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 1veq_1_L DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.568 174.600 -0.054 0.000 1.055 3 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 3 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 4 F N 0.005 119.955 119.950 0.001 0.000 2.362 4 F HA 0.979 5.506 4.527 -0.000 0.000 0.340 4 F C 0.268 176.069 175.800 0.001 0.000 1.088 4 F CA -0.557 57.443 58.000 0.001 0.000 1.096 4 F CB 0.581 39.582 39.000 0.002 0.000 1.486 4 F HN 0.180 nan 8.300 nan 0.000 0.500 5 T N -0.145 114.658 114.554 0.415 0.000 2.886 5 T HA 0.364 4.714 4.350 -0.000 0.000 0.341 5 T C -1.470 173.353 174.700 0.206 0.000 1.839 5 T CA -0.810 61.436 62.100 0.244 0.000 1.052 5 T CB 0.512 69.422 68.868 0.071 0.000 1.715 5 T HN 0.649 nan 8.240 nan 0.000 0.504 6 I N 3.936 124.594 120.570 0.147 0.000 2.821 6 I HA 0.180 4.350 4.170 -0.000 0.000 0.294 6 I C -1.922 174.232 176.117 0.061 0.000 1.210 6 I CA -1.085 60.269 61.300 0.090 0.000 1.430 6 I CB 0.223 38.262 38.000 0.065 0.000 1.356 6 I HN 0.395 nan 8.210 nan 0.000 0.563 7 P HA 0.195 nan 4.420 nan 0.000 0.263 7 P C 0.679 177.994 177.300 0.024 0.000 1.345 7 P CA 0.479 63.598 63.100 0.032 0.000 1.119 7 P CB 0.188 31.901 31.700 0.021 0.000 1.363 8 G N 1.983 110.797 108.800 0.023 0.000 2.870 8 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 8 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 8 G C -0.436 174.473 174.900 0.015 0.000 0.973 8 G CA -0.519 44.591 45.100 0.016 0.000 0.807 8 G HN 0.389 nan 8.290 nan 0.000 0.573 9 L N 2.660 123.895 121.223 0.019 0.000 2.362 9 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 9 L C 0.713 177.590 176.870 0.012 0.000 0.998 9 L CA -0.894 53.955 54.840 0.014 0.000 0.820 9 L CB 2.088 44.158 42.059 0.017 0.000 1.270 9 L HN 0.310 nan 8.230 nan 0.000 0.415 10 S N -0.220 115.483 115.700 0.005 0.000 2.533 10 S HA 0.033 4.503 4.470 -0.000 0.000 0.282 10 S C 0.473 175.071 174.600 -0.003 0.000 1.304 10 S CA -0.679 57.522 58.200 0.001 0.000 1.063 10 S CB 0.938 64.137 63.200 -0.002 0.000 0.881 10 S HN 0.608 nan 8.310 nan 0.000 0.493 11 D N 1.175 121.572 120.400 -0.005 0.000 2.362 11 D HA -0.125 4.515 4.640 -0.000 0.000 0.215 11 D C 1.673 177.961 176.300 -0.020 0.000 0.978 11 D CA 1.104 55.095 54.000 -0.014 0.000 0.921 11 D CB 0.116 40.906 40.800 -0.017 0.000 0.895 11 D HN 0.535 nan 8.370 nan 0.000 0.494 12 K N 0.958 121.349 120.400 -0.015 0.000 2.121 12 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 12 K C 1.662 178.252 176.600 -0.017 0.000 1.041 12 K CA 0.686 56.963 56.287 -0.017 0.000 0.969 12 K CB 0.088 32.579 32.500 -0.014 0.000 0.799 12 K HN -0.026 nan 8.250 nan 0.000 0.456 13 K N 0.734 121.126 120.400 -0.012 0.000 2.063 13 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 13 K C 2.216 178.808 176.600 -0.013 0.000 1.048 13 K CA 1.456 57.736 56.287 -0.012 0.000 0.928 13 K CB -0.209 32.286 32.500 -0.007 0.000 0.713 13 K HN 0.211 nan 8.250 nan 0.000 0.442 14 A N 0.914 123.727 122.820 -0.011 0.000 1.873 14 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 14 A C 2.240 179.811 177.584 -0.021 0.000 1.193 14 A CA 2.305 54.335 52.037 -0.011 0.000 0.629 14 A CB -0.943 18.052 19.000 -0.009 0.000 0.826 14 A HN 0.298 nan 8.150 nan 0.000 0.447 15 S N -0.795 114.888 115.700 -0.029 0.000 2.399 15 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 15 S C 1.612 176.193 174.600 -0.031 0.000 1.022 15 S CA 1.612 59.791 58.200 -0.035 0.000 0.983 15 S CB -0.523 62.654 63.200 -0.038 0.000 0.803 15 S HN 0.545 nan 8.310 nan 0.000 0.480 16 D N 0.355 120.739 120.400 -0.027 0.000 2.183 16 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 16 D C 1.935 178.218 176.300 -0.028 0.000 0.969 16 D CA 0.657 54.641 54.000 -0.027 0.000 0.842 16 D CB -0.180 40.605 40.800 -0.024 0.000 0.957 16 D HN 0.273 nan 8.370 nan 0.000 0.484 17 V N 1.020 120.919 119.914 -0.025 0.000 2.323 17 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 17 V C 2.481 178.559 176.094 -0.028 0.000 1.041 17 V CA 1.555 63.840 62.300 -0.025 0.000 1.025 17 V CB -0.772 31.041 31.823 -0.017 0.000 0.656 17 V HN 0.161 nan 8.190 nan 0.000 0.451 18 A N 0.046 122.851 122.820 -0.025 0.000 1.859 18 A HA -0.350 3.970 4.320 -0.000 0.000 0.218 18 A C 2.076 179.640 177.584 -0.034 0.000 1.209 18 A CA 2.342 54.363 52.037 -0.026 0.000 0.639 18 A CB -0.989 17.993 19.000 -0.030 0.000 0.835 18 A HN 0.533 nan 8.150 nan 0.000 0.450 19 D N -0.462 119.915 120.400 -0.037 0.000 2.172 19 D HA -0.171 4.468 4.640 -0.000 0.000 0.196 19 D C 1.914 178.183 176.300 -0.051 0.000 0.999 19 D CA 1.350 55.324 54.000 -0.043 0.000 0.856 19 D CB -0.201 40.574 40.800 -0.042 0.000 0.934 19 D HN 0.467 nan 8.370 nan 0.000 0.453 20 L N 0.215 121.409 121.223 -0.049 0.000 2.027 20 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 20 L C 2.607 179.434 176.870 -0.071 0.000 1.074 20 L CA 0.616 55.421 54.840 -0.058 0.000 0.745 20 L CB -0.187 41.842 42.059 -0.051 0.000 0.898 20 L HN 0.048 nan 8.230 nan 0.000 0.433 21 L N -1.055 120.132 121.223 -0.060 0.000 2.027 21 L HA -0.224 4.116 4.340 -0.000 0.000 0.206 21 L C 2.580 179.408 176.870 -0.070 0.000 1.074 21 L CA 0.897 55.699 54.840 -0.065 0.000 0.745 21 L CB -0.678 41.364 42.059 -0.029 0.000 0.898 21 L HN 0.283 nan 8.230 nan 0.000 0.433 22 Q N 1.092 120.861 119.800 -0.051 0.000 2.217 22 Q HA -0.276 4.064 4.340 -0.000 0.000 0.209 22 Q C 2.029 177.987 176.000 -0.070 0.000 0.988 22 Q CA 1.925 57.701 55.803 -0.046 0.000 0.878 22 Q CB -0.206 28.508 28.738 -0.040 0.000 0.909 22 Q HN 0.371 nan 8.270 nan 0.000 0.424 23 K N -0.948 119.397 120.400 -0.092 0.000 2.044 23 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 23 K C 2.132 178.642 176.600 -0.151 0.000 1.049 23 K CA 1.207 57.423 56.287 -0.117 0.000 0.945 23 K CB -0.101 32.329 32.500 -0.117 0.000 0.724 23 K HN 0.155 nan 8.250 nan 0.000 0.440 24 Q N 1.337 121.019 119.800 -0.196 0.000 2.077 24 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 24 Q C 2.051 177.758 176.000 -0.488 0.000 0.989 24 Q CA 1.874 57.449 55.803 -0.381 0.000 0.853 24 Q CB -0.393 28.110 28.738 -0.392 0.000 0.907 24 Q HN 0.440 nan 8.270 nan 0.000 0.418 25 L N -0.517 120.561 121.223 -0.241 0.000 1.990 25 L HA -0.263 4.076 4.340 -0.000 0.000 0.213 25 L C 2.123 178.995 176.870 0.003 0.000 1.072 25 L CA 2.107 56.909 54.840 -0.064 0.000 0.755 25 L CB -0.515 41.556 42.059 0.021 0.000 0.889 25 L HN 0.191 nan 8.230 nan 0.000 0.432 26 S N -0.888 114.800 115.700 -0.020 0.000 2.382 26 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 26 S C 1.765 176.413 174.600 0.080 0.000 1.027 26 S CA 1.678 59.890 58.200 0.021 0.000 0.991 26 S CB -0.486 62.698 63.200 -0.026 0.000 0.823 26 S HN 0.600 nan 8.310 nan 0.000 0.469 27 T N 1.200 115.781 114.554 0.045 0.000 2.708 27 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 27 T C 1.447 176.285 174.700 0.230 0.000 1.037 27 T CA 1.347 63.575 62.100 0.214 0.000 1.146 27 T CB -0.509 68.424 68.868 0.107 0.000 0.865 27 T HN 0.537 nan 8.240 nan 0.000 0.435 28 Y N 1.694 122.066 120.300 0.119 0.000 2.114 28 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 28 Y C 2.872 178.822 175.900 0.084 0.000 1.143 28 Y CA 0.371 58.535 58.100 0.107 0.000 1.135 28 Y CB -0.269 38.287 38.460 0.160 0.000 0.980 28 Y HN 0.160 nan 8.280 nan 0.000 0.499 29 N N 0.571 119.418 118.700 0.244 0.000 2.094 29 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 29 N C 1.337 176.709 175.510 -0.230 0.000 1.023 29 N CA 1.905 54.947 53.050 -0.014 0.000 0.857 29 N CB -0.646 37.877 38.487 0.060 0.000 1.013 29 N HN 0.462 nan 8.380 nan 0.000 0.426 30 D N 0.361 120.756 120.400 -0.009 0.000 2.077 30 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 30 D C 2.081 178.315 176.300 -0.111 0.000 0.986 30 D CA 0.509 54.507 54.000 -0.003 0.000 0.829 30 D CB -0.193 40.741 40.800 0.222 0.000 0.983 30 D HN 0.035 nan 8.370 nan 0.000 0.453 31 L N 0.703 121.887 121.223 -0.065 0.000 1.965 31 L HA -0.273 4.067 4.340 -0.000 0.000 0.226 31 L C 2.383 179.191 176.870 -0.103 0.000 1.083 31 L CA 2.872 57.645 54.840 -0.112 0.000 0.790 31 L CB -1.518 40.497 42.059 -0.073 0.000 0.898 31 L HN 0.449 nan 8.230 nan 0.000 0.439 32 H N -1.565 117.468 119.070 -0.062 0.000 2.456 32 H HA -0.139 4.417 4.556 -0.000 0.000 0.296 32 H C 1.972 177.235 175.328 -0.108 0.000 1.079 32 H CA 2.021 58.004 56.048 -0.109 0.000 1.322 32 H CB -0.787 28.915 29.762 -0.100 0.000 1.388 32 H HN 0.463 nan 8.280 nan 0.000 0.538 33 L N -0.049 120.911 121.223 -0.438 0.000 2.109 33 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 33 L C 2.213 179.020 176.870 -0.105 0.000 1.086 33 L CA 1.568 56.280 54.840 -0.213 0.000 0.760 33 L CB -0.313 41.605 42.059 -0.235 0.000 0.910 33 L HN 0.420 nan 8.230 nan 0.000 0.437 34 T N -0.042 114.426 114.554 -0.144 0.000 2.777 34 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 34 T C 1.951 176.531 174.700 -0.201 0.000 1.040 34 T CA 0.680 62.684 62.100 -0.158 0.000 1.141 34 T CB -0.044 68.689 68.868 -0.225 0.000 0.868 34 T HN 0.043 nan 8.240 nan 0.000 0.444 35 L N 1.085 122.195 121.223 -0.189 0.000 1.990 35 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 35 L C 2.478 179.182 176.870 -0.277 0.000 1.072 35 L CA 1.893 56.612 54.840 -0.201 0.000 0.755 35 L CB -1.049 40.904 42.059 -0.178 0.000 0.889 35 L HN 0.181 nan 8.230 nan 0.000 0.432 36 K N -1.121 119.069 120.400 -0.350 0.000 2.147 36 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 36 K C 2.140 178.201 176.600 -0.899 0.000 1.049 36 K CA 1.055 56.920 56.287 -0.704 0.000 0.936 36 K CB -0.239 31.823 32.500 -0.729 0.000 0.722 36 K HN 0.323 nan 8.250 nan 0.000 0.446 37 H N -0.388 118.419 119.070 -0.439 0.000 2.290 37 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 37 H C 1.799 177.113 175.328 -0.022 0.000 1.087 37 H CA 2.200 58.239 56.048 -0.015 0.000 1.291 37 H CB -0.322 29.482 29.762 0.070 0.000 1.369 37 H HN 0.055 nan 8.280 nan 0.000 0.492 38 V N -0.424 119.356 119.914 -0.223 0.000 2.548 38 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 38 V C 2.320 178.277 176.094 -0.227 0.000 1.055 38 V CA 2.386 64.448 62.300 -0.396 0.000 1.065 38 V CB -0.885 30.675 31.823 -0.438 0.000 0.681 38 V HN 0.630 nan 8.190 nan 0.000 0.462 39 H N -0.717 118.152 119.070 -0.335 0.000 2.466 39 H HA -0.195 4.361 4.556 -0.000 0.000 0.297 39 H C 1.800 177.145 175.328 0.027 0.000 1.113 39 H CA 2.762 58.649 56.048 -0.269 0.000 1.273 39 H CB -0.210 29.213 29.762 -0.564 0.000 1.371 39 H HN 0.645 nan 8.280 nan 0.000 0.528 40 W N 0.013 121.301 121.300 -0.020 0.000 2.574 40 W HA 0.146 4.806 4.660 -0.000 0.000 0.282 40 W C 1.056 177.517 176.519 -0.097 0.000 1.197 40 W CA 0.140 57.445 57.345 -0.067 0.000 1.376 40 W CB -0.503 28.928 29.460 -0.047 0.000 1.091 40 W HN 0.243 nan 8.180 nan 0.000 0.569 41 N N 0.849 119.593 118.700 0.072 0.000 2.322 41 N HA 0.061 4.801 4.740 -0.000 0.000 0.216 41 N C -0.022 175.544 175.510 0.093 0.000 1.144 41 N CA 0.276 53.349 53.050 0.038 0.000 0.830 41 N CB 0.786 39.283 38.487 0.017 0.000 1.034 41 N HN -0.189 nan 8.380 nan 0.000 0.484 42 V N 1.380 121.335 119.914 0.069 0.000 2.607 42 V HA 0.408 4.528 4.120 -0.000 0.000 0.289 42 V C 0.421 176.580 176.094 0.108 0.000 1.053 42 V CA -0.650 61.766 62.300 0.193 0.000 0.996 42 V CB 1.610 33.580 31.823 0.246 0.000 0.995 42 V HN 0.089 nan 8.190 nan 0.000 0.476 43 V N 1.212 121.185 119.914 0.099 0.000 3.048 43 V HA 1.119 5.239 4.120 -0.000 0.000 0.303 43 V C -0.272 175.845 176.094 0.038 0.000 1.214 43 V CA 0.210 62.463 62.300 -0.077 0.000 0.984 43 V CB 1.397 33.145 31.823 -0.125 0.000 1.054 43 V HN 1.427 nan 8.190 nan 0.000 0.430 44 G N 2.877 111.693 108.800 0.027 0.000 2.333 44 G HA2 0.512 4.472 3.960 -0.000 0.000 0.288 44 G HA3 0.512 4.472 3.960 -0.000 0.000 0.288 44 G C -2.931 172.020 174.900 0.084 0.000 1.286 44 G CA 0.272 45.412 45.100 0.066 0.000 0.865 44 G HN 0.581 nan 8.290 nan 0.000 0.506 45 P HA 0.114 nan 4.420 nan 0.000 0.217 45 P C 0.808 178.165 177.300 0.096 0.000 1.154 45 P CA 0.978 64.119 63.100 0.069 0.000 0.841 45 P CB 0.111 31.837 31.700 0.044 0.000 0.790 46 N N -0.191 118.572 118.700 0.104 0.000 2.558 46 N HA 0.004 4.744 4.740 -0.000 0.000 0.281 46 N C 0.784 176.372 175.510 0.130 0.000 1.219 46 N CA -0.426 52.680 53.050 0.094 0.000 0.942 46 N CB -0.736 37.794 38.487 0.072 0.000 1.241 46 N HN 0.037 nan 8.380 nan 0.000 0.511 47 F N 1.994 121.953 119.950 0.015 0.000 2.000 47 F HA -0.177 4.350 4.527 -0.000 0.000 0.296 47 F C 1.883 177.700 175.800 0.029 0.000 1.159 47 F CA 1.236 59.241 58.000 0.009 0.000 1.183 47 F CB -0.336 38.648 39.000 -0.026 0.000 0.959 47 F HN -0.023 nan 8.300 nan 0.000 0.490 48 I N 1.402 121.625 120.570 -0.578 0.000 2.113 48 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 48 I C 2.800 178.734 176.117 -0.305 0.000 1.057 48 I CA 1.891 62.834 61.300 -0.595 0.000 1.314 48 I CB -2.163 35.695 38.000 -0.236 0.000 1.022 48 I HN 0.455 nan 8.210 nan 0.000 0.408 49 G N 0.592 109.300 108.800 -0.152 0.000 2.719 49 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 49 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 49 G C 1.779 176.608 174.900 -0.119 0.000 1.234 49 G CA 1.891 46.937 45.100 -0.090 0.000 0.788 49 G HN 0.320 nan 8.290 nan 0.000 0.619 50 V N 0.625 120.471 119.914 -0.113 0.000 2.237 50 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 50 V C 2.377 178.399 176.094 -0.119 0.000 1.046 50 V CA 2.526 64.736 62.300 -0.150 0.000 1.007 50 V CB -0.947 30.809 31.823 -0.113 0.000 0.638 50 V HN 0.661 nan 8.190 nan 0.000 0.445 51 H N 0.594 119.503 119.070 -0.267 0.000 2.297 51 H HA -0.285 4.271 4.556 -0.000 0.000 0.289 51 H C 2.267 177.561 175.328 -0.057 0.000 1.105 51 H CA 2.708 58.609 56.048 -0.246 0.000 1.219 51 H CB -0.114 29.203 29.762 -0.741 0.000 1.351 51 H HN 0.526 nan 8.280 nan 0.000 0.481 52 E N -0.791 119.291 120.200 -0.196 0.000 2.158 52 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 52 E C 2.308 178.799 176.600 -0.183 0.000 0.982 52 E CA 0.664 56.948 56.400 -0.194 0.000 0.823 52 E CB -0.082 29.546 29.700 -0.120 0.000 0.766 52 E HN 0.591 nan 8.360 nan 0.000 0.468 53 M N 0.457 119.953 119.600 -0.173 0.000 2.279 53 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 53 M C 1.543 177.790 176.300 -0.087 0.000 1.062 53 M CA 1.362 56.553 55.300 -0.181 0.000 1.099 53 M CB 0.061 32.510 32.600 -0.251 0.000 1.394 53 M HN 0.108 nan 8.290 nan 0.000 0.426 54 I N -0.399 120.111 120.570 -0.099 0.000 2.333 54 I HA -0.226 3.944 4.170 -0.000 0.000 0.246 54 I C 1.905 177.865 176.117 -0.261 0.000 1.106 54 I CA 0.630 61.870 61.300 -0.100 0.000 1.411 54 I CB -0.782 37.147 38.000 -0.117 0.000 1.082 54 I HN 0.222 nan 8.210 nan 0.000 0.420 55 D N 1.471 121.643 120.400 -0.381 0.000 2.154 55 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 55 D C -0.354 175.771 176.300 -0.291 0.000 1.003 55 D CA 1.965 55.708 54.000 -0.428 0.000 0.849 55 D CB -1.489 39.070 40.800 -0.401 0.000 0.942 55 D HN 0.219 nan 8.370 nan 0.000 0.446 56 P HA -0.140 nan 4.420 nan 0.000 0.215 56 P C 1.406 178.590 177.300 -0.194 0.000 1.157 56 P CA 1.664 64.665 63.100 -0.165 0.000 0.868 56 P CB -0.031 31.611 31.700 -0.096 0.000 0.788 57 Q N -0.288 119.384 119.800 -0.213 0.000 2.226 57 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 57 Q C 1.757 177.546 176.000 -0.352 0.000 0.975 57 Q CA 1.503 57.094 55.803 -0.353 0.000 0.866 57 Q CB -1.104 27.128 28.738 -0.843 0.000 0.915 57 Q HN 0.028 nan 8.270 nan 0.000 0.440 58 V N 0.354 120.075 119.914 -0.323 0.000 2.256 58 V HA -0.142 3.978 4.120 -0.000 0.000 0.240 58 V C 2.072 177.982 176.094 -0.306 0.000 1.036 58 V CA 1.804 63.929 62.300 -0.292 0.000 1.008 58 V CB -0.550 31.082 31.823 -0.318 0.000 0.648 58 V HN 0.342 nan 8.190 nan 0.000 0.453 59 E N -0.173 119.851 120.200 -0.294 0.000 2.396 59 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 59 E C 1.867 178.270 176.600 -0.329 0.000 1.023 59 E CA 0.995 57.226 56.400 -0.281 0.000 0.857 59 E CB -0.042 29.521 29.700 -0.227 0.000 0.775 59 E HN 0.386 nan 8.360 nan 0.000 0.525 60 L N -0.597 120.405 121.223 -0.369 0.000 2.200 60 L HA -0.028 4.312 4.340 -0.000 0.000 0.200 60 L C 2.164 178.599 176.870 -0.724 0.000 1.072 60 L CA 0.904 55.429 54.840 -0.525 0.000 0.787 60 L CB -0.380 41.435 42.059 -0.407 0.000 0.957 60 L HN -0.166 nan 8.230 nan 0.000 0.459 61 V N 0.347 119.986 119.914 -0.458 0.000 2.358 61 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 61 V C 2.751 178.643 176.094 -0.335 0.000 1.047 61 V CA 1.935 64.028 62.300 -0.344 0.000 1.035 61 V CB -0.747 30.972 31.823 -0.173 0.000 0.658 61 V HN 0.472 nan 8.190 nan 0.000 0.452 62 R N 0.221 120.488 120.500 -0.388 0.000 2.193 62 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 62 R C 2.229 178.351 176.300 -0.298 0.000 1.110 62 R CA 1.365 57.211 56.100 -0.423 0.000 0.988 62 R CB -0.499 29.469 30.300 -0.553 0.000 0.871 62 R HN 0.570 nan 8.270 nan 0.000 0.458 63 G N -0.579 107.979 108.800 -0.403 0.000 2.422 63 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 63 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 63 G C 0.737 175.446 174.900 -0.319 0.000 1.140 63 G CA 0.313 45.178 45.100 -0.393 0.000 0.775 63 G HN 0.319 nan 8.290 nan 0.000 0.545 64 Y N 1.077 121.190 120.300 -0.312 0.000 2.561 64 Y HA 0.340 4.890 4.550 -0.000 0.000 0.291 64 Y C 2.755 178.678 175.900 0.037 0.000 1.141 64 Y CA -0.330 57.573 58.100 -0.328 0.000 1.303 64 Y CB -0.403 37.520 38.460 -0.894 0.000 1.015 64 Y HN 0.266 nan 8.280 nan 0.000 0.547 65 A N 0.217 123.131 122.820 0.157 0.000 1.832 65 A HA -0.193 4.127 4.320 -0.000 0.000 0.214 65 A C 1.966 179.652 177.584 0.169 0.000 1.204 65 A CA 1.784 53.969 52.037 0.247 0.000 0.606 65 A CB -0.997 18.107 19.000 0.172 0.000 0.849 65 A HN 0.349 nan 8.150 nan 0.000 0.445 66 D N -0.609 119.838 120.400 0.079 0.000 2.133 66 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 66 D C 1.885 178.242 176.300 0.095 0.000 0.997 66 D CA 1.844 55.882 54.000 0.062 0.000 0.840 66 D CB -0.157 40.650 40.800 0.013 0.000 0.947 66 D HN 0.607 nan 8.370 nan 0.000 0.452 67 E N -0.757 119.517 120.200 0.123 0.000 2.038 67 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 67 E C 2.242 178.957 176.600 0.191 0.000 1.000 67 E CA 1.328 57.829 56.400 0.169 0.000 0.803 67 E CB 0.041 29.891 29.700 0.250 0.000 0.750 67 E HN 0.162 nan 8.360 nan 0.000 0.448 68 V N 1.117 121.184 119.914 0.256 0.000 2.237 68 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 68 V C 2.345 178.517 176.094 0.129 0.000 1.046 68 V CA 1.929 64.353 62.300 0.206 0.000 1.007 68 V CB -0.919 31.058 31.823 0.256 0.000 0.638 68 V HN 0.387 nan 8.190 nan 0.000 0.445 69 A N -0.228 122.668 122.820 0.126 0.000 1.859 69 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 69 A C 2.126 179.757 177.584 0.078 0.000 1.198 69 A CA 2.175 54.264 52.037 0.088 0.000 0.629 69 A CB -0.749 18.302 19.000 0.086 0.000 0.830 69 A HN 0.635 nan 8.150 nan 0.000 0.446 70 E N -1.201 119.047 120.200 0.080 0.000 2.273 70 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 70 E C 2.144 178.789 176.600 0.074 0.000 1.002 70 E CA 1.254 57.697 56.400 0.071 0.000 0.828 70 E CB -0.112 29.625 29.700 0.063 0.000 0.747 70 E HN 0.517 nan 8.360 nan 0.000 0.491 71 R N 1.135 121.683 120.500 0.079 0.000 2.075 71 R HA -0.019 4.321 4.340 -0.000 0.000 0.226 71 R C 1.980 178.318 176.300 0.063 0.000 1.114 71 R CA 0.935 57.077 56.100 0.071 0.000 0.972 71 R CB -0.345 29.997 30.300 0.070 0.000 0.869 71 R HN 0.102 nan 8.270 nan 0.000 0.437 72 I N 0.689 121.292 120.570 0.055 0.000 2.127 72 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 72 I C 2.324 178.469 176.117 0.047 0.000 1.075 72 I CA 1.546 62.869 61.300 0.038 0.000 1.334 72 I CB -0.577 37.439 38.000 0.027 0.000 1.040 72 I HN 0.312 nan 8.210 nan 0.000 0.405 73 A N 0.514 123.372 122.820 0.063 0.000 1.948 73 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 73 A C 2.359 180.036 177.584 0.156 0.000 1.177 73 A CA 2.605 54.695 52.037 0.088 0.000 0.636 73 A CB -1.218 17.837 19.000 0.092 0.000 0.815 73 A HN 0.449 nan 8.150 nan 0.000 0.449 74 T N 0.464 115.104 114.554 0.143 0.000 2.759 74 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 74 T C 1.732 176.578 174.700 0.242 0.000 1.042 74 T CA 1.460 63.670 62.100 0.184 0.000 1.140 74 T CB -0.366 68.567 68.868 0.108 0.000 0.864 74 T HN 0.393 nan 8.240 nan 0.000 0.455 75 L N -0.170 121.132 121.223 0.133 0.000 2.141 75 L HA 0.089 4.429 4.340 -0.000 0.000 0.209 75 L C 2.369 179.241 176.870 0.003 0.000 1.094 75 L CA 1.281 56.170 54.840 0.082 0.000 0.763 75 L CB -0.369 41.706 42.059 0.028 0.000 0.908 75 L HN 0.602 nan 8.230 nan 0.000 0.437 76 G N -1.826 106.923 108.800 -0.085 0.000 2.905 76 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.196 76 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.196 76 G C 0.493 175.237 174.900 -0.260 0.000 1.044 76 G CA -0.003 44.853 45.100 -0.406 0.000 0.778 76 G HN 0.332 nan 8.290 nan 0.000 0.474 77 K N 0.573 120.895 120.400 -0.130 0.000 2.132 77 K HA 0.796 5.116 4.320 -0.000 0.000 0.240 77 K C 0.503 177.071 176.600 -0.054 0.000 1.036 77 K CA 0.643 56.877 56.287 -0.088 0.000 0.888 77 K CB 0.443 32.908 32.500 -0.058 0.000 1.071 77 K HN 1.288 nan 8.250 nan 0.000 0.502 78 S N 1.508 117.186 115.700 -0.036 0.000 2.498 78 S HA 0.535 5.005 4.470 -0.000 0.000 0.324 78 S C -2.563 172.036 174.600 -0.002 0.000 1.071 78 S CA -1.592 56.601 58.200 -0.013 0.000 1.113 78 S CB 0.552 63.744 63.200 -0.013 0.000 0.976 78 S HN 0.529 nan 8.310 nan 0.000 0.462 79 P HA 0.172 nan 4.420 nan 0.000 0.266 79 P C -0.956 176.354 177.300 0.017 0.000 1.193 79 P CA 0.001 63.111 63.100 0.018 0.000 0.770 79 P CB 0.348 32.069 31.700 0.035 0.000 0.836 80 K N 1.290 121.699 120.400 0.015 0.000 2.502 80 K HA 0.557 4.877 4.320 -0.000 0.000 0.254 80 K C -0.042 176.573 176.600 0.024 0.000 0.947 80 K CA -0.460 55.835 56.287 0.014 0.000 0.834 80 K CB 1.470 33.971 32.500 0.001 0.000 1.112 80 K HN 0.633 nan 8.250 nan 0.000 0.427 81 G N 2.194 111.014 108.800 0.034 0.000 4.683 81 G HA2 0.058 4.018 3.960 -0.000 0.000 0.273 81 G HA3 0.058 4.018 3.960 -0.000 0.000 0.273 81 G C -0.021 174.908 174.900 0.048 0.000 1.065 81 G CA -0.301 44.828 45.100 0.049 0.000 0.837 81 G HN 0.549 nan 8.290 nan 0.000 0.526 82 T N -2.145 112.430 114.554 0.035 0.000 2.918 82 T HA 0.469 4.819 4.350 -0.000 0.000 0.283 82 T C -1.510 173.209 174.700 0.032 0.000 1.001 82 T CA -1.632 60.488 62.100 0.034 0.000 1.041 82 T CB 2.399 71.282 68.868 0.025 0.000 1.028 82 T HN -0.170 nan 8.240 nan 0.000 0.511 83 P HA -0.062 nan 4.420 nan 0.000 0.218 83 P C 1.675 178.989 177.300 0.023 0.000 1.146 83 P CA 1.264 64.383 63.100 0.031 0.000 0.813 83 P CB -0.324 31.396 31.700 0.033 0.000 0.778 84 G N 0.327 109.138 108.800 0.018 0.000 2.556 84 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.215 84 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.215 84 G C 1.699 176.600 174.900 0.002 0.000 1.258 84 G CA 1.084 46.190 45.100 0.009 0.000 0.811 84 G HN 0.284 nan 8.290 nan 0.000 0.557 85 A N 0.706 123.527 122.820 0.001 0.000 1.954 85 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 85 A C 2.400 179.975 177.584 -0.014 0.000 1.199 85 A CA 2.070 54.102 52.037 -0.008 0.000 0.657 85 A CB -0.582 18.418 19.000 -0.001 0.000 0.823 85 A HN 0.628 nan 8.150 nan 0.000 0.463 86 I N -1.226 119.344 120.570 0.001 0.000 2.113 86 I HA -0.210 3.960 4.170 -0.000 0.000 0.238 86 I C 2.187 178.297 176.117 -0.012 0.000 1.070 86 I CA 2.173 63.475 61.300 0.003 0.000 1.332 86 I CB -0.176 37.842 38.000 0.030 0.000 1.044 86 I HN 0.330 nan 8.210 nan 0.000 0.402 87 I N 1.378 121.949 120.570 0.001 0.000 2.623 87 I HA -0.306 3.864 4.170 -0.000 0.000 0.261 87 I C 2.238 178.329 176.117 -0.043 0.000 1.204 87 I CA 1.691 62.989 61.300 -0.003 0.000 1.444 87 I CB -0.719 37.288 38.000 0.012 0.000 1.094 87 I HN 0.307 nan 8.210 nan 0.000 0.451 88 K N -0.176 120.193 120.400 -0.051 0.000 2.078 88 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 88 K C 1.713 178.247 176.600 -0.110 0.000 1.043 88 K CA 1.042 57.288 56.287 -0.068 0.000 0.960 88 K CB -0.159 32.312 32.500 -0.048 0.000 0.761 88 K HN 0.198 nan 8.250 nan 0.000 0.448 89 D N 1.572 121.903 120.400 -0.115 0.000 2.263 89 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 89 D C 0.587 176.727 176.300 -0.267 0.000 0.971 89 D CA 0.763 54.670 54.000 -0.154 0.000 0.867 89 D CB -0.052 40.674 40.800 -0.122 0.000 0.929 89 D HN 0.376 nan 8.370 nan 0.000 0.492 90 R N 0.806 121.107 120.500 -0.331 0.000 2.582 90 R HA 0.241 4.581 4.340 -0.000 0.000 0.271 90 R C 0.155 176.040 176.300 -0.691 0.000 1.078 90 R CA 0.057 55.742 56.100 -0.691 0.000 1.127 90 R CB 0.142 30.043 30.300 -0.665 0.000 1.038 90 R HN -0.147 nan 8.270 nan 0.000 0.500 91 T N -0.527 113.411 114.554 -1.026 0.000 3.416 91 T HA 0.368 4.718 4.350 -0.000 0.000 0.245 91 T C -0.921 173.600 174.700 -0.298 0.000 1.081 91 T CA -0.797 60.986 62.100 -0.527 0.000 1.190 91 T CB -0.665 67.996 68.868 -0.346 0.000 1.068 91 T HN 0.751 nan 8.240 nan 0.000 0.580 92 W N -0.753 120.552 121.300 0.008 0.000 2.874 92 W HA 0.728 5.388 4.660 -0.000 0.000 0.403 92 W C -1.946 174.585 176.519 0.020 0.000 1.144 92 W CA -1.092 56.264 57.345 0.019 0.000 1.175 92 W CB 0.085 29.562 29.460 0.029 0.000 1.483 92 W HN -0.140 nan 8.180 nan 0.000 0.591 93 D N 1.634 122.269 120.400 0.390 0.000 2.344 93 D HA 0.185 4.825 4.640 -0.000 0.000 0.239 93 D C -0.618 175.816 176.300 0.222 0.000 1.064 93 D CA -0.256 53.886 54.000 0.238 0.000 0.829 93 D CB 1.533 42.416 40.800 0.138 0.000 1.129 93 D HN 0.431 nan 8.370 nan 0.000 0.506 94 D N 0.605 121.128 120.400 0.205 0.000 2.548 94 D HA -0.178 4.462 4.640 -0.000 0.000 0.231 94 D C 0.116 176.493 176.300 0.128 0.000 1.142 94 D CA 0.017 54.104 54.000 0.144 0.000 0.866 94 D CB 0.206 41.067 40.800 0.101 0.000 1.190 94 D HN 0.234 nan 8.370 nan 0.000 0.469 95 Y N 2.089 122.368 120.300 -0.034 0.000 3.001 95 Y HA -0.211 4.339 4.550 -0.000 0.000 0.374 95 Y C 1.186 177.112 175.900 0.044 0.000 1.222 95 Y CA 0.607 58.713 58.100 0.010 0.000 1.605 95 Y CB 0.087 38.568 38.460 0.035 0.000 1.091 95 Y HN 0.490 nan 8.280 nan 0.000 0.570 96 S N 2.675 118.264 115.700 -0.184 0.000 2.558 96 S HA 0.082 4.552 4.470 -0.000 0.000 0.217 96 S C 0.219 174.727 174.600 -0.153 0.000 0.975 96 S CA 0.105 58.230 58.200 -0.125 0.000 0.912 96 S CB 0.044 63.182 63.200 -0.102 0.000 0.776 96 S HN 0.350 nan 8.310 nan 0.000 0.526 97 V N 3.459 123.158 119.914 -0.358 0.000 2.498 97 V HA 0.265 4.385 4.120 -0.000 0.000 0.279 97 V C 0.495 176.727 176.094 0.229 0.000 1.048 97 V CA -0.420 61.775 62.300 -0.175 0.000 0.967 97 V CB 0.928 32.502 31.823 -0.415 0.000 0.988 97 V HN 0.233 nan 8.190 nan 0.000 0.473 98 E N 3.467 123.768 120.200 0.168 0.000 3.362 98 E HA 0.308 4.658 4.350 -0.000 0.000 0.253 98 E C 0.287 177.019 176.600 0.219 0.000 0.962 98 E CA -1.037 55.495 56.400 0.220 0.000 1.399 98 E CB 0.429 30.204 29.700 0.124 0.000 1.668 98 E HN 0.564 nan 8.360 nan 0.000 0.563 99 R N 1.483 122.069 120.500 0.142 0.000 2.446 99 R HA 0.021 4.361 4.340 -0.000 0.000 0.314 99 R C -0.545 175.817 176.300 0.104 0.000 1.003 99 R CA 0.676 56.861 56.100 0.141 0.000 1.018 99 R CB 0.185 30.519 30.300 0.057 0.000 0.945 99 R HN 0.360 nan 8.270 nan 0.000 0.419 100 D N 1.555 122.046 120.400 0.152 0.000 2.752 100 D HA 0.144 4.784 4.640 -0.000 0.000 0.313 100 D C -0.589 175.742 176.300 0.051 0.000 1.225 100 D CA -0.220 53.774 54.000 -0.009 0.000 0.976 100 D CB 1.943 42.612 40.800 -0.218 0.000 1.443 100 D HN 0.645 nan 8.370 nan 0.000 0.515 101 T N -1.604 112.951 114.554 0.001 0.000 2.701 101 T HA 0.189 4.539 4.350 -0.000 0.000 0.303 101 T C 1.747 176.524 174.700 0.128 0.000 1.030 101 T CA -0.304 61.828 62.100 0.054 0.000 1.010 101 T CB 0.421 69.303 68.868 0.022 0.000 1.007 101 T HN 0.101 nan 8.240 nan 0.000 0.532 102 V N 1.534 121.532 119.914 0.139 0.000 2.237 102 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 102 V C 3.094 179.262 176.094 0.123 0.000 1.046 102 V CA 1.670 64.067 62.300 0.162 0.000 1.007 102 V CB -1.103 30.798 31.823 0.130 0.000 0.638 102 V HN 0.789 nan 8.190 nan 0.000 0.445 103 Q N 0.446 120.293 119.800 0.079 0.000 2.047 103 Q HA -0.304 4.036 4.340 -0.000 0.000 0.211 103 Q C 2.443 178.467 176.000 0.040 0.000 1.005 103 Q CA 2.463 58.298 55.803 0.054 0.000 0.866 103 Q CB -1.256 27.502 28.738 0.034 0.000 0.938 103 Q HN 0.645 nan 8.270 nan 0.000 0.414 104 A N 1.878 124.697 122.820 -0.002 0.000 1.863 104 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 104 A C 1.977 179.543 177.584 -0.031 0.000 1.233 104 A CA 2.097 54.088 52.037 -0.076 0.000 0.655 104 A CB -1.223 17.656 19.000 -0.202 0.000 0.839 104 A HN 0.474 nan 8.150 nan 0.000 0.454 105 H N -0.329 118.818 119.070 0.128 0.000 2.265 105 H HA -0.131 4.425 4.556 -0.000 0.000 0.295 105 H C 2.239 177.681 175.328 0.190 0.000 1.084 105 H CA 1.860 58.056 56.048 0.247 0.000 1.261 105 H CB -0.805 29.104 29.762 0.245 0.000 1.360 105 H HN 0.427 nan 8.280 nan 0.000 0.487 106 L N 0.201 121.554 121.223 0.217 0.000 2.021 106 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 106 L C 2.940 179.862 176.870 0.087 0.000 1.074 106 L CA 1.280 56.170 54.840 0.083 0.000 0.760 106 L CB -0.617 41.437 42.059 -0.008 0.000 0.889 106 L HN 0.263 nan 8.230 nan 0.000 0.433 107 A N -0.260 122.611 122.820 0.085 0.000 1.877 107 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 107 A C 2.528 180.174 177.584 0.104 0.000 1.186 107 A CA 1.832 53.910 52.037 0.070 0.000 0.620 107 A CB -0.792 18.235 19.000 0.044 0.000 0.822 107 A HN 0.428 nan 8.150 nan 0.000 0.443 108 A N -0.842 122.061 122.820 0.139 0.000 1.902 108 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 108 A C 2.118 179.883 177.584 0.302 0.000 1.181 108 A CA 1.759 53.909 52.037 0.188 0.000 0.623 108 A CB -0.589 18.506 19.000 0.159 0.000 0.818 108 A HN 0.513 nan 8.150 nan 0.000 0.443 109 L N 0.214 121.637 121.223 0.333 0.000 2.093 109 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 109 L C 2.060 179.072 176.870 0.237 0.000 1.085 109 L CA 2.357 57.365 54.840 0.279 0.000 0.755 109 L CB -0.594 41.581 42.059 0.192 0.000 0.904 109 L HN 0.519 nan 8.230 nan 0.000 0.435 110 D N -0.613 119.876 120.400 0.148 0.000 2.126 110 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 110 D C 2.057 178.459 176.300 0.170 0.000 1.001 110 D CA 1.846 55.917 54.000 0.119 0.000 0.841 110 D CB -0.095 40.752 40.800 0.078 0.000 0.949 110 D HN 0.205 nan 8.370 nan 0.000 0.446 111 L N 0.091 121.400 121.223 0.144 0.000 2.046 111 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 111 L C 2.753 179.689 176.870 0.110 0.000 1.077 111 L CA 0.882 55.794 54.840 0.119 0.000 0.747 111 L CB -1.016 41.099 42.059 0.093 0.000 0.896 111 L HN 0.043 nan 8.230 nan 0.000 0.432 112 V N -1.810 118.178 119.914 0.123 0.000 2.332 112 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 112 V C 2.293 178.385 176.094 -0.002 0.000 1.055 112 V CA 1.693 63.991 62.300 -0.002 0.000 1.038 112 V CB -0.963 30.871 31.823 0.019 0.000 0.651 112 V HN 0.308 nan 8.190 nan 0.000 0.450 113 Y N 0.978 121.291 120.300 0.022 0.000 2.293 113 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 113 Y C 2.464 178.405 175.900 0.068 0.000 1.137 113 Y CA 1.383 59.522 58.100 0.066 0.000 1.202 113 Y CB -0.699 37.843 38.460 0.138 0.000 0.990 113 Y HN 0.303 nan 8.280 nan 0.000 0.537 114 N N -0.394 118.418 118.700 0.187 0.000 2.043 114 N HA -0.158 4.581 4.740 -0.000 0.000 0.193 114 N C 2.182 177.751 175.510 0.100 0.000 1.037 114 N CA 1.707 54.837 53.050 0.133 0.000 0.851 114 N CB -1.008 37.546 38.487 0.112 0.000 1.027 114 N HN 0.369 nan 8.380 nan 0.000 0.422 115 G N -0.428 108.417 108.800 0.076 0.000 2.509 115 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 115 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 115 G C 1.397 176.367 174.900 0.116 0.000 1.124 115 G CA 0.660 45.825 45.100 0.108 0.000 0.776 115 G HN 0.203 nan 8.290 nan 0.000 0.547 116 V N 0.578 120.505 119.914 0.021 0.000 2.685 116 V HA 0.085 4.205 4.120 -0.000 0.000 0.244 116 V C 2.628 178.756 176.094 0.055 0.000 1.054 116 V CA 0.663 62.973 62.300 0.016 0.000 1.076 116 V CB -0.100 31.629 31.823 -0.157 0.000 0.725 116 V HN 0.349 nan 8.190 nan 0.000 0.467 117 I N 0.035 120.647 120.570 0.069 0.000 2.353 117 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 117 I C 2.513 178.674 176.117 0.074 0.000 1.119 117 I CA 1.512 62.866 61.300 0.090 0.000 1.417 117 I CB -0.248 37.827 38.000 0.124 0.000 1.078 117 I HN 0.375 nan 8.210 nan 0.000 0.421 118 E N 1.287 121.534 120.200 0.078 0.000 2.017 118 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 118 E C 1.667 178.300 176.600 0.057 0.000 0.997 118 E CA 1.784 58.224 56.400 0.067 0.000 0.804 118 E CB 0.049 29.794 29.700 0.075 0.000 0.757 118 E HN 0.358 nan 8.360 nan 0.000 0.448 119 D N -0.605 119.838 120.400 0.072 0.000 2.190 119 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 119 D C 1.794 178.106 176.300 0.020 0.000 0.992 119 D CA 1.528 55.559 54.000 0.052 0.000 0.854 119 D CB -0.136 40.714 40.800 0.083 0.000 0.936 119 D HN 0.138 nan 8.370 nan 0.000 0.462 120 T N 0.097 114.668 114.554 0.028 0.000 2.668 120 T HA -0.089 4.261 4.350 -0.000 0.000 0.262 120 T C 1.904 176.605 174.700 0.001 0.000 1.045 120 T CA 0.639 62.744 62.100 0.009 0.000 1.152 120 T CB -0.013 68.878 68.868 0.038 0.000 0.864 120 T HN 0.051 nan 8.240 nan 0.000 0.419 121 R N 1.327 121.836 120.500 0.016 0.000 2.133 121 R HA -0.176 4.164 4.340 -0.000 0.000 0.245 121 R C 2.910 179.210 176.300 0.001 0.000 1.137 121 R CA 2.349 58.455 56.100 0.010 0.000 0.947 121 R CB -1.047 29.265 30.300 0.021 0.000 0.865 121 R HN 0.517 nan 8.270 nan 0.000 0.437 122 K N 0.694 121.097 120.400 0.004 0.000 2.032 122 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 122 K C 2.266 178.858 176.600 -0.014 0.000 1.048 122 K CA 2.058 58.344 56.287 -0.002 0.000 0.927 122 K CB -1.072 31.428 32.500 0.001 0.000 0.712 122 K HN 0.251 nan 8.250 nan 0.000 0.441 123 S N 0.329 116.017 115.700 -0.021 0.000 2.419 123 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 123 S C 1.956 176.534 174.600 -0.036 0.000 1.019 123 S CA 1.244 59.423 58.200 -0.035 0.000 0.982 123 S CB -0.431 62.739 63.200 -0.050 0.000 0.789 123 S HN 0.505 nan 8.310 nan 0.000 0.490 124 I N 0.779 121.330 120.570 -0.032 0.000 2.162 124 I HA -0.120 4.050 4.170 -0.000 0.000 0.238 124 I C 2.617 178.719 176.117 -0.024 0.000 1.076 124 I CA 1.176 62.456 61.300 -0.033 0.000 1.353 124 I CB -0.450 37.532 38.000 -0.029 0.000 1.063 124 I HN 0.214 nan 8.210 nan 0.000 0.408 125 E N 1.565 121.754 120.200 -0.017 0.000 2.114 125 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 125 E C 2.088 178.679 176.600 -0.015 0.000 1.008 125 E CA 1.698 58.090 56.400 -0.013 0.000 0.810 125 E CB -0.103 29.592 29.700 -0.008 0.000 0.739 125 E HN 0.186 nan 8.360 nan 0.000 0.456 126 K N -0.513 119.876 120.400 -0.017 0.000 2.283 126 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 126 K C 1.830 178.418 176.600 -0.020 0.000 1.048 126 K CA 0.809 57.084 56.287 -0.018 0.000 0.948 126 K CB 0.010 32.497 32.500 -0.021 0.000 0.742 126 K HN 0.213 nan 8.250 nan 0.000 0.458 127 L N 0.044 121.253 121.223 -0.023 0.000 2.341 127 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 127 L C 2.090 178.949 176.870 -0.019 0.000 1.115 127 L CA 0.551 55.376 54.840 -0.024 0.000 0.820 127 L CB -0.129 41.912 42.059 -0.031 0.000 0.944 127 L HN 0.238 nan 8.230 nan 0.000 0.452 128 E N 0.371 120.561 120.200 -0.017 0.000 2.333 128 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 128 E C 1.166 177.759 176.600 -0.011 0.000 1.010 128 E CA 1.305 57.697 56.400 -0.013 0.000 0.841 128 E CB 0.194 29.887 29.700 -0.011 0.000 0.757 128 E HN 0.457 nan 8.360 nan 0.000 0.508 129 D N -0.805 119.589 120.400 -0.011 0.000 2.355 129 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 129 D C 1.701 177.996 176.300 -0.009 0.000 1.010 129 D CA 0.213 54.208 54.000 -0.009 0.000 0.875 129 D CB 0.352 41.147 40.800 -0.009 0.000 0.966 129 D HN 0.267 nan 8.370 nan 0.000 0.512 130 L N 0.096 121.312 121.223 -0.011 0.000 2.129 130 L HA 0.102 4.441 4.340 -0.000 0.000 0.200 130 L C 0.587 177.452 176.870 -0.008 0.000 1.159 130 L CA 0.599 55.432 54.840 -0.011 0.000 0.795 130 L CB -0.021 42.030 42.059 -0.014 0.000 0.951 130 L HN -0.153 nan 8.230 nan 0.000 0.463 131 D N -1.093 119.301 120.400 -0.010 0.000 2.620 131 D HA 0.271 4.911 4.640 -0.000 0.000 0.252 131 D C 0.482 176.776 176.300 -0.009 0.000 1.207 131 D CA -0.303 53.694 54.000 -0.006 0.000 0.884 131 D CB 1.554 42.352 40.800 -0.003 0.000 1.262 131 D HN 0.046 nan 8.370 nan 0.000 0.552 132 L N 2.881 124.100 121.223 -0.006 0.000 2.131 132 L HA -0.103 4.236 4.340 -0.000 0.000 0.210 132 L C 2.121 178.986 176.870 -0.008 0.000 1.092 132 L CA 0.690 55.526 54.840 -0.008 0.000 0.759 132 L CB -0.146 41.910 42.059 -0.004 0.000 0.903 132 L HN 0.416 nan 8.230 nan 0.000 0.435 133 V N -1.200 118.712 119.914 -0.003 0.000 2.237 133 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 133 V C 2.288 178.378 176.094 -0.007 0.000 1.046 133 V CA 2.055 64.355 62.300 0.001 0.000 1.007 133 V CB -0.545 31.284 31.823 0.009 0.000 0.638 133 V HN 0.366 nan 8.190 nan 0.000 0.445 134 S N -0.932 114.762 115.700 -0.010 0.000 2.584 134 S HA -0.193 4.277 4.470 -0.000 0.000 0.240 134 S C 1.670 176.242 174.600 -0.047 0.000 0.975 134 S CA 1.113 59.299 58.200 -0.023 0.000 0.949 134 S CB -0.259 62.930 63.200 -0.018 0.000 0.761 134 S HN 0.656 nan 8.310 nan 0.000 0.536 135 Q N 0.928 120.704 119.800 -0.039 0.000 2.252 135 Q HA -0.033 4.307 4.340 -0.000 0.000 0.195 135 Q C 1.623 177.590 176.000 -0.055 0.000 0.974 135 Q CA 0.696 56.470 55.803 -0.049 0.000 0.846 135 Q CB -0.217 28.502 28.738 -0.032 0.000 0.943 135 Q HN 0.363 nan 8.270 nan 0.000 0.516 136 D N 0.627 121.008 120.400 -0.032 0.000 2.203 136 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 136 D C 1.962 178.241 176.300 -0.034 0.000 0.997 136 D CA 1.095 55.083 54.000 -0.021 0.000 0.863 136 D CB -0.120 40.679 40.800 -0.002 0.000 0.928 136 D HN 0.280 nan 8.370 nan 0.000 0.458 137 L N -0.420 120.771 121.223 -0.054 0.000 1.961 137 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 137 L C 2.245 178.924 176.870 -0.319 0.000 1.072 137 L CA 0.974 55.758 54.840 -0.094 0.000 0.749 137 L CB -0.323 41.697 42.059 -0.065 0.000 0.889 137 L HN 0.149 nan 8.230 nan 0.000 0.432 138 L N -0.009 121.015 121.223 -0.333 0.000 2.079 138 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 138 L C 2.536 179.252 176.870 -0.256 0.000 1.081 138 L CA 1.890 56.482 54.840 -0.414 0.000 0.752 138 L CB -0.879 41.053 42.059 -0.213 0.000 0.896 138 L HN 0.414 nan 8.230 nan 0.000 0.433 139 I N -0.355 120.135 120.570 -0.133 0.000 2.076 139 I HA -0.348 3.822 4.170 -0.000 0.000 0.237 139 I C 2.756 178.858 176.117 -0.024 0.000 1.059 139 I CA 1.363 62.629 61.300 -0.057 0.000 1.317 139 I CB -0.539 37.443 38.000 -0.030 0.000 1.037 139 I HN 0.225 nan 8.210 nan 0.000 0.398 140 A N 0.447 123.269 122.820 0.003 0.000 1.923 140 A HA -0.347 3.973 4.320 -0.000 0.000 0.222 140 A C 2.104 179.746 177.584 0.098 0.000 1.258 140 A CA 2.503 54.588 52.037 0.080 0.000 0.670 140 A CB -1.729 17.360 19.000 0.148 0.000 0.834 140 A HN 0.589 nan 8.150 nan 0.000 0.470 141 H N -0.944 117.985 119.070 -0.234 0.000 2.289 141 H HA -0.118 4.438 4.556 -0.000 0.000 0.296 141 H C 2.622 177.824 175.328 -0.210 0.000 1.091 141 H CA 0.857 56.586 56.048 -0.532 0.000 1.274 141 H CB -0.224 29.099 29.762 -0.732 0.000 1.364 141 H HN 0.611 nan 8.280 nan 0.000 0.490 142 A N 1.300 124.142 122.820 0.035 0.000 1.884 142 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 142 A C 2.764 180.390 177.584 0.071 0.000 1.197 142 A CA 1.960 54.029 52.037 0.054 0.000 0.637 142 A CB -1.567 17.452 19.000 0.032 0.000 0.827 142 A HN 0.549 nan 8.150 nan 0.000 0.450 143 G N -0.987 107.847 108.800 0.057 0.000 2.513 143 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 143 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 143 G C 1.513 176.468 174.900 0.091 0.000 1.160 143 G CA 1.639 46.774 45.100 0.058 0.000 0.767 143 G HN 0.580 nan 8.290 nan 0.000 0.571 144 E N -0.658 119.620 120.200 0.130 0.000 2.122 144 E HA 0.087 4.437 4.350 -0.000 0.000 0.190 144 E C 2.579 179.330 176.600 0.252 0.000 0.977 144 E CA -0.068 56.446 56.400 0.190 0.000 0.820 144 E CB -0.172 29.674 29.700 0.242 0.000 0.770 144 E HN 0.191 nan 8.360 nan 0.000 0.462 145 L N 1.175 122.535 121.223 0.229 0.000 1.970 145 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 145 L C 2.070 179.179 176.870 0.399 0.000 1.071 145 L CA 1.930 56.972 54.840 0.336 0.000 0.751 145 L CB -1.251 40.936 42.059 0.213 0.000 0.889 145 L HN 0.272 nan 8.230 nan 0.000 0.432 146 E N -0.608 119.742 120.200 0.251 0.000 2.070 146 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 146 E C 2.224 178.927 176.600 0.172 0.000 1.004 146 E CA 1.378 57.897 56.400 0.199 0.000 0.805 146 E CB -0.069 29.696 29.700 0.109 0.000 0.744 146 E HN 0.329 nan 8.360 nan 0.000 0.451 147 K N 0.529 121.011 120.400 0.136 0.000 1.991 147 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 147 K C 2.122 178.780 176.600 0.098 0.000 1.049 147 K CA 1.415 57.740 56.287 0.064 0.000 0.932 147 K CB -0.341 32.176 32.500 0.029 0.000 0.717 147 K HN 0.086 nan 8.250 nan 0.000 0.441 148 F N 2.297 122.298 119.950 0.084 0.000 2.120 148 F HA -0.296 4.231 4.527 -0.000 0.000 0.300 148 F C 2.661 178.462 175.800 0.002 0.000 1.095 148 F CA 2.170 60.256 58.000 0.145 0.000 1.249 148 F CB -0.386 38.699 39.000 0.142 0.000 0.995 148 F HN 0.261 nan 8.300 nan 0.000 0.480 149 Q N -0.445 119.387 119.800 0.054 0.000 2.077 149 Q HA -0.325 4.015 4.340 -0.000 0.000 0.206 149 Q C 2.194 178.132 176.000 -0.103 0.000 0.989 149 Q CA 2.431 58.161 55.803 -0.122 0.000 0.853 149 Q CB -0.882 27.933 28.738 0.129 0.000 0.907 149 Q HN 0.670 nan 8.270 nan 0.000 0.418 150 W N 0.606 121.792 121.300 -0.189 0.000 2.302 150 W HA -0.294 4.366 4.660 -0.000 0.000 0.320 150 W C 1.567 177.982 176.519 -0.174 0.000 1.241 150 W CA 1.993 59.223 57.345 -0.192 0.000 1.264 150 W CB -0.858 28.446 29.460 -0.260 0.000 1.154 150 W HN 0.236 nan 8.180 nan 0.000 0.483 151 F N 0.360 120.071 119.950 -0.397 0.000 2.065 151 F HA -0.303 4.224 4.527 -0.000 0.000 0.298 151 F C 2.494 177.985 175.800 -0.514 0.000 1.112 151 F CA 2.220 59.850 58.000 -0.617 0.000 1.212 151 F CB -1.573 37.073 39.000 -0.590 0.000 0.975 151 F HN -0.251 nan 8.300 nan 0.000 0.476 152 V N 0.213 119.862 119.914 -0.441 0.000 2.231 152 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 152 V C 2.463 178.454 176.094 -0.173 0.000 1.054 152 V CA 2.297 64.361 62.300 -0.394 0.000 1.015 152 V CB -0.807 30.773 31.823 -0.405 0.000 0.638 152 V HN 0.254 nan 8.190 nan 0.000 0.444 153 R N 0.236 120.647 120.500 -0.148 0.000 2.083 153 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 153 R C 2.408 178.652 176.300 -0.093 0.000 1.137 153 R CA 1.549 57.606 56.100 -0.072 0.000 0.951 153 R CB -0.786 29.508 30.300 -0.010 0.000 0.851 153 R HN 0.548 nan 8.270 nan 0.000 0.434 154 A N 0.520 123.191 122.820 -0.249 0.000 2.139 154 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 154 A C 1.290 178.762 177.584 -0.186 0.000 1.159 154 A CA 1.559 53.421 52.037 -0.292 0.000 0.662 154 A CB -0.603 18.019 19.000 -0.630 0.000 0.796 154 A HN 0.369 nan 8.150 nan 0.000 0.463 155 H N -1.229 117.726 119.070 -0.192 0.000 2.551 155 H HA 0.275 4.831 4.556 -0.000 0.000 0.266 155 H C 1.270 176.551 175.328 -0.079 0.000 0.977 155 H CA 0.944 56.915 56.048 -0.129 0.000 1.163 155 H CB 0.106 29.793 29.762 -0.125 0.000 1.381 155 H HN 0.451 nan 8.280 nan 0.000 0.581 156 L N -0.650 120.591 121.223 0.029 0.000 2.766 156 L HA 0.206 4.546 4.340 -0.000 0.000 0.242 156 L C 0.538 177.410 176.870 0.004 0.000 1.136 156 L CA -0.024 54.828 54.840 0.020 0.000 0.933 156 L CB 0.471 42.544 42.059 0.024 0.000 1.241 156 L HN 0.128 nan 8.230 nan 0.000 0.522 157 E N 0.171 120.364 120.200 -0.011 0.000 2.397 157 E HA 0.163 4.513 4.350 -0.000 0.000 0.254 157 E C 0.041 176.637 176.600 -0.006 0.000 1.231 157 E CA -0.062 56.335 56.400 -0.004 0.000 0.954 157 E CB 1.292 30.991 29.700 -0.002 0.000 1.024 157 E HN 0.006 nan 8.360 nan 0.000 0.481 158 S N -0.656 115.045 115.700 0.001 0.000 2.638 158 S HA 0.405 4.875 4.470 -0.000 0.000 0.256 158 S C 0.770 175.370 174.600 0.001 0.000 1.089 158 S CA 0.225 58.425 58.200 0.001 0.000 1.020 158 S CB 0.694 63.898 63.200 0.005 0.000 1.252 158 S HN 0.519 nan 8.310 nan 0.000 0.542 159 A N -0.586 122.236 122.820 0.003 0.000 2.239 159 A HA 0.528 4.848 4.320 -0.000 0.000 0.209 159 A C 0.921 178.510 177.584 0.009 0.000 1.171 159 A CA 0.961 53.000 52.037 0.004 0.000 0.768 159 A CB -1.205 17.797 19.000 0.003 0.000 0.790 159 A HN 1.273 nan 8.150 nan 0.000 0.478 160 G N 0.000 108.808 108.800 0.013 0.000 5.446 160 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 160 G CA 0.000 45.111 45.100 0.019 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925