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 2vne_1_B DATA FIRST_RESID 40 DATA SEQUENCE STVTKVIHHE LEVAASADDI WTVYSWPGLA KHLPDLLPGA FEKLEIIGDG DATA SEQUENCE GVGTILDXTF VPGEFPHEYK EKFILVDNEH RLKKVQXIEG GYLDLGVTYY DATA SEQUENCE XDTIHVVPTG KDSCVIKSST EYHVKPEFVK IVEPLITTGP LAAXADAISK DATA SEQUENCE LVLEH 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.620 174.600 0.034 0.000 1.055 40 S CA 0.000 58.211 58.200 0.018 0.000 1.107 40 S CB 0.000 63.217 63.200 0.028 0.000 0.593 41 T N -1.565 112.995 114.554 0.010 0.000 2.893 41 T HA 0.769 5.120 4.350 0.002 0.000 0.293 41 T C -0.378 174.304 174.700 -0.030 0.000 1.027 41 T CA -0.798 61.319 62.100 0.029 0.000 0.988 41 T CB 1.550 70.463 68.868 0.074 0.000 1.043 41 T HN 0.144 nan 8.240 nan 0.000 0.461 42 V N 2.922 122.835 119.914 -0.001 0.000 2.498 42 V HA 0.408 4.529 4.120 0.002 0.000 0.279 42 V C 0.650 176.690 176.094 -0.090 0.000 1.048 42 V CA -0.312 61.960 62.300 -0.048 0.000 0.967 42 V CB 1.531 33.344 31.823 -0.016 0.000 0.988 42 V HN 1.131 nan 8.190 nan 0.000 0.473 43 T N 6.427 120.886 114.554 -0.158 0.000 2.771 43 T HA 0.392 4.743 4.350 0.002 0.000 0.291 43 T C -0.170 174.412 174.700 -0.197 0.000 0.954 43 T CA -0.546 61.459 62.100 -0.159 0.000 1.045 43 T CB 0.455 69.191 68.868 -0.220 0.000 0.917 43 T HN 0.429 nan 8.240 nan 0.000 0.484 44 K N 2.452 122.628 120.400 -0.374 0.000 2.316 44 K HA 0.700 5.021 4.320 0.002 0.000 0.251 44 K C -1.235 175.166 176.600 -0.332 0.000 0.934 44 K CA -0.753 55.266 56.287 -0.446 0.000 0.802 44 K CB 2.660 34.710 32.500 -0.749 0.000 1.171 44 K HN 0.320 nan 8.250 nan 0.000 0.426 45 V N 4.280 124.106 119.914 -0.146 0.000 2.569 45 V HA 0.468 4.589 4.120 0.002 0.000 0.301 45 V C -0.136 175.932 176.094 -0.043 0.000 1.044 45 V CA -0.967 61.277 62.300 -0.094 0.000 0.874 45 V CB 1.762 33.557 31.823 -0.047 0.000 1.002 45 V HN 0.690 nan 8.190 nan 0.000 0.424 46 I N 0.898 121.417 120.570 -0.085 0.000 2.693 46 I HA 0.734 4.905 4.170 0.002 0.000 0.303 46 I C -0.783 175.245 176.117 -0.149 0.000 1.025 46 I CA -0.511 60.786 61.300 -0.005 0.000 1.086 46 I CB 2.357 40.393 38.000 0.059 0.000 1.268 46 I HN 0.550 nan 8.210 nan 0.000 0.440 47 H N 2.028 121.137 119.070 0.066 0.000 2.797 47 H HA 0.533 5.090 4.556 0.002 0.000 0.372 47 H C -1.555 173.856 175.328 0.138 0.000 1.168 47 H CA -0.592 55.504 56.048 0.080 0.000 1.163 47 H CB 2.522 32.312 29.762 0.047 0.000 1.778 47 H HN 0.786 nan 8.280 nan 0.000 0.551 48 H N 0.091 119.252 119.070 0.151 0.000 2.954 48 H HA 0.305 4.862 4.556 0.002 0.000 0.361 48 H C -1.278 174.109 175.328 0.099 0.000 1.122 48 H CA -0.440 55.671 56.048 0.105 0.000 1.217 48 H CB 1.739 31.549 29.762 0.081 0.000 1.776 48 H HN 0.576 nan 8.280 nan 0.000 0.533 49 E N 4.033 123.971 120.200 -0.436 0.000 2.288 49 E HA 0.380 4.731 4.350 0.002 0.000 0.268 49 E C -1.462 174.920 176.600 -0.364 0.000 0.885 49 E CA -1.283 54.967 56.400 -0.250 0.000 0.767 49 E CB 3.079 32.705 29.700 -0.123 0.000 1.220 49 E HN 0.308 nan 8.360 nan 0.000 0.427 50 L N 2.598 123.761 121.223 -0.101 0.000 2.541 50 L HA 0.347 4.688 4.340 0.002 0.000 0.266 50 L C -1.200 175.684 176.870 0.023 0.000 0.966 50 L CA -0.477 54.355 54.840 -0.013 0.000 0.871 50 L CB 1.735 43.876 42.059 0.137 0.000 1.232 50 L HN 0.592 nan 8.230 nan 0.000 0.408 51 E N 2.141 122.346 120.200 0.009 0.000 2.316 51 E HA 0.403 4.754 4.350 0.002 0.000 0.275 51 E C -0.606 176.016 176.600 0.038 0.000 1.029 51 E CA 0.354 56.765 56.400 0.017 0.000 0.871 51 E CB 1.642 31.345 29.700 0.005 0.000 1.022 51 E HN 0.367 nan 8.360 nan 0.000 0.418 52 V N 1.567 121.508 119.914 0.044 0.000 2.638 52 V HA 0.669 4.790 4.120 0.002 0.000 0.306 52 V C -0.292 175.828 176.094 0.043 0.000 1.052 52 V CA -0.576 61.756 62.300 0.053 0.000 0.885 52 V CB 1.894 33.764 31.823 0.078 0.000 0.999 52 V HN 0.709 nan 8.190 nan 0.000 0.424 53 A N 4.956 127.799 122.820 0.038 0.000 2.711 53 A HA 0.803 5.124 4.320 0.002 0.000 0.242 53 A C 0.679 178.284 177.584 0.035 0.000 1.607 53 A CA 0.576 52.632 52.037 0.031 0.000 1.370 53 A CB -1.217 17.799 19.000 0.027 0.000 0.934 53 A HN 2.065 nan 8.150 nan 0.000 0.628 54 A N -0.105 122.740 122.820 0.042 0.000 2.587 54 A HA 0.719 5.040 4.320 0.002 0.000 0.293 54 A C 0.219 177.832 177.584 0.049 0.000 1.087 54 A CA 0.015 52.079 52.037 0.046 0.000 0.692 54 A CB 0.409 19.442 19.000 0.055 0.000 1.291 54 A HN 1.238 nan 8.150 nan 0.000 0.407 55 S N 0.751 116.479 115.700 0.048 0.000 2.562 55 S HA 0.415 4.886 4.470 0.002 0.000 0.281 55 S C 1.323 175.968 174.600 0.074 0.000 1.333 55 S CA 0.144 58.374 58.200 0.050 0.000 1.052 55 S CB 1.123 64.350 63.200 0.045 0.000 0.884 55 S HN 2.063 nan 8.310 nan 0.000 0.506 56 A N 2.570 125.428 122.820 0.064 0.000 1.958 56 A HA -0.174 4.147 4.320 0.002 0.000 0.221 56 A C 1.804 179.483 177.584 0.157 0.000 1.178 56 A CA 2.114 54.201 52.037 0.084 0.000 0.642 56 A CB -1.175 17.838 19.000 0.021 0.000 0.816 56 A HN 0.899 nan 8.150 nan 0.000 0.453 57 D N -0.171 120.308 120.400 0.132 0.000 2.144 57 D HA -0.100 4.541 4.640 0.002 0.000 0.199 57 D C 1.499 177.916 176.300 0.196 0.000 0.984 57 D CA 1.262 55.372 54.000 0.183 0.000 0.834 57 D CB -0.233 40.639 40.800 0.120 0.000 0.955 57 D HN 0.416 nan 8.370 nan 0.000 0.465 58 D N -0.223 120.256 120.400 0.132 0.000 2.097 58 D HA -0.093 4.549 4.640 0.002 0.000 0.197 58 D C 2.137 178.512 176.300 0.124 0.000 0.984 58 D CA 0.422 54.479 54.000 0.095 0.000 0.826 58 D CB -0.180 40.655 40.800 0.059 0.000 0.973 58 D HN 0.163 nan 8.370 nan 0.000 0.460 59 I N 0.756 121.430 120.570 0.174 0.000 2.361 59 I HA -0.203 3.969 4.170 0.002 0.000 0.251 59 I C 2.172 178.517 176.117 0.380 0.000 1.133 59 I CA 0.798 62.246 61.300 0.246 0.000 1.413 59 I CB -0.217 37.941 38.000 0.263 0.000 1.073 59 I HN 0.247 nan 8.210 nan 0.000 0.424 60 W N 1.073 122.481 121.300 0.180 0.000 2.418 60 W HA -0.222 4.439 4.660 0.003 0.000 0.292 60 W C 2.456 179.102 176.519 0.211 0.000 1.213 60 W CA 1.694 59.162 57.345 0.206 0.000 1.283 60 W CB -0.284 29.253 29.460 0.128 0.000 1.119 60 W HN 0.334 nan 8.180 nan 0.000 0.542 61 T N -0.817 113.760 114.554 0.038 0.000 2.759 61 T HA -0.223 4.128 4.350 0.002 0.000 0.269 61 T C 1.794 176.437 174.700 -0.095 0.000 1.042 61 T CA 1.858 63.905 62.100 -0.088 0.000 1.140 61 T CB -0.994 67.854 68.868 -0.033 0.000 0.864 61 T HN -0.020 nan 8.240 nan 0.000 0.455 62 V N 0.007 119.895 119.914 -0.043 0.000 2.358 62 V HA -0.068 4.053 4.120 0.002 0.000 0.246 62 V C 2.397 178.501 176.094 0.017 0.000 1.047 62 V CA 1.474 63.775 62.300 0.002 0.000 1.035 62 V CB -0.979 30.812 31.823 -0.053 0.000 0.658 62 V HN 0.473 nan 8.190 nan 0.000 0.452 63 Y N 1.336 121.567 120.300 -0.114 0.000 2.274 63 Y HA -0.207 4.344 4.550 0.003 0.000 0.290 63 Y C 2.750 178.452 175.900 -0.330 0.000 1.145 63 Y CA 1.697 59.688 58.100 -0.181 0.000 1.203 63 Y CB -0.052 38.328 38.460 -0.134 0.000 0.984 63 Y HN 0.425 nan 8.280 nan 0.000 0.533 64 S N -2.093 113.356 115.700 -0.418 0.000 2.524 64 S HA -0.081 4.390 4.470 0.002 0.000 0.216 64 S C 0.239 174.856 174.600 0.027 0.000 0.987 64 S CA -0.496 57.499 58.200 -0.342 0.000 0.909 64 S CB -0.570 62.162 63.200 -0.780 0.000 0.781 64 S HN 0.374 nan 8.310 nan 0.000 0.521 65 W N 5.604 126.821 121.300 -0.139 0.000 2.591 65 W HA 0.324 4.984 4.660 -0.000 0.000 0.330 65 W C -2.067 174.464 176.519 0.021 0.000 1.435 65 W CA -2.539 54.771 57.345 -0.058 0.000 1.350 65 W CB 0.630 30.044 29.460 -0.077 0.000 1.434 65 W HN 0.093 nan 8.180 nan 0.000 0.553 66 P HA -0.104 nan 4.420 nan 0.000 0.222 66 P C 1.412 178.415 177.300 -0.496 0.000 1.147 66 P CA 1.988 64.974 63.100 -0.190 0.000 0.790 66 P CB 0.014 31.669 31.700 -0.075 0.000 0.780 67 G N 0.136 108.246 108.800 -1.149 0.000 2.650 67 G HA2 -0.136 3.825 3.960 0.002 0.000 0.214 67 G HA3 -0.136 3.825 3.960 0.002 0.000 0.214 67 G C 1.377 175.522 174.900 -1.259 0.000 1.136 67 G CA 0.019 44.383 45.100 -1.227 0.000 0.789 67 G HN 0.239 nan 8.290 nan 0.000 0.536 68 L N 1.296 121.771 121.223 -1.248 0.000 2.083 68 L HA 0.098 4.439 4.340 0.002 0.000 0.209 68 L C 2.954 179.683 176.870 -0.234 0.000 1.083 68 L CA 2.099 56.646 54.840 -0.487 0.000 0.752 68 L CB -0.464 41.520 42.059 -0.126 0.000 0.899 68 L HN 0.189 nan 8.230 nan 0.000 0.433 69 A N 0.478 123.146 122.820 -0.255 0.000 1.892 69 A HA -0.280 4.041 4.320 0.002 0.000 0.218 69 A C 2.287 179.742 177.584 -0.215 0.000 1.188 69 A CA 2.265 54.186 52.037 -0.193 0.000 0.631 69 A CB -0.811 18.092 19.000 -0.161 0.000 0.822 69 A HN 0.636 nan 8.150 nan 0.000 0.447 70 K N -1.368 118.865 120.400 -0.280 0.000 2.525 70 K HA -0.092 4.229 4.320 0.002 0.000 0.192 70 K C 0.546 176.896 176.600 -0.415 0.000 1.029 70 K CA 1.128 57.210 56.287 -0.343 0.000 1.029 70 K CB -0.292 31.980 32.500 -0.381 0.000 0.814 70 K HN 0.667 nan 8.250 nan 0.000 0.503 71 H N 0.558 119.542 119.070 -0.143 0.000 2.652 71 H HA 0.198 4.754 4.556 0.000 0.000 0.274 71 H C 1.757 177.084 175.328 -0.001 0.000 1.021 71 H CA -0.133 55.887 56.048 -0.046 0.000 1.187 71 H CB 0.460 30.229 29.762 0.012 0.000 1.505 71 H HN 0.107 nan 8.280 nan 0.000 0.530 72 L N 0.988 122.246 121.223 0.060 0.000 2.079 72 L HA -0.117 4.224 4.340 0.002 0.000 0.210 72 L C -0.525 176.487 176.870 0.237 0.000 1.081 72 L CA 1.312 56.236 54.840 0.140 0.000 0.752 72 L CB -1.238 40.888 42.059 0.111 0.000 0.896 72 L HN 0.182 nan 8.230 nan 0.000 0.433 73 P HA -0.112 nan 4.420 nan 0.000 0.220 73 P C 0.804 178.166 177.300 0.102 0.000 1.148 73 P CA 1.098 64.310 63.100 0.186 0.000 0.803 73 P CB 0.016 31.781 31.700 0.107 0.000 0.782 74 D N -0.718 119.745 120.400 0.104 0.000 2.144 74 D HA -0.058 4.583 4.640 0.002 0.000 0.200 74 D C 1.971 178.317 176.300 0.077 0.000 0.978 74 D CA 1.033 55.092 54.000 0.099 0.000 0.833 74 D CB -0.501 40.396 40.800 0.160 0.000 0.961 74 D HN 0.208 nan 8.370 nan 0.000 0.470 75 L N -0.242 121.032 121.223 0.085 0.000 2.179 75 L HA 0.024 4.365 4.340 0.002 0.000 0.208 75 L C 1.061 177.945 176.870 0.023 0.000 1.096 75 L CA 0.627 55.498 54.840 0.051 0.000 0.779 75 L CB -0.069 42.020 42.059 0.050 0.000 0.922 75 L HN -0.092 nan 8.230 nan 0.000 0.443 76 L N 0.872 122.107 121.223 0.020 0.000 2.709 76 L HA 0.355 4.696 4.340 0.002 0.000 0.236 76 L C -2.372 174.449 176.870 -0.081 0.000 1.266 76 L CA -1.735 53.069 54.840 -0.060 0.000 0.987 76 L CB 0.236 42.202 42.059 -0.155 0.000 1.306 76 L HN -0.157 nan 8.230 nan 0.000 0.467 77 P HA 0.081 nan 4.420 nan 0.000 0.264 77 P C 1.102 178.372 177.300 -0.050 0.000 1.193 77 P CA 0.719 63.804 63.100 -0.024 0.000 0.763 77 P CB 0.957 32.651 31.700 -0.008 0.000 0.810 78 G N 2.784 111.559 108.800 -0.042 0.000 2.189 78 G HA2 -0.354 3.607 3.960 0.002 0.000 0.267 78 G HA3 -0.354 3.607 3.960 0.002 0.000 0.267 78 G C 1.117 175.968 174.900 -0.083 0.000 0.975 78 G CA 0.476 45.550 45.100 -0.043 0.000 0.644 78 G HN 0.675 nan 8.290 nan 0.000 0.537 79 A N -0.867 121.835 122.820 -0.197 0.000 1.930 79 A HA 0.580 4.901 4.320 0.002 0.000 0.215 79 A C 0.732 178.089 177.584 -0.379 0.000 1.176 79 A CA 1.095 52.932 52.037 -0.333 0.000 0.632 79 A CB -0.039 18.600 19.000 -0.601 0.000 0.819 79 A HN 0.622 nan 8.150 nan 0.000 0.445 80 F N -0.539 119.355 119.950 -0.095 0.000 2.436 80 F HA 0.402 4.930 4.527 0.003 0.000 0.340 80 F C 1.173 176.857 175.800 -0.193 0.000 1.113 80 F CA -1.162 56.674 58.000 -0.274 0.000 1.022 80 F CB 1.351 40.154 39.000 -0.329 0.000 1.128 80 F HN 0.239 nan 8.300 nan 0.000 0.466 81 E N 1.778 121.961 120.200 -0.030 0.000 2.051 81 E HA -0.070 4.281 4.350 0.002 0.000 0.189 81 E C 0.015 176.570 176.600 -0.074 0.000 0.979 81 E CA 0.923 57.301 56.400 -0.037 0.000 0.803 81 E CB 0.400 30.080 29.700 -0.033 0.000 0.761 81 E HN 0.551 nan 8.360 nan 0.000 0.451 82 K N 0.365 120.671 120.400 -0.157 0.000 2.565 82 K HA 0.277 4.598 4.320 0.002 0.000 0.251 82 K C -1.918 174.480 176.600 -0.337 0.000 0.956 82 K CA -0.461 55.705 56.287 -0.201 0.000 0.809 82 K CB 1.518 33.911 32.500 -0.179 0.000 1.267 82 K HN -0.004 nan 8.250 nan 0.000 0.438 83 L N 4.175 125.190 121.223 -0.346 0.000 2.406 83 L HA 0.453 4.795 4.340 0.002 0.000 0.270 83 L C -1.211 175.456 176.870 -0.338 0.000 0.982 83 L CA -0.358 54.192 54.840 -0.484 0.000 0.843 83 L CB 1.615 43.273 42.059 -0.667 0.000 1.225 83 L HN 0.898 nan 8.230 nan 0.000 0.412 84 E N 5.286 125.301 120.200 -0.307 0.000 2.174 84 E HA 0.435 4.786 4.350 0.002 0.000 0.282 84 E C -1.136 175.337 176.600 -0.211 0.000 0.992 84 E CA -0.641 55.626 56.400 -0.223 0.000 0.803 84 E CB 1.392 30.982 29.700 -0.183 0.000 1.090 84 E HN 0.587 nan 8.360 nan 0.000 0.396 85 I N 5.901 126.364 120.570 -0.178 0.000 2.355 85 I HA 0.288 4.459 4.170 0.002 0.000 0.288 85 I C -0.477 175.574 176.117 -0.111 0.000 0.999 85 I CA -0.573 60.637 61.300 -0.150 0.000 1.163 85 I CB 1.261 39.165 38.000 -0.159 0.000 1.316 85 I HN 0.442 nan 8.210 nan 0.000 0.454 86 I N 6.344 126.861 120.570 -0.089 0.000 2.330 86 I HA 0.743 4.914 4.170 0.002 0.000 0.286 86 I C 0.642 176.729 176.117 -0.050 0.000 1.025 86 I CA 0.045 61.305 61.300 -0.066 0.000 1.197 86 I CB 0.983 38.949 38.000 -0.056 0.000 1.358 86 I HN 0.833 nan 8.210 nan 0.000 0.467 87 G N 4.679 113.448 108.800 -0.052 0.000 2.408 87 G HA2 -0.120 3.841 3.960 0.002 0.000 0.682 87 G HA3 -0.120 3.841 3.960 0.002 0.000 0.682 87 G C -0.321 174.546 174.900 -0.054 0.000 1.303 87 G CA -0.252 44.822 45.100 -0.044 0.000 0.966 87 G HN 0.654 nan 8.290 nan 0.000 0.560 88 D N -0.768 119.601 120.400 -0.051 0.000 2.328 88 D HA 0.394 5.035 4.640 0.002 0.000 0.226 88 D C 1.788 178.046 176.300 -0.070 0.000 1.066 88 D CA 1.129 55.092 54.000 -0.062 0.000 0.861 88 D CB -0.020 40.748 40.800 -0.053 0.000 0.912 88 D HN 2.229 nan 8.370 nan 0.000 0.521 89 G N -1.034 107.743 108.800 -0.038 0.000 2.195 89 G HA2 -0.163 3.798 3.960 0.002 0.000 0.246 89 G HA3 -0.163 3.798 3.960 0.002 0.000 0.246 89 G C 0.655 175.628 174.900 0.120 0.000 0.984 89 G CA 0.023 45.127 45.100 0.007 0.000 0.633 89 G HN 0.801 nan 8.290 nan 0.000 0.525 90 G N -0.706 108.083 108.800 -0.018 0.000 2.525 90 G HA2 0.677 4.638 3.960 0.002 0.000 0.287 90 G HA3 0.677 4.638 3.960 0.002 0.000 0.287 90 G C 0.717 175.324 174.900 -0.487 0.000 1.350 90 G CA 0.403 45.375 45.100 -0.215 0.000 1.039 90 G HN 1.633 nan 8.290 nan 0.000 0.513 91 V N -1.354 118.072 119.914 -0.812 0.000 2.763 91 V HA 0.508 4.629 4.120 0.002 0.000 0.306 91 V C 1.344 177.286 176.094 -0.252 0.000 1.059 91 V CA 1.046 62.904 62.300 -0.735 0.000 1.138 91 V CB 0.542 32.021 31.823 -0.574 0.000 0.940 91 V HN 2.396 nan 8.190 nan 0.000 0.489 92 G N 3.012 111.754 108.800 -0.097 0.000 2.284 92 G HA2 -0.240 3.721 3.960 0.002 0.000 0.230 92 G HA3 -0.240 3.721 3.960 0.002 0.000 0.230 92 G C 0.459 175.370 174.900 0.018 0.000 1.021 92 G CA 0.110 45.196 45.100 -0.025 0.000 0.619 92 G HN 1.294 nan 8.290 nan 0.000 0.510 93 T N 2.163 116.743 114.554 0.044 0.000 2.908 93 T HA 0.422 4.773 4.350 0.002 0.000 0.301 93 T C 0.664 175.410 174.700 0.075 0.000 1.019 93 T CA 0.625 62.764 62.100 0.065 0.000 1.152 93 T CB 0.621 69.555 68.868 0.111 0.000 0.966 93 T HN 0.367 nan 8.240 nan 0.000 0.540 94 I N 3.933 124.515 120.570 0.019 0.000 2.412 94 I HA 0.378 4.549 4.170 0.002 0.000 0.296 94 I C -0.733 175.358 176.117 -0.044 0.000 0.987 94 I CA -0.935 60.366 61.300 0.001 0.000 1.180 94 I CB 1.501 39.495 38.000 -0.010 0.000 1.340 94 I HN 0.312 nan 8.210 nan 0.000 0.455 95 L N 5.753 126.941 121.223 -0.059 0.000 2.349 95 L HA 0.434 4.775 4.340 0.002 0.000 0.278 95 L C -0.066 176.703 176.870 -0.168 0.000 0.996 95 L CA -0.195 54.562 54.840 -0.138 0.000 0.825 95 L CB 1.190 43.153 42.059 -0.161 0.000 1.243 95 L HN 0.491 nan 8.230 nan 0.000 0.412 99 F N 2.093 121.862 119.950 -0.302 0.000 2.509 99 F HA 0.745 5.271 4.527 -0.001 0.000 0.334 99 F C 0.874 176.684 175.800 0.017 0.000 1.060 99 F CA -0.981 56.964 58.000 -0.091 0.000 0.997 99 F CB 1.383 40.335 39.000 -0.081 0.000 1.271 99 F HN 0.476 nan 8.300 nan 0.000 0.488 100 V N 2.723 122.780 119.914 0.238 0.000 2.715 100 V HA 0.148 4.269 4.120 0.002 0.000 0.299 100 V C -1.946 174.260 176.094 0.187 0.000 1.054 100 V CA -1.620 60.777 62.300 0.162 0.000 1.077 100 V CB 0.832 32.715 31.823 0.101 0.000 0.972 100 V HN 0.473 nan 8.190 nan 0.000 0.484 101 P HA 0.193 nan 4.420 nan 0.000 0.263 101 P C 0.758 178.106 177.300 0.081 0.000 1.175 101 P CA 1.568 64.722 63.100 0.091 0.000 0.761 101 P CB 0.361 32.085 31.700 0.040 0.000 0.794 102 G N 1.720 110.565 108.800 0.075 0.000 2.475 102 G HA2 -0.180 3.781 3.960 0.002 0.000 0.209 102 G HA3 -0.180 3.781 3.960 0.002 0.000 0.209 102 G C -0.048 174.912 174.900 0.100 0.000 1.127 102 G CA -0.465 44.676 45.100 0.070 0.000 0.681 102 G HN 0.533 nan 8.290 nan 0.000 0.517 103 E N 1.170 121.437 120.200 0.112 0.000 2.437 103 E HA 0.444 4.795 4.350 0.002 0.000 0.263 103 E C 0.415 177.110 176.600 0.159 0.000 1.030 103 E CA -0.409 56.047 56.400 0.094 0.000 0.934 103 E CB 0.697 30.422 29.700 0.041 0.000 0.943 103 E HN 0.250 nan 8.360 nan 0.000 0.444 104 F N 2.531 122.451 119.950 -0.051 0.000 2.137 104 F HA 0.184 4.712 4.527 0.001 0.000 0.238 104 F C -1.532 174.154 175.800 -0.190 0.000 0.875 104 F CA -1.450 56.505 58.000 -0.075 0.000 1.146 104 F CB -0.727 38.243 39.000 -0.049 0.000 1.988 104 F HN 0.222 nan 8.300 nan 0.000 0.595 105 P HA -0.203 nan 4.420 nan 0.000 0.251 105 P C -0.023 176.953 177.300 -0.540 0.000 1.105 105 P CA 1.055 63.351 63.100 -1.340 0.000 0.775 105 P CB -0.309 30.884 31.700 -0.845 0.000 0.689 106 H N 3.188 122.001 119.070 -0.429 0.000 2.353 106 H HA -0.019 4.537 4.556 0.000 0.000 0.300 106 H C 0.421 175.771 175.328 0.038 0.000 1.090 106 H CA 1.863 57.874 56.048 -0.062 0.000 1.327 106 H CB 0.545 30.302 29.762 -0.009 0.000 1.383 106 H HN 0.541 nan 8.280 nan 0.000 0.508 107 E N -1.018 119.056 120.200 -0.209 0.000 2.354 107 E HA 0.298 4.649 4.350 0.002 0.000 0.283 107 E C -1.799 174.719 176.600 -0.137 0.000 0.938 107 E CA -0.934 55.299 56.400 -0.278 0.000 0.777 107 E CB 1.269 30.785 29.700 -0.306 0.000 1.222 107 E HN 0.320 nan 8.360 nan 0.000 0.423 108 Y N 0.644 120.858 120.300 -0.144 0.000 2.581 108 Y HA 0.562 5.113 4.550 0.002 0.000 0.337 108 Y C -1.133 174.691 175.900 -0.126 0.000 1.108 108 Y CA -1.223 56.783 58.100 -0.157 0.000 1.033 108 Y CB 1.087 39.416 38.460 -0.219 0.000 1.318 108 Y HN 0.175 nan 8.280 nan 0.000 0.459 109 K N 1.657 122.117 120.400 0.099 0.000 2.095 109 K HA 0.503 4.824 4.320 0.002 0.000 0.252 109 K C -1.075 175.606 176.600 0.135 0.000 0.977 109 K CA -0.835 55.479 56.287 0.045 0.000 0.900 109 K CB 1.594 34.093 32.500 -0.002 0.000 1.060 109 K HN 0.797 nan 8.250 nan 0.000 0.449 110 E N 1.211 121.460 120.200 0.082 0.000 2.356 110 E HA 0.237 4.588 4.350 0.002 0.000 0.275 110 E C -1.537 175.100 176.600 0.061 0.000 0.904 110 E CA -0.730 55.726 56.400 0.094 0.000 0.757 110 E CB 2.594 32.373 29.700 0.131 0.000 1.232 110 E HN 0.223 nan 8.360 nan 0.000 0.442 111 K N 2.491 122.937 120.400 0.076 0.000 2.376 111 K HA 0.281 4.602 4.320 0.002 0.000 0.257 111 K C -1.202 175.506 176.600 0.180 0.000 0.939 111 K CA -0.672 55.677 56.287 0.105 0.000 0.809 111 K CB 0.841 33.390 32.500 0.081 0.000 1.121 111 K HN 0.292 nan 8.250 nan 0.000 0.425 112 F N 6.104 126.065 119.950 0.019 0.000 2.512 112 F HA 0.123 4.652 4.527 0.003 0.000 0.350 112 F C 0.612 176.433 175.800 0.035 0.000 1.212 112 F CA -0.413 57.605 58.000 0.030 0.000 1.099 112 F CB -0.143 38.865 39.000 0.014 0.000 1.238 112 F HN 0.620 nan 8.300 nan 0.000 0.600 113 I N 4.502 125.307 120.570 0.392 0.000 2.731 113 I HA 0.166 4.337 4.170 0.002 0.000 0.260 113 I C -0.085 176.124 176.117 0.153 0.000 1.138 113 I CA 0.630 62.047 61.300 0.195 0.000 1.461 113 I CB 0.231 38.318 38.000 0.145 0.000 1.128 113 I HN 0.469 nan 8.210 nan 0.000 0.438 114 L N -0.384 120.986 121.223 0.244 0.000 2.505 114 L HA 0.621 4.962 4.340 0.002 0.000 0.259 114 L C -1.798 175.246 176.870 0.289 0.000 0.952 114 L CA -0.610 54.338 54.840 0.179 0.000 0.840 114 L CB 2.011 44.162 42.059 0.152 0.000 1.358 114 L HN -0.376 nan 8.230 nan 0.000 0.409 115 V N 3.231 123.266 119.914 0.201 0.000 2.760 115 V HA 0.603 4.724 4.120 0.002 0.000 0.309 115 V C -1.792 174.460 176.094 0.263 0.000 1.077 115 V CA -0.234 62.262 62.300 0.328 0.000 0.910 115 V CB 2.135 34.148 31.823 0.317 0.000 1.008 115 V HN 0.823 nan 8.190 nan 0.000 0.424 116 D N 4.476 125.063 120.400 0.313 0.000 2.389 116 D HA 0.342 4.983 4.640 0.002 0.000 0.256 116 D C 0.378 176.741 176.300 0.104 0.000 1.239 116 D CA -0.297 53.805 54.000 0.171 0.000 0.925 116 D CB 1.284 42.164 40.800 0.133 0.000 1.145 116 D HN 0.489 nan 8.370 nan 0.000 0.542 117 N N 2.058 120.861 118.700 0.171 0.000 2.270 117 N HA -0.121 4.620 4.740 0.002 0.000 0.181 117 N C 1.300 176.726 175.510 -0.139 0.000 1.016 117 N CA 0.492 53.654 53.050 0.187 0.000 0.870 117 N CB 0.257 38.943 38.487 0.332 0.000 0.979 117 N HN 0.634 nan 8.380 nan 0.000 0.431 118 E N 0.193 120.285 120.200 -0.180 0.000 2.072 118 E HA -0.148 4.203 4.350 0.002 0.000 0.191 118 E C 0.836 177.215 176.600 -0.369 0.000 0.985 118 E CA 0.903 57.126 56.400 -0.295 0.000 0.801 118 E CB 0.068 29.531 29.700 -0.395 0.000 0.750 118 E HN 0.459 nan 8.360 nan 0.000 0.452 119 H N 0.031 119.005 119.070 -0.160 0.000 2.548 119 H HA 0.190 4.747 4.556 0.002 0.000 0.265 119 H C 0.190 175.359 175.328 -0.265 0.000 0.969 119 H CA 0.378 56.346 56.048 -0.132 0.000 1.155 119 H CB 0.185 29.890 29.762 -0.095 0.000 1.394 119 H HN 0.111 nan 8.280 nan 0.000 0.570 120 R N -0.056 120.063 120.500 -0.634 0.000 3.152 120 R HA -0.158 4.184 4.340 0.002 0.000 0.252 120 R C -0.886 174.799 176.300 -1.024 0.000 0.930 120 R CA 0.110 55.230 56.100 -1.634 0.000 0.642 120 R CB -1.887 27.729 30.300 -1.139 0.000 1.205 120 R HN 0.201 nan 8.270 nan 0.000 0.452 121 L N 0.275 121.143 121.223 -0.593 0.000 2.401 121 L HA 0.573 4.915 4.340 0.002 0.000 0.266 121 L C -0.838 176.246 176.870 0.356 0.000 0.991 121 L CA -0.665 54.179 54.840 0.006 0.000 0.818 121 L CB 1.796 43.826 42.059 -0.049 0.000 1.321 121 L HN 0.173 nan 8.230 nan 0.000 0.413 122 K N 4.272 124.889 120.400 0.361 0.000 2.535 122 K HA 0.481 4.802 4.320 0.002 0.000 0.250 122 K C -1.688 175.046 176.600 0.223 0.000 0.948 122 K CA -0.744 55.780 56.287 0.395 0.000 0.796 122 K CB 1.528 34.273 32.500 0.409 0.000 1.216 122 K HN 0.459 nan 8.250 nan 0.000 0.432 123 K N 3.361 123.901 120.400 0.233 0.000 2.358 123 K HA 0.346 4.667 4.320 0.002 0.000 0.260 123 K C -0.697 175.991 176.600 0.148 0.000 0.956 123 K CA -0.973 55.402 56.287 0.148 0.000 0.834 123 K CB 2.067 34.642 32.500 0.126 0.000 1.102 123 K HN 0.427 nan 8.250 nan 0.000 0.431 124 V N 0.220 120.176 119.914 0.071 0.000 2.487 124 V HA 0.427 4.549 4.120 0.002 0.000 0.298 124 V C -0.385 175.738 176.094 0.048 0.000 1.028 124 V CA -0.812 61.523 62.300 0.059 0.000 0.860 124 V CB 1.586 33.403 31.823 -0.009 0.000 0.991 124 V HN 0.875 nan 8.190 nan 0.000 0.427 128 E N 1.519 121.716 120.200 -0.004 0.000 2.354 128 E HA 0.525 4.877 4.350 0.002 0.000 0.283 128 E C 0.055 176.650 176.600 -0.010 0.000 0.938 128 E CA -0.027 56.368 56.400 -0.007 0.000 0.777 128 E CB 2.100 31.797 29.700 -0.004 0.000 1.222 128 E HN 0.616 nan 8.360 nan 0.000 0.423 129 G N 1.945 110.728 108.800 -0.028 0.000 2.642 129 G HA2 0.069 4.031 3.960 0.002 0.000 0.231 129 G HA3 0.069 4.031 3.960 0.002 0.000 0.231 129 G C 0.739 175.566 174.900 -0.122 0.000 1.338 129 G CA -0.032 45.041 45.100 -0.045 0.000 0.883 129 G HN 1.629 nan 8.290 nan 0.000 0.570 130 G N -1.275 107.404 108.800 -0.202 0.000 2.651 130 G HA2 -0.209 3.752 3.960 0.002 0.000 0.315 130 G HA3 -0.209 3.752 3.960 0.002 0.000 0.315 130 G C 0.967 175.593 174.900 -0.458 0.000 1.258 130 G CA 1.788 46.569 45.100 -0.530 0.000 1.002 130 G HN 1.877 nan 8.290 nan 0.000 0.551 131 Y N 0.986 121.108 120.300 -0.296 0.000 2.497 131 Y HA 0.184 4.735 4.550 0.002 0.000 0.292 131 Y C 2.829 178.654 175.900 -0.125 0.000 1.137 131 Y CA 1.190 59.190 58.100 -0.167 0.000 1.285 131 Y CB -0.391 37.907 38.460 -0.269 0.000 0.991 131 Y HN 0.311 nan 8.280 nan 0.000 0.556 132 L N -0.324 120.876 121.223 -0.038 0.000 2.456 132 L HA -0.136 4.205 4.340 0.002 0.000 0.224 132 L C 0.769 177.613 176.870 -0.044 0.000 1.148 132 L CA 0.902 55.726 54.840 -0.026 0.000 0.825 132 L CB -0.240 41.799 42.059 -0.033 0.000 0.937 132 L HN 0.140 nan 8.230 nan 0.000 0.450 133 D N -0.131 120.245 120.400 -0.041 0.000 2.342 133 D HA 0.141 4.782 4.640 0.002 0.000 0.221 133 D C 0.437 176.689 176.300 -0.081 0.000 1.101 133 D CA 0.378 54.355 54.000 -0.038 0.000 0.837 133 D CB 0.940 41.744 40.800 0.008 0.000 0.938 133 D HN 0.083 nan 8.370 nan 0.000 0.508 134 L N -0.595 120.547 121.223 -0.135 0.000 2.980 134 L HA 0.331 4.672 4.340 0.002 0.000 0.314 134 L C 1.049 177.595 176.870 -0.541 0.000 1.303 134 L CA -0.036 54.653 54.840 -0.252 0.000 0.785 134 L CB 0.481 42.583 42.059 0.071 0.000 1.190 134 L HN 0.102 nan 8.230 nan 0.000 0.567 135 G N -0.271 108.061 108.800 -0.781 0.000 2.184 135 G HA2 -0.233 3.728 3.960 0.002 0.000 0.264 135 G HA3 -0.233 3.728 3.960 0.002 0.000 0.264 135 G C 0.209 175.055 174.900 -0.089 0.000 0.975 135 G CA 0.317 45.022 45.100 -0.658 0.000 0.642 135 G HN 0.281 nan 8.290 nan 0.000 0.536 136 V N 1.514 121.421 119.914 -0.011 0.000 2.407 136 V HA 0.577 4.698 4.120 0.002 0.000 0.278 136 V C 1.432 177.604 176.094 0.130 0.000 1.037 136 V CA 0.604 62.989 62.300 0.141 0.000 0.900 136 V CB 1.363 33.291 31.823 0.175 0.000 0.983 136 V HN 0.647 nan 8.190 nan 0.000 0.459 137 T N 0.528 115.199 114.554 0.196 0.000 3.023 137 T HA 0.249 4.600 4.350 0.002 0.000 0.253 137 T C -0.173 174.671 174.700 0.241 0.000 1.038 137 T CA 0.093 62.303 62.100 0.184 0.000 0.962 137 T CB -0.108 68.871 68.868 0.186 0.000 1.018 137 T HN 0.561 nan 8.240 nan 0.000 0.521 138 Y N 0.148 120.482 120.300 0.057 0.000 2.480 138 Y HA 0.578 5.130 4.550 0.003 0.000 0.329 138 Y C -1.948 173.967 175.900 0.024 0.000 1.127 138 Y CA -1.740 56.324 58.100 -0.061 0.000 1.037 138 Y CB 1.476 39.708 38.460 -0.379 0.000 1.320 138 Y HN 0.155 nan 8.280 nan 0.000 0.446 142 T N 1.643 116.190 114.554 -0.012 0.000 2.807 142 T HA 0.662 5.013 4.350 0.002 0.000 0.279 142 T C 0.024 174.751 174.700 0.045 0.000 0.993 142 T CA -0.389 61.725 62.100 0.024 0.000 0.970 142 T CB 1.087 69.959 68.868 0.006 0.000 0.950 142 T HN 0.161 nan 8.240 nan 0.000 0.441 143 I N 2.758 123.369 120.570 0.068 0.000 2.406 143 I HA 0.341 4.512 4.170 0.002 0.000 0.290 143 I C -0.061 176.116 176.117 0.100 0.000 0.999 143 I CA -0.492 60.828 61.300 0.033 0.000 1.124 143 I CB 1.390 39.338 38.000 -0.087 0.000 1.289 143 I HN 0.640 nan 8.210 nan 0.000 0.441 144 H N 5.862 124.899 119.070 -0.056 0.000 2.823 144 H HA 0.548 5.105 4.556 0.002 0.000 0.332 144 H C -1.607 173.679 175.328 -0.071 0.000 0.980 144 H CA -0.782 55.226 56.048 -0.067 0.000 1.286 144 H CB 1.685 31.422 29.762 -0.041 0.000 1.541 144 H HN 0.326 nan 8.280 nan 0.000 0.521 145 V N 6.773 126.578 119.914 -0.182 0.000 2.334 145 V HA 0.113 4.234 4.120 0.002 0.000 0.267 145 V C 0.041 175.943 176.094 -0.321 0.000 1.040 145 V CA -0.550 61.649 62.300 -0.169 0.000 0.866 145 V CB 1.024 32.868 31.823 0.035 0.000 1.019 145 V HN 0.451 nan 8.190 nan 0.000 0.468 146 V N 8.412 128.130 119.914 -0.326 0.000 2.384 146 V HA 0.648 4.769 4.120 0.002 0.000 0.287 146 V C -2.205 173.809 176.094 -0.134 0.000 1.020 146 V CA -2.268 59.852 62.300 -0.301 0.000 0.850 146 V CB 2.358 33.956 31.823 -0.376 0.000 0.987 146 V HN 0.715 nan 8.190 nan 0.000 0.436 147 P HA 0.275 nan 4.420 nan 0.000 0.271 147 P C 0.002 177.280 177.300 -0.036 0.000 1.218 147 P CA 0.076 63.151 63.100 -0.042 0.000 0.780 147 P CB 1.451 33.133 31.700 -0.029 0.000 0.901 148 T N 0.643 115.185 114.554 -0.021 0.000 3.234 148 T HA 0.252 4.603 4.350 0.002 0.000 0.235 148 T C 1.034 175.728 174.700 -0.010 0.000 0.971 148 T CA 0.879 62.968 62.100 -0.017 0.000 1.292 148 T CB -0.490 68.369 68.868 -0.014 0.000 0.994 148 T HN 0.565 nan 8.240 nan 0.000 0.412 149 G N 0.426 109.223 108.800 -0.005 0.000 2.795 149 G HA2 0.471 4.432 3.960 0.002 0.000 0.267 149 G HA3 0.471 4.432 3.960 0.002 0.000 0.267 149 G C 0.658 175.559 174.900 0.001 0.000 1.362 149 G CA -0.216 44.883 45.100 -0.002 0.000 1.048 149 G HN 0.225 nan 8.290 nan 0.000 0.547 150 K N -0.837 119.564 120.400 0.002 0.000 2.044 150 K HA -0.101 4.220 4.320 0.002 0.000 0.210 150 K C 0.698 177.304 176.600 0.009 0.000 1.049 150 K CA 2.141 58.430 56.287 0.004 0.000 0.927 150 K CB 0.049 32.550 32.500 0.003 0.000 0.713 150 K HN 0.284 nan 8.250 nan 0.000 0.443 151 D N 0.113 120.519 120.400 0.009 0.000 2.788 151 D HA 0.151 4.792 4.640 0.002 0.000 0.289 151 D C -0.994 175.317 176.300 0.018 0.000 1.340 151 D CA 0.081 54.090 54.000 0.015 0.000 0.831 151 D CB 0.692 41.499 40.800 0.011 0.000 1.103 151 D HN 0.308 nan 8.370 nan 0.000 0.476 152 S N -0.470 115.239 115.700 0.016 0.000 2.564 152 S HA 0.785 5.256 4.470 0.002 0.000 0.274 152 S C -0.340 174.268 174.600 0.014 0.000 1.124 152 S CA -0.712 57.498 58.200 0.017 0.000 0.869 152 S CB 2.147 65.353 63.200 0.010 0.000 1.105 152 S HN 0.249 nan 8.310 nan 0.000 0.472 153 C N 0.167 119.477 119.300 0.018 0.000 3.321 153 C HA 0.902 5.363 4.460 0.002 0.000 0.329 153 C C -0.875 174.118 174.990 0.006 0.000 1.394 153 C CA -0.741 58.280 59.018 0.006 0.000 1.291 153 C CB 0.468 28.219 27.740 0.018 0.000 1.606 153 C HN 0.955 nan 8.230 nan 0.000 0.463 154 V N 1.079 120.981 119.914 -0.019 0.000 2.547 154 V HA 0.565 4.686 4.120 0.002 0.000 0.299 154 V C -0.129 175.958 176.094 -0.011 0.000 1.040 154 V CA -0.497 61.794 62.300 -0.015 0.000 0.913 154 V CB 1.529 33.331 31.823 -0.036 0.000 0.992 154 V HN 0.794 nan 8.190 nan 0.000 0.449 155 I N 3.476 124.064 120.570 0.031 0.000 2.306 155 I HA 0.338 4.509 4.170 0.002 0.000 0.288 155 I C 0.224 176.377 176.117 0.061 0.000 1.036 155 I CA -0.212 61.117 61.300 0.048 0.000 1.221 155 I CB 0.780 38.862 38.000 0.137 0.000 1.385 155 I HN 0.550 nan 8.210 nan 0.000 0.472 156 K N 5.045 125.467 120.400 0.038 0.000 2.257 156 K HA 0.372 4.693 4.320 0.002 0.000 0.270 156 K C -0.489 176.187 176.600 0.128 0.000 1.098 156 K CA -0.215 56.128 56.287 0.094 0.000 0.943 156 K CB 0.874 33.435 32.500 0.102 0.000 1.316 156 K HN 0.453 nan 8.250 nan 0.000 0.447 157 S N 1.453 117.250 115.700 0.161 0.000 2.462 157 S HA 0.383 4.854 4.470 0.002 0.000 0.294 157 S C -0.359 174.298 174.600 0.096 0.000 1.144 157 S CA -0.758 57.522 58.200 0.133 0.000 1.088 157 S CB 1.284 64.582 63.200 0.164 0.000 1.009 157 S HN 0.642 nan 8.310 nan 0.000 0.484 158 S N 1.146 116.846 115.700 -0.001 0.000 2.595 158 S HA 0.843 5.314 4.470 0.002 0.000 0.281 158 S C -0.689 173.825 174.600 -0.143 0.000 1.117 158 S CA -0.847 57.265 58.200 -0.148 0.000 0.873 158 S CB 1.876 64.875 63.200 -0.335 0.000 1.108 158 S HN 0.663 nan 8.310 nan 0.000 0.477 159 T N -0.890 113.548 114.554 -0.194 0.000 2.921 159 T HA 0.569 4.920 4.350 0.002 0.000 0.297 159 T C -1.282 173.291 174.700 -0.210 0.000 1.013 159 T CA -0.452 61.504 62.100 -0.241 0.000 0.990 159 T CB 1.571 70.255 68.868 -0.306 0.000 1.023 159 T HN 0.836 nan 8.240 nan 0.000 0.447 160 E N 3.567 123.642 120.200 -0.208 0.000 2.183 160 E HA 0.596 4.947 4.350 0.002 0.000 0.271 160 E C -1.452 175.124 176.600 -0.040 0.000 0.919 160 E CA -0.927 55.429 56.400 -0.073 0.000 0.781 160 E CB 1.156 30.884 29.700 0.046 0.000 1.140 160 E HN 0.748 nan 8.360 nan 0.000 0.402 161 Y N 0.773 121.039 120.300 -0.058 0.000 2.581 161 Y HA 0.560 5.112 4.550 0.003 0.000 0.345 161 Y C -1.420 174.666 175.900 0.309 0.000 1.036 161 Y CA -1.220 56.888 58.100 0.014 0.000 1.042 161 Y CB 1.102 39.548 38.460 -0.024 0.000 1.289 161 Y HN 0.367 nan 8.280 nan 0.000 0.471 162 H N 1.728 120.988 119.070 0.316 0.000 2.539 162 H HA 0.684 5.241 4.556 0.002 0.000 0.332 162 H C -0.969 174.496 175.328 0.229 0.000 1.031 162 H CA -1.459 54.686 56.048 0.163 0.000 1.206 162 H CB 1.593 31.433 29.762 0.129 0.000 1.446 162 H HN 0.746 nan 8.280 nan 0.000 0.496 163 V N 0.788 120.878 119.914 0.294 0.000 2.656 163 V HA 0.425 4.546 4.120 0.002 0.000 0.307 163 V C 0.246 176.468 176.094 0.212 0.000 1.051 163 V CA -1.366 61.102 62.300 0.280 0.000 0.893 163 V CB 1.982 34.008 31.823 0.340 0.000 0.999 163 V HN 0.521 nan 8.190 nan 0.000 0.426 164 K N 3.586 124.127 120.400 0.234 0.000 2.489 164 K HA 0.140 4.461 4.320 0.002 0.000 0.278 164 K C -1.778 174.954 176.600 0.219 0.000 1.000 164 K CA -0.883 55.542 56.287 0.230 0.000 1.012 164 K CB 0.564 33.253 32.500 0.314 0.000 0.903 164 K HN 0.426 nan 8.250 nan 0.000 0.485 165 P HA -0.197 nan 4.420 nan 0.000 0.218 165 P C 0.263 177.597 177.300 0.057 0.000 1.148 165 P CA 1.296 64.446 63.100 0.082 0.000 0.822 165 P CB 0.227 31.954 31.700 0.045 0.000 0.784 166 E N -1.362 118.855 120.200 0.027 0.000 2.160 166 E HA -0.146 4.205 4.350 0.002 0.000 0.195 166 E C 1.220 177.668 176.600 -0.252 0.000 0.991 166 E CA 1.181 57.493 56.400 -0.147 0.000 0.810 166 E CB -0.953 28.586 29.700 -0.269 0.000 0.742 166 E HN 0.373 nan 8.360 nan 0.000 0.466 167 F N -0.315 119.673 119.950 0.063 0.000 2.695 167 F HA 0.089 4.617 4.527 0.002 0.000 0.303 167 F C 1.843 177.696 175.800 0.089 0.000 1.091 167 F CA -0.183 57.862 58.000 0.074 0.000 1.300 167 F CB 0.236 39.291 39.000 0.092 0.000 1.071 167 F HN -0.071 nan 8.300 nan 0.000 0.578 168 V N -1.407 118.642 119.914 0.225 0.000 2.392 168 V HA -0.257 3.864 4.120 0.002 0.000 0.249 168 V C 2.157 178.340 176.094 0.147 0.000 1.059 168 V CA 1.822 64.235 62.300 0.190 0.000 1.051 168 V CB -0.621 31.277 31.823 0.126 0.000 0.658 168 V HN 0.102 nan 8.190 nan 0.000 0.455 169 K N 0.287 120.745 120.400 0.096 0.000 2.243 169 K HA 0.349 4.670 4.320 0.002 0.000 0.201 169 K C 1.877 178.518 176.600 0.068 0.000 1.051 169 K CA 1.054 57.380 56.287 0.065 0.000 0.970 169 K CB -0.375 32.142 32.500 0.029 0.000 0.755 169 K HN 0.573 nan 8.250 nan 0.000 0.465 170 I N -0.624 120.000 120.570 0.091 0.000 2.546 170 I HA -0.170 4.001 4.170 0.002 0.000 0.255 170 I C 1.759 177.942 176.117 0.110 0.000 1.163 170 I CA 0.795 62.154 61.300 0.099 0.000 1.457 170 I CB 0.160 38.255 38.000 0.159 0.000 1.092 170 I HN -0.077 nan 8.210 nan 0.000 0.434 171 V N 0.748 120.746 119.914 0.141 0.000 3.621 171 V HA -0.039 4.082 4.120 0.002 0.000 0.263 171 V C 2.134 178.248 176.094 0.032 0.000 1.272 171 V CA 0.813 63.176 62.300 0.104 0.000 1.080 171 V CB 0.122 32.028 31.823 0.137 0.000 0.816 171 V HN 0.508 nan 8.190 nan 0.000 0.451 172 E N 1.077 121.332 120.200 0.091 0.000 2.208 172 E HA -0.083 4.268 4.350 0.002 0.000 0.193 172 E C -0.714 175.917 176.600 0.052 0.000 0.988 172 E CA 1.016 57.475 56.400 0.099 0.000 0.828 172 E CB -1.117 28.667 29.700 0.140 0.000 0.763 172 E HN 0.497 nan 8.360 nan 0.000 0.478 173 P HA 0.018 nan 4.420 nan 0.000 0.237 173 P C 0.855 178.176 177.300 0.035 0.000 1.178 173 P CA 0.728 63.849 63.100 0.036 0.000 0.766 173 P CB 0.140 31.859 31.700 0.030 0.000 0.876 174 L N -1.668 119.574 121.223 0.032 0.000 2.269 174 L HA 0.161 4.502 4.340 0.002 0.000 0.200 174 L C 1.079 177.962 176.870 0.023 0.000 1.069 174 L CA 0.114 55.011 54.840 0.094 0.000 0.804 174 L CB -0.298 41.893 42.059 0.221 0.000 0.987 174 L HN -0.180 nan 8.230 nan 0.000 0.468 175 I N 1.184 121.620 120.570 -0.223 0.000 2.452 175 I HA 0.051 4.222 4.170 0.002 0.000 0.287 175 I C 0.512 176.561 176.117 -0.113 0.000 1.079 175 I CA 0.245 61.312 61.300 -0.389 0.000 1.387 175 I CB 0.747 38.279 38.000 -0.779 0.000 1.404 175 I HN 0.246 nan 8.210 nan 0.000 0.522 176 T N 0.063 114.594 114.554 -0.038 0.000 2.742 176 T HA 0.204 4.555 4.350 0.002 0.000 0.282 176 T C 0.457 175.170 174.700 0.022 0.000 1.025 176 T CA -0.600 61.508 62.100 0.014 0.000 1.020 176 T CB 1.651 70.537 68.868 0.030 0.000 1.317 176 T HN 0.358 nan 8.240 nan 0.000 0.538 177 T N -0.586 113.985 114.554 0.028 0.000 3.129 177 T HA 0.263 4.614 4.350 0.002 0.000 0.251 177 T C 1.921 176.596 174.700 -0.041 0.000 1.117 177 T CA 0.982 63.087 62.100 0.009 0.000 1.034 177 T CB -1.295 67.604 68.868 0.052 0.000 0.968 177 T HN 0.774 nan 8.240 nan 0.000 0.526 178 G N 2.628 111.420 108.800 -0.013 0.000 2.599 178 G HA2 -0.200 3.761 3.960 0.002 0.000 0.219 178 G HA3 -0.200 3.761 3.960 0.002 0.000 0.219 178 G C -0.561 174.325 174.900 -0.024 0.000 1.193 178 G CA 0.937 46.023 45.100 -0.024 0.000 0.778 178 G HN 0.442 nan 8.290 nan 0.000 0.589 179 P HA -0.014 nan 4.420 nan 0.000 0.218 179 P C 1.878 179.210 177.300 0.055 0.000 1.149 179 P CA 0.480 63.618 63.100 0.062 0.000 0.817 179 P CB -0.014 31.763 31.700 0.129 0.000 0.785 180 L N -0.464 120.773 121.223 0.023 0.000 2.072 180 L HA -0.002 4.339 4.340 0.002 0.000 0.205 180 L C 2.460 179.289 176.870 -0.069 0.000 1.079 180 L CA 1.730 56.581 54.840 0.019 0.000 0.752 180 L CB -1.991 40.082 42.059 0.023 0.000 0.906 180 L HN -0.107 nan 8.230 nan 0.000 0.436 181 A N -0.398 122.256 122.820 -0.276 0.000 1.978 181 A HA 0.017 4.338 4.320 0.002 0.000 0.220 181 A C 1.661 179.181 177.584 -0.108 0.000 1.170 181 A CA 1.181 52.961 52.037 -0.429 0.000 0.636 181 A CB -0.894 17.772 19.000 -0.557 0.000 0.810 181 A HN 0.362 nan 8.150 nan 0.000 0.448 185 D N 1.451 121.910 120.400 0.098 0.000 2.144 185 D HA 0.028 4.669 4.640 0.002 0.000 0.199 185 D C 2.015 178.341 176.300 0.044 0.000 0.984 185 D CA 1.748 55.791 54.000 0.073 0.000 0.834 185 D CB -0.311 40.523 40.800 0.057 0.000 0.955 185 D HN 0.556 nan 8.370 nan 0.000 0.465 186 A N 0.538 123.372 122.820 0.023 0.000 1.872 186 A HA -0.053 4.268 4.320 0.002 0.000 0.214 186 A C 2.362 179.940 177.584 -0.010 0.000 1.187 186 A CA 0.625 52.664 52.037 0.004 0.000 0.614 186 A CB -0.646 18.351 19.000 -0.004 0.000 0.826 186 A HN 0.136 nan 8.150 nan 0.000 0.442 187 I N -0.320 120.226 120.570 -0.039 0.000 2.226 187 I HA -0.237 3.934 4.170 0.002 0.000 0.245 187 I C 2.765 178.883 176.117 0.002 0.000 1.100 187 I CA 1.323 62.581 61.300 -0.071 0.000 1.374 187 I CB -0.274 37.584 38.000 -0.237 0.000 1.057 187 I HN 0.234 nan 8.210 nan 0.000 0.413 188 S N 0.607 116.336 115.700 0.048 0.000 2.369 188 S HA -0.267 4.204 4.470 0.002 0.000 0.225 188 S C 1.990 176.613 174.600 0.038 0.000 1.043 188 S CA 1.687 59.926 58.200 0.065 0.000 1.074 188 S CB -0.235 63.014 63.200 0.082 0.000 0.962 188 S HN 0.364 nan 8.310 nan 0.000 0.433 189 K N 0.636 121.053 120.400 0.029 0.000 2.097 189 K HA 0.053 4.374 4.320 0.002 0.000 0.205 189 K C 2.097 178.700 176.600 0.005 0.000 1.050 189 K CA 0.667 56.966 56.287 0.019 0.000 0.938 189 K CB -0.313 32.198 32.500 0.017 0.000 0.718 189 K HN 0.238 nan 8.250 nan 0.000 0.442 190 L N 1.301 122.521 121.223 -0.005 0.000 2.191 190 L HA -0.119 4.223 4.340 0.002 0.000 0.212 190 L C 1.732 178.585 176.870 -0.028 0.000 1.103 190 L CA 1.580 56.407 54.840 -0.021 0.000 0.769 190 L CB -0.160 41.882 42.059 -0.029 0.000 0.908 190 L HN -0.015 nan 8.230 nan 0.000 0.438 191 V N -0.275 119.631 119.914 -0.013 0.000 3.174 191 V HA -0.071 4.050 4.120 0.002 0.000 0.254 191 V C 1.914 178.014 176.094 0.010 0.000 1.120 191 V CA 0.297 62.592 62.300 -0.009 0.000 1.114 191 V CB 0.033 31.861 31.823 0.008 0.000 0.756 191 V HN 0.264 nan 8.190 nan 0.000 0.467 192 L N 1.734 122.968 121.223 0.019 0.000 2.922 192 L HA 0.173 4.514 4.340 0.002 0.000 0.244 192 L C 0.030 176.918 176.870 0.030 0.000 1.324 192 L CA 0.329 55.189 54.840 0.033 0.000 1.172 192 L CB -0.324 41.758 42.059 0.038 0.000 1.545 192 L HN 0.330 nan 8.230 nan 0.000 0.438 193 E N 0.401 120.608 120.200 0.012 0.000 2.207 193 E HA 0.195 4.546 4.350 0.002 0.000 0.250 193 E C -0.285 176.308 176.600 -0.012 0.000 0.890 193 E CA -0.407 55.979 56.400 -0.023 0.000 0.749 193 E CB 0.907 30.574 29.700 -0.056 0.000 1.193 193 E HN 0.286 nan 8.360 nan 0.000 0.423 194 H N 0.000 119.063 119.070 -0.011 0.000 2.539 194 H HA 0.000 4.558 4.556 0.003 0.000 0.296 194 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 194 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496