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 3elv_1_A DATA FIRST_RESID 51 DATA SEQUENCE KHVEPQDAIS PDNYMDMLGL EARDRTMYEL VIYRKNDKDK GPWKRYDLNG DATA SEQUENCE RSCYLVGREL GHXXXXXXXX XTEIVVADIG IPEETSSKQH CVIQFRNVRG DATA SEQUENCE ILKCYVMDLD SSNGTCLNNV VIPGARYIEL RSGDVLTLSE FEEDNDYELI DATA SEQUENCE FMNV 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.622 176.600 0.037 0.000 0.988 51 K CA 0.000 56.296 56.287 0.015 0.000 0.838 51 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 52 H N 2.010 121.062 119.070 -0.030 0.000 2.489 52 H HA 0.467 5.022 4.556 -0.001 0.000 0.322 52 H C -1.224 174.102 175.328 -0.002 0.000 1.091 52 H CA -0.286 55.750 56.048 -0.020 0.000 1.291 52 H CB 1.701 31.457 29.762 -0.009 0.000 1.436 52 H HN 0.002 nan 8.280 nan 0.000 0.480 53 V N 4.918 124.500 119.914 -0.555 0.000 2.709 53 V HA 0.304 4.423 4.120 -0.002 0.000 0.308 53 V C -0.367 175.378 176.094 -0.581 0.000 1.062 53 V CA -0.805 61.227 62.300 -0.445 0.000 0.901 53 V CB 1.966 33.679 31.823 -0.184 0.000 1.003 53 V HN 0.885 nan 8.190 nan 0.000 0.425 54 E N 5.800 125.797 120.200 -0.338 0.000 2.415 54 E HA 0.266 4.615 4.350 -0.002 0.000 0.262 54 E C -2.244 174.308 176.600 -0.079 0.000 1.038 54 E CA -1.127 55.191 56.400 -0.137 0.000 0.921 54 E CB 0.559 30.259 29.700 0.000 0.000 0.950 54 E HN 0.667 nan 8.360 nan 0.000 0.438 55 P HA -0.057 nan 4.420 nan 0.000 0.274 55 P C 0.096 177.377 177.300 -0.030 0.000 1.256 55 P CA -0.118 62.960 63.100 -0.036 0.000 0.795 55 P CB 0.439 32.094 31.700 -0.075 0.000 1.038 56 Q N 0.767 120.552 119.800 -0.025 0.000 2.291 56 Q HA -0.167 4.172 4.340 -0.002 0.000 0.205 56 Q C 0.431 176.428 176.000 -0.004 0.000 0.970 56 Q CA 1.637 57.432 55.803 -0.014 0.000 0.876 56 Q CB -0.614 28.117 28.738 -0.011 0.000 0.935 56 Q HN 0.422 nan 8.270 nan 0.000 0.455 57 D N 0.432 120.827 120.400 -0.008 0.000 2.340 57 D HA 0.219 4.858 4.640 -0.002 0.000 0.217 57 D C 0.029 176.342 176.300 0.022 0.000 1.081 57 D CA 0.063 54.070 54.000 0.010 0.000 0.842 57 D CB -0.023 40.782 40.800 0.008 0.000 0.934 57 D HN 0.393 nan 8.370 nan 0.000 0.511 58 A N 0.641 123.468 122.820 0.011 0.000 2.561 58 A HA 0.412 4.731 4.320 -0.002 0.000 0.234 58 A C 0.066 177.685 177.584 0.058 0.000 1.055 58 A CA 0.052 52.110 52.037 0.034 0.000 0.756 58 A CB -0.138 18.881 19.000 0.032 0.000 0.986 58 A HN 0.500 nan 8.150 nan 0.000 0.505 59 I N 0.923 121.543 120.570 0.083 0.000 2.882 59 I HA 0.357 4.526 4.170 -0.002 0.000 0.298 59 I C 0.076 176.231 176.117 0.064 0.000 1.462 59 I CA -0.348 61.003 61.300 0.084 0.000 1.000 59 I CB 2.131 40.212 38.000 0.134 0.000 1.340 59 I HN 0.834 nan 8.210 nan 0.000 0.462 60 S N 5.080 120.795 115.700 0.024 0.000 2.610 60 S HA 0.503 4.972 4.470 -0.002 0.000 0.273 60 S C -2.236 172.290 174.600 -0.124 0.000 1.274 60 S CA -0.985 57.175 58.200 -0.066 0.000 1.023 60 S CB 1.410 64.593 63.200 -0.030 0.000 0.962 60 S HN 0.474 nan 8.310 nan 0.000 0.523 61 P HA -0.109 nan 4.420 nan 0.000 0.215 61 P C 0.775 178.093 177.300 0.030 0.000 1.157 61 P CA 1.283 64.257 63.100 -0.210 0.000 0.874 61 P CB -0.057 31.449 31.700 -0.324 0.000 0.790 62 D N -0.950 119.456 120.400 0.011 0.000 2.126 62 D HA -0.190 4.449 4.640 -0.002 0.000 0.190 62 D C 1.722 178.056 176.300 0.057 0.000 1.001 62 D CA 1.312 55.338 54.000 0.044 0.000 0.841 62 D CB -1.098 39.720 40.800 0.031 0.000 0.949 62 D HN 0.303 nan 8.370 nan 0.000 0.446 63 N N -1.122 117.611 118.700 0.054 0.000 2.142 63 N HA -0.174 4.565 4.740 -0.002 0.000 0.186 63 N C 1.794 177.349 175.510 0.075 0.000 1.023 63 N CA 0.456 53.538 53.050 0.053 0.000 0.852 63 N CB -0.133 38.382 38.487 0.046 0.000 0.998 63 N HN 0.156 nan 8.380 nan 0.000 0.424 64 Y N 1.746 122.042 120.300 -0.007 0.000 2.081 64 Y HA -0.253 4.296 4.550 -0.001 0.000 0.280 64 Y C 2.333 178.243 175.900 0.017 0.000 1.163 64 Y CA 1.673 59.778 58.100 0.008 0.000 1.135 64 Y CB -0.091 38.375 38.460 0.010 0.000 0.970 64 Y HN 0.045 nan 8.280 nan 0.000 0.498 65 M N -0.314 119.404 119.600 0.195 0.000 2.229 65 M HA -0.179 4.300 4.480 -0.002 0.000 0.264 65 M C 1.520 177.831 176.300 0.018 0.000 1.063 65 M CA 1.389 56.756 55.300 0.112 0.000 1.114 65 M CB -0.982 31.700 32.600 0.136 0.000 1.387 65 M HN 0.290 nan 8.290 nan 0.000 0.420 66 D N 0.564 120.973 120.400 0.014 0.000 2.097 66 D HA -0.116 4.523 4.640 -0.002 0.000 0.195 66 D C 2.060 178.338 176.300 -0.037 0.000 0.989 66 D CA 1.260 55.256 54.000 -0.006 0.000 0.827 66 D CB -0.201 40.600 40.800 0.002 0.000 0.966 66 D HN 0.333 nan 8.370 nan 0.000 0.456 67 M N -0.213 119.344 119.600 -0.071 0.000 2.213 67 M HA -0.101 4.378 4.480 -0.002 0.000 0.263 67 M C 1.878 178.111 176.300 -0.111 0.000 1.062 67 M CA 0.929 56.169 55.300 -0.100 0.000 1.105 67 M CB -0.048 32.462 32.600 -0.150 0.000 1.385 67 M HN 0.007 nan 8.290 nan 0.000 0.417 68 L N -0.843 120.303 121.223 -0.129 0.000 2.492 68 L HA 0.137 4.476 4.340 -0.002 0.000 0.223 68 L C 1.241 178.082 176.870 -0.048 0.000 1.132 68 L CA 0.230 55.010 54.840 -0.099 0.000 0.850 68 L CB -0.465 41.530 42.059 -0.107 0.000 0.966 68 L HN 0.571 nan 8.230 nan 0.000 0.454 69 G N 1.056 109.835 108.800 -0.036 0.000 2.182 69 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.248 69 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.248 69 G C 0.006 174.901 174.900 -0.010 0.000 1.042 69 G CA -0.249 44.839 45.100 -0.020 0.000 0.775 69 G HN 0.214 nan 8.290 nan 0.000 0.501 70 L N 0.930 122.151 121.223 -0.003 0.000 2.290 70 L HA 0.404 4.743 4.340 -0.002 0.000 0.284 70 L C 1.205 178.079 176.870 0.006 0.000 1.078 70 L CA -0.880 53.963 54.840 0.005 0.000 0.815 70 L CB 0.813 42.882 42.059 0.018 0.000 1.162 70 L HN 0.547 nan 8.230 nan 0.000 0.435 71 E N 2.395 122.597 120.200 0.003 0.000 2.404 71 E HA 0.145 4.494 4.350 -0.002 0.000 0.261 71 E C 0.864 177.466 176.600 0.002 0.000 1.074 71 E CA -0.056 56.345 56.400 0.002 0.000 0.917 71 E CB 1.046 30.746 29.700 -0.001 0.000 0.965 71 E HN 0.674 nan 8.360 nan 0.000 0.433 72 A N 3.418 126.239 122.820 0.002 0.000 1.958 72 A HA -0.310 4.009 4.320 -0.002 0.000 0.221 72 A C 2.185 179.765 177.584 -0.006 0.000 1.178 72 A CA 2.172 54.209 52.037 0.000 0.000 0.642 72 A CB -0.854 18.145 19.000 -0.001 0.000 0.816 72 A HN 0.839 nan 8.150 nan 0.000 0.453 73 R N -1.152 119.343 120.500 -0.007 0.000 2.235 73 R HA -0.027 4.312 4.340 -0.002 0.000 0.213 73 R C -0.096 176.196 176.300 -0.013 0.000 1.059 73 R CA 1.456 57.548 56.100 -0.012 0.000 0.997 73 R CB -0.297 29.997 30.300 -0.011 0.000 0.884 73 R HN 0.290 nan 8.270 nan 0.000 0.462 74 D N 1.097 121.493 120.400 -0.007 0.000 2.388 74 D HA 0.107 4.746 4.640 -0.002 0.000 0.221 74 D C -0.239 176.061 176.300 0.000 0.000 1.133 74 D CA 0.050 54.048 54.000 -0.004 0.000 0.831 74 D CB 0.429 41.230 40.800 0.001 0.000 0.962 74 D HN 0.262 nan 8.370 nan 0.000 0.502 75 R N 0.076 120.572 120.500 -0.006 0.000 2.664 75 R HA 0.440 4.780 4.340 -0.002 0.000 0.286 75 R C -0.089 176.183 176.300 -0.046 0.000 0.967 75 R CA -0.599 55.501 56.100 0.001 0.000 0.933 75 R CB 0.918 31.230 30.300 0.020 0.000 1.146 75 R HN -0.225 nan 8.270 nan 0.000 0.468 76 T N 3.830 118.343 114.554 -0.068 0.000 2.834 76 T HA 0.187 4.536 4.350 -0.002 0.000 0.298 76 T C 0.460 174.960 174.700 -0.333 0.000 0.966 76 T CA -0.035 61.927 62.100 -0.231 0.000 1.141 76 T CB 0.296 68.992 68.868 -0.288 0.000 0.905 76 T HN 0.183 nan 8.240 nan 0.000 0.535 77 M N 3.573 122.958 119.600 -0.358 0.000 2.318 77 M HA 0.404 4.883 4.480 -0.002 0.000 0.347 77 M C -0.905 175.129 176.300 -0.442 0.000 1.175 77 M CA -0.615 54.528 55.300 -0.263 0.000 1.075 77 M CB 0.990 33.508 32.600 -0.137 0.000 1.614 77 M HN 0.554 nan 8.290 nan 0.000 0.456 78 Y N 0.968 121.248 120.300 -0.032 0.000 2.393 78 Y HA 0.522 5.071 4.550 -0.001 0.000 0.341 78 Y C 0.239 176.129 175.900 -0.017 0.000 0.988 78 Y CA -0.722 57.366 58.100 -0.021 0.000 1.078 78 Y CB 1.595 40.179 38.460 0.207 0.000 1.203 78 Y HN 0.624 nan 8.280 nan 0.000 0.453 79 E N 1.632 121.866 120.200 0.056 0.000 2.413 79 E HA 0.561 4.910 4.350 -0.002 0.000 0.277 79 E C -2.173 174.468 176.600 0.068 0.000 0.958 79 E CA -1.240 55.195 56.400 0.059 0.000 0.779 79 E CB 2.387 32.096 29.700 0.015 0.000 1.278 79 E HN 0.446 nan 8.360 nan 0.000 0.456 80 L N 1.948 123.238 121.223 0.112 0.000 2.276 80 L HA 0.327 4.666 4.340 -0.002 0.000 0.286 80 L C -1.289 175.664 176.870 0.138 0.000 1.024 80 L CA -0.647 54.277 54.840 0.140 0.000 0.826 80 L CB 1.495 43.621 42.059 0.111 0.000 1.211 80 L HN 0.508 nan 8.230 nan 0.000 0.422 81 V N 6.781 126.757 119.914 0.104 0.000 2.383 81 V HA 0.390 4.509 4.120 -0.002 0.000 0.275 81 V C 0.323 176.443 176.094 0.044 0.000 1.036 81 V CA -0.401 61.915 62.300 0.027 0.000 0.889 81 V CB 1.030 32.860 31.823 0.011 0.000 0.985 81 V HN 0.541 nan 8.190 nan 0.000 0.459 82 I N 5.564 126.145 120.570 0.019 0.000 2.336 82 I HA 0.453 4.622 4.170 -0.002 0.000 0.292 82 I C -0.826 175.310 176.117 0.031 0.000 0.991 82 I CA -0.427 60.972 61.300 0.165 0.000 1.227 82 I CB 1.063 39.296 38.000 0.389 0.000 1.366 82 I HN 0.475 nan 8.210 nan 0.000 0.466 83 Y N 4.440 124.897 120.300 0.261 0.000 2.429 83 Y HA 0.474 5.024 4.550 -0.000 0.000 0.342 83 Y C 0.292 176.276 175.900 0.140 0.000 1.004 83 Y CA -0.822 57.402 58.100 0.208 0.000 1.075 83 Y CB 1.481 40.007 38.460 0.109 0.000 1.214 83 Y HN 0.434 nan 8.280 nan 0.000 0.455 84 R N 2.898 123.510 120.500 0.187 0.000 2.316 84 R HA 0.112 4.451 4.340 -0.002 0.000 0.314 84 R C 1.048 177.273 176.300 -0.126 0.000 1.069 84 R CA -0.030 55.938 56.100 -0.219 0.000 0.959 84 R CB 0.554 30.700 30.300 -0.257 0.000 0.987 84 R HN 0.838 nan 8.270 nan 0.000 0.446 85 K N 2.462 122.732 120.400 -0.218 0.000 2.044 85 K HA -0.237 4.082 4.320 -0.002 0.000 0.210 85 K C 1.296 177.840 176.600 -0.093 0.000 1.049 85 K CA 1.788 58.003 56.287 -0.120 0.000 0.927 85 K CB 0.040 32.458 32.500 -0.137 0.000 0.713 85 K HN 0.512 nan 8.250 nan 0.000 0.443 86 N N 1.280 119.907 118.700 -0.121 0.000 2.166 86 N HA -0.108 4.631 4.740 -0.002 0.000 0.186 86 N C -0.125 175.361 175.510 -0.040 0.000 1.019 86 N CA 1.222 54.225 53.050 -0.078 0.000 0.856 86 N CB 0.032 38.466 38.487 -0.088 0.000 0.993 86 N HN 0.326 nan 8.380 nan 0.000 0.426 87 D N -0.728 119.658 120.400 -0.024 0.000 2.517 87 D HA 0.158 4.797 4.640 -0.002 0.000 0.301 87 D C 0.018 176.366 176.300 0.079 0.000 1.202 87 D CA -0.202 53.813 54.000 0.024 0.000 0.910 87 D CB 0.427 41.248 40.800 0.036 0.000 1.021 87 D HN 0.081 nan 8.370 nan 0.000 0.499 88 K N -0.011 120.425 120.400 0.059 0.000 2.361 88 K HA -0.003 4.316 4.320 -0.002 0.000 0.196 88 K C 0.078 176.726 176.600 0.080 0.000 1.039 88 K CA 0.329 56.671 56.287 0.092 0.000 1.001 88 K CB 0.384 32.842 32.500 -0.071 0.000 0.795 88 K HN 0.044 nan 8.250 nan 0.000 0.495 89 D N 1.066 121.493 120.400 0.046 0.000 2.504 89 D HA 0.032 4.671 4.640 -0.002 0.000 0.243 89 D C 0.431 176.767 176.300 0.061 0.000 1.203 89 D CA 0.577 54.601 54.000 0.040 0.000 0.847 89 D CB 0.288 41.098 40.800 0.017 0.000 0.973 89 D HN 0.090 nan 8.370 nan 0.000 0.490 90 K N -0.998 119.461 120.400 0.097 0.000 2.562 90 K HA 0.390 4.709 4.320 -0.002 0.000 0.218 90 K C 0.721 177.394 176.600 0.121 0.000 1.374 90 K CA 0.004 56.349 56.287 0.096 0.000 0.996 90 K CB 2.015 34.571 32.500 0.092 0.000 1.127 90 K HN 0.145 nan 8.250 nan 0.000 0.603 91 G N 2.177 111.090 108.800 0.188 0.000 2.434 91 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.671 91 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.671 91 G C -3.096 171.917 174.900 0.188 0.000 1.280 91 G CA -1.305 43.921 45.100 0.209 0.000 0.975 91 G HN -0.172 nan 8.290 nan 0.000 0.510 92 P HA 0.233 nan 4.420 nan 0.000 0.271 92 P C 0.252 177.511 177.300 -0.067 0.000 1.226 92 P CA -0.088 62.786 63.100 -0.376 0.000 0.765 92 P CB 0.668 32.144 31.700 -0.373 0.000 0.835 93 W N 6.116 127.325 121.300 -0.151 0.000 2.355 93 W HA -0.049 4.609 4.660 -0.004 0.000 0.309 93 W C 0.102 176.582 176.519 -0.066 0.000 1.206 93 W CA 1.506 58.837 57.345 -0.023 0.000 1.284 93 W CB 0.286 29.813 29.460 0.113 0.000 1.145 93 W HN 0.197 nan 8.180 nan 0.000 0.502 94 K N -0.261 120.100 120.400 -0.066 0.000 2.532 94 K HA 0.396 4.715 4.320 -0.002 0.000 0.265 94 K C -1.120 175.384 176.600 -0.161 0.000 0.948 94 K CA -0.899 55.225 56.287 -0.272 0.000 0.842 94 K CB 2.533 34.801 32.500 -0.387 0.000 1.392 94 K HN -0.332 nan 8.250 nan 0.000 0.436 95 R N 1.823 122.166 120.500 -0.262 0.000 2.561 95 R HA 0.360 4.699 4.340 -0.002 0.000 0.297 95 R C -1.407 174.726 176.300 -0.278 0.000 0.969 95 R CA -0.785 55.215 56.100 -0.165 0.000 0.879 95 R CB 1.378 31.592 30.300 -0.144 0.000 1.178 95 R HN 0.500 nan 8.270 nan 0.000 0.445 96 Y N 0.703 120.964 120.300 -0.065 0.000 2.352 96 Y HA 0.124 4.673 4.550 -0.002 0.000 0.339 96 Y C 0.412 176.270 175.900 -0.069 0.000 0.992 96 Y CA -0.606 57.453 58.100 -0.068 0.000 1.100 96 Y CB 1.466 39.874 38.460 -0.085 0.000 1.192 96 Y HN 0.451 nan 8.280 nan 0.000 0.458 97 D N 3.596 124.046 120.400 0.084 0.000 2.390 97 D HA 0.111 4.750 4.640 -0.002 0.000 0.249 97 D C -0.099 176.224 176.300 0.038 0.000 1.144 97 D CA 0.357 54.398 54.000 0.068 0.000 0.880 97 D CB 1.036 41.878 40.800 0.071 0.000 1.182 97 D HN 0.687 nan 8.370 nan 0.000 0.451 98 L N 3.780 125.036 121.223 0.056 0.000 3.066 98 L HA 0.195 4.535 4.340 -0.002 0.000 0.265 98 L C 1.447 178.438 176.870 0.201 0.000 1.232 98 L CA -0.306 54.548 54.840 0.024 0.000 1.031 98 L CB 0.060 42.226 42.059 0.178 0.000 1.379 98 L HN 0.310 nan 8.230 nan 0.000 0.563 99 N N 0.440 119.239 118.700 0.166 0.000 2.432 99 N HA 0.013 4.752 4.740 -0.002 0.000 0.174 99 N C 1.838 177.391 175.510 0.072 0.000 1.037 99 N CA 0.982 54.075 53.050 0.071 0.000 0.892 99 N CB 0.503 39.040 38.487 0.084 0.000 1.049 99 N HN 0.323 nan 8.380 nan 0.000 0.442 100 G N 0.894 109.790 108.800 0.160 0.000 2.511 100 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.217 100 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.217 100 G C 0.768 175.707 174.900 0.065 0.000 1.133 100 G CA 0.271 45.436 45.100 0.109 0.000 0.792 100 G HN 0.157 nan 8.290 nan 0.000 0.539 101 R N -0.732 119.818 120.500 0.083 0.000 2.854 101 R HA 0.387 4.726 4.340 -0.002 0.000 0.271 101 R C 0.935 177.210 176.300 -0.041 0.000 0.994 101 R CA 0.034 56.063 56.100 -0.118 0.000 0.945 101 R CB 1.628 31.626 30.300 -0.504 0.000 1.194 101 R HN 0.122 nan 8.270 nan 0.000 0.476 102 S N -1.095 114.586 115.700 -0.031 0.000 2.528 102 S HA 0.022 4.491 4.470 -0.002 0.000 0.219 102 S C 0.742 175.451 174.600 0.182 0.000 0.985 102 S CA -0.151 58.120 58.200 0.118 0.000 0.914 102 S CB -0.172 63.074 63.200 0.076 0.000 0.776 102 S HN 0.650 nan 8.310 nan 0.000 0.526 103 C N -0.008 119.266 119.300 -0.043 0.000 3.171 103 C HA 0.798 5.257 4.460 -0.002 0.000 0.336 103 C C -2.342 172.462 174.990 -0.310 0.000 1.198 103 C CA -1.156 57.847 59.018 -0.025 0.000 1.319 103 C CB 0.116 27.900 27.740 0.073 0.000 1.682 103 C HN 0.376 nan 8.230 nan 0.000 0.497 104 Y N 3.155 123.467 120.300 0.020 0.000 2.354 104 Y HA 0.574 5.124 4.550 -0.000 0.000 0.330 104 Y C -0.054 175.808 175.900 -0.065 0.000 1.011 104 Y CA -0.715 57.382 58.100 -0.005 0.000 1.099 104 Y CB 1.588 40.053 38.460 0.008 0.000 1.179 104 Y HN 0.852 nan 8.280 nan 0.000 0.442 105 L N 4.696 125.954 121.223 0.058 0.000 2.319 105 L HA 0.500 4.839 4.340 -0.002 0.000 0.280 105 L C -0.830 176.043 176.870 0.004 0.000 1.099 105 L CA -0.648 54.195 54.840 0.004 0.000 0.828 105 L CB 0.641 42.701 42.059 0.000 0.000 1.150 105 L HN 0.436 nan 8.230 nan 0.000 0.442 106 V N 4.283 124.192 119.914 -0.009 0.000 2.427 106 V HA 0.842 4.961 4.120 -0.002 0.000 0.286 106 V C 0.490 176.592 176.094 0.012 0.000 1.034 106 V CA -0.240 62.044 62.300 -0.027 0.000 0.893 106 V CB 1.345 33.145 31.823 -0.039 0.000 0.982 106 V HN 0.963 nan 8.190 nan 0.000 0.452 107 G N 3.439 112.236 108.800 -0.005 0.000 2.559 107 G HA2 0.445 4.404 3.960 -0.002 0.000 0.291 107 G HA3 0.445 4.404 3.960 -0.002 0.000 0.291 107 G C -1.253 173.644 174.900 -0.005 0.000 1.424 107 G CA -1.035 44.079 45.100 0.025 0.000 0.786 107 G HN 0.616 nan 8.290 nan 0.000 0.485 108 R N 0.400 120.907 120.500 0.011 0.000 2.522 108 R HA 0.201 4.540 4.340 -0.002 0.000 0.284 108 R C -0.820 175.485 176.300 0.009 0.000 1.032 108 R CA 0.655 56.755 56.100 -0.000 0.000 1.049 108 R CB 0.224 30.535 30.300 0.019 0.000 0.956 108 R HN 0.530 nan 8.270 nan 0.000 0.422 109 E N 5.299 125.504 120.200 0.007 0.000 2.621 109 E HA 0.077 4.426 4.350 -0.002 0.000 0.263 109 E C 0.353 176.974 176.600 0.034 0.000 1.033 109 E CA -0.199 56.218 56.400 0.028 0.000 0.778 109 E CB 1.143 30.873 29.700 0.051 0.000 1.426 109 E HN 0.618 nan 8.360 nan 0.000 0.394 110 L N 1.302 122.540 121.223 0.025 0.000 2.007 110 L HA 0.096 4.435 4.340 -0.002 0.000 0.205 110 L C 1.222 178.128 176.870 0.061 0.000 1.073 110 L CA 0.990 55.850 54.840 0.033 0.000 0.744 110 L CB -0.361 41.701 42.059 0.005 0.000 0.898 110 L HN 0.706 nan 8.230 nan 0.000 0.435 111 G N 0.656 109.483 108.800 0.044 0.000 2.269 111 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.237 111 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.237 111 G C 0.077 175.057 174.900 0.133 0.000 0.761 111 G CA 0.294 45.437 45.100 0.072 0.000 1.141 111 G HN 0.521 nan 8.290 nan 0.000 0.319 123 E N 1.430 121.626 120.200 -0.006 0.000 2.398 123 E HA 0.296 4.645 4.350 -0.002 0.000 0.263 123 E C -0.209 176.397 176.600 0.010 0.000 1.046 123 E CA -0.128 56.271 56.400 -0.001 0.000 0.908 123 E CB 1.318 31.015 29.700 -0.005 0.000 0.963 123 E HN 0.475 nan 8.360 nan 0.000 0.431 124 I N 2.760 123.337 120.570 0.011 0.000 2.474 124 I HA 0.004 4.173 4.170 -0.002 0.000 0.287 124 I C -0.580 175.549 176.117 0.019 0.000 1.048 124 I CA -0.470 60.840 61.300 0.015 0.000 1.383 124 I CB 0.753 38.761 38.000 0.014 0.000 1.412 124 I HN 0.143 nan 8.210 nan 0.000 0.531 125 V N 8.231 128.159 119.914 0.023 0.000 2.488 125 V HA 0.107 4.226 4.120 -0.002 0.000 0.277 125 V C 0.650 176.760 176.094 0.027 0.000 1.046 125 V CA -0.064 62.253 62.300 0.028 0.000 0.986 125 V CB 1.165 33.009 31.823 0.035 0.000 0.989 125 V HN 0.745 nan 8.190 nan 0.000 0.475 126 V N 3.268 123.199 119.914 0.027 0.000 3.251 126 V HA 0.346 4.465 4.120 -0.002 0.000 0.239 126 V C 1.000 177.111 176.094 0.027 0.000 1.332 126 V CA 0.766 63.081 62.300 0.025 0.000 1.224 126 V CB 0.693 32.529 31.823 0.022 0.000 1.004 126 V HN 0.850 nan 8.190 nan 0.000 0.464 127 A N 0.333 123.169 122.820 0.027 0.000 2.363 127 A HA 0.296 4.615 4.320 -0.002 0.000 0.270 127 A C 0.946 178.548 177.584 0.031 0.000 1.121 127 A CA -0.128 51.922 52.037 0.022 0.000 0.800 127 A CB 0.158 19.165 19.000 0.012 0.000 1.052 127 A HN 0.348 nan 8.150 nan 0.000 0.493 128 D N 1.068 121.490 120.400 0.036 0.000 2.123 128 D HA -0.084 4.555 4.640 -0.002 0.000 0.196 128 D C 0.257 176.551 176.300 -0.009 0.000 0.992 128 D CA 1.743 55.784 54.000 0.069 0.000 0.833 128 D CB 0.056 40.943 40.800 0.146 0.000 0.954 128 D HN 0.576 nan 8.370 nan 0.000 0.455 129 I N 0.672 121.164 120.570 -0.131 0.000 2.411 129 I HA 0.324 4.493 4.170 -0.002 0.000 0.284 129 I C 0.369 176.404 176.117 -0.136 0.000 1.012 129 I CA -0.673 60.407 61.300 -0.367 0.000 1.119 129 I CB 2.145 39.788 38.000 -0.594 0.000 1.261 129 I HN -0.235 nan 8.210 nan 0.000 0.448 130 G N 7.422 116.212 108.800 -0.018 0.000 2.343 130 G HA2 0.670 4.629 3.960 -0.002 0.000 0.319 130 G HA3 0.670 4.629 3.960 -0.002 0.000 0.319 130 G C -0.638 174.294 174.900 0.052 0.000 1.126 130 G CA -0.309 44.811 45.100 0.033 0.000 0.889 130 G HN 0.332 nan 8.290 nan 0.000 0.457 131 I N 3.476 124.025 120.570 -0.036 0.000 2.436 131 I HA 0.312 4.481 4.170 -0.002 0.000 0.289 131 I C -2.300 173.712 176.117 -0.175 0.000 1.010 131 I CA -3.339 57.860 61.300 -0.168 0.000 1.098 131 I CB 2.211 40.102 38.000 -0.181 0.000 1.266 131 I HN 0.227 nan 8.210 nan 0.000 0.434 132 P HA 0.256 nan 4.420 nan 0.000 0.230 132 P C -0.371 176.918 177.300 -0.018 0.000 1.791 132 P CA 0.142 63.170 63.100 -0.120 0.000 1.020 132 P CB -0.086 31.550 31.700 -0.106 0.000 1.977 133 E N 0.887 121.079 120.200 -0.014 0.000 2.279 133 E HA 0.112 4.461 4.350 -0.002 0.000 0.252 133 E C 0.467 177.079 176.600 0.020 0.000 0.894 133 E CA -0.346 56.072 56.400 0.031 0.000 0.785 133 E CB 1.007 30.719 29.700 0.021 0.000 1.237 133 E HN 0.157 nan 8.360 nan 0.000 0.418 134 E N 1.184 121.403 120.200 0.031 0.000 2.160 134 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 134 E C 1.602 178.225 176.600 0.037 0.000 0.991 134 E CA 1.620 58.037 56.400 0.029 0.000 0.810 134 E CB 0.056 29.773 29.700 0.029 0.000 0.742 134 E HN 0.475 nan 8.360 nan 0.000 0.466 135 T N -0.021 114.560 114.554 0.044 0.000 3.113 135 T HA -0.014 4.335 4.350 -0.002 0.000 0.256 135 T C 0.808 175.562 174.700 0.090 0.000 1.131 135 T CA 0.236 62.375 62.100 0.066 0.000 1.074 135 T CB -0.055 68.858 68.868 0.075 0.000 0.944 135 T HN 0.137 nan 8.240 nan 0.000 0.516 136 S N 0.745 116.479 115.700 0.056 0.000 2.610 136 S HA 0.635 5.104 4.470 -0.002 0.000 0.273 136 S C 0.066 174.778 174.600 0.186 0.000 1.274 136 S CA -0.778 57.472 58.200 0.084 0.000 1.023 136 S CB 1.497 64.605 63.200 -0.154 0.000 0.962 136 S HN 0.283 nan 8.310 nan 0.000 0.523 137 S N 1.302 117.250 115.700 0.414 0.000 2.617 137 S HA 0.220 4.689 4.470 -0.002 0.000 0.269 137 S C 1.460 176.147 174.600 0.145 0.000 1.292 137 S CA -0.841 57.477 58.200 0.197 0.000 1.010 137 S CB 0.954 64.202 63.200 0.079 0.000 0.944 137 S HN 0.873 nan 8.310 nan 0.000 0.536 138 K N 0.814 121.258 120.400 0.073 0.000 2.155 138 K HA -0.013 4.306 4.320 -0.002 0.000 0.203 138 K C 0.074 176.704 176.600 0.051 0.000 1.052 138 K CA 1.017 57.335 56.287 0.051 0.000 0.948 138 K CB -0.016 32.502 32.500 0.031 0.000 0.728 138 K HN 0.500 nan 8.250 nan 0.000 0.448 139 Q N 0.743 120.571 119.800 0.045 0.000 2.607 139 Q HA 0.145 4.484 4.340 -0.002 0.000 0.247 139 Q C -0.219 175.800 176.000 0.032 0.000 1.033 139 Q CA -0.337 55.486 55.803 0.033 0.000 0.769 139 Q CB 1.077 29.822 28.738 0.012 0.000 1.169 139 Q HN 0.301 nan 8.270 nan 0.000 0.508 140 H N 0.601 119.653 119.070 -0.029 0.000 2.300 140 H HA 0.095 4.650 4.556 -0.001 0.000 0.312 140 H C 0.634 175.934 175.328 -0.047 0.000 1.057 140 H CA 1.173 57.201 56.048 -0.033 0.000 1.380 140 H CB 0.853 30.598 29.762 -0.027 0.000 1.424 140 H HN 0.679 nan 8.280 nan 0.000 0.534 141 C N -0.290 119.077 119.300 0.112 0.000 3.241 141 C HA 0.743 5.202 4.460 -0.002 0.000 0.312 141 C C -0.744 174.227 174.990 -0.032 0.000 1.350 141 C CA -0.915 58.117 59.018 0.024 0.000 1.415 141 C CB 1.725 29.510 27.740 0.074 0.000 1.770 141 C HN 0.067 nan 8.230 nan 0.000 0.466 142 V N 1.713 121.575 119.914 -0.085 0.000 2.604 142 V HA 0.522 4.641 4.120 -0.002 0.000 0.305 142 V C -0.464 175.592 176.094 -0.063 0.000 1.043 142 V CA -0.277 61.943 62.300 -0.133 0.000 0.888 142 V CB 1.714 33.295 31.823 -0.403 0.000 0.995 142 V HN 0.808 nan 8.190 nan 0.000 0.429 143 I N 3.964 124.514 120.570 -0.034 0.000 2.315 143 I HA 0.458 4.627 4.170 -0.002 0.000 0.291 143 I C -0.126 175.957 176.117 -0.056 0.000 1.006 143 I CA 0.064 61.318 61.300 -0.077 0.000 1.265 143 I CB 1.427 39.380 38.000 -0.078 0.000 1.387 143 I HN 0.623 nan 8.210 nan 0.000 0.475 144 Q N 6.604 126.320 119.800 -0.141 0.000 2.310 144 Q HA 0.511 4.850 4.340 -0.002 0.000 0.270 144 Q C -1.693 174.165 176.000 -0.237 0.000 1.025 144 Q CA -0.337 55.418 55.803 -0.080 0.000 0.772 144 Q CB 1.068 29.803 28.738 -0.004 0.000 1.253 144 Q HN 0.404 nan 8.270 nan 0.000 0.450 145 F N 2.745 122.680 119.950 -0.025 0.000 2.394 145 F HA 0.611 5.137 4.527 -0.002 0.000 0.340 145 F C 0.402 176.166 175.800 -0.061 0.000 1.105 145 F CA -0.335 57.617 58.000 -0.079 0.000 1.124 145 F CB 1.348 40.280 39.000 -0.114 0.000 1.145 145 F HN 0.369 nan 8.300 nan 0.000 0.505 146 R N 1.140 121.717 120.500 0.128 0.000 2.725 146 R HA 0.275 4.614 4.340 -0.002 0.000 0.277 146 R C -1.168 175.168 176.300 0.061 0.000 0.987 146 R CA -1.204 54.935 56.100 0.065 0.000 0.901 146 R CB 1.530 31.828 30.300 -0.003 0.000 1.207 146 R HN 0.393 nan 8.270 nan 0.000 0.463 147 N N 2.013 120.761 118.700 0.080 0.000 2.482 147 N HA 0.086 4.825 4.740 -0.002 0.000 0.242 147 N C -1.051 174.518 175.510 0.098 0.000 1.100 147 N CA -0.153 52.973 53.050 0.127 0.000 0.946 147 N CB 0.895 39.519 38.487 0.229 0.000 1.227 147 N HN 0.325 nan 8.380 nan 0.000 0.508 148 V N 5.804 125.771 119.914 0.088 0.000 2.322 148 V HA 0.237 4.356 4.120 -0.002 0.000 0.258 148 V C 0.816 176.959 176.094 0.081 0.000 1.074 148 V CA -0.559 61.788 62.300 0.077 0.000 0.909 148 V CB -0.495 31.389 31.823 0.101 0.000 1.090 148 V HN 0.741 nan 8.190 nan 0.000 0.486 149 R N 3.489 124.032 120.500 0.072 0.000 3.405 149 R HA -0.242 4.097 4.340 -0.002 0.000 0.258 149 R C 1.217 177.569 176.300 0.087 0.000 1.030 149 R CA 0.621 56.762 56.100 0.067 0.000 0.691 149 R CB -1.731 28.600 30.300 0.051 0.000 1.093 149 R HN 1.311 nan 8.270 nan 0.000 0.448 150 G N -0.432 108.444 108.800 0.127 0.000 2.179 150 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.220 150 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.220 150 G C 0.041 175.083 174.900 0.237 0.000 0.990 150 G CA -0.009 45.188 45.100 0.161 0.000 0.646 150 G HN 0.568 nan 8.290 nan 0.000 0.517 151 I N 0.032 120.714 120.570 0.186 0.000 2.465 151 I HA 0.747 4.916 4.170 -0.002 0.000 0.291 151 I C -0.030 176.086 176.117 -0.002 0.000 1.014 151 I CA -1.435 59.952 61.300 0.145 0.000 1.093 151 I CB 1.613 39.671 38.000 0.097 0.000 1.267 151 I HN 0.057 nan 8.210 nan 0.000 0.431 152 L N 7.233 128.299 121.223 -0.262 0.000 2.418 152 L HA 0.382 4.721 4.340 -0.002 0.000 0.274 152 L C -0.523 176.267 176.870 -0.133 0.000 1.135 152 L CA 0.071 54.646 54.840 -0.443 0.000 0.870 152 L CB 0.126 41.681 42.059 -0.840 0.000 1.154 152 L HN 0.783 nan 8.230 nan 0.000 0.462 153 K N 3.771 124.122 120.400 -0.082 0.000 2.426 153 K HA 0.421 4.740 4.320 -0.002 0.000 0.251 153 K C -1.580 174.845 176.600 -0.292 0.000 0.941 153 K CA -0.641 55.545 56.287 -0.167 0.000 0.808 153 K CB 2.500 34.902 32.500 -0.164 0.000 1.265 153 K HN 0.507 nan 8.250 nan 0.000 0.432 154 C N 2.627 121.560 119.300 -0.612 0.000 2.417 154 C HA 0.679 5.138 4.460 -0.002 0.000 0.324 154 C C -1.396 173.009 174.990 -0.974 0.000 1.240 154 C CA -0.490 57.996 59.018 -0.887 0.000 1.632 154 C CB -0.241 26.790 27.740 -1.183 0.000 2.241 154 C HN 0.757 nan 8.230 nan 0.000 0.499 155 Y N 3.369 123.362 120.300 -0.512 0.000 2.545 155 Y HA 0.602 5.152 4.550 -0.001 0.000 0.348 155 Y C 0.153 175.937 175.900 -0.194 0.000 1.002 155 Y CA -0.843 57.089 58.100 -0.280 0.000 1.039 155 Y CB 1.604 39.962 38.460 -0.170 0.000 1.271 155 Y HN 0.584 nan 8.280 nan 0.000 0.467 156 V N 1.195 121.143 119.914 0.056 0.000 2.532 156 V HA 0.604 4.723 4.120 -0.002 0.000 0.295 156 V C -0.349 175.817 176.094 0.120 0.000 1.041 156 V CA -0.951 61.377 62.300 0.047 0.000 0.926 156 V CB 1.612 33.421 31.823 -0.023 0.000 0.992 156 V HN 0.860 nan 8.190 nan 0.000 0.457 157 M N 3.002 122.619 119.600 0.028 0.000 2.259 157 M HA 0.507 4.986 4.480 -0.002 0.000 0.304 157 M C -0.987 175.252 176.300 -0.101 0.000 1.019 157 M CA -0.458 54.771 55.300 -0.119 0.000 0.922 157 M CB 1.604 33.981 32.600 -0.371 0.000 1.600 157 M HN 0.939 nan 8.290 nan 0.000 0.433 158 D N 3.989 124.331 120.400 -0.096 0.000 2.383 158 D HA 0.191 4.830 4.640 -0.002 0.000 0.252 158 D C -0.257 175.965 176.300 -0.130 0.000 1.166 158 D CA -0.011 53.928 54.000 -0.101 0.000 0.879 158 D CB 0.739 41.481 40.800 -0.097 0.000 1.164 158 D HN 0.698 nan 8.370 nan 0.000 0.462 159 L N 3.605 124.747 121.223 -0.135 0.000 2.998 159 L HA 0.178 4.517 4.340 -0.002 0.000 0.234 159 L C -0.083 176.713 176.870 -0.123 0.000 1.350 159 L CA -0.340 54.432 54.840 -0.113 0.000 1.202 159 L CB -0.510 41.500 42.059 -0.083 0.000 1.583 159 L HN 0.513 nan 8.230 nan 0.000 0.456 160 D N 0.706 121.027 120.400 -0.131 0.000 2.735 160 D HA -0.154 4.485 4.640 -0.002 0.000 0.235 160 D C 0.649 176.860 176.300 -0.148 0.000 1.175 160 D CA 1.055 54.982 54.000 -0.121 0.000 0.683 160 D CB -0.576 40.172 40.800 -0.085 0.000 1.008 160 D HN 0.592 nan 8.370 nan 0.000 0.416 161 S N -2.048 113.507 115.700 -0.242 0.000 2.603 161 S HA 0.427 4.896 4.470 -0.002 0.000 0.268 161 S C 1.645 176.131 174.600 -0.189 0.000 1.317 161 S CA -0.219 57.788 58.200 -0.322 0.000 1.012 161 S CB 2.005 64.691 63.200 -0.857 0.000 0.926 161 S HN 0.077 nan 8.310 nan 0.000 0.539 162 S N 1.705 117.339 115.700 -0.110 0.000 2.348 162 S HA -0.101 4.368 4.470 -0.002 0.000 0.221 162 S C 1.623 176.221 174.600 -0.003 0.000 1.033 162 S CA 1.299 59.481 58.200 -0.030 0.000 1.010 162 S CB -0.602 62.604 63.200 0.011 0.000 0.891 162 S HN 0.788 nan 8.310 nan 0.000 0.442 163 N N 0.530 119.249 118.700 0.032 0.000 2.392 163 N HA 0.228 4.967 4.740 -0.002 0.000 0.177 163 N C 0.870 176.376 175.510 -0.007 0.000 1.066 163 N CA 0.806 53.900 53.050 0.073 0.000 0.895 163 N CB 0.461 39.038 38.487 0.151 0.000 0.988 163 N HN 0.474 nan 8.380 nan 0.000 0.457 164 G N -0.306 108.473 108.800 -0.034 0.000 2.661 164 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.685 164 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.685 164 G C -1.049 173.900 174.900 0.082 0.000 1.298 164 G CA -0.642 44.422 45.100 -0.059 0.000 0.855 164 G HN 0.108 nan 8.290 nan 0.000 0.560 165 T N -0.504 114.072 114.554 0.035 0.000 2.876 165 T HA 0.629 4.978 4.350 -0.002 0.000 0.289 165 T C -0.355 174.342 174.700 -0.004 0.000 1.014 165 T CA -0.274 61.874 62.100 0.079 0.000 0.986 165 T CB 1.862 70.791 68.868 0.102 0.000 1.021 165 T HN 0.979 nan 8.240 nan 0.000 0.458 166 C N 2.689 121.985 119.300 -0.008 0.000 2.456 166 C HA 0.770 5.229 4.460 -0.002 0.000 0.325 166 C C -0.479 174.508 174.990 -0.006 0.000 1.217 166 C CA -0.782 58.222 59.018 -0.022 0.000 1.687 166 C CB 0.813 28.533 27.740 -0.032 0.000 2.270 166 C HN 0.807 nan 8.230 nan 0.000 0.499 167 L N 4.560 125.779 121.223 -0.007 0.000 2.319 167 L HA 0.494 4.833 4.340 -0.002 0.000 0.281 167 L C 0.146 177.018 176.870 0.004 0.000 1.005 167 L CA 0.331 55.172 54.840 0.002 0.000 0.828 167 L CB 0.293 42.349 42.059 -0.004 0.000 1.227 167 L HN 0.752 nan 8.230 nan 0.000 0.415 168 N N 4.538 123.246 118.700 0.013 0.000 2.716 168 N HA -0.263 4.476 4.740 -0.002 0.000 0.250 168 N C 0.100 175.612 175.510 0.003 0.000 1.033 168 N CA 1.083 54.140 53.050 0.011 0.000 0.727 168 N CB -1.061 37.434 38.487 0.013 0.000 0.950 168 N HN 0.796 nan 8.380 nan 0.000 0.541 169 N N -3.029 115.670 118.700 -0.001 0.000 2.828 169 N HA -0.176 4.563 4.740 -0.002 0.000 0.248 169 N C -0.852 174.648 175.510 -0.016 0.000 1.044 169 N CA 1.199 54.245 53.050 -0.007 0.000 0.851 169 N CB -1.035 37.452 38.487 -0.001 0.000 1.136 169 N HN 0.310 nan 8.380 nan 0.000 0.572 170 V N 1.005 120.909 119.914 -0.017 0.000 2.448 170 V HA 0.398 4.517 4.120 -0.002 0.000 0.295 170 V C 0.791 176.864 176.094 -0.036 0.000 1.025 170 V CA -0.965 61.321 62.300 -0.024 0.000 0.859 170 V CB 2.120 33.935 31.823 -0.013 0.000 0.988 170 V HN -0.019 nan 8.190 nan 0.000 0.431 171 V N 6.149 126.029 119.914 -0.056 0.000 2.540 171 V HA 0.134 4.253 4.120 -0.002 0.000 0.297 171 V C 0.357 176.421 176.094 -0.050 0.000 1.024 171 V CA 0.085 62.341 62.300 -0.073 0.000 1.105 171 V CB 0.207 31.966 31.823 -0.107 0.000 0.938 171 V HN 0.806 nan 8.190 nan 0.000 0.482 172 I N 4.472 125.016 120.570 -0.044 0.000 2.532 172 I HA 0.612 4.781 4.170 -0.002 0.000 0.292 172 I C -1.899 174.190 176.117 -0.045 0.000 1.014 172 I CA -2.132 59.147 61.300 -0.035 0.000 1.340 172 I CB 1.130 39.116 38.000 -0.024 0.000 1.422 172 I HN 0.414 nan 8.210 nan 0.000 0.528 173 P HA 0.215 nan 4.420 nan 0.000 0.272 173 P C -0.005 177.257 177.300 -0.063 0.000 1.223 173 P CA -0.053 63.018 63.100 -0.048 0.000 0.784 173 P CB 0.666 32.343 31.700 -0.038 0.000 0.923 174 G N 0.016 108.772 108.800 -0.072 0.000 2.537 174 G HA2 0.407 4.366 3.960 -0.002 0.000 0.273 174 G HA3 0.407 4.366 3.960 -0.002 0.000 0.273 174 G C 0.422 175.261 174.900 -0.102 0.000 1.189 174 G CA -0.113 44.932 45.100 -0.091 0.000 0.881 174 G HN 0.726 nan 8.290 nan 0.000 0.535 175 A N -0.710 122.032 122.820 -0.130 0.000 2.861 175 A HA -0.187 4.132 4.320 -0.002 0.000 0.261 175 A C 0.789 178.259 177.584 -0.191 0.000 1.351 175 A CA 2.025 53.971 52.037 -0.151 0.000 0.904 175 A CB -1.723 17.213 19.000 -0.106 0.000 1.076 175 A HN 1.118 nan 8.150 nan 0.000 0.729 176 R N -1.503 118.874 120.500 -0.205 0.000 2.651 176 R HA 0.590 4.929 4.340 -0.002 0.000 0.278 176 R C -0.979 175.199 176.300 -0.204 0.000 1.010 176 R CA -0.718 55.268 56.100 -0.190 0.000 0.896 176 R CB 0.952 31.202 30.300 -0.084 0.000 1.211 176 R HN 0.326 nan 8.270 nan 0.000 0.456 177 Y N 4.237 124.496 120.300 -0.068 0.000 2.402 177 Y HA 0.213 4.762 4.550 -0.002 0.000 0.333 177 Y C 0.363 176.304 175.900 0.069 0.000 1.076 177 Y CA -0.392 57.674 58.100 -0.057 0.000 1.299 177 Y CB 0.812 39.079 38.460 -0.322 0.000 1.197 177 Y HN 0.234 nan 8.280 nan 0.000 0.517 178 I N 3.772 124.523 120.570 0.301 0.000 2.362 178 I HA 0.147 4.316 4.170 -0.002 0.000 0.289 178 I C 0.116 176.348 176.117 0.192 0.000 0.994 178 I CA -1.087 60.337 61.300 0.206 0.000 1.158 178 I CB 1.293 39.337 38.000 0.073 0.000 1.315 178 I HN 0.662 nan 8.210 nan 0.000 0.451 179 E N 5.959 126.223 120.200 0.106 0.000 2.415 179 E HA 0.225 4.574 4.350 -0.002 0.000 0.263 179 E C -1.063 175.372 176.600 -0.275 0.000 0.995 179 E CA -0.216 56.001 56.400 -0.305 0.000 0.915 179 E CB 0.835 30.385 29.700 -0.249 0.000 0.951 179 E HN 0.446 nan 8.360 nan 0.000 0.449 180 L N 4.472 125.425 121.223 -0.451 0.000 2.343 180 L HA 0.505 4.844 4.340 -0.002 0.000 0.275 180 L C 0.500 177.262 176.870 -0.179 0.000 1.056 180 L CA -0.576 54.033 54.840 -0.386 0.000 0.804 180 L CB 1.437 42.990 42.059 -0.843 0.000 1.203 180 L HN 0.500 nan 8.230 nan 0.000 0.440 181 R N 0.716 121.253 120.500 0.061 0.000 2.807 181 R HA 0.335 4.674 4.340 -0.002 0.000 0.276 181 R C -0.709 175.814 176.300 0.373 0.000 0.979 181 R CA -0.586 55.634 56.100 0.200 0.000 0.928 181 R CB 2.282 32.637 30.300 0.092 0.000 1.191 181 R HN 0.622 nan 8.270 nan 0.000 0.471 182 S N 0.396 116.260 115.700 0.274 0.000 2.546 182 S HA 0.248 4.717 4.470 -0.002 0.000 0.290 182 S C 1.054 175.707 174.600 0.088 0.000 1.290 182 S CA 1.665 59.920 58.200 0.091 0.000 1.069 182 S CB 0.319 63.497 63.200 -0.037 0.000 0.846 182 S HN 0.846 nan 8.310 nan 0.000 0.495 183 G N 4.150 112.996 108.800 0.077 0.000 2.232 183 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.226 183 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.226 183 G C -0.277 174.686 174.900 0.104 0.000 0.996 183 G CA 0.009 45.153 45.100 0.073 0.000 0.626 183 G HN 0.704 nan 8.290 nan 0.000 0.509 184 D N 0.954 121.450 120.400 0.158 0.000 2.450 184 D HA 0.402 5.041 4.640 -0.002 0.000 0.247 184 D C 0.521 176.897 176.300 0.128 0.000 1.162 184 D CA 0.345 54.422 54.000 0.129 0.000 0.879 184 D CB 1.549 42.422 40.800 0.122 0.000 1.163 184 D HN 0.200 nan 8.370 nan 0.000 0.472 185 V N 4.398 124.362 119.914 0.083 0.000 2.333 185 V HA 0.175 4.294 4.120 -0.002 0.000 0.274 185 V C 0.184 176.314 176.094 0.061 0.000 1.028 185 V CA -0.804 61.544 62.300 0.081 0.000 0.851 185 V CB 1.226 33.083 31.823 0.056 0.000 1.000 185 V HN 0.311 nan 8.190 nan 0.000 0.456 186 L N 6.425 127.689 121.223 0.069 0.000 2.289 186 L HA 0.757 5.096 4.340 -0.002 0.000 0.285 186 L C 0.423 177.315 176.870 0.037 0.000 1.049 186 L CA 0.632 55.497 54.840 0.042 0.000 0.804 186 L CB 1.738 43.818 42.059 0.035 0.000 1.195 186 L HN 0.875 nan 8.230 nan 0.000 0.428 187 T N 1.930 116.494 114.554 0.017 0.000 2.900 187 T HA 0.462 4.811 4.350 -0.002 0.000 0.295 187 T C -0.003 174.683 174.700 -0.023 0.000 1.044 187 T CA -0.711 61.392 62.100 0.004 0.000 0.995 187 T CB 1.364 70.237 68.868 0.009 0.000 1.072 187 T HN 0.303 nan 8.240 nan 0.000 0.473 188 L N 1.905 123.083 121.223 -0.075 0.000 2.783 188 L HA 0.530 4.869 4.340 -0.002 0.000 0.236 188 L C 0.652 177.487 176.870 -0.058 0.000 1.225 188 L CA 0.336 55.049 54.840 -0.211 0.000 1.026 188 L CB -0.734 41.034 42.059 -0.485 0.000 1.314 188 L HN 0.935 nan 8.230 nan 0.000 0.489 189 S N -1.871 113.835 115.700 0.011 0.000 2.537 189 S HA 0.269 4.738 4.470 -0.002 0.000 0.271 189 S C 0.884 175.420 174.600 -0.106 0.000 1.148 189 S CA -0.580 57.629 58.200 0.015 0.000 0.868 189 S CB 1.024 64.261 63.200 0.062 0.000 1.115 189 S HN 0.292 nan 8.310 nan 0.000 0.461 190 E N 1.334 121.355 120.200 -0.300 0.000 2.147 190 E HA -0.126 4.223 4.350 -0.002 0.000 0.199 190 E C -0.502 175.744 176.600 -0.590 0.000 1.005 190 E CA 1.516 57.549 56.400 -0.612 0.000 0.810 190 E CB -0.041 28.923 29.700 -1.227 0.000 0.736 190 E HN 0.568 nan 8.360 nan 0.000 0.460 191 F N 0.190 120.150 119.950 0.017 0.000 2.411 191 F HA 0.190 4.715 4.527 -0.002 0.000 0.352 191 F C 1.307 177.110 175.800 0.004 0.000 1.123 191 F CA -0.641 57.364 58.000 0.009 0.000 1.044 191 F CB 1.222 40.226 39.000 0.007 0.000 1.135 191 F HN -0.188 nan 8.300 nan 0.000 0.461 192 E N 2.552 122.843 120.200 0.150 0.000 2.118 192 E HA -0.260 4.089 4.350 -0.002 0.000 0.195 192 E C 1.842 178.481 176.600 0.065 0.000 0.992 192 E CA 1.932 58.377 56.400 0.075 0.000 0.804 192 E CB 0.134 29.864 29.700 0.051 0.000 0.741 192 E HN 0.883 nan 8.360 nan 0.000 0.458 193 E N 0.085 120.335 120.200 0.083 0.000 2.204 193 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 193 E C 1.208 177.833 176.600 0.041 0.000 0.990 193 E CA 1.395 57.821 56.400 0.044 0.000 0.821 193 E CB -0.100 29.618 29.700 0.029 0.000 0.750 193 E HN 0.217 nan 8.360 nan 0.000 0.477 194 D N 0.895 121.343 120.400 0.080 0.000 2.317 194 D HA -0.011 4.628 4.640 -0.002 0.000 0.211 194 D C -0.176 176.147 176.300 0.037 0.000 0.966 194 D CA 0.499 54.541 54.000 0.070 0.000 0.876 194 D CB -0.249 40.627 40.800 0.126 0.000 0.927 194 D HN 0.268 nan 8.370 nan 0.000 0.519 195 N N 0.881 119.595 118.700 0.024 0.000 2.434 195 N HA 0.091 4.830 4.740 -0.002 0.000 0.272 195 N C 0.172 175.647 175.510 -0.059 0.000 1.040 195 N CA -0.201 52.848 53.050 -0.001 0.000 0.956 195 N CB 1.415 39.905 38.487 0.005 0.000 1.108 195 N HN -0.165 nan 8.380 nan 0.000 0.481 196 D N 0.789 121.129 120.400 -0.100 0.000 2.423 196 D HA 0.064 4.703 4.640 -0.002 0.000 0.208 196 D C -0.627 175.294 176.300 -0.631 0.000 1.068 196 D CA 0.750 54.542 54.000 -0.346 0.000 0.860 196 D CB 0.517 41.075 40.800 -0.404 0.000 0.992 196 D HN 0.451 nan 8.370 nan 0.000 0.504 197 Y N 0.578 120.811 120.300 -0.113 0.000 2.536 197 Y HA 0.429 4.978 4.550 -0.001 0.000 0.347 197 Y C 0.004 175.891 175.900 -0.023 0.000 1.000 197 Y CA -0.932 57.107 58.100 -0.102 0.000 1.051 197 Y CB 1.865 40.212 38.460 -0.188 0.000 1.259 197 Y HN -0.379 nan 8.280 nan 0.000 0.468 198 E N 3.121 123.440 120.200 0.198 0.000 2.224 198 E HA 0.485 4.834 4.350 -0.002 0.000 0.265 198 E C -1.549 175.185 176.600 0.223 0.000 0.878 198 E CA -0.671 55.831 56.400 0.170 0.000 0.759 198 E CB 1.823 31.611 29.700 0.146 0.000 1.164 198 E HN 0.460 nan 8.360 nan 0.000 0.414 199 L N 4.778 126.098 121.223 0.162 0.000 2.277 199 L HA 0.546 4.885 4.340 -0.002 0.000 0.284 199 L C -0.105 176.866 176.870 0.170 0.000 1.028 199 L CA -0.704 54.232 54.840 0.161 0.000 0.835 199 L CB 0.294 42.412 42.059 0.097 0.000 1.215 199 L HN 0.499 nan 8.230 nan 0.000 0.425 200 I N 2.483 123.182 120.570 0.214 0.000 2.339 200 I HA 0.403 4.572 4.170 -0.002 0.000 0.290 200 I C -0.679 175.568 176.117 0.216 0.000 0.994 200 I CA -0.476 60.950 61.300 0.210 0.000 1.191 200 I CB 1.398 39.526 38.000 0.213 0.000 1.343 200 I HN 0.477 nan 8.210 nan 0.000 0.458 201 F N 8.984 128.975 119.950 0.068 0.000 2.467 201 F HA 0.494 5.020 4.527 -0.001 0.000 0.362 201 F C -0.755 175.095 175.800 0.084 0.000 1.090 201 F CA -0.222 57.817 58.000 0.065 0.000 1.202 201 F CB 0.717 39.733 39.000 0.027 0.000 1.113 201 F HN 0.404 nan 8.300 nan 0.000 0.541 202 M N 5.998 125.261 119.600 -0.561 0.000 2.395 202 M HA 0.258 4.737 4.480 -0.002 0.000 0.307 202 M C -0.856 175.072 176.300 -0.619 0.000 1.091 202 M CA -0.613 54.411 55.300 -0.459 0.000 0.919 202 M CB 2.000 34.493 32.600 -0.179 0.000 1.662 202 M HN 0.555 nan 8.290 nan 0.000 0.440 203 N N 1.368 119.793 118.700 -0.457 0.000 2.472 203 N HA 0.486 5.225 4.740 -0.002 0.000 0.277 203 N C 0.141 175.475 175.510 -0.294 0.000 1.081 203 N CA -0.203 52.601 53.050 -0.411 0.000 0.973 203 N CB 1.494 39.814 38.487 -0.277 0.000 1.105 203 N HN 0.633 nan 8.380 nan 0.000 0.470 204 V N 0.000 119.724 119.914 -0.317 0.000 2.409 204 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 204 V CA 0.000 62.181 62.300 -0.198 0.000 1.235 204 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556