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 2izz_1_D DATA FIRST_RESID -4 DATA SEQUENCE LYFQSMSVGF IGAGQLAFAL AKGFTAAGVL AAHKIMASSP DMDLATVSAL DATA SEQUENCE RKMGVKLTPH NKETVQHSDV LFLAVKPHII PFILDEIGAD IEDRHIVVSC DATA SEQUENCE AAGVTISSIE KKLSAFRPAP RVIRCMTNTP VVVREGATVY ATGTHAQVED DATA SEQUENCE GRLMEQLLSS VGFCTEVEED LIDAVTGLSG SGPAYAFTAL DALADGGVKM DATA SEQUENCE GLPRRLAVRL GAQALLGAAK MLLHSEQHPG QLKDNVSSPG GATIHALHVL DATA SEQUENCE ESGGFRSLLI NAVEASCIRT RELQSM 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.678 176.870 -0.321 0.000 1.165 -4 L CA 0.000 54.679 54.840 -0.268 0.000 0.813 -4 L CB 0.000 41.866 42.059 -0.321 0.000 0.961 -3 Y N -0.293 119.778 120.300 -0.382 0.000 2.165 -3 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 -3 Y C 1.983 177.770 175.900 -0.188 0.000 1.155 -3 Y CA 2.436 60.305 58.100 -0.385 0.000 1.164 -3 Y CB -0.481 37.594 38.460 -0.642 0.000 0.978 -3 Y HN 0.123 nan 8.280 nan 0.000 0.513 -2 F N -0.910 119.089 119.950 0.081 0.000 2.765 -2 F HA 0.005 4.532 4.527 0.000 0.000 0.302 -2 F C 2.305 178.095 175.800 -0.018 0.000 1.111 -2 F CA -0.225 57.777 58.000 0.003 0.000 1.359 -2 F CB -0.126 38.867 39.000 -0.013 0.000 1.097 -2 F HN 0.026 nan 8.300 nan 0.000 0.577 -1 Q N 1.749 121.606 119.800 0.095 0.000 2.096 -1 Q HA -0.247 4.093 4.340 0.000 0.000 0.208 -1 Q C 1.595 177.618 176.000 0.038 0.000 0.993 -1 Q CA 2.471 58.299 55.803 0.042 0.000 0.862 -1 Q CB -0.135 28.590 28.738 -0.021 0.000 0.915 -1 Q HN 0.441 nan 8.270 nan 0.000 0.416 0 S N -1.715 113.999 115.700 0.024 0.000 3.009 0 S HA 0.261 4.731 4.470 0.000 0.000 0.254 0 S C 0.476 175.075 174.600 -0.002 0.000 1.004 0 S CA -0.500 57.706 58.200 0.010 0.000 1.119 0 S CB -0.152 63.044 63.200 -0.007 0.000 1.075 0 S HN 0.318 nan 8.310 nan 0.000 0.618 1 M N 2.719 122.331 119.600 0.021 0.000 2.248 1 M HA 0.287 4.767 4.480 0.000 0.000 0.345 1 M C -0.881 175.395 176.300 -0.040 0.000 1.243 1 M CA 0.682 55.982 55.300 -0.000 0.000 1.090 1 M CB 0.578 33.215 32.600 0.062 0.000 1.683 1 M HN 0.235 nan 8.290 nan 0.000 0.450 2 S N 3.775 119.416 115.700 -0.098 0.000 2.454 2 S HA 0.635 5.105 4.470 0.000 0.000 0.306 2 S C -0.907 173.632 174.600 -0.103 0.000 1.100 2 S CA -0.823 57.280 58.200 -0.163 0.000 1.087 2 S CB 1.738 64.664 63.200 -0.457 0.000 1.019 2 S HN 0.601 nan 8.310 nan 0.000 0.480 3 V N 2.303 122.244 119.914 0.045 0.000 2.581 3 V HA 0.870 4.990 4.120 0.000 0.000 0.303 3 V C 0.562 176.772 176.094 0.193 0.000 1.041 3 V CA -0.466 61.879 62.300 0.075 0.000 0.907 3 V CB 1.964 33.829 31.823 0.069 0.000 0.994 3 V HN 0.949 nan 8.190 nan 0.000 0.442 4 G N 2.126 110.968 108.800 0.069 0.000 2.563 4 G HA2 0.737 4.697 3.960 0.000 0.000 0.302 4 G HA3 0.737 4.697 3.960 0.000 0.000 0.302 4 G C -1.748 173.077 174.900 -0.125 0.000 1.301 4 G CA -0.420 44.749 45.100 0.114 0.000 0.965 4 G HN 0.377 nan 8.290 nan 0.000 0.480 5 F N 1.491 121.554 119.950 0.189 0.000 2.445 5 F HA 0.391 4.918 4.527 0.000 0.000 0.348 5 F C 0.149 176.010 175.800 0.103 0.000 1.125 5 F CA -0.957 57.140 58.000 0.162 0.000 0.983 5 F CB 2.017 41.074 39.000 0.094 0.000 1.198 5 F HN 0.082 nan 8.300 nan 0.000 0.436 6 I N 3.846 124.548 120.570 0.221 0.000 2.347 6 I HA 0.447 4.618 4.170 0.000 0.000 0.294 6 I C 0.595 176.802 176.117 0.150 0.000 1.090 6 I CA 0.020 61.404 61.300 0.140 0.000 1.314 6 I CB -0.185 37.860 38.000 0.075 0.000 1.423 6 I HN 0.731 nan 8.210 nan 0.000 0.503 7 G N 4.895 113.769 108.800 0.122 0.000 3.055 7 G HA2 0.192 4.152 3.960 0.000 0.000 0.685 7 G HA3 0.192 4.152 3.960 0.000 0.000 0.685 7 G C -0.568 174.384 174.900 0.085 0.000 1.212 7 G CA -0.401 44.754 45.100 0.091 0.000 0.822 7 G HN 0.896 nan 8.290 nan 0.000 0.610 8 A N 1.379 124.218 122.820 0.032 0.000 3.113 8 A HA 0.843 5.163 4.320 0.000 0.000 0.307 8 A C 1.060 178.631 177.584 -0.022 0.000 1.025 8 A CA 1.019 53.055 52.037 -0.002 0.000 1.012 8 A CB -0.022 18.978 19.000 -0.000 0.000 1.085 8 A HN 2.106 nan 8.150 nan 0.000 0.519 9 G N -1.211 107.577 108.800 -0.020 0.000 2.940 9 G HA2 0.383 4.343 3.960 0.000 0.000 0.164 9 G HA3 0.383 4.343 3.960 0.000 0.000 0.164 9 G C 0.559 175.450 174.900 -0.015 0.000 1.326 9 G CA -0.038 45.050 45.100 -0.020 0.000 1.020 9 G HN 0.153 nan 8.290 nan 0.000 0.586 10 Q N -0.959 118.838 119.800 -0.006 0.000 2.084 10 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 10 Q C 2.515 178.527 176.000 0.020 0.000 0.978 10 Q CA 0.884 56.699 55.803 0.021 0.000 0.844 10 Q CB -0.567 28.178 28.738 0.011 0.000 0.898 10 Q HN 0.354 nan 8.270 nan 0.000 0.426 11 L N 0.668 121.875 121.223 -0.025 0.000 2.044 11 L HA -0.015 4.325 4.340 0.000 0.000 0.205 11 L C 2.188 178.921 176.870 -0.228 0.000 1.075 11 L CA 1.913 56.706 54.840 -0.078 0.000 0.747 11 L CB -0.893 41.157 42.059 -0.015 0.000 0.903 11 L HN 0.123 nan 8.230 nan 0.000 0.435 12 A N -0.691 121.968 122.820 -0.267 0.000 1.883 12 A HA -0.303 4.017 4.320 0.000 0.000 0.217 12 A C 2.296 179.457 177.584 -0.704 0.000 1.186 12 A CA 2.097 53.698 52.037 -0.726 0.000 0.624 12 A CB -1.286 17.443 19.000 -0.452 0.000 0.822 12 A HN 0.565 nan 8.150 nan 0.000 0.444 13 F N 1.014 120.707 119.950 -0.429 0.000 2.102 13 F HA -0.061 4.466 4.527 0.000 0.000 0.298 13 F C 2.503 178.110 175.800 -0.321 0.000 1.105 13 F CA 1.251 59.055 58.000 -0.328 0.000 1.239 13 F CB -0.607 38.269 39.000 -0.207 0.000 0.991 13 F HN 0.254 nan 8.300 nan 0.000 0.474 14 A N 0.849 123.432 122.820 -0.395 0.000 1.883 14 A HA -0.166 4.154 4.320 0.000 0.000 0.217 14 A C 2.332 179.559 177.584 -0.594 0.000 1.186 14 A CA 2.027 53.789 52.037 -0.458 0.000 0.624 14 A CB -1.301 17.582 19.000 -0.195 0.000 0.822 14 A HN 0.512 nan 8.150 nan 0.000 0.444 15 L N -0.918 119.930 121.223 -0.626 0.000 2.056 15 L HA -0.173 4.167 4.340 0.000 0.000 0.207 15 L C 3.102 179.432 176.870 -0.900 0.000 1.078 15 L CA 0.999 55.318 54.840 -0.868 0.000 0.749 15 L CB -0.486 41.115 42.059 -0.763 0.000 0.901 15 L HN 0.450 nan 8.230 nan 0.000 0.433 16 A N 0.040 122.449 122.820 -0.685 0.000 1.902 16 A HA -0.256 4.064 4.320 0.000 0.000 0.217 16 A C 2.292 179.653 177.584 -0.371 0.000 1.181 16 A CA 2.002 53.814 52.037 -0.375 0.000 0.623 16 A CB -0.396 18.382 19.000 -0.370 0.000 0.818 16 A HN 0.226 nan 8.150 nan 0.000 0.443 17 K N -0.054 119.979 120.400 -0.611 0.000 2.026 17 K HA -0.048 4.272 4.320 0.000 0.000 0.208 17 K C 1.930 178.322 176.600 -0.347 0.000 1.048 17 K CA 1.842 57.810 56.287 -0.532 0.000 0.929 17 K CB -1.006 30.979 32.500 -0.858 0.000 0.713 17 K HN 0.306 nan 8.250 nan 0.000 0.439 18 G N -0.343 108.209 108.800 -0.413 0.000 2.421 18 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 18 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 18 G C 1.275 176.074 174.900 -0.168 0.000 1.171 18 G CA 0.814 45.728 45.100 -0.310 0.000 0.775 18 G HN 0.268 nan 8.290 nan 0.000 0.543 19 F N 1.971 121.818 119.950 -0.172 0.000 2.134 19 F HA -0.075 4.452 4.527 0.000 0.000 0.299 19 F C 3.189 178.900 175.800 -0.149 0.000 1.097 19 F CA 1.501 59.400 58.000 -0.168 0.000 1.264 19 F CB -1.200 37.708 39.000 -0.153 0.000 1.001 19 F HN 0.278 nan 8.300 nan 0.000 0.479 20 T N -2.126 112.458 114.554 0.049 0.000 2.812 20 T HA 0.020 4.370 4.350 0.000 0.000 0.264 20 T C 2.210 176.900 174.700 -0.018 0.000 1.042 20 T CA 0.888 62.988 62.100 -0.001 0.000 1.140 20 T CB -0.900 67.955 68.868 -0.022 0.000 0.870 20 T HN 0.144 nan 8.240 nan 0.000 0.445 21 A N 2.045 124.840 122.820 -0.043 0.000 1.940 21 A HA 0.272 4.592 4.320 0.000 0.000 0.219 21 A C 2.761 180.338 177.584 -0.012 0.000 1.176 21 A CA 1.894 53.910 52.037 -0.034 0.000 0.631 21 A CB -1.372 17.593 19.000 -0.059 0.000 0.814 21 A HN 0.788 nan 8.150 nan 0.000 0.446 22 A N -1.779 121.038 122.820 -0.005 0.000 2.121 22 A HA 0.331 4.651 4.320 0.000 0.000 0.218 22 A C 2.013 179.602 177.584 0.009 0.000 1.154 22 A CA 1.494 53.537 52.037 0.010 0.000 0.679 22 A CB -1.053 17.961 19.000 0.024 0.000 0.795 22 A HN 2.001 nan 8.150 nan 0.000 0.458 23 G N -2.073 106.727 108.800 0.001 0.000 2.147 23 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 23 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 23 G C 0.801 175.694 174.900 -0.012 0.000 1.005 23 G CA 0.516 45.619 45.100 0.005 0.000 0.713 23 G HN 0.607 nan 8.290 nan 0.000 0.515 24 V N -0.775 119.086 119.914 -0.089 0.000 2.346 24 V HA 0.491 4.611 4.120 0.000 0.000 0.244 24 V C 1.816 177.783 176.094 -0.212 0.000 1.037 24 V CA 2.696 64.835 62.300 -0.269 0.000 1.029 24 V CB 0.009 31.442 31.823 -0.650 0.000 0.663 24 V HN 1.450 nan 8.190 nan 0.000 0.454 25 L N -1.157 119.968 121.223 -0.163 0.000 2.401 25 L HA 0.984 5.324 4.340 0.000 0.000 0.266 25 L C -0.005 176.814 176.870 -0.085 0.000 0.991 25 L CA -0.525 54.245 54.840 -0.116 0.000 0.818 25 L CB 0.986 42.958 42.059 -0.145 0.000 1.321 25 L HN 0.217 nan 8.230 nan 0.000 0.413 26 A N 1.368 124.109 122.820 -0.133 0.000 2.462 26 A HA 0.630 4.950 4.320 0.000 0.000 0.243 26 A C 1.658 179.102 177.584 -0.232 0.000 1.076 26 A CA 0.478 52.395 52.037 -0.200 0.000 0.773 26 A CB 0.200 18.985 19.000 -0.360 0.000 1.010 26 A HN 2.585 nan 8.150 nan 0.000 0.493 27 A N 1.407 124.164 122.820 -0.105 0.000 1.917 27 A HA -0.196 4.124 4.320 0.000 0.000 0.219 27 A C 1.731 179.307 177.584 -0.014 0.000 1.182 27 A CA 2.343 54.366 52.037 -0.023 0.000 0.633 27 A CB -1.265 17.756 19.000 0.035 0.000 0.819 27 A HN 1.284 nan 8.150 nan 0.000 0.448 28 H N -1.145 117.959 119.070 0.057 0.000 2.521 28 H HA 0.117 4.673 4.556 0.000 0.000 0.286 28 H C 1.397 176.782 175.328 0.095 0.000 1.034 28 H CA 1.350 57.432 56.048 0.057 0.000 1.278 28 H CB -0.213 29.577 29.762 0.047 0.000 1.386 28 H HN 0.417 nan 8.280 nan 0.000 0.567 29 K N 0.697 120.970 120.400 -0.212 0.000 2.525 29 K HA 0.145 4.465 4.320 0.000 0.000 0.192 29 K C -0.202 176.537 176.600 0.232 0.000 1.029 29 K CA 0.222 56.540 56.287 0.052 0.000 1.029 29 K CB 0.307 32.755 32.500 -0.087 0.000 0.814 29 K HN 0.416 nan 8.250 nan 0.000 0.503 30 I N 1.069 121.729 120.570 0.149 0.000 2.441 30 I HA 0.313 4.483 4.170 0.000 0.000 0.295 30 I C -0.448 175.701 176.117 0.053 0.000 0.994 30 I CA -0.754 60.672 61.300 0.210 0.000 1.144 30 I CB 1.664 39.798 38.000 0.223 0.000 1.314 30 I HN -0.060 nan 8.210 nan 0.000 0.445 31 M N 5.402 125.016 119.600 0.024 0.000 2.464 31 M HA 0.811 5.291 4.480 0.000 0.000 0.308 31 M C -1.540 174.845 176.300 0.141 0.000 1.127 31 M CA -0.362 54.889 55.300 -0.083 0.000 0.913 31 M CB 2.218 34.580 32.600 -0.398 0.000 1.689 31 M HN 0.719 nan 8.290 nan 0.000 0.445 32 A N 2.239 125.123 122.820 0.107 0.000 2.449 32 A HA 0.860 5.180 4.320 0.000 0.000 0.302 32 A C -1.263 176.366 177.584 0.076 0.000 1.048 32 A CA -0.594 51.534 52.037 0.153 0.000 0.708 32 A CB 1.643 20.720 19.000 0.128 0.000 1.274 32 A HN 0.822 nan 8.150 nan 0.000 0.410 33 S N 0.411 116.160 115.700 0.083 0.000 2.526 33 S HA 0.871 5.341 4.470 0.000 0.000 0.293 33 S C -0.495 174.121 174.600 0.026 0.000 1.092 33 S CA -0.453 57.767 58.200 0.034 0.000 0.980 33 S CB 1.610 64.832 63.200 0.036 0.000 1.048 33 S HN 1.743 nan 8.310 nan 0.000 0.483 34 S N 1.390 117.086 115.700 -0.007 0.000 2.537 34 S HA 0.648 5.118 4.470 0.000 0.000 0.270 34 S C -2.450 172.132 174.600 -0.030 0.000 1.142 34 S CA -1.254 56.940 58.200 -0.010 0.000 0.870 34 S CB 1.294 64.489 63.200 -0.009 0.000 1.112 34 S HN 0.428 nan 8.310 nan 0.000 0.466 35 P HA 0.035 nan 4.420 nan 0.000 0.215 35 P C -0.307 176.976 177.300 -0.029 0.000 1.157 35 P CA 1.010 64.096 63.100 -0.024 0.000 0.863 35 P CB -0.021 31.674 31.700 -0.009 0.000 0.787 36 D N -0.991 119.395 120.400 -0.022 0.000 2.359 36 D HA 0.209 4.849 4.640 0.000 0.000 0.230 36 D C 0.272 176.554 176.300 -0.030 0.000 1.118 36 D CA -0.230 53.756 54.000 -0.024 0.000 0.844 36 D CB 0.335 41.125 40.800 -0.017 0.000 1.059 36 D HN -0.211 nan 8.370 nan 0.000 0.493 37 M N 2.599 122.178 119.600 -0.036 0.000 2.530 37 M HA 0.180 4.660 4.480 0.000 0.000 0.231 37 M C 0.808 177.086 176.300 -0.036 0.000 1.180 37 M CA 0.386 55.663 55.300 -0.038 0.000 0.985 37 M CB 0.333 32.906 32.600 -0.045 0.000 1.623 37 M HN 0.436 nan 8.290 nan 0.000 0.475 38 D N -0.031 120.349 120.400 -0.034 0.000 2.501 38 D HA 0.311 4.951 4.640 0.000 0.000 0.224 38 D C 0.263 176.539 176.300 -0.040 0.000 1.202 38 D CA -0.176 53.803 54.000 -0.034 0.000 0.829 38 D CB -0.101 40.682 40.800 -0.028 0.000 1.023 38 D HN 0.335 nan 8.370 nan 0.000 0.499 39 L N -0.419 120.778 121.223 -0.044 0.000 2.452 39 L HA 0.499 4.839 4.340 0.000 0.000 0.267 39 L C 2.379 179.205 176.870 -0.074 0.000 1.188 39 L CA -0.197 54.611 54.840 -0.054 0.000 0.821 39 L CB 1.123 43.151 42.059 -0.051 0.000 1.102 39 L HN 0.165 nan 8.230 nan 0.000 0.470 40 A N 1.002 123.768 122.820 -0.091 0.000 2.019 40 A HA -0.148 4.172 4.320 0.000 0.000 0.219 40 A C 2.135 179.612 177.584 -0.177 0.000 1.164 40 A CA 1.920 53.883 52.037 -0.124 0.000 0.644 40 A CB -0.823 18.099 19.000 -0.130 0.000 0.805 40 A HN 0.951 nan 8.150 nan 0.000 0.449 41 T N -2.648 111.805 114.554 -0.169 0.000 2.857 41 T HA 0.052 4.402 4.350 0.000 0.000 0.266 41 T C 1.910 176.530 174.700 -0.134 0.000 1.048 41 T CA 1.361 63.337 62.100 -0.207 0.000 1.139 41 T CB -1.020 67.767 68.868 -0.136 0.000 0.874 41 T HN 0.597 nan 8.240 nan 0.000 0.455 42 V N 1.820 121.683 119.914 -0.085 0.000 2.407 42 V HA -0.115 4.005 4.120 0.000 0.000 0.248 42 V C 2.787 178.849 176.094 -0.053 0.000 1.055 42 V CA 2.750 65.018 62.300 -0.053 0.000 1.049 42 V CB -1.157 30.640 31.823 -0.043 0.000 0.662 42 V HN 0.535 nan 8.190 nan 0.000 0.455 43 S N 0.414 116.069 115.700 -0.074 0.000 2.368 43 S HA -0.033 4.437 4.470 0.000 0.000 0.225 43 S C 2.457 177.015 174.600 -0.071 0.000 1.030 43 S CA 1.494 59.653 58.200 -0.068 0.000 0.999 43 S CB -0.416 62.738 63.200 -0.078 0.000 0.844 43 S HN 1.045 nan 8.310 nan 0.000 0.459 44 A N 1.547 124.288 122.820 -0.131 0.000 1.877 44 A HA 0.011 4.331 4.320 0.000 0.000 0.216 44 A C 2.139 179.749 177.584 0.042 0.000 1.186 44 A CA 1.139 53.092 52.037 -0.139 0.000 0.620 44 A CB -0.795 17.894 19.000 -0.518 0.000 0.822 44 A HN 0.433 nan 8.150 nan 0.000 0.443 45 L N -0.807 120.458 121.223 0.069 0.000 2.079 45 L HA -0.261 4.079 4.340 0.000 0.000 0.210 45 L C 3.358 180.260 176.870 0.053 0.000 1.081 45 L CA 1.636 56.539 54.840 0.107 0.000 0.752 45 L CB -0.685 41.412 42.059 0.062 0.000 0.896 45 L HN 0.560 nan 8.230 nan 0.000 0.433 46 R N 0.725 121.238 120.500 0.021 0.000 2.073 46 R HA -0.163 4.177 4.340 0.000 0.000 0.234 46 R C 2.457 178.770 176.300 0.022 0.000 1.134 46 R CA 2.093 58.201 56.100 0.014 0.000 0.952 46 R CB -1.655 28.643 30.300 -0.002 0.000 0.850 46 R HN 0.454 nan 8.270 nan 0.000 0.433 47 K N 0.450 120.862 120.400 0.020 0.000 2.209 47 K HA 0.154 4.474 4.320 0.000 0.000 0.204 47 K C 2.261 178.884 176.600 0.040 0.000 1.048 47 K CA 1.594 57.895 56.287 0.023 0.000 0.940 47 K CB -0.550 31.958 32.500 0.013 0.000 0.729 47 K HN 0.585 nan 8.250 nan 0.000 0.451 48 M N -1.209 118.426 119.600 0.059 0.000 2.279 48 M HA 0.006 4.486 4.480 0.000 0.000 0.264 48 M C 1.656 177.985 176.300 0.048 0.000 1.062 48 M CA 1.565 56.900 55.300 0.058 0.000 1.099 48 M CB 0.185 32.827 32.600 0.070 0.000 1.394 48 M HN 0.661 nan 8.290 nan 0.000 0.426 49 G N -0.105 108.724 108.800 0.049 0.000 2.163 49 G HA2 -0.174 3.786 3.960 0.000 0.000 0.213 49 G HA3 -0.174 3.786 3.960 0.000 0.000 0.213 49 G C -0.017 174.923 174.900 0.067 0.000 0.991 49 G CA -0.157 44.979 45.100 0.060 0.000 0.653 49 G HN 0.290 nan 8.290 nan 0.000 0.518 50 V N 1.342 121.287 119.914 0.051 0.000 2.555 50 V HA 0.595 4.715 4.120 0.000 0.000 0.286 50 V C 1.127 177.240 176.094 0.032 0.000 1.044 50 V CA 0.437 62.766 62.300 0.048 0.000 1.026 50 V CB 0.948 32.796 31.823 0.043 0.000 0.981 50 V HN 0.820 nan 8.190 nan 0.000 0.480 51 K N 5.696 126.105 120.400 0.015 0.000 2.368 51 K HA 0.586 4.906 4.320 0.000 0.000 0.282 51 K C -0.745 175.844 176.600 -0.018 0.000 1.035 51 K CA -0.051 56.227 56.287 -0.014 0.000 0.973 51 K CB 0.088 32.551 32.500 -0.061 0.000 0.957 51 K HN 0.642 nan 8.250 nan 0.000 0.474 52 L N 1.096 122.311 121.223 -0.013 0.000 2.341 52 L HA 0.812 5.152 4.340 0.000 0.000 0.267 52 L C 0.274 177.129 176.870 -0.025 0.000 1.009 52 L CA -0.927 53.905 54.840 -0.013 0.000 0.819 52 L CB 2.741 44.792 42.059 -0.013 0.000 1.323 52 L HN 0.868 nan 8.230 nan 0.000 0.425 53 T N 0.417 114.950 114.554 -0.036 0.000 2.942 53 T HA 0.403 4.753 4.350 0.000 0.000 0.327 53 T C -2.456 172.158 174.700 -0.142 0.000 1.360 53 T CA -1.132 60.923 62.100 -0.075 0.000 1.055 53 T CB 2.035 70.896 68.868 -0.013 0.000 1.261 53 T HN 0.367 nan 8.240 nan 0.000 0.485 54 P HA 0.091 nan 4.420 nan 0.000 0.233 54 P C -0.087 177.029 177.300 -0.307 0.000 1.167 54 P CA 0.493 63.386 63.100 -0.345 0.000 0.770 54 P CB -0.067 31.362 31.700 -0.452 0.000 0.837 55 H N 0.691 119.767 119.070 0.011 0.000 2.640 55 H HA 0.217 4.773 4.556 0.000 0.000 0.297 55 H C 1.050 176.385 175.328 0.012 0.000 1.073 55 H CA -0.524 55.530 56.048 0.009 0.000 1.305 55 H CB 0.517 30.284 29.762 0.008 0.000 1.404 55 H HN -0.037 nan 8.280 nan 0.000 0.459 56 N N 2.838 121.601 118.700 0.105 0.000 2.223 56 N HA -0.167 4.573 4.740 0.000 0.000 0.185 56 N C 2.174 177.714 175.510 0.050 0.000 1.016 56 N CA 1.316 54.402 53.050 0.060 0.000 0.863 56 N CB 0.073 38.578 38.487 0.030 0.000 0.983 56 N HN 0.677 nan 8.380 nan 0.000 0.429 57 K N 1.168 121.600 120.400 0.054 0.000 2.103 57 K HA -0.129 4.191 4.320 0.000 0.000 0.207 57 K C 2.197 178.829 176.600 0.054 0.000 1.048 57 K CA 1.956 58.258 56.287 0.025 0.000 0.930 57 K CB -1.521 30.981 32.500 0.005 0.000 0.716 57 K HN 0.542 nan 8.250 nan 0.000 0.444 58 E N 0.633 120.890 120.200 0.094 0.000 2.106 58 E HA -0.125 4.225 4.350 0.000 0.000 0.192 58 E C 2.366 179.038 176.600 0.119 0.000 0.984 58 E CA 1.790 58.253 56.400 0.106 0.000 0.806 58 E CB -1.402 28.378 29.700 0.133 0.000 0.750 58 E HN 0.678 nan 8.360 nan 0.000 0.458 59 T N 0.472 115.090 114.554 0.107 0.000 2.746 59 T HA -0.123 4.227 4.350 0.000 0.000 0.267 59 T C 2.203 176.994 174.700 0.152 0.000 1.039 59 T CA 1.493 63.670 62.100 0.129 0.000 1.142 59 T CB -0.292 68.637 68.868 0.101 0.000 0.866 59 T HN 0.285 nan 8.240 nan 0.000 0.444 60 V N 1.652 121.611 119.914 0.076 0.000 2.343 60 V HA -0.194 3.926 4.120 0.000 0.000 0.247 60 V C 3.263 179.464 176.094 0.180 0.000 1.051 60 V CA 2.350 64.663 62.300 0.022 0.000 1.036 60 V CB -1.494 30.265 31.823 -0.107 0.000 0.654 60 V HN 0.649 nan 8.190 nan 0.000 0.451 61 Q N -0.189 119.699 119.800 0.147 0.000 2.119 61 Q HA -0.307 4.033 4.340 0.000 0.000 0.201 61 Q C 2.024 178.113 176.000 0.148 0.000 0.972 61 Q CA 2.316 58.205 55.803 0.144 0.000 0.847 61 Q CB -1.165 27.631 28.738 0.096 0.000 0.903 61 Q HN 0.970 nan 8.270 nan 0.000 0.433 62 H N 0.036 119.156 119.070 0.083 0.000 2.428 62 H HA 0.152 4.708 4.556 0.000 0.000 0.296 62 H C 0.386 175.754 175.328 0.067 0.000 1.062 62 H CA 1.241 57.330 56.048 0.068 0.000 1.350 62 H CB 0.170 29.975 29.762 0.071 0.000 1.403 62 H HN 0.445 nan 8.280 nan 0.000 0.533 63 S N 0.471 116.169 115.700 -0.004 0.000 2.554 63 S HA 0.087 4.557 4.470 0.000 0.000 0.278 63 S C 0.184 174.751 174.600 -0.055 0.000 1.242 63 S CA -0.503 57.658 58.200 -0.065 0.000 1.051 63 S CB 1.542 64.816 63.200 0.124 0.000 0.986 63 S HN 0.412 nan 8.310 nan 0.000 0.502 64 D N 0.844 121.170 120.400 -0.123 0.000 2.269 64 D HA 0.072 4.712 4.640 0.000 0.000 0.220 64 D C 0.210 176.477 176.300 -0.055 0.000 0.962 64 D CA 0.901 54.825 54.000 -0.128 0.000 0.884 64 D CB 0.187 40.912 40.800 -0.126 0.000 1.023 64 D HN 0.267 nan 8.370 nan 0.000 0.484 65 V N 2.189 122.056 119.914 -0.077 0.000 2.370 65 V HA 0.288 4.408 4.120 0.000 0.000 0.283 65 V C -0.521 175.468 176.094 -0.174 0.000 1.023 65 V CA -0.725 61.482 62.300 -0.156 0.000 0.857 65 V CB 1.983 33.684 31.823 -0.203 0.000 0.985 65 V HN -0.009 nan 8.190 nan 0.000 0.443 66 L N 6.385 127.472 121.223 -0.227 0.000 2.316 66 L HA 0.615 4.955 4.340 0.000 0.000 0.280 66 L C -0.879 175.823 176.870 -0.280 0.000 1.006 66 L CA 0.060 54.796 54.840 -0.173 0.000 0.836 66 L CB 0.840 42.831 42.059 -0.113 0.000 1.221 66 L HN 0.441 nan 8.230 nan 0.000 0.418 67 F N 5.452 125.251 119.950 -0.252 0.000 2.420 67 F HA 0.385 4.912 4.527 0.000 0.000 0.352 67 F C 0.105 175.888 175.800 -0.028 0.000 1.108 67 F CA -0.307 57.590 58.000 -0.173 0.000 1.162 67 F CB 0.860 39.648 39.000 -0.354 0.000 1.118 67 F HN 0.242 nan 8.300 nan 0.000 0.510 68 L N 4.693 126.014 121.223 0.164 0.000 2.268 68 L HA 0.464 4.804 4.340 0.000 0.000 0.289 68 L C 0.403 177.386 176.870 0.189 0.000 1.064 68 L CA -0.433 54.489 54.840 0.136 0.000 0.824 68 L CB 0.696 42.794 42.059 0.066 0.000 1.202 68 L HN 0.754 nan 8.230 nan 0.000 0.433 69 A N 4.397 127.342 122.820 0.208 0.000 3.113 69 A HA 0.565 4.885 4.320 0.000 0.000 0.307 69 A C -0.079 177.571 177.584 0.110 0.000 1.025 69 A CA -0.397 51.754 52.037 0.190 0.000 1.012 69 A CB 0.173 19.330 19.000 0.261 0.000 1.085 69 A HN 0.450 nan 8.150 nan 0.000 0.519 70 V N -4.349 115.611 119.914 0.076 0.000 3.019 70 V HA 0.948 5.068 4.120 0.000 0.000 0.317 70 V C 0.259 176.366 176.094 0.022 0.000 1.094 70 V CA -0.682 61.636 62.300 0.031 0.000 1.000 70 V CB 0.807 32.628 31.823 -0.004 0.000 1.060 70 V HN 0.625 nan 8.190 nan 0.000 0.443 71 K N 1.577 121.978 120.400 0.001 0.000 2.485 71 K HA 0.303 4.623 4.320 0.000 0.000 0.277 71 K C -1.678 174.932 176.600 0.018 0.000 0.990 71 K CA -0.024 56.290 56.287 0.044 0.000 0.994 71 K CB -1.263 31.311 32.500 0.124 0.000 0.906 71 K HN 0.806 nan 8.250 nan 0.000 0.488 72 P HA -0.270 nan 4.420 nan 0.000 0.216 72 P C 1.171 178.522 177.300 0.086 0.000 1.153 72 P CA 1.727 64.880 63.100 0.089 0.000 0.858 72 P CB -0.008 31.758 31.700 0.109 0.000 0.789 73 H N -1.458 117.631 119.070 0.031 0.000 2.545 73 H HA 0.013 4.569 4.556 0.000 0.000 0.282 73 H C 1.381 176.727 175.328 0.030 0.000 1.020 73 H CA 0.783 56.848 56.048 0.029 0.000 1.243 73 H CB -0.690 29.087 29.762 0.025 0.000 1.377 73 H HN 0.122 nan 8.280 nan 0.000 0.581 74 I N 0.925 121.244 120.570 -0.418 0.000 3.427 74 I HA -0.089 4.081 4.170 0.000 0.000 0.288 74 I C 2.348 178.403 176.117 -0.102 0.000 1.249 74 I CA -0.014 61.111 61.300 -0.291 0.000 1.421 74 I CB -0.307 37.504 38.000 -0.314 0.000 1.086 74 I HN 0.147 nan 8.210 nan 0.000 0.448 75 I N 2.737 123.275 120.570 -0.053 0.000 2.163 75 I HA -0.185 3.985 4.170 0.000 0.000 0.243 75 I C 0.039 176.160 176.117 0.007 0.000 1.085 75 I CA 2.057 63.353 61.300 -0.008 0.000 1.347 75 I CB -2.470 35.540 38.000 0.017 0.000 1.044 75 I HN 0.150 nan 8.210 nan 0.000 0.408 76 P HA -0.137 nan 4.420 nan 0.000 0.218 76 P C 2.327 179.645 177.300 0.031 0.000 1.149 76 P CA 1.423 64.543 63.100 0.033 0.000 0.817 76 P CB -0.371 31.353 31.700 0.040 0.000 0.785 77 F N 0.565 120.522 119.950 0.013 0.000 2.095 77 F HA -0.137 4.390 4.527 0.000 0.000 0.298 77 F C 2.526 178.330 175.800 0.008 0.000 1.104 77 F CA 1.455 59.461 58.000 0.011 0.000 1.232 77 F CB -1.928 37.068 39.000 -0.008 0.000 0.987 77 F HN -0.056 nan 8.300 nan 0.000 0.475 78 I N -1.176 119.391 120.570 -0.005 0.000 2.617 78 I HA -0.053 4.117 4.170 0.000 0.000 0.256 78 I C 1.920 178.027 176.117 -0.017 0.000 1.167 78 I CA 1.529 62.822 61.300 -0.011 0.000 1.469 78 I CB -1.132 36.860 38.000 -0.014 0.000 1.098 78 I HN 0.171 nan 8.210 nan 0.000 0.436 79 L N 0.711 121.935 121.223 0.002 0.000 2.083 79 L HA -0.140 4.200 4.340 0.000 0.000 0.209 79 L C 2.116 179.009 176.870 0.040 0.000 1.083 79 L CA 1.263 56.111 54.840 0.012 0.000 0.752 79 L CB -0.853 41.237 42.059 0.052 0.000 0.899 79 L HN 0.250 nan 8.230 nan 0.000 0.433 80 D N -0.226 120.220 120.400 0.076 0.000 2.117 80 D HA -0.202 4.438 4.640 0.000 0.000 0.198 80 D C 2.004 178.329 176.300 0.041 0.000 0.982 80 D CA 1.029 55.105 54.000 0.126 0.000 0.828 80 D CB 0.025 40.887 40.800 0.104 0.000 0.967 80 D HN 0.349 nan 8.370 nan 0.000 0.464 81 E N 0.097 120.294 120.200 -0.005 0.000 2.007 81 E HA -0.174 4.176 4.350 0.000 0.000 0.194 81 E C 1.491 178.028 176.600 -0.107 0.000 0.999 81 E CA 1.175 57.555 56.400 -0.033 0.000 0.811 81 E CB 0.078 29.767 29.700 -0.018 0.000 0.762 81 E HN 0.286 nan 8.360 nan 0.000 0.450 82 I N -1.891 118.594 120.570 -0.142 0.000 3.928 82 I HA 0.354 4.524 4.170 0.000 0.000 0.335 82 I C 1.617 177.532 176.117 -0.337 0.000 1.325 82 I CA 0.170 61.353 61.300 -0.194 0.000 1.107 82 I CB 0.094 38.014 38.000 -0.133 0.000 1.014 82 I HN 0.054 nan 8.210 nan 0.000 0.400 83 G N 1.317 109.806 108.800 -0.517 0.000 2.442 83 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 83 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 83 G C 1.615 175.809 174.900 -1.177 0.000 1.141 83 G CA 0.808 45.389 45.100 -0.864 0.000 0.763 83 G HN 0.588 nan 8.290 nan 0.000 0.554 84 A N 0.412 122.506 122.820 -1.210 0.000 2.119 84 A HA 0.071 4.391 4.320 0.000 0.000 0.217 84 A C 1.866 179.298 177.584 -0.253 0.000 1.153 84 A CA 1.583 53.274 52.037 -0.578 0.000 0.692 84 A CB -0.072 18.761 19.000 -0.279 0.000 0.799 84 A HN 0.296 nan 8.150 nan 0.000 0.458 85 D N -0.267 119.982 120.400 -0.252 0.000 2.354 85 D HA 0.077 4.717 4.640 0.000 0.000 0.209 85 D C 0.164 176.402 176.300 -0.103 0.000 1.015 85 D CA 0.114 54.037 54.000 -0.128 0.000 0.867 85 D CB 0.135 40.867 40.800 -0.112 0.000 0.933 85 D HN 0.225 nan 8.370 nan 0.000 0.520 86 I N 2.977 123.440 120.570 -0.178 0.000 2.483 86 I HA 0.025 4.195 4.170 0.000 0.000 0.291 86 I C 0.996 177.154 176.117 0.068 0.000 1.112 86 I CA 0.248 61.465 61.300 -0.138 0.000 1.350 86 I CB -0.237 37.663 38.000 -0.167 0.000 1.419 86 I HN -0.168 nan 8.210 nan 0.000 0.523 87 E N 4.831 125.217 120.200 0.309 0.000 2.292 87 E HA 0.123 4.473 4.350 0.000 0.000 0.258 87 E C 0.268 176.937 176.600 0.114 0.000 1.115 87 E CA -0.775 55.721 56.400 0.161 0.000 0.929 87 E CB 1.014 30.764 29.700 0.083 0.000 1.161 87 E HN 0.395 nan 8.360 nan 0.000 0.453 88 D N 0.722 121.140 120.400 0.030 0.000 2.218 88 D HA -0.161 4.479 4.640 0.000 0.000 0.204 88 D C 1.888 178.178 176.300 -0.016 0.000 0.976 88 D CA 1.148 55.150 54.000 0.003 0.000 0.853 88 D CB -0.134 40.657 40.800 -0.015 0.000 0.939 88 D HN 0.426 nan 8.370 nan 0.000 0.481 89 R N 0.143 120.602 120.500 -0.070 0.000 2.189 89 R HA -0.035 4.305 4.340 0.000 0.000 0.223 89 R C 0.505 176.717 176.300 -0.145 0.000 1.092 89 R CA 0.542 56.562 56.100 -0.134 0.000 0.989 89 R CB -0.702 29.468 30.300 -0.217 0.000 0.876 89 R HN 0.202 nan 8.270 nan 0.000 0.457 90 H N 0.264 119.304 119.070 -0.051 0.000 2.732 90 H HA 0.243 4.799 4.556 0.000 0.000 0.351 90 H C -0.385 174.901 175.328 -0.069 0.000 1.090 90 H CA -0.043 55.966 56.048 -0.066 0.000 1.431 90 H CB 0.930 30.654 29.762 -0.064 0.000 1.447 90 H HN 0.065 nan 8.280 nan 0.000 0.582 91 I N 3.629 124.222 120.570 0.038 0.000 2.330 91 I HA 0.150 4.320 4.170 0.000 0.000 0.289 91 I C -0.602 175.461 176.117 -0.089 0.000 1.001 91 I CA -0.633 60.644 61.300 -0.039 0.000 1.193 91 I CB 1.293 39.237 38.000 -0.094 0.000 1.345 91 I HN 0.242 nan 8.210 nan 0.000 0.461 92 V N 7.569 127.433 119.914 -0.084 0.000 2.383 92 V HA 0.267 4.387 4.120 0.000 0.000 0.275 92 V C 0.061 176.059 176.094 -0.160 0.000 1.036 92 V CA -0.575 61.651 62.300 -0.124 0.000 0.889 92 V CB 1.632 33.410 31.823 -0.074 0.000 0.985 92 V HN 0.404 nan 8.190 nan 0.000 0.459 93 V N 4.325 124.075 119.914 -0.272 0.000 2.293 93 V HA 0.305 4.425 4.120 0.000 0.000 0.275 93 V C 0.438 176.474 176.094 -0.097 0.000 1.021 93 V CA -0.232 61.903 62.300 -0.275 0.000 0.815 93 V CB 1.460 32.877 31.823 -0.676 0.000 1.025 93 V HN 0.842 nan 8.190 nan 0.000 0.448 94 S N 3.320 119.016 115.700 -0.007 0.000 2.474 94 S HA 0.147 4.617 4.470 0.000 0.000 0.276 94 S C 0.814 175.480 174.600 0.110 0.000 1.227 94 S CA -0.479 57.755 58.200 0.056 0.000 1.050 94 S CB 0.352 63.579 63.200 0.045 0.000 0.939 94 S HN 0.849 nan 8.310 nan 0.000 0.490 95 C N 4.514 123.909 119.300 0.159 0.000 2.906 95 C HA 0.497 4.957 4.460 0.000 0.000 0.274 95 C C 1.409 176.471 174.990 0.120 0.000 1.257 95 C CA -0.512 58.608 59.018 0.171 0.000 1.695 95 C CB -1.805 26.075 27.740 0.234 0.000 1.958 95 C HN 0.929 nan 8.230 nan 0.000 0.619 96 A N 1.416 124.296 122.820 0.099 0.000 2.488 96 A HA 0.563 4.883 4.320 0.000 0.000 0.249 96 A C 0.650 178.277 177.584 0.072 0.000 1.083 96 A CA 0.245 52.330 52.037 0.080 0.000 0.768 96 A CB 0.132 19.173 19.000 0.068 0.000 1.017 96 A HN 0.660 nan 8.150 nan 0.000 0.496 97 A N 1.966 124.827 122.820 0.067 0.000 2.546 97 A HA 0.473 4.793 4.320 0.000 0.000 0.243 97 A C 1.715 179.333 177.584 0.057 0.000 1.063 97 A CA 0.839 52.911 52.037 0.059 0.000 0.757 97 A CB -0.740 18.293 19.000 0.055 0.000 0.991 97 A HN 2.745 nan 8.150 nan 0.000 0.503 98 G N 1.265 110.096 108.800 0.051 0.000 2.347 98 G HA2 -0.239 3.721 3.960 0.000 0.000 0.247 98 G HA3 -0.239 3.721 3.960 0.000 0.000 0.247 98 G C 0.400 175.327 174.900 0.044 0.000 1.037 98 G CA 0.199 45.327 45.100 0.045 0.000 0.622 98 G HN 1.539 nan 8.290 nan 0.000 0.521 99 V N 3.517 123.460 119.914 0.049 0.000 2.479 99 V HA 0.450 4.570 4.120 0.000 0.000 0.281 99 V C 1.326 177.445 176.094 0.041 0.000 1.031 99 V CA 0.514 62.841 62.300 0.046 0.000 1.038 99 V CB 0.615 32.467 31.823 0.048 0.000 0.981 99 V HN 0.806 nan 8.190 nan 0.000 0.478 100 T N 2.645 117.220 114.554 0.036 0.000 2.913 100 T HA 0.425 4.775 4.350 0.000 0.000 0.297 100 T C 1.288 176.007 174.700 0.031 0.000 1.029 100 T CA -0.535 61.583 62.100 0.030 0.000 1.104 100 T CB 0.907 69.790 68.868 0.025 0.000 0.964 100 T HN 0.337 nan 8.240 nan 0.000 0.532 101 I N 1.495 122.081 120.570 0.027 0.000 2.151 101 I HA -0.237 3.933 4.170 0.000 0.000 0.243 101 I C 2.993 179.127 176.117 0.027 0.000 1.080 101 I CA 1.768 63.083 61.300 0.026 0.000 1.339 101 I CB -0.684 37.327 38.000 0.017 0.000 1.039 101 I HN 0.863 nan 8.210 nan 0.000 0.409 102 S N 0.530 116.242 115.700 0.021 0.000 2.368 102 S HA -0.285 4.185 4.470 0.000 0.000 0.226 102 S C 2.288 176.906 174.600 0.031 0.000 1.044 102 S CA 2.432 60.645 58.200 0.022 0.000 1.062 102 S CB -0.446 62.763 63.200 0.016 0.000 0.931 102 S HN 0.658 nan 8.310 nan 0.000 0.440 103 S N 0.881 116.600 115.700 0.031 0.000 2.382 103 S HA -0.027 4.443 4.470 0.000 0.000 0.228 103 S C 1.863 176.489 174.600 0.043 0.000 1.027 103 S CA 1.354 59.575 58.200 0.035 0.000 0.991 103 S CB -0.798 62.422 63.200 0.034 0.000 0.823 103 S HN 0.611 nan 8.310 nan 0.000 0.469 104 I N 1.906 122.502 120.570 0.044 0.000 2.202 104 I HA -0.117 4.053 4.170 0.000 0.000 0.242 104 I C 2.869 179.024 176.117 0.063 0.000 1.091 104 I CA 1.540 62.870 61.300 0.049 0.000 1.368 104 I CB -0.424 37.600 38.000 0.040 0.000 1.058 104 I HN 0.352 nan 8.210 nan 0.000 0.410 105 E N 0.408 120.647 120.200 0.065 0.000 2.110 105 E HA -0.240 4.110 4.350 0.000 0.000 0.193 105 E C 2.321 178.970 176.600 0.081 0.000 0.988 105 E CA 1.245 57.698 56.400 0.089 0.000 0.804 105 E CB -0.063 29.697 29.700 0.099 0.000 0.745 105 E HN 0.184 nan 8.360 nan 0.000 0.458 106 K N 1.068 121.504 120.400 0.059 0.000 2.057 106 K HA -0.149 4.171 4.320 0.000 0.000 0.207 106 K C 1.974 178.597 176.600 0.039 0.000 1.049 106 K CA 1.159 57.471 56.287 0.042 0.000 0.931 106 K CB -0.152 32.365 32.500 0.029 0.000 0.714 106 K HN 0.022 nan 8.250 nan 0.000 0.440 107 K N 0.412 120.849 120.400 0.062 0.000 1.985 107 K HA 0.025 4.345 4.320 0.000 0.000 0.210 107 K C 2.297 178.999 176.600 0.170 0.000 1.047 107 K CA 1.927 58.272 56.287 0.096 0.000 0.932 107 K CB -0.620 31.951 32.500 0.117 0.000 0.716 107 K HN 0.325 nan 8.250 nan 0.000 0.439 108 L N 0.922 122.256 121.223 0.186 0.000 2.217 108 L HA -0.086 4.254 4.340 0.000 0.000 0.211 108 L C 2.312 179.311 176.870 0.215 0.000 1.107 108 L CA 0.586 55.587 54.840 0.267 0.000 0.783 108 L CB -0.276 41.865 42.059 0.138 0.000 0.919 108 L HN 0.055 nan 8.230 nan 0.000 0.442 109 S N 0.124 115.886 115.700 0.103 0.000 2.423 109 S HA -0.110 4.360 4.470 0.000 0.000 0.231 109 S C 2.170 176.764 174.600 -0.010 0.000 1.014 109 S CA 1.015 59.242 58.200 0.044 0.000 0.965 109 S CB -0.133 63.092 63.200 0.042 0.000 0.785 109 S HN 0.496 nan 8.310 nan 0.000 0.495 110 A N 0.143 122.909 122.820 -0.089 0.000 2.070 110 A HA 0.015 4.335 4.320 0.000 0.000 0.220 110 A C 1.580 178.941 177.584 -0.371 0.000 1.159 110 A CA 1.148 53.020 52.037 -0.276 0.000 0.656 110 A CB -0.512 18.222 19.000 -0.442 0.000 0.800 110 A HN 0.510 nan 8.150 nan 0.000 0.453 111 F N -1.002 118.942 119.950 -0.009 0.000 2.315 111 F HA 0.281 4.808 4.527 0.000 0.000 0.284 111 F C 1.304 177.094 175.800 -0.016 0.000 1.049 111 F CA 0.478 58.471 58.000 -0.010 0.000 1.323 111 F CB 0.100 39.094 39.000 -0.009 0.000 1.113 111 F HN -0.091 nan 8.300 nan 0.000 0.544 112 R N 0.382 120.989 120.500 0.178 0.000 2.744 112 R HA 0.271 4.611 4.340 0.000 0.000 0.279 112 R C -2.087 174.214 176.300 0.003 0.000 0.977 112 R CA -1.705 54.435 56.100 0.068 0.000 0.906 112 R CB 1.665 32.000 30.300 0.058 0.000 1.197 112 R HN -0.193 nan 8.270 nan 0.000 0.463 113 P HA -0.033 nan 4.420 nan 0.000 0.222 113 P C 0.186 177.314 177.300 -0.286 0.000 1.153 113 P CA 0.892 63.927 63.100 -0.108 0.000 0.798 113 P CB 0.452 32.101 31.700 -0.085 0.000 0.796 114 A N 0.601 123.231 122.820 -0.317 0.000 3.214 114 A HA 0.437 4.757 4.320 0.000 0.000 0.304 114 A C -2.417 175.006 177.584 -0.270 0.000 0.969 114 A CA -1.395 50.268 52.037 -0.624 0.000 0.986 114 A CB -0.192 18.574 19.000 -0.390 0.000 1.073 114 A HN 0.054 nan 8.150 nan 0.000 0.487 115 P HA 0.175 nan 4.420 nan 0.000 0.271 115 P C -0.587 176.778 177.300 0.107 0.000 1.220 115 P CA 0.135 63.252 63.100 0.027 0.000 0.768 115 P CB 0.597 32.333 31.700 0.059 0.000 0.848 116 R N 2.138 122.684 120.500 0.077 0.000 2.210 116 R HA 0.430 4.770 4.340 0.000 0.000 0.338 116 R C -0.414 175.911 176.300 0.042 0.000 1.062 116 R CA -0.497 55.650 56.100 0.078 0.000 0.902 116 R CB 0.578 30.906 30.300 0.047 0.000 1.050 116 R HN 0.276 nan 8.270 nan 0.000 0.461 117 V N 5.787 125.729 119.914 0.048 0.000 2.487 117 V HA 0.459 4.579 4.120 0.000 0.000 0.298 117 V C -0.128 175.974 176.094 0.013 0.000 1.028 117 V CA -0.690 61.623 62.300 0.021 0.000 0.860 117 V CB 1.903 33.750 31.823 0.040 0.000 0.991 117 V HN 0.634 nan 8.190 nan 0.000 0.427 118 I N 4.604 125.167 120.570 -0.010 0.000 2.465 118 I HA 0.572 4.742 4.170 0.000 0.000 0.291 118 I C -0.013 176.120 176.117 0.028 0.000 1.014 118 I CA -0.621 60.690 61.300 0.017 0.000 1.093 118 I CB 1.976 39.964 38.000 -0.019 0.000 1.267 118 I HN 0.536 nan 8.210 nan 0.000 0.431 119 R N 5.099 125.640 120.500 0.068 0.000 2.474 119 R HA 0.679 5.019 4.340 0.000 0.000 0.295 119 R C -1.367 175.007 176.300 0.122 0.000 0.980 119 R CA -0.301 55.845 56.100 0.076 0.000 0.934 119 R CB 1.686 32.023 30.300 0.061 0.000 1.101 119 R HN 0.796 nan 8.270 nan 0.000 0.469 120 C N 5.331 124.707 119.300 0.127 0.000 2.712 120 C HA 0.729 5.189 4.460 0.000 0.000 0.308 120 C C -1.300 173.771 174.990 0.134 0.000 1.201 120 C CA -0.812 58.305 59.018 0.165 0.000 1.554 120 C CB 1.628 29.487 27.740 0.200 0.000 2.117 120 C HN 0.924 nan 8.230 nan 0.000 0.480 121 M N 4.841 124.516 119.600 0.125 0.000 2.259 121 M HA 0.654 5.134 4.480 0.000 0.000 0.304 121 M C -0.226 176.134 176.300 0.099 0.000 1.019 121 M CA 0.256 55.616 55.300 0.099 0.000 0.922 121 M CB 1.519 34.164 32.600 0.074 0.000 1.600 121 M HN 0.945 nan 8.290 nan 0.000 0.433 122 T N 2.538 117.141 114.554 0.082 0.000 2.604 122 T HA 0.898 5.248 4.350 0.000 0.000 0.267 122 T C -1.383 173.334 174.700 0.028 0.000 0.923 122 T CA -0.471 61.667 62.100 0.062 0.000 1.077 122 T CB 0.964 69.868 68.868 0.060 0.000 1.392 122 T HN 0.912 nan 8.240 nan 0.000 0.531 123 N N -1.315 117.388 118.700 0.004 0.000 2.825 123 N HA 0.240 4.980 4.740 0.000 0.000 0.253 123 N C 0.655 176.150 175.510 -0.024 0.000 1.426 123 N CA 0.050 53.092 53.050 -0.014 0.000 0.851 123 N CB 0.396 38.866 38.487 -0.028 0.000 1.470 123 N HN 0.600 nan 8.380 nan 0.000 0.517 124 T N -4.057 110.495 114.554 -0.003 0.000 2.833 124 T HA 0.038 4.388 4.350 0.000 0.000 0.269 124 T C -1.194 173.506 174.700 0.001 0.000 1.054 124 T CA 1.153 63.258 62.100 0.009 0.000 1.135 124 T CB -1.318 67.597 68.868 0.078 0.000 0.869 124 T HN 0.398 nan 8.240 nan 0.000 0.466 125 P HA 0.016 nan 4.420 nan 0.000 0.234 125 P C 1.727 179.007 177.300 -0.033 0.000 1.162 125 P CA 0.476 63.581 63.100 0.009 0.000 0.759 125 P CB -0.594 31.111 31.700 0.008 0.000 0.813 126 V N -3.713 116.156 119.914 -0.075 0.000 2.688 126 V HA -0.210 3.910 4.120 0.000 0.000 0.256 126 V C 2.025 178.013 176.094 -0.177 0.000 1.084 126 V CA 1.644 63.863 62.300 -0.134 0.000 1.103 126 V CB -1.718 29.972 31.823 -0.221 0.000 0.688 126 V HN 0.037 nan 8.190 nan 0.000 0.480 127 V N 1.201 121.014 119.914 -0.167 0.000 2.594 127 V HA -0.122 3.998 4.120 0.000 0.000 0.253 127 V C 2.012 178.039 176.094 -0.113 0.000 1.069 127 V CA 2.224 64.410 62.300 -0.189 0.000 1.082 127 V CB 0.290 32.025 31.823 -0.147 0.000 0.680 127 V HN 0.750 nan 8.190 nan 0.000 0.469 128 V N -2.460 117.419 119.914 -0.058 0.000 3.177 128 V HA 0.462 4.582 4.120 0.000 0.000 0.342 128 V C 0.967 177.049 176.094 -0.020 0.000 1.379 128 V CA -0.086 62.197 62.300 -0.027 0.000 1.191 128 V CB -0.548 31.278 31.823 0.005 0.000 1.167 128 V HN 0.599 nan 8.190 nan 0.000 0.471 129 R N 0.392 120.868 120.500 -0.041 0.000 3.641 129 R HA -0.151 4.189 4.340 0.000 0.000 0.286 129 R C -0.058 176.249 176.300 0.012 0.000 1.153 129 R CA 1.102 57.191 56.100 -0.018 0.000 0.775 129 R CB -1.419 28.879 30.300 -0.003 0.000 1.215 129 R HN 0.657 nan 8.270 nan 0.000 0.474 130 E N -0.242 119.964 120.200 0.010 0.000 3.306 130 E HA 0.157 4.507 4.350 0.000 0.000 0.197 130 E C 0.726 177.345 176.600 0.032 0.000 0.980 130 E CA 0.323 56.743 56.400 0.032 0.000 1.259 130 E CB 0.953 30.671 29.700 0.030 0.000 1.112 130 E HN 0.436 nan 8.360 nan 0.000 0.458 131 G N 0.621 109.438 108.800 0.028 0.000 2.634 131 G HA2 0.439 4.399 3.960 0.000 0.000 0.255 131 G HA3 0.439 4.399 3.960 0.000 0.000 0.255 131 G C -0.346 174.613 174.900 0.099 0.000 1.205 131 G CA -0.136 44.984 45.100 0.034 0.000 0.884 131 G HN 0.173 nan 8.290 nan 0.000 0.549 132 A N 0.544 123.426 122.820 0.103 0.000 2.310 132 A HA 0.718 5.038 4.320 0.000 0.000 0.304 132 A C -0.080 177.606 177.584 0.169 0.000 1.231 132 A CA -0.480 51.676 52.037 0.199 0.000 0.799 132 A CB 1.193 20.275 19.000 0.136 0.000 1.162 132 A HN 0.640 nan 8.150 nan 0.000 0.486 133 T N 2.051 116.712 114.554 0.178 0.000 2.848 133 T HA 0.630 4.980 4.350 0.000 0.000 0.285 133 T C -0.114 174.651 174.700 0.107 0.000 0.995 133 T CA -0.450 61.723 62.100 0.122 0.000 0.970 133 T CB 1.413 70.342 68.868 0.102 0.000 0.976 133 T HN 1.322 nan 8.240 nan 0.000 0.441 134 V N 1.372 121.360 119.914 0.124 0.000 2.864 134 V HA 0.971 5.091 4.120 0.000 0.000 0.314 134 V C -1.367 174.827 176.094 0.167 0.000 1.073 134 V CA -1.253 61.100 62.300 0.089 0.000 0.956 134 V CB 1.404 33.256 31.823 0.048 0.000 1.023 134 V HN 0.949 nan 8.190 nan 0.000 0.435 135 Y N 1.200 121.500 120.300 0.001 0.000 2.562 135 Y HA 0.974 5.524 4.550 0.000 0.000 0.345 135 Y C -0.518 175.380 175.900 -0.003 0.000 1.045 135 Y CA -0.860 57.243 58.100 0.006 0.000 1.028 135 Y CB 1.566 40.026 38.460 0.001 0.000 1.297 135 Y HN 1.090 nan 8.280 nan 0.000 0.463 136 A N 1.785 124.635 122.820 0.050 0.000 2.371 136 A HA 0.721 5.041 4.320 0.000 0.000 0.311 136 A C -0.452 177.196 177.584 0.106 0.000 1.068 136 A CA -0.491 51.538 52.037 -0.013 0.000 0.744 136 A CB 0.905 19.893 19.000 -0.021 0.000 1.239 136 A HN 1.041 nan 8.150 nan 0.000 0.435 137 T N 0.418 115.024 114.554 0.088 0.000 2.882 137 T HA 0.631 4.981 4.350 0.000 0.000 0.287 137 T C 0.697 175.415 174.700 0.029 0.000 0.992 137 T CA 0.096 62.251 62.100 0.092 0.000 1.076 137 T CB 1.385 70.315 68.868 0.103 0.000 0.961 137 T HN 1.139 nan 8.240 nan 0.000 0.490 138 G N 1.324 110.135 108.800 0.019 0.000 2.588 138 G HA2 0.360 4.320 3.960 0.000 0.000 0.278 138 G HA3 0.360 4.320 3.960 0.000 0.000 0.278 138 G C 1.008 175.863 174.900 -0.074 0.000 1.307 138 G CA -0.343 44.746 45.100 -0.017 0.000 1.016 138 G HN 0.770 nan 8.290 nan 0.000 0.503 139 T N -0.004 114.441 114.554 -0.182 0.000 2.788 139 T HA -0.106 4.244 4.350 0.000 0.000 0.268 139 T C 1.521 175.981 174.700 -0.400 0.000 1.044 139 T CA 1.558 63.438 62.100 -0.367 0.000 1.139 139 T CB -0.223 68.251 68.868 -0.656 0.000 0.867 139 T HN 0.554 nan 8.240 nan 0.000 0.454 140 H N 0.083 119.161 119.070 0.013 0.000 2.652 140 H HA 0.587 5.143 4.556 0.000 0.000 0.274 140 H C 0.900 176.234 175.328 0.010 0.000 1.021 140 H CA -0.342 55.712 56.048 0.011 0.000 1.187 140 H CB -0.106 29.664 29.762 0.012 0.000 1.505 140 H HN 0.303 nan 8.280 nan 0.000 0.530 141 A N 2.005 124.870 122.820 0.075 0.000 2.488 141 A HA 0.121 4.441 4.320 0.000 0.000 0.249 141 A C 0.533 178.142 177.584 0.043 0.000 1.083 141 A CA -0.180 51.887 52.037 0.051 0.000 0.768 141 A CB 0.291 19.313 19.000 0.036 0.000 1.017 141 A HN 0.354 nan 8.150 nan 0.000 0.496 142 Q N 1.414 121.237 119.800 0.038 0.000 2.317 142 Q HA 0.274 4.614 4.340 0.000 0.000 0.229 142 Q C 1.156 177.174 176.000 0.030 0.000 0.984 142 Q CA -0.692 55.130 55.803 0.032 0.000 0.911 142 Q CB 0.877 29.631 28.738 0.027 0.000 1.217 142 Q HN 0.514 nan 8.270 nan 0.000 0.501 143 V N 0.925 120.857 119.914 0.030 0.000 2.407 143 V HA -0.239 3.881 4.120 0.000 0.000 0.248 143 V C 1.792 177.911 176.094 0.041 0.000 1.055 143 V CA 1.728 64.048 62.300 0.034 0.000 1.049 143 V CB -0.459 31.382 31.823 0.031 0.000 0.662 143 V HN 0.714 nan 8.190 nan 0.000 0.455 144 E N 0.006 120.236 120.200 0.051 0.000 2.268 144 E HA -0.169 4.181 4.350 0.000 0.000 0.195 144 E C 1.854 178.488 176.600 0.057 0.000 0.995 144 E CA 0.923 57.379 56.400 0.094 0.000 0.836 144 E CB -0.244 29.525 29.700 0.114 0.000 0.763 144 E HN 0.642 nan 8.360 nan 0.000 0.491 145 D N 0.113 120.523 120.400 0.017 0.000 2.117 145 D HA -0.100 4.540 4.640 0.000 0.000 0.198 145 D C 1.967 178.213 176.300 -0.090 0.000 0.982 145 D CA 1.396 55.380 54.000 -0.027 0.000 0.828 145 D CB -0.578 40.212 40.800 -0.016 0.000 0.967 145 D HN 0.285 nan 8.370 nan 0.000 0.464 146 G N 0.516 109.289 108.800 -0.045 0.000 2.408 146 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 146 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 146 G C 1.716 176.521 174.900 -0.157 0.000 1.150 146 G CA 0.228 45.299 45.100 -0.048 0.000 0.776 146 G HN 0.198 nan 8.290 nan 0.000 0.542 147 R N -0.391 120.035 120.500 -0.122 0.000 2.075 147 R HA 0.103 4.443 4.340 0.000 0.000 0.232 147 R C 2.548 178.516 176.300 -0.554 0.000 1.126 147 R CA 0.959 56.921 56.100 -0.231 0.000 0.963 147 R CB -0.532 29.704 30.300 -0.108 0.000 0.858 147 R HN 0.386 nan 8.270 nan 0.000 0.435 148 L N 0.534 121.418 121.223 -0.566 0.000 2.012 148 L HA -0.227 4.113 4.340 0.000 0.000 0.210 148 L C 2.478 179.135 176.870 -0.356 0.000 1.073 148 L CA 1.409 55.876 54.840 -0.622 0.000 0.748 148 L CB -0.137 41.819 42.059 -0.170 0.000 0.891 148 L HN 0.173 nan 8.230 nan 0.000 0.431 149 M N 0.212 119.603 119.600 -0.349 0.000 2.086 149 M HA -0.260 4.220 4.480 0.000 0.000 0.261 149 M C 2.091 178.135 176.300 -0.427 0.000 1.067 149 M CA 2.318 57.378 55.300 -0.399 0.000 1.116 149 M CB -0.400 31.840 32.600 -0.601 0.000 1.348 149 M HN 0.349 nan 8.290 nan 0.000 0.407 150 E N -0.630 119.266 120.200 -0.507 0.000 2.058 150 E HA -0.255 4.095 4.350 0.000 0.000 0.194 150 E C 2.100 178.623 176.600 -0.129 0.000 0.997 150 E CA 1.785 58.033 56.400 -0.254 0.000 0.801 150 E CB -0.188 29.458 29.700 -0.090 0.000 0.746 150 E HN 0.588 nan 8.360 nan 0.000 0.450 151 Q N -0.074 119.622 119.800 -0.173 0.000 2.030 151 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 151 Q C 2.380 178.517 176.000 0.227 0.000 0.986 151 Q CA 1.347 57.134 55.803 -0.028 0.000 0.843 151 Q CB -0.436 28.137 28.738 -0.276 0.000 0.904 151 Q HN 0.335 nan 8.270 nan 0.000 0.420 152 L N 0.533 121.870 121.223 0.190 0.000 2.012 152 L HA -0.167 4.173 4.340 0.000 0.000 0.210 152 L C 2.029 178.944 176.870 0.075 0.000 1.073 152 L CA 1.595 56.439 54.840 0.006 0.000 0.748 152 L CB -0.638 41.361 42.059 -0.100 0.000 0.891 152 L HN 0.184 nan 8.230 nan 0.000 0.431 153 L N -1.275 120.010 121.223 0.105 0.000 2.395 153 L HA 0.015 4.355 4.340 0.000 0.000 0.218 153 L C 2.333 179.260 176.870 0.094 0.000 1.130 153 L CA 0.995 55.934 54.840 0.164 0.000 0.826 153 L CB -1.131 41.001 42.059 0.121 0.000 0.941 153 L HN 0.295 nan 8.230 nan 0.000 0.451 154 S N -0.121 115.613 115.700 0.056 0.000 2.481 154 S HA -0.089 4.381 4.470 0.000 0.000 0.231 154 S C 2.054 176.699 174.600 0.075 0.000 0.996 154 S CA 1.053 59.279 58.200 0.043 0.000 0.942 154 S CB 0.051 63.264 63.200 0.022 0.000 0.768 154 S HN 0.616 nan 8.310 nan 0.000 0.520 155 S N 1.361 117.119 115.700 0.097 0.000 2.474 155 S HA -0.045 4.425 4.470 0.000 0.000 0.235 155 S C 1.390 176.034 174.600 0.074 0.000 0.997 155 S CA 0.905 59.156 58.200 0.087 0.000 0.949 155 S CB -0.409 62.816 63.200 0.043 0.000 0.766 155 S HN 0.480 nan 8.310 nan 0.000 0.517 156 V N -3.183 116.776 119.914 0.075 0.000 3.253 156 V HA 0.796 4.916 4.120 0.000 0.000 0.320 156 V C 0.692 176.800 176.094 0.023 0.000 1.442 156 V CA -0.107 62.204 62.300 0.018 0.000 1.097 156 V CB -0.485 31.297 31.823 -0.068 0.000 1.008 156 V HN 0.748 nan 8.190 nan 0.000 0.463 157 G N 0.343 109.178 108.800 0.059 0.000 2.332 157 G HA2 0.190 4.150 3.960 0.000 0.000 0.265 157 G HA3 0.190 4.150 3.960 0.000 0.000 0.265 157 G C -1.178 173.802 174.900 0.133 0.000 1.329 157 G CA -0.316 44.839 45.100 0.093 0.000 0.949 157 G HN 0.378 nan 8.290 nan 0.000 0.476 158 F N 0.862 120.829 119.950 0.029 0.000 2.529 158 F HA 0.598 5.125 4.527 0.000 0.000 0.365 158 F C 0.492 176.327 175.800 0.059 0.000 1.102 158 F CA -0.134 57.887 58.000 0.035 0.000 1.271 158 F CB 0.855 39.866 39.000 0.018 0.000 1.120 158 F HN 0.664 nan 8.300 nan 0.000 0.579 159 C N 5.777 124.584 119.300 -0.822 0.000 2.782 159 C HA 0.732 5.192 4.460 0.000 0.000 0.328 159 C C -0.782 173.783 174.990 -0.710 0.000 1.145 159 C CA -0.073 58.597 59.018 -0.579 0.000 1.358 159 C CB 0.941 28.591 27.740 -0.149 0.000 1.841 159 C HN 1.057 nan 8.230 nan 0.000 0.477 160 T N 3.080 117.371 114.554 -0.440 0.000 2.932 160 T HA 0.386 4.736 4.350 0.000 0.000 0.318 160 T C -1.318 173.199 174.700 -0.304 0.000 1.265 160 T CA -0.234 61.700 62.100 -0.277 0.000 1.036 160 T CB 1.626 70.352 68.868 -0.237 0.000 1.209 160 T HN 0.891 nan 8.240 nan 0.000 0.484 161 E N 1.996 121.907 120.200 -0.482 0.000 2.354 161 E HA 0.519 4.869 4.350 0.000 0.000 0.269 161 E C -0.317 176.042 176.600 -0.403 0.000 1.036 161 E CA -0.527 55.347 56.400 -0.876 0.000 0.876 161 E CB 0.726 30.005 29.700 -0.703 0.000 1.009 161 E HN 0.526 nan 8.360 nan 0.000 0.416 162 V N 0.682 120.384 119.914 -0.353 0.000 3.130 162 V HA 0.462 4.582 4.120 0.000 0.000 0.310 162 V C -0.532 175.480 176.094 -0.137 0.000 1.158 162 V CA -1.165 61.034 62.300 -0.169 0.000 1.029 162 V CB 1.835 33.602 31.823 -0.093 0.000 1.057 162 V HN 0.566 nan 8.190 nan 0.000 0.436 163 E N 1.230 121.382 120.200 -0.080 0.000 2.414 163 E HA 0.062 4.412 4.350 0.000 0.000 0.263 163 E C 0.864 177.440 176.600 -0.039 0.000 1.000 163 E CA 0.519 56.887 56.400 -0.054 0.000 0.914 163 E CB 1.216 30.895 29.700 -0.035 0.000 0.948 163 E HN 0.951 nan 8.360 nan 0.000 0.444 164 E N 2.101 122.284 120.200 -0.029 0.000 2.160 164 E HA -0.236 4.114 4.350 0.000 0.000 0.195 164 E C 0.846 177.444 176.600 -0.003 0.000 0.991 164 E CA 1.425 57.818 56.400 -0.011 0.000 0.810 164 E CB 0.223 29.921 29.700 -0.003 0.000 0.742 164 E HN 0.454 nan 8.360 nan 0.000 0.466 165 D N -0.063 120.333 120.400 -0.006 0.000 2.378 165 D HA -0.162 4.478 4.640 0.000 0.000 0.222 165 D C 1.702 178.004 176.300 0.002 0.000 0.980 165 D CA 0.534 54.534 54.000 -0.000 0.000 0.907 165 D CB -0.313 40.486 40.800 -0.002 0.000 0.899 165 D HN 0.339 nan 8.370 nan 0.000 0.527 166 L N -0.265 120.957 121.223 -0.001 0.000 2.509 166 L HA 0.188 4.528 4.340 0.000 0.000 0.222 166 L C 2.283 179.161 176.870 0.014 0.000 1.123 166 L CA 0.048 54.891 54.840 0.005 0.000 0.856 166 L CB -0.115 41.945 42.059 0.001 0.000 0.985 166 L HN -0.020 nan 8.230 nan 0.000 0.456 167 I N 0.160 120.739 120.570 0.015 0.000 2.315 167 I HA -0.251 3.919 4.170 0.000 0.000 0.248 167 I C 1.962 178.098 176.117 0.031 0.000 1.117 167 I CA 1.050 62.365 61.300 0.026 0.000 1.404 167 I CB -0.276 37.742 38.000 0.030 0.000 1.071 167 I HN 0.252 nan 8.210 nan 0.000 0.419 168 D N 1.344 121.761 120.400 0.028 0.000 2.117 168 D HA -0.160 4.480 4.640 0.000 0.000 0.197 168 D C 2.281 178.600 176.300 0.031 0.000 0.987 168 D CA 1.598 55.617 54.000 0.030 0.000 0.829 168 D CB -0.169 40.647 40.800 0.027 0.000 0.961 168 D HN 0.349 nan 8.370 nan 0.000 0.460 169 A N 0.657 123.494 122.820 0.027 0.000 1.877 169 A HA -0.137 4.183 4.320 0.000 0.000 0.216 169 A C 2.553 180.157 177.584 0.034 0.000 1.186 169 A CA 1.253 53.307 52.037 0.028 0.000 0.620 169 A CB -0.814 18.198 19.000 0.021 0.000 0.822 169 A HN 0.142 nan 8.150 nan 0.000 0.443 170 V N 0.103 120.037 119.914 0.033 0.000 2.332 170 V HA -0.267 3.853 4.120 0.000 0.000 0.248 170 V C 2.747 178.862 176.094 0.035 0.000 1.055 170 V CA 2.511 64.834 62.300 0.038 0.000 1.038 170 V CB -1.371 30.480 31.823 0.047 0.000 0.651 170 V HN 0.642 nan 8.190 nan 0.000 0.450 171 T N 0.439 115.014 114.554 0.036 0.000 2.665 171 T HA -0.176 4.174 4.350 0.000 0.000 0.268 171 T C 1.885 176.602 174.700 0.028 0.000 1.035 171 T CA 1.699 63.817 62.100 0.030 0.000 1.151 171 T CB -0.713 68.177 68.868 0.036 0.000 0.862 171 T HN 0.630 nan 8.240 nan 0.000 0.438 172 G N 0.503 109.334 108.800 0.051 0.000 2.443 172 G HA2 -0.022 3.938 3.960 0.000 0.000 0.219 172 G HA3 -0.022 3.938 3.960 0.000 0.000 0.219 172 G C 1.412 176.394 174.900 0.136 0.000 1.131 172 G CA 0.540 45.697 45.100 0.095 0.000 0.775 172 G HN 0.370 nan 8.290 nan 0.000 0.547 173 L N 1.084 122.355 121.223 0.080 0.000 2.208 173 L HA 0.210 4.550 4.340 0.000 0.000 0.196 173 L C 2.898 179.773 176.870 0.008 0.000 1.130 173 L CA 2.500 57.389 54.840 0.083 0.000 0.791 173 L CB -0.589 41.498 42.059 0.047 0.000 0.969 173 L HN 0.200 nan 8.230 nan 0.000 0.468 174 S N -1.274 114.418 115.700 -0.013 0.000 2.470 174 S HA 0.135 4.605 4.470 0.000 0.000 0.222 174 S C 1.935 176.492 174.600 -0.072 0.000 1.024 174 S CA 0.228 58.402 58.200 -0.044 0.000 0.931 174 S CB -0.825 62.376 63.200 0.002 0.000 0.791 174 S HN 0.445 nan 8.310 nan 0.000 0.513 175 G N 1.839 110.609 108.800 -0.050 0.000 2.433 175 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 175 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 175 G C 1.537 176.359 174.900 -0.129 0.000 1.186 175 G CA 1.031 46.099 45.100 -0.054 0.000 0.779 175 G HN 0.576 nan 8.290 nan 0.000 0.543 176 S N 0.630 116.208 115.700 -0.203 0.000 2.470 176 S HA 0.084 4.554 4.470 0.000 0.000 0.225 176 S C 2.445 176.516 174.600 -0.882 0.000 1.006 176 S CA 0.720 58.672 58.200 -0.414 0.000 0.934 176 S CB -0.201 62.821 63.200 -0.298 0.000 0.778 176 S HN 0.542 nan 8.310 nan 0.000 0.517 177 G N 3.184 111.564 108.800 -0.700 0.000 2.556 177 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 177 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 177 G C -0.808 173.777 174.900 -0.524 0.000 1.156 177 G CA 1.089 45.817 45.100 -0.621 0.000 0.766 177 G HN 0.427 nan 8.290 nan 0.000 0.583 178 P HA -0.058 nan 4.420 nan 0.000 0.216 178 P C 2.166 179.033 177.300 -0.722 0.000 1.150 178 P CA 1.963 64.684 63.100 -0.631 0.000 0.837 178 P CB -0.204 31.238 31.700 -0.429 0.000 0.786 179 A N -1.305 121.311 122.820 -0.339 0.000 1.933 179 A HA -0.228 4.092 4.320 0.000 0.000 0.218 179 A C 1.937 179.540 177.584 0.032 0.000 1.175 179 A CA 1.454 53.474 52.037 -0.028 0.000 0.628 179 A CB -1.832 17.172 19.000 0.006 0.000 0.814 179 A HN 0.110 nan 8.150 nan 0.000 0.444 180 Y N -0.053 120.204 120.300 -0.071 0.000 2.181 180 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 180 Y C 2.930 178.788 175.900 -0.070 0.000 1.146 180 Y CA 0.174 58.238 58.100 -0.059 0.000 1.164 180 Y CB -1.465 36.947 38.460 -0.079 0.000 0.982 180 Y HN 0.311 nan 8.280 nan 0.000 0.515 181 A N 0.131 122.924 122.820 -0.046 0.000 1.877 181 A HA -0.154 4.166 4.320 0.000 0.000 0.216 181 A C 2.004 179.560 177.584 -0.046 0.000 1.186 181 A CA 1.641 53.605 52.037 -0.122 0.000 0.620 181 A CB -1.252 17.562 19.000 -0.309 0.000 0.822 181 A HN 0.320 nan 8.150 nan 0.000 0.443 182 F N 0.765 120.743 119.950 0.046 0.000 2.134 182 F HA -0.107 4.420 4.527 0.000 0.000 0.299 182 F C 2.747 178.577 175.800 0.050 0.000 1.097 182 F CA 1.502 59.524 58.000 0.036 0.000 1.264 182 F CB -1.459 37.552 39.000 0.018 0.000 1.001 182 F HN 0.132 nan 8.300 nan 0.000 0.479 183 T N 0.052 114.746 114.554 0.233 0.000 2.708 183 T HA -0.165 4.185 4.350 0.000 0.000 0.266 183 T C 2.331 177.112 174.700 0.135 0.000 1.037 183 T CA 1.435 63.632 62.100 0.163 0.000 1.146 183 T CB -0.704 68.252 68.868 0.148 0.000 0.865 183 T HN 0.274 nan 8.240 nan 0.000 0.435 184 A N 1.080 123.980 122.820 0.134 0.000 1.902 184 A HA 0.021 4.341 4.320 0.000 0.000 0.217 184 A C 2.306 179.957 177.584 0.111 0.000 1.181 184 A CA 1.204 53.318 52.037 0.129 0.000 0.623 184 A CB -0.812 18.270 19.000 0.136 0.000 0.818 184 A HN 0.471 nan 8.150 nan 0.000 0.443 185 L N -0.862 120.432 121.223 0.119 0.000 2.109 185 L HA -0.149 4.191 4.340 0.000 0.000 0.207 185 L C 2.377 179.303 176.870 0.093 0.000 1.086 185 L CA 1.505 56.410 54.840 0.109 0.000 0.760 185 L CB -0.471 41.672 42.059 0.141 0.000 0.910 185 L HN 0.398 nan 8.230 nan 0.000 0.437 186 D N 0.152 120.613 120.400 0.103 0.000 2.097 186 D HA -0.181 4.459 4.640 0.000 0.000 0.195 186 D C 2.143 178.479 176.300 0.059 0.000 0.989 186 D CA 1.480 55.524 54.000 0.074 0.000 0.827 186 D CB 0.174 41.019 40.800 0.076 0.000 0.966 186 D HN 0.239 nan 8.370 nan 0.000 0.456 187 A N 0.040 122.901 122.820 0.068 0.000 1.898 187 A HA -0.059 4.261 4.320 0.000 0.000 0.216 187 A C 2.481 180.092 177.584 0.044 0.000 1.181 187 A CA 0.995 53.066 52.037 0.056 0.000 0.620 187 A CB -0.836 18.205 19.000 0.069 0.000 0.819 187 A HN 0.346 nan 8.150 nan 0.000 0.442 188 L N -0.648 120.604 121.223 0.049 0.000 2.042 188 L HA -0.235 4.105 4.340 0.000 0.000 0.210 188 L C 3.120 180.006 176.870 0.027 0.000 1.076 188 L CA 1.166 56.026 54.840 0.033 0.000 0.749 188 L CB -0.550 41.531 42.059 0.038 0.000 0.893 188 L HN 0.447 nan 8.230 nan 0.000 0.432 189 A N -0.277 122.563 122.820 0.033 0.000 1.908 189 A HA -0.259 4.061 4.320 0.000 0.000 0.218 189 A C 1.936 179.532 177.584 0.019 0.000 1.181 189 A CA 2.091 54.144 52.037 0.026 0.000 0.627 189 A CB -0.577 18.440 19.000 0.029 0.000 0.818 189 A HN 0.363 nan 8.150 nan 0.000 0.445 190 D N -0.359 120.054 120.400 0.022 0.000 2.123 190 D HA -0.094 4.546 4.640 0.000 0.000 0.196 190 D C 2.091 178.398 176.300 0.012 0.000 0.992 190 D CA 1.477 55.487 54.000 0.017 0.000 0.833 190 D CB -0.694 40.118 40.800 0.020 0.000 0.954 190 D HN 0.433 nan 8.370 nan 0.000 0.455 191 G N 0.318 109.125 108.800 0.011 0.000 2.421 191 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 191 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 191 G C 1.729 176.631 174.900 0.003 0.000 1.171 191 G CA 1.150 46.253 45.100 0.005 0.000 0.775 191 G HN 0.405 nan 8.290 nan 0.000 0.543 192 G N 0.398 109.201 108.800 0.005 0.000 2.446 192 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 192 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 192 G C 1.798 176.700 174.900 0.003 0.000 1.168 192 G CA 1.330 46.432 45.100 0.004 0.000 0.771 192 G HN 0.334 nan 8.290 nan 0.000 0.551 193 V N 0.804 120.721 119.914 0.005 0.000 2.343 193 V HA -0.155 3.965 4.120 0.000 0.000 0.247 193 V C 2.672 178.767 176.094 0.002 0.000 1.051 193 V CA 2.198 64.500 62.300 0.004 0.000 1.036 193 V CB -0.414 31.413 31.823 0.005 0.000 0.654 193 V HN 0.415 nan 8.190 nan 0.000 0.451 194 K N -0.450 119.951 120.400 0.002 0.000 2.103 194 K HA -0.183 4.137 4.320 0.000 0.000 0.207 194 K C 1.770 178.369 176.600 -0.002 0.000 1.048 194 K CA 1.420 57.708 56.287 0.000 0.000 0.930 194 K CB -0.060 32.440 32.500 0.000 0.000 0.716 194 K HN 0.279 nan 8.250 nan 0.000 0.444 195 M N -0.661 118.938 119.600 -0.002 0.000 2.563 195 M HA 0.153 4.633 4.480 0.000 0.000 0.231 195 M C 0.999 177.297 176.300 -0.004 0.000 1.136 195 M CA 0.688 55.985 55.300 -0.004 0.000 1.026 195 M CB 0.355 32.952 32.600 -0.006 0.000 1.597 195 M HN 0.431 nan 8.290 nan 0.000 0.495 196 G N 0.318 109.117 108.800 -0.002 0.000 2.192 196 G HA2 -0.154 3.807 3.960 0.000 0.000 0.193 196 G HA3 -0.154 3.807 3.960 0.000 0.000 0.193 196 G C 0.006 174.905 174.900 -0.001 0.000 0.999 196 G CA -0.549 44.549 45.100 -0.002 0.000 0.659 196 G HN 0.388 nan 8.290 nan 0.000 0.503 197 L N 1.587 122.810 121.223 -0.000 0.000 2.371 197 L HA 0.397 4.737 4.340 0.000 0.000 0.272 197 L C -1.710 175.161 176.870 0.002 0.000 1.124 197 L CA -1.941 52.899 54.840 0.001 0.000 0.816 197 L CB 0.693 42.753 42.059 0.002 0.000 1.129 197 L HN -0.100 nan 8.230 nan 0.000 0.448 198 P HA 0.022 nan 4.420 nan 0.000 0.266 198 P C 0.125 177.427 177.300 0.003 0.000 1.195 198 P CA -0.285 62.816 63.100 0.002 0.000 0.768 198 P CB 0.613 32.313 31.700 0.001 0.000 0.838 199 R N 4.153 124.655 120.500 0.003 0.000 2.096 199 R HA -0.188 4.152 4.340 0.000 0.000 0.240 199 R C 2.115 178.419 176.300 0.006 0.000 1.139 199 R CA 1.986 58.088 56.100 0.005 0.000 0.952 199 R CB -0.797 29.505 30.300 0.003 0.000 0.854 199 R HN 0.332 nan 8.270 nan 0.000 0.436 200 R N -0.469 120.033 120.500 0.004 0.000 2.083 200 R HA -0.138 4.203 4.340 0.000 0.000 0.237 200 R C 2.207 178.511 176.300 0.007 0.000 1.137 200 R CA 1.787 57.889 56.100 0.004 0.000 0.951 200 R CB -0.537 29.764 30.300 0.002 0.000 0.851 200 R HN 0.313 nan 8.270 nan 0.000 0.434 201 L N 0.468 121.694 121.223 0.006 0.000 2.046 201 L HA -0.072 4.268 4.340 0.000 0.000 0.208 201 L C 2.213 179.088 176.870 0.009 0.000 1.077 201 L CA 2.138 56.982 54.840 0.007 0.000 0.747 201 L CB -0.604 41.458 42.059 0.004 0.000 0.896 201 L HN 0.253 nan 8.230 nan 0.000 0.432 202 A N -1.149 121.677 122.820 0.009 0.000 1.902 202 A HA -0.154 4.166 4.320 0.000 0.000 0.217 202 A C 2.257 179.852 177.584 0.019 0.000 1.181 202 A CA 2.027 54.071 52.037 0.012 0.000 0.623 202 A CB -1.123 17.884 19.000 0.011 0.000 0.818 202 A HN 0.307 nan 8.150 nan 0.000 0.443 203 V N 0.084 120.010 119.914 0.020 0.000 2.295 203 V HA -0.262 3.858 4.120 0.000 0.000 0.246 203 V C 2.685 178.796 176.094 0.029 0.000 1.049 203 V CA 2.438 64.754 62.300 0.027 0.000 1.024 203 V CB -0.830 31.006 31.823 0.023 0.000 0.648 203 V HN 0.654 nan 8.190 nan 0.000 0.447 204 R N 0.404 120.917 120.500 0.022 0.000 2.080 204 R HA -0.126 4.214 4.340 0.000 0.000 0.236 204 R C 2.080 178.392 176.300 0.021 0.000 1.137 204 R CA 1.910 58.023 56.100 0.021 0.000 0.943 204 R CB -0.883 29.426 30.300 0.014 0.000 0.846 204 R HN 0.487 nan 8.270 nan 0.000 0.431 205 L N -0.819 120.414 121.223 0.018 0.000 2.056 205 L HA -0.011 4.329 4.340 0.000 0.000 0.207 205 L C 2.434 179.316 176.870 0.020 0.000 1.078 205 L CA 1.476 56.325 54.840 0.015 0.000 0.749 205 L CB -0.939 41.126 42.059 0.011 0.000 0.901 205 L HN 0.502 nan 8.230 nan 0.000 0.433 206 G N -0.351 108.464 108.800 0.025 0.000 2.421 206 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 206 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 206 G C 1.763 176.686 174.900 0.038 0.000 1.171 206 G CA 0.858 45.977 45.100 0.031 0.000 0.775 206 G HN 0.466 nan 8.290 nan 0.000 0.543 207 A N 0.053 122.900 122.820 0.044 0.000 1.898 207 A HA -0.062 4.258 4.320 0.000 0.000 0.216 207 A C 2.324 179.931 177.584 0.038 0.000 1.181 207 A CA 2.239 54.307 52.037 0.051 0.000 0.620 207 A CB -0.481 18.556 19.000 0.062 0.000 0.819 207 A HN 0.397 nan 8.150 nan 0.000 0.442 208 Q N -0.057 119.761 119.800 0.029 0.000 2.084 208 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 208 Q C 2.058 178.069 176.000 0.018 0.000 0.978 208 Q CA 2.149 57.964 55.803 0.021 0.000 0.844 208 Q CB -0.630 28.117 28.738 0.016 0.000 0.898 208 Q HN 0.566 nan 8.270 nan 0.000 0.426 209 A N 0.024 122.856 122.820 0.019 0.000 1.883 209 A HA -0.169 4.151 4.320 0.000 0.000 0.217 209 A C 2.016 179.612 177.584 0.019 0.000 1.186 209 A CA 1.573 53.620 52.037 0.016 0.000 0.624 209 A CB -0.945 18.065 19.000 0.016 0.000 0.822 209 A HN 0.462 nan 8.150 nan 0.000 0.444 210 L N -0.531 120.707 121.223 0.025 0.000 2.017 210 L HA -0.107 4.233 4.340 0.000 0.000 0.208 210 L C 2.363 179.244 176.870 0.018 0.000 1.073 210 L CA 2.005 56.860 54.840 0.025 0.000 0.745 210 L CB -0.547 41.530 42.059 0.029 0.000 0.894 210 L HN 0.475 nan 8.230 nan 0.000 0.432 211 L N -1.084 120.150 121.223 0.019 0.000 2.012 211 L HA -0.127 4.213 4.340 0.000 0.000 0.210 211 L C 2.286 179.164 176.870 0.014 0.000 1.073 211 L CA 1.764 56.614 54.840 0.017 0.000 0.748 211 L CB -0.919 41.152 42.059 0.020 0.000 0.891 211 L HN 0.408 nan 8.230 nan 0.000 0.431 212 G N -1.153 107.653 108.800 0.010 0.000 2.418 212 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 212 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 212 G C 1.602 176.506 174.900 0.007 0.000 1.158 212 G CA 0.703 45.805 45.100 0.003 0.000 0.771 212 G HN 0.579 nan 8.290 nan 0.000 0.545 213 A N 1.212 124.039 122.820 0.012 0.000 1.898 213 A HA 0.304 4.624 4.320 0.000 0.000 0.216 213 A C 2.835 180.429 177.584 0.016 0.000 1.181 213 A CA 2.188 54.234 52.037 0.014 0.000 0.620 213 A CB -0.854 18.157 19.000 0.017 0.000 0.819 213 A HN 0.770 nan 8.150 nan 0.000 0.442 214 A N -0.146 122.683 122.820 0.015 0.000 1.883 214 A HA -0.222 4.098 4.320 0.000 0.000 0.217 214 A C 2.155 179.760 177.584 0.035 0.000 1.186 214 A CA 2.146 54.189 52.037 0.011 0.000 0.624 214 A CB -0.535 18.466 19.000 0.002 0.000 0.822 214 A HN 0.547 nan 8.150 nan 0.000 0.444 215 K N -1.021 119.410 120.400 0.052 0.000 2.032 215 K HA -0.142 4.178 4.320 0.000 0.000 0.209 215 K C 2.157 178.846 176.600 0.148 0.000 1.048 215 K CA 1.789 58.143 56.287 0.112 0.000 0.927 215 K CB -0.263 32.255 32.500 0.031 0.000 0.712 215 K HN 0.521 nan 8.250 nan 0.000 0.441 216 M N 0.359 119.995 119.600 0.060 0.000 2.080 216 M HA -0.208 4.272 4.480 0.000 0.000 0.260 216 M C 2.183 178.527 176.300 0.073 0.000 1.068 216 M CA 1.169 56.502 55.300 0.055 0.000 1.109 216 M CB -0.280 32.335 32.600 0.024 0.000 1.342 216 M HN 0.194 nan 8.290 nan 0.000 0.405 217 L N 0.649 121.897 121.223 0.041 0.000 2.017 217 L HA -0.166 4.174 4.340 0.000 0.000 0.208 217 L C 2.087 178.957 176.870 -0.000 0.000 1.073 217 L CA 1.841 56.685 54.840 0.008 0.000 0.745 217 L CB -0.757 41.289 42.059 -0.022 0.000 0.894 217 L HN 0.263 nan 8.230 nan 0.000 0.432 218 L N -1.364 119.866 121.223 0.011 0.000 2.127 218 L HA -0.247 4.093 4.340 0.000 0.000 0.211 218 L C 2.022 178.811 176.870 -0.136 0.000 1.089 218 L CA 1.226 56.023 54.840 -0.071 0.000 0.757 218 L CB -0.582 41.430 42.059 -0.078 0.000 0.899 218 L HN 0.404 nan 8.230 nan 0.000 0.434 219 H N -2.201 116.857 119.070 -0.020 0.000 2.539 219 H HA 0.149 4.705 4.556 0.000 0.000 0.269 219 H C 0.938 176.262 175.328 -0.006 0.000 0.980 219 H CA -0.071 55.972 56.048 -0.009 0.000 1.152 219 H CB 0.403 30.163 29.762 -0.002 0.000 1.407 219 H HN 0.068 nan 8.280 nan 0.000 0.564 220 S N 0.004 115.749 115.700 0.075 0.000 2.616 220 S HA 0.388 4.858 4.470 0.000 0.000 0.277 220 S C 1.238 175.849 174.600 0.017 0.000 1.234 220 S CA 0.132 58.359 58.200 0.045 0.000 1.028 220 S CB 1.097 64.319 63.200 0.035 0.000 0.988 220 S HN 0.550 nan 8.310 nan 0.000 0.522 221 E N 2.319 122.532 120.200 0.022 0.000 2.463 221 E HA 0.247 4.597 4.350 0.000 0.000 0.193 221 E C 0.391 177.007 176.600 0.027 0.000 1.041 221 E CA 0.056 56.466 56.400 0.017 0.000 0.879 221 E CB -0.189 29.522 29.700 0.020 0.000 0.997 221 E HN 0.779 nan 8.360 nan 0.000 0.478 222 Q N -0.159 119.659 119.800 0.031 0.000 2.226 222 Q HA 0.323 4.663 4.340 0.000 0.000 0.256 222 Q C -0.379 175.659 176.000 0.063 0.000 0.962 222 Q CA -0.927 54.908 55.803 0.053 0.000 0.887 222 Q CB 1.399 30.166 28.738 0.049 0.000 1.282 222 Q HN 0.564 nan 8.270 nan 0.000 0.449 223 H N 2.149 121.221 119.070 0.003 0.000 2.815 223 H HA 0.016 4.572 4.556 0.000 0.000 0.350 223 H C -1.680 173.652 175.328 0.006 0.000 1.080 223 H CA -1.344 54.705 56.048 0.002 0.000 1.433 223 H CB 1.173 30.936 29.762 0.002 0.000 1.432 223 H HN 0.425 nan 8.280 nan 0.000 0.592 224 P HA -0.146 nan 4.420 nan 0.000 0.217 224 P C 1.391 178.736 177.300 0.075 0.000 1.151 224 P CA 1.815 64.858 63.100 -0.095 0.000 0.849 224 P CB -0.188 31.402 31.700 -0.183 0.000 0.787 225 G N -0.232 108.742 108.800 0.290 0.000 2.422 225 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 225 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 225 G C 1.731 176.711 174.900 0.133 0.000 1.146 225 G CA 0.775 46.011 45.100 0.227 0.000 0.769 225 G HN 0.278 nan 8.290 nan 0.000 0.547 226 Q N 0.220 120.107 119.800 0.146 0.000 2.119 226 Q HA 0.101 4.441 4.340 0.000 0.000 0.201 226 Q C 2.445 178.479 176.000 0.057 0.000 0.972 226 Q CA 0.978 56.828 55.803 0.079 0.000 0.847 226 Q CB -0.423 28.361 28.738 0.077 0.000 0.903 226 Q HN 0.495 nan 8.270 nan 0.000 0.433 227 L N 0.278 121.534 121.223 0.056 0.000 2.056 227 L HA -0.159 4.181 4.340 0.000 0.000 0.207 227 L C 2.568 179.458 176.870 0.033 0.000 1.078 227 L CA 1.519 56.381 54.840 0.036 0.000 0.749 227 L CB -0.622 41.453 42.059 0.026 0.000 0.901 227 L HN 0.271 nan 8.230 nan 0.000 0.433 228 K N 0.458 120.882 120.400 0.041 0.000 2.044 228 K HA -0.252 4.068 4.320 0.000 0.000 0.210 228 K C 1.619 178.237 176.600 0.029 0.000 1.049 228 K CA 2.185 58.493 56.287 0.036 0.000 0.927 228 K CB -0.113 32.415 32.500 0.047 0.000 0.713 228 K HN 0.257 nan 8.250 nan 0.000 0.443 229 D N 0.726 121.145 120.400 0.031 0.000 2.182 229 D HA -0.140 4.500 4.640 0.000 0.000 0.201 229 D C 1.551 177.862 176.300 0.019 0.000 0.986 229 D CA 0.912 54.925 54.000 0.022 0.000 0.847 229 D CB -0.433 40.379 40.800 0.021 0.000 0.942 229 D HN 0.296 nan 8.370 nan 0.000 0.467 230 N N -0.051 118.662 118.700 0.021 0.000 2.381 230 N HA -0.074 4.666 4.740 0.000 0.000 0.182 230 N C 1.634 177.153 175.510 0.015 0.000 1.025 230 N CA 0.260 53.320 53.050 0.017 0.000 0.888 230 N CB 0.068 38.566 38.487 0.018 0.000 0.965 230 N HN 0.143 nan 8.380 nan 0.000 0.438 231 V N -0.388 119.535 119.914 0.016 0.000 3.471 231 V HA 0.105 4.225 4.120 0.000 0.000 0.258 231 V C 0.474 176.578 176.094 0.015 0.000 1.192 231 V CA 0.520 62.829 62.300 0.014 0.000 1.116 231 V CB 0.005 31.836 31.823 0.013 0.000 0.792 231 V HN 0.050 nan 8.190 nan 0.000 0.459 232 S N 2.085 117.795 115.700 0.017 0.000 3.170 232 S HA 0.239 4.709 4.470 0.000 0.000 0.257 232 S C 0.585 175.197 174.600 0.021 0.000 1.284 232 S CA -0.345 57.867 58.200 0.020 0.000 0.973 232 S CB 0.102 63.312 63.200 0.018 0.000 1.330 232 S HN 0.624 nan 8.310 nan 0.000 0.493 233 S N 3.004 118.717 115.700 0.022 0.000 2.549 233 S HA 0.253 4.724 4.470 0.000 0.000 0.286 233 S C -2.678 171.940 174.600 0.029 0.000 1.314 233 S CA -1.220 56.993 58.200 0.021 0.000 1.062 233 S CB -0.338 62.871 63.200 0.016 0.000 0.865 233 S HN 0.250 nan 8.310 nan 0.000 0.498 234 P HA 0.217 nan 4.420 nan 0.000 0.262 234 P C 1.157 178.485 177.300 0.046 0.000 1.182 234 P CA 1.281 64.397 63.100 0.028 0.000 0.761 234 P CB -0.036 31.674 31.700 0.017 0.000 0.795 235 G N 2.020 110.865 108.800 0.076 0.000 2.189 235 G HA2 -0.188 3.772 3.960 0.000 0.000 0.267 235 G HA3 -0.188 3.772 3.960 0.000 0.000 0.267 235 G C 0.647 175.633 174.900 0.143 0.000 0.975 235 G CA 0.022 45.199 45.100 0.129 0.000 0.644 235 G HN 0.896 nan 8.290 nan 0.000 0.537 236 G N -1.361 107.509 108.800 0.118 0.000 2.543 236 G HA2 0.706 4.666 3.960 0.000 0.000 0.290 236 G HA3 0.706 4.666 3.960 0.000 0.000 0.290 236 G C 1.301 176.240 174.900 0.065 0.000 1.310 236 G CA 0.792 45.923 45.100 0.053 0.000 1.025 236 G HN 1.180 nan 8.290 nan 0.000 0.502 237 A N -0.847 121.968 122.820 -0.008 0.000 1.877 237 A HA -0.044 4.276 4.320 0.000 0.000 0.216 237 A C 2.463 180.080 177.584 0.055 0.000 1.186 237 A CA 2.606 54.634 52.037 -0.014 0.000 0.620 237 A CB -1.089 17.894 19.000 -0.028 0.000 0.822 237 A HN 0.571 nan 8.150 nan 0.000 0.443 238 T N -0.154 114.428 114.554 0.046 0.000 2.746 238 T HA -0.124 4.226 4.350 0.000 0.000 0.267 238 T C 1.822 176.558 174.700 0.060 0.000 1.039 238 T CA 1.536 63.659 62.100 0.040 0.000 1.142 238 T CB -0.315 68.566 68.868 0.023 0.000 0.866 238 T HN 0.348 nan 8.240 nan 0.000 0.444 239 I N 0.656 121.277 120.570 0.085 0.000 2.394 239 I HA -0.106 4.064 4.170 0.000 0.000 0.251 239 I C 2.034 178.196 176.117 0.076 0.000 1.136 239 I CA 1.382 62.721 61.300 0.065 0.000 1.425 239 I CB -0.344 37.683 38.000 0.045 0.000 1.079 239 I HN 0.234 nan 8.210 nan 0.000 0.425 240 H N 0.288 119.375 119.070 0.028 0.000 2.321 240 H HA -0.038 4.518 4.556 0.000 0.000 0.300 240 H C 2.252 177.601 175.328 0.034 0.000 1.087 240 H CA 1.820 57.896 56.048 0.047 0.000 1.319 240 H CB -0.538 29.240 29.762 0.026 0.000 1.379 240 H HN 0.411 nan 8.280 nan 0.000 0.501 241 A N 0.469 123.360 122.820 0.118 0.000 1.933 241 A HA -0.106 4.214 4.320 0.000 0.000 0.218 241 A C 2.371 179.948 177.584 -0.013 0.000 1.175 241 A CA 1.246 53.299 52.037 0.027 0.000 0.628 241 A CB -0.759 18.239 19.000 -0.004 0.000 0.814 241 A HN 0.339 nan 8.150 nan 0.000 0.444 242 L N -1.598 119.627 121.223 0.003 0.000 2.046 242 L HA -0.228 4.112 4.340 0.000 0.000 0.208 242 L C 2.604 179.500 176.870 0.043 0.000 1.077 242 L CA 1.780 56.612 54.840 -0.013 0.000 0.747 242 L CB -0.774 41.285 42.059 0.001 0.000 0.896 242 L HN 0.641 nan 8.230 nan 0.000 0.432 243 H N -0.106 118.928 119.070 -0.059 0.000 2.319 243 H HA -0.189 4.367 4.556 0.000 0.000 0.299 243 H C 2.283 177.582 175.328 -0.049 0.000 1.092 243 H CA 1.909 57.920 56.048 -0.061 0.000 1.302 243 H CB 0.256 29.959 29.762 -0.100 0.000 1.373 243 H HN 0.266 nan 8.280 nan 0.000 0.497 244 V N -0.533 119.352 119.914 -0.047 0.000 2.490 244 V HA -0.197 3.923 4.120 0.000 0.000 0.250 244 V C 2.378 178.428 176.094 -0.074 0.000 1.061 244 V CA 1.506 63.737 62.300 -0.115 0.000 1.064 244 V CB -0.868 30.899 31.823 -0.093 0.000 0.670 244 V HN 0.335 nan 8.190 nan 0.000 0.461 245 L N -0.190 120.979 121.223 -0.090 0.000 2.017 245 L HA -0.095 4.245 4.340 0.000 0.000 0.208 245 L C 3.117 180.009 176.870 0.036 0.000 1.073 245 L CA 1.992 56.756 54.840 -0.127 0.000 0.745 245 L CB -0.792 41.033 42.059 -0.390 0.000 0.894 245 L HN 0.312 nan 8.230 nan 0.000 0.432 246 E N -0.060 120.178 120.200 0.063 0.000 2.077 246 E HA -0.173 4.177 4.350 0.000 0.000 0.193 246 E C 2.356 179.012 176.600 0.093 0.000 0.989 246 E CA 1.387 57.853 56.400 0.111 0.000 0.800 246 E CB -0.247 29.533 29.700 0.134 0.000 0.746 246 E HN 0.365 nan 8.360 nan 0.000 0.452 247 S N 0.100 115.833 115.700 0.056 0.000 2.399 247 S HA -0.095 4.375 4.470 0.000 0.000 0.231 247 S C 1.840 176.449 174.600 0.015 0.000 1.022 247 S CA 1.099 59.304 58.200 0.008 0.000 0.983 247 S CB -0.211 62.927 63.200 -0.104 0.000 0.803 247 S HN 0.438 nan 8.310 nan 0.000 0.480 248 G N -0.104 108.715 108.800 0.031 0.000 2.985 248 G HA2 0.387 4.347 3.960 0.000 0.000 0.209 248 G HA3 0.387 4.347 3.960 0.000 0.000 0.209 248 G C 0.864 175.807 174.900 0.071 0.000 1.165 248 G CA 0.187 45.315 45.100 0.047 0.000 0.776 248 G HN 0.761 nan 8.290 nan 0.000 0.541 249 G N -0.136 108.715 108.800 0.085 0.000 2.246 249 G HA2 -0.348 3.612 3.960 0.000 0.000 0.273 249 G HA3 -0.348 3.612 3.960 0.000 0.000 0.273 249 G C 0.715 175.677 174.900 0.103 0.000 1.055 249 G CA 0.426 45.572 45.100 0.077 0.000 0.851 249 G HN 0.455 nan 8.290 nan 0.000 0.500 250 F N 0.768 120.712 119.950 -0.010 0.000 2.063 250 F HA -0.228 4.299 4.527 0.000 0.000 0.298 250 F C 2.660 178.445 175.800 -0.025 0.000 1.105 250 F CA 2.721 60.711 58.000 -0.016 0.000 1.215 250 F CB -0.207 38.789 39.000 -0.006 0.000 0.972 250 F HN 0.331 nan 8.300 nan 0.000 0.483 251 R N 0.092 120.608 120.500 0.026 0.000 2.083 251 R HA -0.171 4.169 4.340 0.000 0.000 0.237 251 R C 2.602 178.825 176.300 -0.129 0.000 1.137 251 R CA 1.851 57.897 56.100 -0.091 0.000 0.951 251 R CB -0.894 29.422 30.300 0.028 0.000 0.851 251 R HN 0.506 nan 8.270 nan 0.000 0.434 252 S N 1.150 116.809 115.700 -0.068 0.000 2.400 252 S HA -0.113 4.357 4.470 0.000 0.000 0.232 252 S C 2.059 176.589 174.600 -0.116 0.000 1.025 252 S CA 1.000 59.157 58.200 -0.071 0.000 0.993 252 S CB -0.461 62.718 63.200 -0.034 0.000 0.808 252 S HN 0.234 nan 8.310 nan 0.000 0.478 253 L N 0.419 121.552 121.223 -0.152 0.000 2.056 253 L HA -0.008 4.332 4.340 0.000 0.000 0.207 253 L C 2.677 179.384 176.870 -0.272 0.000 1.078 253 L CA 1.157 55.887 54.840 -0.184 0.000 0.749 253 L CB -0.680 41.276 42.059 -0.172 0.000 0.901 253 L HN 0.318 nan 8.230 nan 0.000 0.433 254 L N -0.359 120.651 121.223 -0.355 0.000 2.056 254 L HA -0.196 4.144 4.340 0.000 0.000 0.207 254 L C 2.493 179.195 176.870 -0.279 0.000 1.078 254 L CA 1.179 55.783 54.840 -0.394 0.000 0.749 254 L CB -0.340 41.464 42.059 -0.425 0.000 0.901 254 L HN 0.169 nan 8.230 nan 0.000 0.433 255 I N -0.061 120.395 120.570 -0.191 0.000 2.163 255 I HA -0.316 3.854 4.170 0.000 0.000 0.243 255 I C 2.219 178.266 176.117 -0.116 0.000 1.085 255 I CA 1.175 62.401 61.300 -0.122 0.000 1.347 255 I CB -0.534 37.417 38.000 -0.082 0.000 1.044 255 I HN 0.331 nan 8.210 nan 0.000 0.408 256 N N 1.223 119.848 118.700 -0.124 0.000 2.094 256 N HA -0.201 4.539 4.740 0.000 0.000 0.191 256 N C 1.870 177.306 175.510 -0.123 0.000 1.023 256 N CA 1.851 54.839 53.050 -0.105 0.000 0.857 256 N CB -0.547 37.880 38.487 -0.100 0.000 1.013 256 N HN 0.429 nan 8.380 nan 0.000 0.426 257 A N 0.662 123.352 122.820 -0.218 0.000 1.858 257 A HA -0.083 4.237 4.320 0.000 0.000 0.216 257 A C 2.532 180.039 177.584 -0.129 0.000 1.190 257 A CA 1.574 53.440 52.037 -0.286 0.000 0.617 257 A CB -0.926 17.628 19.000 -0.742 0.000 0.827 257 A HN 0.100 nan 8.150 nan 0.000 0.443 258 V N 0.333 120.175 119.914 -0.120 0.000 2.332 258 V HA -0.319 3.801 4.120 0.000 0.000 0.248 258 V C 2.570 178.679 176.094 0.024 0.000 1.055 258 V CA 2.498 64.817 62.300 0.030 0.000 1.038 258 V CB -0.842 30.990 31.823 0.015 0.000 0.651 258 V HN 0.811 nan 8.190 nan 0.000 0.450 259 E N 0.397 120.589 120.200 -0.013 0.000 2.051 259 E HA -0.236 4.114 4.350 0.000 0.000 0.192 259 E C 2.223 178.827 176.600 0.007 0.000 0.991 259 E CA 1.496 57.893 56.400 -0.005 0.000 0.799 259 E CB -0.281 29.407 29.700 -0.019 0.000 0.748 259 E HN 0.549 nan 8.360 nan 0.000 0.449 260 A N 0.495 123.316 122.820 0.001 0.000 1.933 260 A HA -0.167 4.153 4.320 0.000 0.000 0.218 260 A C 2.338 179.944 177.584 0.037 0.000 1.175 260 A CA 1.830 53.874 52.037 0.012 0.000 0.628 260 A CB -0.793 18.208 19.000 0.002 0.000 0.814 260 A HN 0.359 nan 8.150 nan 0.000 0.444 261 S N -1.301 114.438 115.700 0.064 0.000 2.355 261 S HA -0.193 4.277 4.470 0.000 0.000 0.222 261 S C 2.096 176.731 174.600 0.058 0.000 1.031 261 S CA 1.499 59.748 58.200 0.082 0.000 0.993 261 S CB -0.934 62.352 63.200 0.143 0.000 0.859 261 S HN 0.734 nan 8.310 nan 0.000 0.453 262 C N 1.203 120.534 119.300 0.051 0.000 2.413 262 C HA 0.004 4.464 4.460 0.000 0.000 0.277 262 C C 2.465 177.473 174.990 0.030 0.000 1.228 262 C CA 1.009 60.050 59.018 0.038 0.000 1.731 262 C CB -1.649 26.110 27.740 0.032 0.000 2.042 262 C HN 0.717 nan 8.230 nan 0.000 0.468 263 I N 0.545 121.129 120.570 0.025 0.000 2.208 263 I HA -0.182 3.988 4.170 0.000 0.000 0.245 263 I C 2.804 178.934 176.117 0.022 0.000 1.097 263 I CA 1.854 63.166 61.300 0.019 0.000 1.363 263 I CB -0.577 37.431 38.000 0.013 0.000 1.051 263 I HN 0.315 nan 8.210 nan 0.000 0.413 264 R N 0.971 121.487 120.500 0.026 0.000 2.096 264 R HA -0.132 4.208 4.340 0.000 0.000 0.235 264 R C 2.174 178.492 176.300 0.031 0.000 1.127 264 R CA 2.098 58.214 56.100 0.027 0.000 0.968 264 R CB -1.052 29.267 30.300 0.032 0.000 0.861 264 R HN 0.236 nan 8.270 nan 0.000 0.440 265 T N 0.556 115.131 114.554 0.035 0.000 2.720 265 T HA -0.121 4.229 4.350 0.000 0.000 0.268 265 T C 1.769 176.489 174.700 0.034 0.000 1.037 265 T CA 1.745 63.867 62.100 0.037 0.000 1.144 265 T CB -0.186 68.705 68.868 0.039 0.000 0.864 265 T HN 0.339 nan 8.240 nan 0.000 0.444 266 R N 0.927 121.444 120.500 0.029 0.000 2.091 266 R HA -0.085 4.255 4.340 0.000 0.000 0.238 266 R C 2.545 178.860 176.300 0.024 0.000 1.136 266 R CA 1.472 57.587 56.100 0.025 0.000 0.959 266 R CB -0.225 30.087 30.300 0.020 0.000 0.856 266 R HN 0.546 nan 8.270 nan 0.000 0.437 267 E N 0.687 120.901 120.200 0.023 0.000 2.106 267 E HA -0.150 4.200 4.350 0.000 0.000 0.192 267 E C 2.024 178.639 176.600 0.025 0.000 0.984 267 E CA 0.872 57.285 56.400 0.020 0.000 0.806 267 E CB -0.074 29.636 29.700 0.016 0.000 0.750 267 E HN 0.285 nan 8.360 nan 0.000 0.458 268 L N 0.753 121.995 121.223 0.031 0.000 2.127 268 L HA -0.244 4.096 4.340 0.000 0.000 0.211 268 L C 2.638 179.536 176.870 0.047 0.000 1.089 268 L CA 0.959 55.823 54.840 0.041 0.000 0.757 268 L CB -0.225 41.864 42.059 0.051 0.000 0.899 268 L HN 0.148 nan 8.230 nan 0.000 0.434 269 Q N -0.229 119.595 119.800 0.040 0.000 2.062 269 Q HA -0.106 4.234 4.340 0.000 0.000 0.196 269 Q C 2.324 178.345 176.000 0.034 0.000 0.967 269 Q CA 1.887 57.714 55.803 0.039 0.000 0.832 269 Q CB -0.147 28.612 28.738 0.035 0.000 0.899 269 Q HN 0.288 nan 8.270 nan 0.000 0.442 270 S N -0.230 115.487 115.700 0.028 0.000 2.365 270 S HA -0.176 4.294 4.470 0.000 0.000 0.225 270 S C 1.362 175.977 174.600 0.026 0.000 1.039 270 S CA 1.603 59.817 58.200 0.024 0.000 1.033 270 S CB -0.833 62.378 63.200 0.019 0.000 0.887 270 S HN 0.652 nan 8.310 nan 0.000 0.447 271 M N 0.000 119.616 119.600 0.027 0.000 2.572 271 M HA 0.000 4.480 4.480 0.000 0.000 0.227 271 M CA 0.000 55.318 55.300 0.030 0.000 0.988 271 M CB 0.000 32.611 32.600 0.019 0.000 1.302 271 M HN 0.000 nan 8.290 nan 0.000 0.411