB 0.871 38.815 38.000 -0.095 0.000 1.403 232 I HN 0.552 nan 8.210 nan 0.000 0.539 233 K N 6.131 126.516 120.400 -0.025 0.000 2.484 233 K HA 0.025 4.367 4.320 0.036 0.000 0.280 233 K C -0.196 176.396 176.600 -0.014 0.000 1.013 233 K CA 0.259 56.539 56.287 -0.011 0.000 1.029 233 K CB 0.185 32.684 32.500 -0.002 0.000 0.902 233 K HN 0.696 nan 8.250 nan 0.000 0.481 234 N N 0.457 119.156 118.700 -0.001 0.000 3.449 234 N HA -0.044 4.717 4.740 0.036 0.000 0.312 234 N C 0.198 175.720 175.510 0.019 0.000 1.557 234 N CA -0.648 52.402 53.050 0.000 0.000 0.864 234 N CB 0.173 38.651 38.487 -0.015 0.000 1.799 234 N HN 0.257 nan 8.380 nan 0.000 0.554 235 Q N -0.531 119.280 119.800 0.018 0.000 2.170 235 Q HA 0.102 4.463 4.340 0.036 0.000 0.203 235 Q C 1.596 177.629 176.000 0.054 0.000 0.976 235 Q CA 1.511 57.332 55.803 0.029 0.000 0.858 235 Q CB -0.536 28.213 28.738 0.019 0.000 0.907 235 Q HN 0.590 nan 8.270 nan 0.000 0.433 236 L N -0.127 121.133 121.223 0.062 0.000 2.027 236 L HA -0.127 4.235 4.340 0.036 0.000 0.206 236 L C 2.185 179.149 176.870 0.157 0.000 1.074 236 L CA 2.574 57.481 54.840 0.111 0.000 0.745 236 L CB -1.259 40.856 42.059 0.093 0.000 0.898 236 L HN 0.469 nan 8.230 nan 0.000 0.433 237 T N -2.941 111.671 114.554 0.097 0.000 2.746 237 T HA -0.209 4.163 4.350 0.036 0.000 0.267 237 T C 2.069 176.849 174.700 0.134 0.000 1.039 237 T CA 1.327 63.488 62.100 0.102 0.000 1.142 237 T CB -0.525 68.369 68.868 0.042 0.000 0.866 237 T HN 0.361 nan 8.240 nan 0.000 0.444 238 R N 1.177 121.734 120.500 0.095 0.000 2.073 238 R HA -0.070 4.292 4.340 0.036 0.000 0.234 238 R C 2.321 178.678 176.300 0.095 0.000 1.134 238 R CA 1.852 58.000 56.100 0.081 0.000 0.952 238 R CB -0.424 29.906 30.300 0.049 0.000 0.850 238 R HN 0.416 nan 8.270 nan 0.000 0.433 239 D N -0.221 120.238 120.400 0.099 0.000 2.178 239 D HA -0.137 4.525 4.640 0.036 0.000 0.202 239 D C 1.503 177.863 176.300 0.100 0.000 0.974 239 D CA 0.940 54.984 54.000 0.073 0.000 0.841 239 D CB -0.156 40.673 40.800 0.049 0.000 0.953 239 D HN 0.071 nan 8.370 nan 0.000 0.478 240 F N 1.297 121.289 119.950 0.069 0.000 2.206 240 F HA -0.046 4.503 4.527 0.037 0.000 0.298 240 F C 2.310 178.204 175.800 0.157 0.000 1.090 240 F CA 1.104 59.186 58.000 0.137 0.000 1.323 240 F CB 0.106 39.188 39.000 0.137 0.000 1.028 240 F HN -0.107 nan 8.300 nan 0.000 0.492 241 E N -0.100 120.294 120.200 0.323 0.000 2.077 241 E HA -0.243 4.129 4.350 0.036 0.000 0.193 241 E C 2.183 178.872 176.600 0.148 0.000 0.989 241 E CA 1.252 57.784 56.400 0.220 0.000 0.800 241 E CB -0.260 29.527 29.700 0.145 0.000 0.746 241 E HN 0.348 nan 8.360 nan 0.000 0.452 242 L N 0.734 122.017 121.223 0.099 0.000 2.027 242 L HA -0.060 4.302 4.340 0.036 0.000 0.206 242 L C 2.349 179.232 176.870 0.021 0.000 1.074 242 L CA 1.953 56.821 54.840 0.047 0.000 0.745 242 L CB -0.682 41.389 42.059 0.020 0.000 0.898 242 L HN 0.207 nan 8.230 nan 0.000 0.433 243 A N -1.194 121.609 122.820 -0.027 0.000 1.940 243 A HA -0.255 4.087 4.320 0.036 0.000 0.219 243 A C 2.235 179.857 177.584 0.064 0.000 1.176 243 A CA 1.972 53.911 52.037 -0.162 0.000 0.631 243 A CB -0.537 18.163 19.000 -0.500 0.000 0.814 243 A HN 0.558 nan 8.150 nan 0.000 0.446 244 E N -0.708 119.665 120.200 0.290 0.000 2.072 244 E HA -0.140 4.232 4.350 0.036 0.000 0.190 244 E C 2.082 178.779 176.600 0.161 0.000 0.982 244 E CA 0.972 57.563 56.400 0.320 0.000 0.803 244 E CB -0.091 29.745 29.700 0.226 0.000 0.755 244 E HN 0.613 nan 8.360 nan 0.000 0.453 245 K N 0.995 121.461 120.400 0.110 0.000 2.044 245 K HA -0.243 4.099 4.320 0.036 0.000 0.210 245 K C 1.575 178.205 176.600 0.051 0.000 1.049 245 K CA 2.156 58.484 56.287 0.069 0.000 0.927 245 K CB -0.050 32.482 32.500 0.054 0.000 0.713 245 K HN 0.145 nan 8.250 nan 0.000 0.443 246 D N -0.263 120.161 120.400 0.040 0.000 2.249 246 D HA 0.011 4.673 4.640 0.036 0.000 0.205 246 D C 0.757 177.076 176.300 0.033 0.000 0.962 246 D CA 0.520 54.534 54.000 0.024 0.000 0.860 246 D CB -0.150 40.651 40.800 0.002 0.000 0.955 246 D HN 0.259 nan 8.370 nan 0.000 0.505 259 E N 1.805 122.142 120.200 0.230 0.000 2.204 259 E HA -0.212 4.159 4.350 0.036 0.000 0.195 259 E C 1.860 178.533 176.600 0.121 0.000 0.990 259 E CA 1.510 58.014 56.400 0.173 0.000 0.821 259 E CB -0.200 29.575 29.700 0.125 0.000 0.750 259 E HN 0.593 nan 8.360 nan 0.000 0.477 260 Q N 0.151 119.991 119.800 0.068 0.000 2.167 260 Q HA -0.118 4.243 4.340 0.036 0.000 0.202 260 Q C 1.966 178.000 176.000 0.057 0.000 0.970 260 Q CA 1.165 56.989 55.803 0.034 0.000 0.855 260 Q CB -0.183 28.542 28.738 -0.022 0.000 0.911 260 Q HN 0.325 nan 8.270 nan 0.000 0.438 261 M N 0.574 120.229 119.600 0.091 0.000 2.299 261 M HA 0.104 4.606 4.480 0.036 0.000 0.264 261 M C 2.242 178.695 176.300 0.255 0.000 1.095 261 M CA 1.284 56.682 55.300 0.163 0.000 1.165 261 M CB -0.113 32.599 32.600 0.187 0.000 1.349 261 M HN 0.390 nan 8.290 nan 0.000 0.446 262 G N 0.530 109.540 108.800 0.350 0.000 2.421 262 G HA2 0.102 4.084 3.960 0.036 0.000 0.217 262 G HA3 0.102 4.084 3.960 0.036 0.000 0.217 262 G C 0.633 175.642 174.900 0.181 0.000 1.143 262 G CA 0.376 45.656 45.100 0.300 0.000 0.784 262 G HN 0.507 nan 8.290 nan 0.000 0.541 263 A N 0.176 123.090 122.820 0.158 0.000 2.515 263 A HA 0.485 4.827 4.320 0.036 0.000 0.263 263 A C 1.691 179.341 177.584 0.112 0.000 1.096 263 A CA 0.837 52.951 52.037 0.129 0.000 0.769 263 A CB -0.655 18.410 19.000 0.109 0.000 1.040 263 A HN 1.688 nan 8.150 nan 0.000 0.505 264 G N 1.314 110.190 108.800 0.127 0.000 2.162 264 G HA2 -0.093 3.889 3.960 0.036 0.000 0.260 264 G HA3 -0.093 3.889 3.960 0.036 0.000 0.260 264 G C 1.201 176.130 174.900 0.048 0.000 0.976 264 G CA 1.137 46.300 45.100 0.104 0.000 0.655 264 G HN 1.955 nan 8.290 nan 0.000 0.533 265 A N -0.301 122.561 122.820 0.070 0.000 1.892 265 A HA 0.080 4.422 4.320 0.036 0.000 0.218 265 A C 2.402 179.999 177.584 0.021 0.000 1.188 265 A CA 2.407 54.475 52.037 0.051 0.000 0.631 265 A CB -0.336 18.708 19.000 0.073 0.000 0.822 265 A HN 1.352 nan 8.150 nan 0.000 0.447 266 L N -0.362 120.882 121.223 0.035 0.000 2.046 266 L HA -0.065 4.296 4.340 0.036 0.000 0.208 266 L C 2.723 179.439 176.870 -0.256 0.000 1.077 266 L CA 2.249 57.096 54.840 0.012 0.000 0.747 266 L CB -0.851 41.295 42.059 0.144 0.000 0.896 266 L HN 0.367 nan 8.230 nan 0.000 0.432 267 A N -0.434 122.068 122.820 -0.529 0.000 1.908 267 A HA -0.276 4.066 4.320 0.036 0.000 0.218 267 A C 2.288 179.597 177.584 -0.459 0.000 1.181 267 A CA 2.176 53.583 52.037 -1.050 0.000 0.627 267 A CB -0.583 17.830 19.000 -0.979 0.000 0.818 267 A HN 0.553 nan 8.150 nan 0.000 0.445 268 K N -0.393 119.910 120.400 -0.162 0.000 2.103 268 K HA -0.098 4.243 4.320 0.036 0.000 0.207 268 K C 2.256 178.854 176.600 -0.005 0.000 1.048 268 K CA 1.263 57.549 56.287 -0.002 0.000 0.930 268 K CB -0.305 32.185 32.500 -0.017 0.000 0.716 268 K HN 0.477 nan 8.250 nan 0.000 0.444 269 A N 0.863 123.682 122.820 -0.001 0.000 1.861 269 A HA -0.042 4.300 4.320 0.036 0.000 0.212 269 A C 2.400 180.060 177.584 0.127 0.000 1.199 269 A CA 0.866 52.982 52.037 0.132 0.000 0.613 269 A CB -0.489 18.679 19.000 0.280 0.000 0.846 269 A HN 0.038 nan 8.150 nan 0.000 0.446 270 V N -0.277 119.568 119.914 -0.115 0.000 2.307 270 V HA -0.190 3.952 4.120 0.036 0.000 0.245 270 V C 2.511 178.481 176.094 -0.206 0.000 1.045 270 V CA 2.074 64.169 62.300 -0.343 0.000 1.024 270 V CB -0.634 30.967 31.823 -0.370 0.000 0.651 270 V HN 0.351 nan 8.190 nan 0.000 0.449 271 V N -0.763 118.964 119.914 -0.312 0.000 2.341 271 V HA -0.095 4.047 4.120 0.036 0.000 0.240 271 V C 2.213 178.131 176.094 -0.292 0.000 1.035 271 V CA 1.566 63.635 62.300 -0.385 0.000 1.033 271 V CB -0.737 30.649 31.823 -0.729 0.000 0.678 271 V HN 0.570 nan 8.190 nan 0.000 0.464 272 H N 0.027 119.049 119.070 -0.080 0.000 2.562 272 H HA 0.239 4.816 4.556 0.036 0.000 0.267 272 H C 1.997 177.082 175.328 -0.404 0.000 0.959 272 H CA 0.941 56.924 56.048 -0.107 0.000 1.204 272 H CB 0.368 30.061 29.762 -0.115 0.000 1.430 272 H HN 0.551 nan 8.280 nan 0.000 0.545 273 G N 1.961 110.540 108.800 -0.369 0.000 2.143 273 G HA2 -0.265 3.717 3.960 0.036 0.000 0.248 273 G HA3 -0.265 3.717 3.960 0.036 0.000 0.248 273 G C -0.049 174.694 174.900 -0.263 0.000 0.991 273 G CA 0.389 45.118 45.100 -0.619 0.000 0.689 273 G HN 0.428 nan 8.290 nan 0.000 0.522 274 D N 0.831 121.161 120.400 -0.118 0.000 2.455 274 D HA 0.327 4.989 4.640 0.036 0.000 0.234 274 D C 1.703 177.987 176.300 -0.026 0.000 1.224 274 D CA 0.360 54.324 54.000 -0.060 0.000 0.999 274 D CB 0.394 41.171 40.800 -0.038 0.000 1.072 274 D HN 0.684 nan 8.370 nan 0.000 0.514 275 V N 0.270 120.163 119.914 -0.034 0.000 3.596 275 V HA 0.186 4.328 4.120 0.036 0.000 0.289 275 V C 0.975 177.048 176.094 -0.035 0.000 1.336 275 V CA 0.072 62.350 62.300 -0.036 0.000 1.137 275 V CB 0.354 32.146 31.823 -0.051 0.000 0.966 275 V HN 0.079 nan 8.190 nan 0.000 0.428 276 D N 2.709 123.095 120.400 -0.023 0.000 2.202 276 D HA 0.153 4.815 4.640 0.036 0.000 0.214 276 D C 2.037 178.336 176.300 -0.001 0.000 0.967 276 D CA 1.926 55.918 54.000 -0.013 0.000 0.871 276 D CB -0.142 40.651 40.800 -0.012 0.000 1.020 276 D HN 0.544 nan 8.370 nan 0.000 0.474 277 G N -0.482 108.318 108.800 0.001 0.000 3.453 277 G HA2 0.411 4.393 3.960 0.036 0.000 0.263 277 G HA3 0.411 4.393 3.960 0.036 0.000 0.263 277 G C 0.579 175.493 174.900 0.024 0.000 1.060 277 G CA 0.099 45.209 45.100 0.017 0.000 0.793 277 G HN 0.305 nan 8.290 nan 0.000 0.532 278 G N -0.338 108.471 108.800 0.016 0.000 2.491 278 G HA2 0.417 4.399 3.960 0.036 0.000 0.327 278 G HA3 0.417 4.399 3.960 0.036 0.000 0.327 278 G C -0.401 174.518 174.900 0.032 0.000 1.189 278 G CA -0.345 44.771 45.100 0.027 0.000 0.956 278 G HN 0.100 nan 8.290 nan 0.000 0.491 279 S N -0.417 115.312 115.700 0.049 0.000 2.411 279 S HA 0.240 4.731 4.470 0.036 0.000 0.304 279 S C 0.294 174.942 174.600 0.080 0.000 1.098 279 S CA -0.630 57.597 58.200 0.045 0.000 1.068 279 S CB 0.029 63.257 63.200 0.047 0.000 1.032 279 S HN 0.379 nan 8.310 nan 0.000 0.511 280 V N 8.098 127.992 119.914 -0.033 0.000 2.056 280 V HA 0.171 4.313 4.120 0.036 0.000 0.267 280 V C 0.543 176.571 176.094 -0.110 0.000 1.535 280 V CA -0.164 61.997 62.300 -0.231 0.000 1.475 280 V CB -0.852 30.693 31.823 -0.464 0.000 1.441 280 V HN 0.876 nan 8.190 nan 0.000 0.500 281 M N 2.986 122.640 119.600 0.091 0.000 2.260 281 M HA 0.397 4.899 4.480 0.036 0.000 0.348 281 M C 0.324 176.695 176.300 0.119 0.000 1.342 281 M CA 1.111 56.478 55.300 0.112 0.000 1.040 281 M CB 0.252 32.950 32.600 0.162 0.000 1.810 281 M HN 0.632 nan 8.290 nan 0.000 0.453 282 A N 2.544 125.403 122.820 0.066 0.000 2.581 282 A HA 0.681 5.023 4.320 0.036 0.000 0.294 282 A C -0.540 177.067 177.584 0.038 0.000 1.035 282 A CA -0.460 51.614 52.037 0.061 0.000 0.684 282 A CB 0.299 19.308 19.000 0.015 0.000 1.282 282 A HN 0.878 nan 8.150 nan 0.000 0.417 283 G N -0.802 108.022 108.800 0.040 0.000 2.528 283 G HA2 0.468 4.450 3.960 0.036 0.000 0.289 283 G HA3 0.468 4.450 3.960 0.036 0.000 0.289 283 G C 0.381 175.290 174.900 0.015 0.000 1.192 283 G CA -0.136 44.981 45.100 0.028 0.000 0.921 283 G HN 0.823 nan 8.290 nan 0.000 0.512 284 Q N -0.756 119.050 119.800 0.011 0.000 2.297 284 Q HA -0.134 4.227 4.340 0.036 0.000 0.208 284 Q C 1.934 177.937 176.000 0.005 0.000 0.981 284 Q CA 0.703 56.510 55.803 0.006 0.000 0.876 284 Q CB -0.101 28.640 28.738 0.006 0.000 0.921 284 Q HN 0.460 nan 8.270 nan 0.000 0.446 285 I N 0.333 120.908 120.570 0.007 0.000 3.550 285 I HA -0.055 4.137 4.170 0.036 0.000 0.295 285 I C 1.573 177.691 176.117 0.002 0.000 1.291 285 I CA 0.085 61.387 61.300 0.004 0.000 1.298 285 I CB -0.146 37.856 38.000 0.003 0.000 1.026 285 I HN 0.051 nan 8.210 nan 0.000 0.491 286 A N 0.096 122.919 122.820 0.004 0.000 1.969 286 A HA -0.035 4.306 4.320 0.036 0.000 0.218 286 A C 2.410 179.993 177.584 -0.002 0.000 1.169 286 A CA 1.269 53.307 52.037 0.002 0.000 0.635 286 A CB -1.301 17.698 19.000 -0.001 0.000 0.810 286 A HN 0.442 nan 8.150 nan 0.000 0.445 287 G N -0.673 108.125 108.800 -0.003 0.000 2.479 287 G HA2 -0.110 3.871 3.960 0.036 0.000 0.220 287 G HA3 -0.110 3.871 3.960 0.036 0.000 0.220 287 G C 1.330 176.227 174.900 -0.004 0.000 1.115 287 G CA 1.185 46.283 45.100 -0.004 0.000 0.757 287 G HN 0.460 nan 8.290 nan 0.000 0.560 288 L N 0.424 121.644 121.223 -0.005 0.000 2.477 288 L HA 0.329 4.690 4.340 0.036 0.000 0.220 288 L C 0.796 177.659 176.870 -0.011 0.000 1.106 288 L CA 0.290 55.125 54.840 -0.008 0.000 0.851 288 L CB 0.612 42.665 42.059 -0.010 0.000 0.994 288 L HN -0.060 nan 8.230 nan 0.000 0.462 289 V N 0.698 120.607 119.914 -0.009 0.000 2.389 289 V HA 0.206 4.348 4.120 0.036 0.000 0.264 289 V C 0.981 177.073 176.094 -0.004 0.000 1.049 289 V CA 0.598 62.891 62.300 -0.011 0.000 0.932 289 V CB 0.565 32.383 31.823 -0.008 0.000 1.011 289 V HN 0.468 nan 8.190 nan 0.000 0.475 290 S N 3.019 118.715 115.700 -0.005 0.000 2.666 290 S HA 0.299 4.790 4.470 0.036 0.000 0.239 290 S C 0.218 174.819 174.600 0.002 0.000 1.031 290 S CA -0.546 57.653 58.200 -0.001 0.000 1.015 290 S CB 0.168 63.366 63.200 -0.003 0.000 0.981 290 S HN 0.777 nan 8.310 nan 0.000 0.547 291 K N 0.413 120.813 120.400 0.000 0.000 2.532 291 K HA 0.533 4.875 4.320 0.036 0.000 0.265 291 K C -1.489 175.115 176.600 0.008 0.000 0.948 291 K CA -0.814 55.476 56.287 0.004 0.000 0.842 291 K CB 1.482 33.983 32.500 0.001 0.000 1.392 291 K HN -0.045 nan 8.250 nan 0.000 0.436 292 E N 1.519 121.728 120.200 0.014 0.000 2.289 292 E HA 0.141 4.513 4.350 0.036 0.000 0.278 292 E C -0.851 175.760 176.600 0.018 0.000 1.032 292 E CA -0.110 56.303 56.400 0.021 0.000 0.854 292 E CB 1.205 30.920 29.700 0.024 0.000 1.046 292 E HN 0.435 nan 8.360 nan 0.000 0.409 293 E N 0.576 120.790 120.200 0.022 0.000 2.429 293 E HA 0.199 4.571 4.350 0.036 0.000 0.276 293 E C -0.772 175.854 176.600 0.044 0.000 0.953 293 E CA -0.760 55.655 56.400 0.024 0.000 0.787 293 E CB 1.698 31.405 29.700 0.011 0.000 1.307 293 E HN 0.521 nan 8.360 nan 0.000 0.458 294 T N -1.646 112.937 114.554 0.049 0.000 2.860 294 T HA 0.271 4.643 4.350 0.036 0.000 0.299 294 T C 1.157 175.922 174.700 0.108 0.000 1.045 294 T CA 0.031 62.173 62.100 0.070 0.000 1.071 294 T CB 1.264 70.168 68.868 0.059 0.000 0.985 294 T HN 0.565 nan 8.240 nan 0.000 0.537 295 A N 0.649 123.559 122.820 0.151 0.000 1.940 295 A HA -0.107 4.234 4.320 0.036 0.000 0.219 295 A C 2.317 180.047 177.584 0.243 0.000 1.176 295 A CA 1.941 54.136 52.037 0.264 0.000 0.631 295 A CB -1.106 18.023 19.000 0.214 0.000 0.814 295 A HN 1.042 nan 8.150 nan 0.000 0.446 296 E N -0.286 120.009 120.200 0.159 0.000 2.051 296 E HA -0.219 4.153 4.350 0.036 0.000 0.192 296 E C 1.946 178.613 176.600 0.112 0.000 0.991 296 E CA 1.358 57.845 56.400 0.145 0.000 0.799 296 E CB -0.131 29.641 29.700 0.120 0.000 0.748 296 E HN 0.750 nan 8.360 nan 0.000 0.449 297 E N 0.142 120.393 120.200 0.084 0.000 2.118 297 E HA -0.200 4.172 4.350 0.036 0.000 0.195 297 E C 2.152 178.770 176.600 0.030 0.000 0.992 297 E CA 1.242 57.673 56.400 0.052 0.000 0.804 297 E CB -0.087 29.635 29.700 0.037 0.000 0.741 297 E HN 0.399 nan 8.360 nan 0.000 0.458 298 I N 0.807 121.390 120.570 0.022 0.000 2.202 298 I HA -0.276 3.915 4.170 0.036 0.000 0.242 298 I C 2.369 178.458 176.117 -0.046 0.000 1.091 298 I CA 0.975 62.234 61.300 -0.067 0.000 1.368 298 I CB -0.298 37.571 38.000 -0.218 0.000 1.058 298 I HN 0.089 nan 8.210 nan 0.000 0.410 299 L N 0.587 121.851 121.223 0.068 0.000 2.042 299 L HA -0.227 4.135 4.340 0.036 0.000 0.210 299 L C 2.602 179.380 176.870 -0.153 0.000 1.076 299 L CA 1.611 56.465 54.840 0.023 0.000 0.749 299 L CB -0.532 41.585 42.059 0.097 0.000 0.893 299 L HN 0.195 nan 8.230 nan 0.000 0.432 300 K N -0.424 119.942 120.400 -0.057 0.000 2.097 300 K HA -0.199 4.143 4.320 0.036 0.000 0.205 300 K C 1.728 178.422 176.600 0.156 0.000 1.050 300 K CA 1.550 57.886 56.287 0.082 0.000 0.938 300 K CB -0.138 32.468 32.500 0.176 0.000 0.718 300 K HN 0.208 nan 8.250 nan 0.000 0.442 301 D N 1.000 121.434 120.400 0.058 0.000 2.097 301 D HA -0.133 4.529 4.640 0.036 0.000 0.195 301 D C 1.814 178.115 176.300 0.002 0.000 0.989 301 D CA 1.083 55.103 54.000 0.034 0.000 0.827 301 D CB 0.017 40.813 40.800 -0.007 0.000 0.966 301 D HN 0.016 nan 8.370 nan 0.000 0.456 302 L N -0.640 120.563 121.223 -0.033 0.000 1.989 302 L HA -0.193 4.169 4.340 0.036 0.000 0.211 302 L C 2.373 179.205 176.870 -0.063 0.000 1.071 302 L CA 1.568 56.381 54.840 -0.045 0.000 0.749 302 L CB -0.733 41.305 42.059 -0.034 0.000 0.890 302 L HN 0.212 nan 8.230 nan 0.000 0.431 303 Y N -0.639 119.497 120.300 -0.273 0.000 2.109 303 Y HA -0.306 4.265 4.550 0.035 0.000 0.285 303 Y C 2.526 178.178 175.900 -0.414 0.000 1.131 303 Y CA 1.695 59.532 58.100 -0.438 0.000 1.121 303 Y CB -0.291 37.706 38.460 -0.773 0.000 0.987 303 Y HN -0.015 nan 8.280 nan 0.000 0.495 304 Y N -0.156 120.074 120.300 -0.116 0.000 2.314 304 Y HA 0.006 4.578 4.550 0.038 0.000 0.293 304 Y C 2.597 178.410 175.900 -0.145 0.000 1.129 304 Y CA 0.909 58.913 58.100 -0.160 0.000 1.201 304 Y CB -1.088 37.352 38.460 -0.034 0.000 0.999 304 Y HN 0.223 nan 8.280 nan 0.000 0.541 305 G N 0.188 109.000 108.800 0.020 0.000 2.491 305 G HA2 -0.324 3.658 3.960 0.036 0.000 0.218 305 G HA3 -0.324 3.658 3.960 0.036 0.000 0.218 305 G C 1.968 176.819 174.900 -0.082 0.000 1.180 305 G CA 1.366 46.452 45.100 -0.024 0.000 0.774 305 G HN 0.469 nan 8.290 nan 0.000 0.562 306 A N 1.250 123.981 122.820 -0.149 0.000 1.865 306 A HA 0.182 4.524 4.320 0.036 0.000 0.217 306 A C 2.893 180.336 177.584 -0.235 0.000 1.191 306 A CA 2.697 54.614 52.037 -0.202 0.000 0.623 306 A CB -1.087 17.745 19.000 -0.281 0.000 0.826 306 A HN 1.011 nan 8.150 nan 0.000 0.444 307 A N -0.215 122.412 122.820 -0.322 0.000 1.884 307 A HA -0.282 4.060 4.320 0.036 0.000 0.219 307 A C 2.106 179.609 177.584 -0.136 0.000 1.197 307 A CA 2.751 54.622 52.037 -0.276 0.000 0.637 307 A CB -0.538 18.268 19.000 -0.325 0.000 0.827 307 A HN 0.470 nan 8.150 nan 0.000 0.450 308 K N -0.268 120.084 120.400 -0.081 0.000 2.097 308 K HA -0.133 4.208 4.320 0.036 0.000 0.206 308 K C 1.997 178.574 176.600 -0.038 0.000 1.049 308 K CA 1.933 58.197 56.287 -0.038 0.000 0.933 308 K CB -0.179 32.314 32.500 -0.012 0.000 0.717 308 K HN 0.334 nan 8.250 nan 0.000 0.442 309 K N 0.589 120.958 120.400 -0.051 0.000 2.057 309 K HA 0.041 4.383 4.320 0.036 0.000 0.206 309 K C 1.821 178.399 176.600 -0.037 0.000 1.050 309 K CA 1.417 57.682 56.287 -0.036 0.000 0.935 309 K CB -0.293 32.184 32.500 -0.038 0.000 0.715 309 K HN 0.204 nan 8.250 nan 0.000 0.439 310 I N 0.337 120.863 120.570 -0.073 0.000 2.179 310 I HA -0.306 3.885 4.170 0.036 0.000 0.242 310 I C 2.296 178.387 176.117 -0.044 0.000 1.088 310 I CA 1.288 62.543 61.300 -0.075 0.000 1.357 310 I CB -0.240 37.685 38.000 -0.126 0.000 1.051 310 I HN 0.245 nan 8.210 nan 0.000 0.409 311 Q N 0.704 120.477 119.800 -0.045 0.000 2.061 311 Q HA -0.241 4.121 4.340 0.036 0.000 0.204 311 Q C 2.053 178.058 176.000 0.008 0.000 0.984 311 Q CA 1.748 57.539 55.803 -0.020 0.000 0.846 311 Q CB -0.128 28.596 28.738 -0.024 0.000 0.902 311 Q HN 0.413 nan 8.270 nan 0.000 0.421 312 E N -0.290 119.915 120.200 0.009 0.000 2.058 312 E HA -0.203 4.168 4.350 0.036 0.000 0.194 312 E C 1.836 178.475 176.600 0.066 0.000 0.997 312 E CA 1.096 57.513 56.400 0.029 0.000 0.801 312 E CB 0.040 29.753 29.700 0.021 0.000 0.746 312 E HN 0.278 nan 8.360 nan 0.000 0.450 313 E N -0.179 120.071 120.200 0.083 0.000 2.208 313 E HA -0.101 4.271 4.350 0.036 0.000 0.193 313 E C 1.811 178.557 176.600 0.242 0.000 0.988 313 E CA 0.730 57.239 56.400 0.182 0.000 0.828 313 E CB 0.028 29.810 29.700 0.137 0.000 0.763 313 E HN 0.231 nan 8.360 nan 0.000 0.478 314 A N 1.202 124.092 122.820 0.117 0.000 1.970 314 A HA -0.111 4.231 4.320 0.036 0.000 0.216 314 A C 2.370 180.030 177.584 0.126 0.000 1.170 314 A CA 1.564 53.666 52.037 0.108 0.000 0.645 314 A CB -0.330 18.691 19.000 0.035 0.000 0.816 314 A HN 0.304 nan 8.150 nan 0.000 0.447 315 S N -0.266 115.490 115.700 0.092 0.000 2.406 315 S HA -0.142 4.350 4.470 0.036 0.000 0.228 315 S C 1.972 176.614 174.600 0.071 0.000 1.020 315 S CA 1.122 59.363 58.200 0.068 0.000 0.965 315 S CB -0.350 62.874 63.200 0.040 0.000 0.798 315 S HN 0.580 nan 8.310 nan 0.000 0.488 316 R N -0.075 120.485 120.500 0.100 0.000 2.075 316 R HA 0.025 4.387 4.340 0.036 0.000 0.232 316 R C 1.354 177.656 176.300 0.005 0.000 1.126 316 R CA 1.587 57.711 56.100 0.040 0.000 0.963 316 R CB -0.255 30.082 30.300 0.062 0.000 0.858 316 R HN 0.560 nan 8.270 nan 0.000 0.435 317 W N 1.045 122.341 121.300 -0.006 0.000 3.290 317 W HA 0.123 4.806 4.660 0.038 0.000 0.287 317 W C 0.131 176.648 176.519 -0.004 0.000 1.288 317 W CA 0.288 57.630 57.345 -0.005 0.000 1.725 317 W CB -0.045 29.412 29.460 -0.004 0.000 1.103 317 W HN -0.042 nan 8.180 nan 0.000 0.670 318 T N -0.988 113.670 114.554 0.173 0.000 2.866 318 T HA 0.337 4.708 4.350 0.036 0.000 0.293 318 T C 1.329 176.074 174.700 0.074 0.000 1.005 318 T CA 0.779 62.942 62.100 0.105 0.000 1.162 318 T CB 0.732 69.639 68.868 0.065 0.000 0.968 318 T HN 0.580 nan 8.240 nan 0.000 0.530 319 G N 1.704 110.547 108.800 0.071 0.000 2.195 319 G HA2 -0.199 3.783 3.960 0.036 0.000 0.224 319 G HA3 -0.199 3.783 3.960 0.036 0.000 0.224 319 G C 0.060 174.996 174.900 0.061 0.000 0.990 319 G CA -0.167 44.963 45.100 0.050 0.000 0.639 319 G HN 0.940 nan 8.290 nan 0.000 0.514 320 V N 0.000 119.976 119.914 0.104 0.000 2.409 320 V HA 0.000 4.142 4.120 0.036 0.000 0.244 320 V CA 0.000 62.377 62.300 0.128 0.000 1.235 320 V CB 0.000 31.962 31.823 0.233 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556