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 1sge_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.302 61.300 0.003 0.000 1.566 16 I CB 0.000 38.017 38.000 0.028 0.000 1.214 17 S N 4.563 120.235 115.700 -0.046 0.000 2.740 17 S HA 0.811 5.282 4.470 0.001 0.000 0.300 17 S C 0.068 174.596 174.600 -0.120 0.000 1.147 17 S CA -0.262 57.900 58.200 -0.064 0.000 0.871 17 S CB 1.477 64.638 63.200 -0.065 0.000 1.173 17 S HN 1.024 nan 8.310 nan 0.000 0.510 18 G N -0.307 108.397 108.800 -0.159 0.000 2.265 18 G HA2 0.487 4.448 3.960 0.001 0.000 0.240 18 G HA3 0.487 4.448 3.960 0.001 0.000 0.240 18 G C 0.756 175.532 174.900 -0.206 0.000 1.270 18 G CA 0.401 45.345 45.100 -0.260 0.000 0.901 18 G HN 1.885 nan 8.290 nan 0.000 0.507 30 A N 0.811 123.577 122.820 -0.091 0.000 2.445 30 A HA 0.606 4.927 4.320 0.001 0.000 0.242 30 A C 0.346 177.827 177.584 -0.171 0.000 1.075 30 A CA -0.014 51.916 52.037 -0.177 0.000 0.777 30 A CB -0.089 18.802 19.000 -0.182 0.000 1.013 30 A HN 0.493 nan 8.150 nan 0.000 0.493 31 I N -1.404 119.023 120.570 -0.239 0.000 2.647 31 I HA 0.721 4.892 4.170 0.001 0.000 0.295 31 I C -1.702 174.469 176.117 0.089 0.000 1.078 31 I CA -0.910 60.413 61.300 0.037 0.000 1.048 31 I CB 1.986 39.997 38.000 0.018 0.000 1.239 31 I HN 0.540 nan 8.210 nan 0.000 0.421 32 Y N 3.160 123.766 120.300 0.511 0.000 2.409 32 Y HA 0.638 5.190 4.550 0.003 0.000 0.343 32 Y C 0.604 176.593 175.900 0.148 0.000 0.973 32 Y CA -0.467 57.833 58.100 0.334 0.000 1.064 32 Y CB 2.291 40.882 38.460 0.219 0.000 1.207 32 Y HN 0.823 nan 8.280 nan 0.000 0.452 33 S N 0.434 116.070 115.700 -0.107 0.000 2.753 33 S HA 0.713 5.184 4.470 0.001 0.000 0.302 33 S C 0.034 174.604 174.600 -0.049 0.000 1.104 33 S CA -0.515 57.362 58.200 -0.539 0.000 0.968 33 S CB 0.823 63.360 63.200 -1.105 0.000 1.278 33 S HN 0.668 nan 8.310 nan 0.000 0.549 40 G N 0.890 109.706 108.800 0.027 0.000 2.578 40 G HA2 0.620 4.581 3.960 0.001 0.000 0.302 40 G HA3 0.620 4.581 3.960 0.001 0.000 0.302 40 G C -2.057 172.898 174.900 0.092 0.000 1.243 40 G CA -0.629 44.511 45.100 0.066 0.000 0.843 40 G HN 0.484 nan 8.290 nan 0.000 0.486 41 R N -1.047 119.478 120.500 0.042 0.000 2.599 41 R HA 0.720 5.061 4.340 0.001 0.000 0.295 41 R C -0.909 175.367 176.300 -0.039 0.000 0.963 41 R CA -0.386 55.660 56.100 -0.090 0.000 0.883 41 R CB 1.493 31.629 30.300 -0.273 0.000 1.171 41 R HN 0.646 nan 8.270 nan 0.000 0.450 42 c N 0.531 119.119 118.600 -0.020 0.000 3.205 42 c HA 0.680 5.251 4.570 0.001 0.000 0.372 42 c C -0.566 173.452 174.090 -0.119 0.000 1.892 42 c CA -0.516 55.793 56.329 -0.032 0.000 1.516 42 c CB 2.340 44.852 42.510 0.005 0.000 2.371 42 c HN 0.856 nan 8.230 nan 0.000 0.468 43 S N 0.310 115.929 115.700 -0.134 0.000 2.513 43 S HA 0.575 5.046 4.470 0.001 0.000 0.299 43 S C -0.899 173.565 174.600 -0.226 0.000 1.087 43 S CA -0.346 57.756 58.200 -0.163 0.000 1.012 43 S CB 1.295 64.430 63.200 -0.108 0.000 1.044 43 S HN 0.582 nan 8.310 nan 0.000 0.485 44 L N 3.144 124.184 121.223 -0.305 0.000 2.410 44 L HA 0.381 4.722 4.340 0.001 0.000 0.273 44 L C 1.283 177.988 176.870 -0.275 0.000 1.152 44 L CA 0.251 54.851 54.840 -0.401 0.000 0.855 44 L CB 0.419 42.172 42.059 -0.510 0.000 1.129 44 L HN 0.892 nan 8.230 nan 0.000 0.463 45 G N 4.567 113.252 108.800 -0.191 0.000 2.624 45 G HA2 0.033 3.994 3.960 0.001 0.000 0.216 45 G HA3 0.033 3.994 3.960 0.001 0.000 0.216 45 G C -0.273 174.265 174.900 -0.603 0.000 1.274 45 G CA 0.101 45.010 45.100 -0.320 0.000 0.856 45 G HN 0.453 nan 8.290 nan 0.000 0.555 46 F N -0.279 119.707 119.950 0.060 0.000 2.588 46 F HA 0.470 4.998 4.527 0.002 0.000 0.310 46 F C -0.088 175.786 175.800 0.123 0.000 1.082 46 F CA -1.166 56.856 58.000 0.036 0.000 0.929 46 F CB 1.713 40.722 39.000 0.015 0.000 1.254 46 F HN -0.056 nan 8.300 nan 0.000 0.455 47 N N -0.138 118.730 118.700 0.281 0.000 2.364 47 N HA 0.093 4.834 4.740 0.001 0.000 0.264 47 N C 0.978 176.703 175.510 0.359 0.000 1.263 47 N CA 0.282 53.564 53.050 0.386 0.000 0.959 47 N CB 0.887 39.545 38.487 0.285 0.000 1.204 47 N HN 0.636 nan 8.380 nan 0.000 0.550 48 S N -1.675 113.945 115.700 -0.132 0.000 2.626 48 S HA -0.062 4.408 4.470 0.001 0.000 0.245 48 S C 0.449 174.939 174.600 -0.184 0.000 0.973 48 S CA 0.432 58.551 58.200 -0.136 0.000 0.959 48 S CB -0.663 62.515 63.200 -0.038 0.000 0.762 48 S HN 0.414 nan 8.310 nan 0.000 0.539 49 T N 2.311 116.720 114.554 -0.241 0.000 2.767 49 T HA 0.464 4.815 4.350 0.001 0.000 0.284 49 T C -0.907 173.544 174.700 -0.415 0.000 0.973 49 T CA -0.352 61.599 62.100 -0.248 0.000 0.996 49 T CB 0.388 69.150 68.868 -0.176 0.000 0.927 49 T HN 0.241 nan 8.240 nan 0.000 0.456 50 Y N 2.380 122.566 120.300 -0.189 0.000 2.323 50 Y HA 0.570 5.121 4.550 0.001 0.000 0.331 50 Y C -0.175 175.725 175.900 -0.000 0.000 1.092 50 Y CA -0.544 57.564 58.100 0.014 0.000 1.150 50 Y CB 0.946 39.415 38.460 0.015 0.000 1.200 50 Y HN 0.612 nan 8.280 nan 0.000 0.472 51 Y N 1.682 122.258 120.300 0.460 0.000 2.715 51 Y HA 0.624 5.175 4.550 0.002 0.000 0.331 51 Y C -0.960 175.111 175.900 0.285 0.000 1.197 51 Y CA -1.710 56.500 58.100 0.184 0.000 1.079 51 Y CB 1.715 40.166 38.460 -0.017 0.000 1.298 51 Y HN 0.418 nan 8.280 nan 0.000 0.477 52 F N -0.794 119.214 119.950 0.098 0.000 2.588 52 F HA 0.826 5.354 4.527 0.000 0.000 0.310 52 F C -1.952 173.833 175.800 -0.024 0.000 1.082 52 F CA -1.505 56.531 58.000 0.059 0.000 0.929 52 F CB 0.856 39.817 39.000 -0.065 0.000 1.254 52 F HN 0.181 nan 8.300 nan 0.000 0.455 53 L N 2.234 123.636 121.223 0.297 0.000 2.357 53 L HA 0.751 5.091 4.340 0.001 0.000 0.273 53 L C 0.267 177.263 176.870 0.210 0.000 1.080 53 L CA -0.406 54.549 54.840 0.192 0.000 0.803 53 L CB 1.734 43.946 42.059 0.255 0.000 1.174 53 L HN 1.015 nan 8.230 nan 0.000 0.443 54 T N 0.712 115.323 114.554 0.094 0.000 2.647 54 T HA 0.683 5.034 4.350 0.001 0.000 0.295 54 T C -1.070 173.631 174.700 0.001 0.000 1.126 54 T CA -0.133 61.971 62.100 0.007 0.000 1.040 54 T CB 1.440 70.238 68.868 -0.118 0.000 1.472 54 T HN 0.657 nan 8.240 nan 0.000 0.500 55 A N 0.053 122.806 122.820 -0.112 0.000 2.407 55 A HA 0.562 4.883 4.320 0.001 0.000 0.248 55 A C 1.540 179.009 177.584 -0.192 0.000 1.082 55 A CA 0.373 52.311 52.037 -0.165 0.000 0.785 55 A CB -0.163 18.532 19.000 -0.508 0.000 1.020 55 A HN 1.070 nan 8.150 nan 0.000 0.489 56 G N 0.488 109.245 108.800 -0.070 0.000 2.408 56 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 56 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 56 G C 1.238 176.048 174.900 -0.150 0.000 1.150 56 G CA 1.157 46.257 45.100 0.001 0.000 0.776 56 G HN 1.042 nan 8.290 nan 0.000 0.542 57 H N -0.645 118.124 119.070 -0.502 0.000 2.518 57 H HA 0.009 4.566 4.556 0.002 0.000 0.289 57 H C 2.011 177.170 175.328 -0.283 0.000 1.051 57 H CA 1.168 56.727 56.048 -0.814 0.000 1.280 57 H CB -0.762 28.161 29.762 -1.399 0.000 1.380 57 H HN 0.323 nan 8.280 nan 0.000 0.566 58 c N 1.385 119.709 118.600 -0.460 0.000 2.524 58 c HA -0.022 4.548 4.570 0.001 0.000 0.284 58 c C 3.009 177.243 174.090 0.240 0.000 1.346 58 c CA 1.154 57.434 56.329 -0.081 0.000 1.739 58 c CB -0.432 42.014 42.510 -0.106 0.000 2.119 58 c HN 0.814 nan 8.230 nan 0.000 0.501 59 T N -0.801 113.841 114.554 0.146 0.000 2.995 59 T HA -0.084 4.267 4.350 0.001 0.000 0.269 59 T C 0.446 175.260 174.700 0.189 0.000 1.091 59 T CA 0.899 63.158 62.100 0.266 0.000 1.128 59 T CB -0.353 68.584 68.868 0.115 0.000 0.891 59 T HN 0.514 nan 8.240 nan 0.000 0.492 63 A N 0.148 122.993 122.820 0.042 0.000 2.325 63 A HA 0.850 5.171 4.320 0.001 0.000 0.333 63 A C 1.026 178.586 177.584 -0.040 0.000 1.155 63 A CA 0.532 52.532 52.037 -0.062 0.000 0.814 63 A CB 1.410 20.368 19.000 -0.071 0.000 1.206 63 A HN 0.745 nan 8.150 nan 0.000 0.482 64 T N -1.502 112.972 114.554 -0.134 0.000 3.286 64 T HA 0.208 4.559 4.350 0.001 0.000 0.237 64 T C 0.704 175.305 174.700 -0.164 0.000 0.969 64 T CA 1.010 63.058 62.100 -0.086 0.000 1.298 64 T CB -0.439 68.392 68.868 -0.061 0.000 1.053 64 T HN 0.516 nan 8.240 nan 0.000 0.402 65 T N 1.852 116.205 114.554 -0.336 0.000 2.875 65 T HA 0.536 4.887 4.350 0.001 0.000 0.284 65 T C -1.523 172.661 174.700 -0.859 0.000 0.995 65 T CA -0.461 61.310 62.100 -0.548 0.000 1.060 65 T CB 0.779 69.191 68.868 -0.760 0.000 0.967 65 T HN 0.418 nan 8.240 nan 0.000 0.476 66 W N 1.637 122.645 121.300 -0.486 0.000 2.632 66 W HA 0.608 5.270 4.660 0.003 0.000 0.328 66 W C -0.748 175.605 176.519 -0.277 0.000 1.044 66 W CA -0.739 56.501 57.345 -0.176 0.000 1.225 66 W CB 1.180 30.692 29.460 0.086 0.000 1.396 66 W HN 0.487 nan 8.180 nan 0.000 0.499 67 W N 1.362 122.868 121.300 0.343 0.000 2.799 67 W HA 0.708 5.367 4.660 -0.003 0.000 0.349 67 W C -0.021 176.704 176.519 0.343 0.000 1.100 67 W CA -1.514 55.991 57.345 0.266 0.000 1.174 67 W CB 1.399 30.942 29.460 0.137 0.000 1.427 67 W HN 0.415 nan 8.180 nan 0.000 0.547 79 S N -0.923 114.101 115.700 -1.127 0.000 2.419 79 S HA -0.029 4.441 4.470 0.001 0.000 0.233 79 S C 1.626 175.891 174.600 -0.557 0.000 1.016 79 S CA 0.941 58.509 58.200 -1.054 0.000 0.974 79 S CB -0.550 62.308 63.200 -0.569 0.000 0.786 79 S HN 0.893 nan 8.310 nan 0.000 0.492 80 A N 0.906 123.485 122.820 -0.402 0.000 2.239 80 A HA 0.293 4.614 4.320 0.001 0.000 0.209 80 A C 1.047 178.397 177.584 -0.391 0.000 1.171 80 A CA 0.198 52.050 52.037 -0.308 0.000 0.768 80 A CB -0.510 18.372 19.000 -0.197 0.000 0.790 80 A HN 0.314 nan 8.150 nan 0.000 0.478 81 R N -1.271 118.917 120.500 -0.519 0.000 3.416 81 R HA -0.149 4.192 4.340 0.001 0.000 0.263 81 R C 1.077 177.121 176.300 -0.427 0.000 1.053 81 R CA 1.273 56.847 56.100 -0.877 0.000 0.705 81 R CB -2.860 26.561 30.300 -1.465 0.000 1.124 81 R HN 0.795 nan 8.270 nan 0.000 0.444 82 T N -6.971 107.517 114.554 -0.109 0.000 3.040 82 T HA 0.117 4.467 4.350 0.001 0.000 0.252 82 T C 0.774 175.590 174.700 0.193 0.000 1.064 82 T CA 0.594 62.715 62.100 0.035 0.000 1.110 82 T CB 0.497 69.361 68.868 -0.007 0.000 0.921 82 T HN 0.129 nan 8.240 nan 0.000 0.480 83 T N 2.965 117.671 114.554 0.253 0.000 2.753 83 T HA 0.597 4.947 4.350 0.001 0.000 0.297 83 T C -0.357 174.564 174.700 0.369 0.000 0.981 83 T CA -0.465 61.790 62.100 0.258 0.000 0.956 83 T CB 1.453 70.428 68.868 0.178 0.000 0.936 83 T HN 0.092 nan 8.240 nan 0.000 0.463 84 V N 5.468 125.532 119.914 0.249 0.000 2.583 84 V HA 0.258 4.379 4.120 0.001 0.000 0.287 84 V C 1.019 177.169 176.094 0.092 0.000 1.051 84 V CA -0.050 62.273 62.300 0.039 0.000 1.010 84 V CB 1.228 33.032 31.823 -0.033 0.000 0.988 84 V HN 0.835 nan 8.190 nan 0.000 0.478 85 L N 3.137 124.406 121.223 0.076 0.000 2.356 85 L HA 0.570 4.910 4.340 0.001 0.000 0.193 85 L C 1.093 178.055 176.870 0.154 0.000 1.087 85 L CA 1.079 56.048 54.840 0.215 0.000 0.817 85 L CB 0.017 42.264 42.059 0.313 0.000 1.035 85 L HN 0.843 nan 8.230 nan 0.000 0.482 86 G N -0.938 107.886 108.800 0.039 0.000 2.348 86 G HA2 0.373 4.334 3.960 0.001 0.000 0.296 86 G HA3 0.373 4.334 3.960 0.001 0.000 0.296 86 G C -1.428 173.447 174.900 -0.041 0.000 1.258 86 G CA 0.098 45.179 45.100 -0.031 0.000 0.868 86 G HN 0.015 nan 8.290 nan 0.000 0.488 87 T N -1.976 112.544 114.554 -0.056 0.000 2.893 87 T HA 0.625 4.976 4.350 0.001 0.000 0.291 87 T C -0.064 174.629 174.700 -0.012 0.000 1.028 87 T CA -0.375 61.717 62.100 -0.014 0.000 0.995 87 T CB 1.541 70.381 68.868 -0.047 0.000 1.051 87 T HN 0.659 nan 8.240 nan 0.000 0.470 88 T N 2.763 117.366 114.554 0.082 0.000 2.871 88 T HA 0.135 4.486 4.350 0.001 0.000 0.296 88 T C 1.068 175.753 174.700 -0.027 0.000 0.998 88 T CA -0.151 61.968 62.100 0.032 0.000 1.162 88 T CB 0.373 69.325 68.868 0.140 0.000 0.947 88 T HN 0.731 nan 8.240 nan 0.000 0.536 89 S N 1.595 117.242 115.700 -0.088 0.000 2.505 89 S HA 0.414 4.885 4.470 0.001 0.000 0.216 89 S C 0.938 175.464 174.600 -0.124 0.000 1.018 89 S CA -0.099 58.054 58.200 -0.079 0.000 0.911 89 S CB 0.648 63.818 63.200 -0.049 0.000 0.818 89 S HN 1.002 nan 8.310 nan 0.000 0.497 90 G N 0.208 108.909 108.800 -0.164 0.000 2.702 90 G HA2 0.559 4.520 3.960 0.001 0.000 0.296 90 G HA3 0.559 4.520 3.960 0.001 0.000 0.296 90 G C -1.213 173.711 174.900 0.039 0.000 1.463 90 G CA -0.252 44.802 45.100 -0.078 0.000 0.890 90 G HN 0.093 nan 8.290 nan 0.000 0.534 100 N N -1.496 117.056 118.700 -0.246 0.000 1.980 100 N HA -0.119 4.622 4.740 0.001 0.000 0.214 100 N C 0.289 175.831 175.510 0.053 0.000 0.464 100 N CA 1.878 54.943 53.050 0.025 0.000 4.270 100 N CB -1.448 37.084 38.487 0.076 0.000 0.738 100 N HN 0.592 nan 8.380 nan 0.000 0.226 101 N N 1.411 120.096 118.700 -0.025 0.000 2.725 101 N HA 0.428 5.169 4.740 0.001 0.000 0.312 101 N C -1.025 174.527 175.510 0.070 0.000 1.295 101 N CA -0.104 52.936 53.050 -0.016 0.000 0.914 101 N CB 0.887 39.206 38.487 -0.279 0.000 1.177 101 N HN 0.281 nan 8.380 nan 0.000 0.601 102 D N -0.185 120.279 120.400 0.106 0.000 2.668 102 D HA 0.197 4.838 4.640 0.001 0.000 0.247 102 D C -1.742 174.696 176.300 0.230 0.000 1.268 102 D CA -0.217 53.948 54.000 0.274 0.000 0.842 102 D CB -0.334 40.725 40.800 0.432 0.000 1.399 102 D HN 0.453 nan 8.370 nan 0.000 0.530 103 Y N -0.701 119.721 120.300 0.204 0.000 2.581 103 Y HA 0.863 5.414 4.550 0.001 0.000 0.337 103 Y C -0.416 175.594 175.900 0.184 0.000 1.108 103 Y CA -1.325 56.874 58.100 0.165 0.000 1.033 103 Y CB 1.202 39.762 38.460 0.167 0.000 1.318 103 Y HN 0.103 nan 8.280 nan 0.000 0.459 104 G N 1.508 110.541 108.800 0.390 0.000 2.692 104 G HA2 0.655 4.616 3.960 0.001 0.000 0.291 104 G HA3 0.655 4.616 3.960 0.001 0.000 0.291 104 G C -2.369 172.565 174.900 0.055 0.000 1.423 104 G CA -1.001 44.234 45.100 0.225 0.000 0.843 104 G HN 1.053 nan 8.290 nan 0.000 0.486 105 I N -0.032 120.411 120.570 -0.212 0.000 2.769 105 I HA 0.724 4.895 4.170 0.001 0.000 0.298 105 I C -1.296 174.535 176.117 -0.476 0.000 1.128 105 I CA -1.054 60.002 61.300 -0.407 0.000 1.031 105 I CB 2.357 39.932 38.000 -0.707 0.000 1.235 105 I HN 0.348 nan 8.210 nan 0.000 0.423 106 V N 6.585 126.085 119.914 -0.691 0.000 2.588 106 V HA 0.502 4.623 4.120 0.001 0.000 0.304 106 V C -0.218 175.589 176.094 -0.477 0.000 1.042 106 V CA -0.694 61.154 62.300 -0.752 0.000 0.877 106 V CB 1.825 32.698 31.823 -1.583 0.000 0.996 106 V HN 0.706 nan 8.190 nan 0.000 0.425 107 R N 2.959 123.323 120.500 -0.227 0.000 2.297 107 R HA 0.379 4.720 4.340 0.001 0.000 0.308 107 R C -1.278 174.893 176.300 -0.214 0.000 1.029 107 R CA -0.478 55.477 56.100 -0.241 0.000 0.929 107 R CB 0.582 30.770 30.300 -0.187 0.000 1.046 107 R HN 0.644 nan 8.270 nan 0.000 0.461 108 Y N 2.217 122.430 120.300 -0.146 0.000 2.442 108 Y HA -0.012 4.539 4.550 0.000 0.000 0.330 108 Y C 1.543 177.413 175.900 -0.049 0.000 1.129 108 Y CA 0.847 58.936 58.100 -0.019 0.000 1.365 108 Y CB 1.610 40.099 38.460 0.048 0.000 1.233 108 Y HN 0.730 nan 8.280 nan 0.000 0.529 109 T N -1.851 112.796 114.554 0.155 0.000 2.959 109 T HA 0.113 4.463 4.350 0.001 0.000 0.254 109 T C 0.326 175.073 174.700 0.078 0.000 1.003 109 T CA -0.390 61.750 62.100 0.066 0.000 0.950 109 T CB -0.262 68.614 68.868 0.013 0.000 1.090 109 T HN 0.536 nan 8.240 nan 0.000 0.503 110 N N 2.389 121.172 118.700 0.138 0.000 2.420 110 N HA 0.190 4.931 4.740 0.001 0.000 0.262 110 N C 1.314 176.849 175.510 0.042 0.000 1.144 110 N CA 0.284 53.395 53.050 0.103 0.000 0.952 110 N CB 1.048 39.629 38.487 0.157 0.000 1.081 110 N HN 0.337 nan 8.380 nan 0.000 0.480 111 T N -1.179 113.379 114.554 0.006 0.000 3.067 111 T HA -0.074 4.277 4.350 0.001 0.000 0.257 111 T C 1.527 176.187 174.700 -0.066 0.000 1.105 111 T CA 1.182 63.260 62.100 -0.037 0.000 1.104 111 T CB -0.156 68.698 68.868 -0.023 0.000 0.925 111 T HN 0.572 nan 8.240 nan 0.000 0.498 112 T N -0.985 113.543 114.554 -0.043 0.000 2.990 112 T HA 0.399 4.750 4.350 0.001 0.000 0.250 112 T C 0.698 175.361 174.700 -0.062 0.000 1.041 112 T CA -0.564 61.505 62.100 -0.051 0.000 1.010 112 T CB -0.469 68.385 68.868 -0.023 0.000 1.003 112 T HN 0.460 nan 8.240 nan 0.000 0.499 113 I N 4.431 124.971 120.570 -0.051 0.000 2.710 113 I HA 0.221 4.392 4.170 0.001 0.000 0.286 113 I C -2.105 173.942 176.117 -0.116 0.000 1.181 113 I CA -2.417 58.857 61.300 -0.044 0.000 1.430 113 I CB 0.976 38.989 38.000 0.022 0.000 1.367 113 I HN 0.044 nan 8.210 nan 0.000 0.577 114 P HA 0.105 nan 4.420 nan 0.000 0.271 114 P C -1.575 175.644 177.300 -0.135 0.000 1.216 114 P CA -0.093 62.940 63.100 -0.112 0.000 0.771 114 P CB 0.296 31.960 31.700 -0.061 0.000 0.864 115 K N 2.375 122.661 120.400 -0.192 0.000 2.459 115 K HA 0.225 4.546 4.320 0.001 0.000 0.218 115 K C -0.562 176.068 176.600 0.050 0.000 1.067 115 K CA -0.494 55.706 56.287 -0.145 0.000 1.045 115 K CB 0.350 32.612 32.500 -0.397 0.000 1.623 115 K HN 0.368 nan 8.250 nan 0.000 0.509 116 D N 0.956 121.375 120.400 0.031 0.000 2.424 116 D HA -0.002 4.639 4.640 0.001 0.000 0.244 116 D C 0.986 177.276 176.300 -0.017 0.000 1.134 116 D CA 0.165 54.187 54.000 0.037 0.000 0.881 116 D CB 1.321 42.119 40.800 -0.004 0.000 1.191 116 D HN 0.549 nan 8.370 nan 0.000 0.445 117 G N 1.322 110.069 108.800 -0.088 0.000 3.581 117 G HA2 0.264 4.224 3.960 0.001 0.000 0.255 117 G HA3 0.264 4.224 3.960 0.001 0.000 0.255 117 G C 0.415 175.210 174.900 -0.175 0.000 1.121 117 G CA -0.174 44.700 45.100 -0.377 0.000 1.739 117 G HN 0.508 nan 8.290 nan 0.000 0.646 118 T N -3.796 110.692 114.554 -0.110 0.000 2.804 118 T HA 0.613 4.964 4.350 0.001 0.000 0.290 118 T C -1.058 173.562 174.700 -0.133 0.000 1.099 118 T CA -0.795 61.242 62.100 -0.106 0.000 1.011 118 T CB 2.444 71.261 68.868 -0.086 0.000 1.291 118 T HN 0.013 nan 8.240 nan 0.000 0.523 119 V N 1.824 121.612 119.914 -0.209 0.000 2.325 119 V HA 0.655 4.776 4.120 0.001 0.000 0.280 119 V C 1.208 177.192 176.094 -0.183 0.000 1.016 119 V CA 0.536 62.671 62.300 -0.275 0.000 0.818 119 V CB -0.038 31.440 31.823 -0.575 0.000 1.019 119 V HN 1.598 nan 8.190 nan 0.000 0.434 120 G N 5.003 113.735 108.800 -0.112 0.000 2.574 120 G HA2 -0.204 3.757 3.960 0.001 0.000 0.286 120 G HA3 -0.204 3.757 3.960 0.001 0.000 0.286 120 G C 0.997 175.864 174.900 -0.057 0.000 1.212 120 G CA 0.357 45.420 45.100 -0.062 0.000 0.979 120 G HN 1.329 nan 8.290 nan 0.000 0.557 121 G N -0.084 108.694 108.800 -0.035 0.000 2.813 121 G HA2 0.331 4.292 3.960 0.001 0.000 0.209 121 G HA3 0.331 4.292 3.960 0.001 0.000 0.209 121 G C 0.857 175.732 174.900 -0.043 0.000 1.150 121 G CA 1.341 46.422 45.100 -0.032 0.000 0.785 121 G HN 0.869 nan 8.290 nan 0.000 0.535 122 Q N 1.438 121.196 119.800 -0.071 0.000 2.262 122 Q HA 0.220 4.560 4.340 0.001 0.000 0.272 122 Q C -0.408 175.527 176.000 -0.108 0.000 1.076 122 Q CA -0.255 55.497 55.803 -0.086 0.000 0.905 122 Q CB 0.419 29.090 28.738 -0.112 0.000 1.182 122 Q HN 0.311 nan 8.270 nan 0.000 0.390 123 D N 3.123 123.489 120.400 -0.057 0.000 2.382 123 D HA 0.207 4.848 4.640 0.001 0.000 0.245 123 D C -0.585 175.679 176.300 -0.060 0.000 1.120 123 D CA -0.204 53.764 54.000 -0.053 0.000 0.890 123 D CB 0.579 41.365 40.800 -0.023 0.000 1.201 123 D HN 0.482 nan 8.370 nan 0.000 0.433 124 I N 3.393 123.923 120.570 -0.067 0.000 2.418 124 I HA 0.141 4.312 4.170 0.001 0.000 0.287 124 I C 1.006 177.084 176.117 -0.065 0.000 1.008 124 I CA -0.352 60.910 61.300 -0.063 0.000 1.104 124 I CB 1.274 39.238 38.000 -0.060 0.000 1.264 124 I HN 0.693 nan 8.210 nan 0.000 0.438 125 T N 0.584 115.109 114.554 -0.048 0.000 2.975 125 T HA 0.247 4.598 4.350 0.001 0.000 0.257 125 T C 0.498 175.173 174.700 -0.041 0.000 1.003 125 T CA 0.180 62.261 62.100 -0.032 0.000 0.932 125 T CB 0.333 69.195 68.868 -0.010 0.000 1.087 125 T HN 0.617 nan 8.240 nan 0.000 0.512 126 S N -0.060 115.600 115.700 -0.066 0.000 2.636 126 S HA 0.821 5.292 4.470 0.001 0.000 0.268 126 S C -1.278 173.250 174.600 -0.120 0.000 1.159 126 S CA -0.657 57.499 58.200 -0.074 0.000 0.815 126 S CB 1.213 64.387 63.200 -0.044 0.000 1.130 126 S HN 0.825 nan 8.310 nan 0.000 0.471 127 A N 0.098 122.846 122.820 -0.119 0.000 2.354 127 A HA 1.044 5.365 4.320 0.001 0.000 0.321 127 A C -0.077 177.456 177.584 -0.085 0.000 1.125 127 A CA -0.484 51.466 52.037 -0.146 0.000 0.799 127 A CB 1.157 20.054 19.000 -0.172 0.000 1.293 127 A HN 2.152 nan 8.150 nan 0.000 0.452 128 A N 1.005 123.784 122.820 -0.068 0.000 2.609 128 A HA 0.712 5.033 4.320 0.001 0.000 0.291 128 A C -1.124 176.444 177.584 -0.026 0.000 1.096 128 A CA -0.840 51.173 52.037 -0.038 0.000 0.684 128 A CB 0.988 19.972 19.000 -0.027 0.000 1.282 128 A HN 0.723 nan 8.150 nan 0.000 0.412 129 N N 0.681 119.372 118.700 -0.015 0.000 2.498 129 N HA 0.533 5.274 4.740 0.001 0.000 0.287 129 N C 0.217 175.727 175.510 0.001 0.000 1.097 129 N CA 0.247 53.296 53.050 -0.002 0.000 0.973 129 N CB 1.781 40.270 38.487 0.003 0.000 1.153 129 N HN 0.908 nan 8.380 nan 0.000 0.472 130 A N 1.115 123.941 122.820 0.010 0.000 2.425 130 A HA 0.441 4.761 4.320 0.001 0.000 0.242 130 A C 0.505 178.093 177.584 0.007 0.000 1.077 130 A CA 0.027 52.067 52.037 0.004 0.000 0.781 130 A CB -0.006 19.002 19.000 0.014 0.000 1.020 130 A HN 0.707 nan 8.150 nan 0.000 0.494 131 T N -1.731 112.822 114.554 -0.002 0.000 2.903 131 T HA 0.536 4.887 4.350 0.001 0.000 0.299 131 T C -0.484 174.215 174.700 -0.001 0.000 1.093 131 T CA -0.764 61.337 62.100 0.002 0.000 1.002 131 T CB 0.838 69.704 68.868 -0.002 0.000 1.127 131 T HN 0.652 nan 8.240 nan 0.000 0.488 132 V N 2.194 122.111 119.914 0.005 0.000 2.599 132 V HA 0.428 4.549 4.120 0.001 0.000 0.300 132 V C 1.777 177.868 176.094 -0.005 0.000 1.034 132 V CA 1.640 63.942 62.300 0.003 0.000 1.115 132 V CB 0.033 31.861 31.823 0.009 0.000 0.934 132 V HN 1.594 nan 8.190 nan 0.000 0.485 133 G N 4.122 112.915 108.800 -0.012 0.000 2.175 133 G HA2 -0.272 3.689 3.960 0.001 0.000 0.244 133 G HA3 -0.272 3.689 3.960 0.001 0.000 0.244 133 G C 0.254 175.139 174.900 -0.024 0.000 0.982 133 G CA 0.215 45.305 45.100 -0.016 0.000 0.641 133 G HN 0.656 nan 8.290 nan 0.000 0.527 134 M N 1.724 121.306 119.600 -0.029 0.000 2.238 134 M HA 0.557 5.038 4.480 0.001 0.000 0.350 134 M C 0.805 177.070 176.300 -0.057 0.000 1.321 134 M CA 0.343 55.620 55.300 -0.039 0.000 1.097 134 M CB 0.606 33.182 32.600 -0.041 0.000 1.713 134 M HN 0.671 nan 8.290 nan 0.000 0.455 135 A N 5.885 128.670 122.820 -0.059 0.000 2.354 135 A HA 0.560 4.881 4.320 0.001 0.000 0.281 135 A C -0.507 177.009 177.584 -0.113 0.000 1.174 135 A CA -0.576 51.415 52.037 -0.076 0.000 0.828 135 A CB -0.083 18.881 19.000 -0.061 0.000 1.099 135 A HN 0.843 nan 8.150 nan 0.000 0.516 136 V N 0.224 120.045 119.914 -0.155 0.000 3.141 136 V HA 0.957 5.078 4.120 0.001 0.000 0.312 136 V C -0.255 175.660 176.094 -0.299 0.000 1.157 136 V CA -0.588 61.569 62.300 -0.240 0.000 1.041 136 V CB 1.756 33.418 31.823 -0.268 0.000 1.071 136 V HN 0.740 nan 8.190 nan 0.000 0.441 137 T N 1.894 116.159 114.554 -0.482 0.000 2.912 137 T HA 0.643 4.994 4.350 0.001 0.000 0.299 137 T C -0.760 173.681 174.700 -0.432 0.000 1.052 137 T CA -0.554 61.241 62.100 -0.509 0.000 0.996 137 T CB 1.917 70.229 68.868 -0.926 0.000 1.070 137 T HN 1.012 nan 8.240 nan 0.000 0.465 138 R N 1.508 121.940 120.500 -0.114 0.000 2.711 138 R HA 0.736 5.077 4.340 0.001 0.000 0.284 138 R C -0.950 175.452 176.300 0.170 0.000 0.968 138 R CA -0.902 55.252 56.100 0.090 0.000 0.924 138 R CB 1.534 31.971 30.300 0.228 0.000 1.162 138 R HN 0.628 nan 8.270 nan 0.000 0.465 139 R N 1.787 122.410 120.500 0.204 0.000 2.628 139 R HA 0.568 4.909 4.340 0.001 0.000 0.288 139 R C -1.458 174.894 176.300 0.088 0.000 0.980 139 R CA -0.557 55.634 56.100 0.153 0.000 0.891 139 R CB 2.169 32.552 30.300 0.139 0.000 1.188 139 R HN 0.825 nan 8.270 nan 0.000 0.450 140 G N -0.108 108.737 108.800 0.075 0.000 2.690 140 G HA2 0.203 4.164 3.960 0.001 0.000 0.291 140 G HA3 0.203 4.164 3.960 0.001 0.000 0.291 140 G C 0.182 175.091 174.900 0.015 0.000 1.403 140 G CA -0.266 44.852 45.100 0.029 0.000 0.864 140 G HN 0.586 nan 8.290 nan 0.000 0.480 141 S N -1.027 114.662 115.700 -0.019 0.000 2.481 141 S HA -0.040 4.431 4.470 0.001 0.000 0.231 141 S C 1.686 176.287 174.600 0.001 0.000 0.996 141 S CA 2.054 60.240 58.200 -0.023 0.000 0.942 141 S CB -0.064 63.094 63.200 -0.069 0.000 0.768 141 S HN 0.439 nan 8.310 nan 0.000 0.520 142 T N 1.831 116.390 114.554 0.009 0.000 2.988 142 T HA 0.146 4.497 4.350 0.001 0.000 0.240 142 T C 1.129 175.856 174.700 0.045 0.000 1.014 142 T CA 1.161 63.273 62.100 0.020 0.000 1.155 142 T CB -0.185 68.689 68.868 0.009 0.000 0.872 142 T HN 0.772 nan 8.240 nan 0.000 0.440 157 T N 1.734 116.312 114.554 0.039 0.000 2.767 157 T HA 0.683 5.034 4.350 0.001 0.000 0.288 157 T C -0.819 173.766 174.700 -0.191 0.000 0.963 157 T CA -0.013 62.091 62.100 0.008 0.000 1.019 157 T CB 0.459 69.320 68.868 -0.013 0.000 0.923 157 T HN 0.434 nan 8.240 nan 0.000 0.468 158 H N 0.773 119.848 119.070 0.008 0.000 2.961 158 H HA 0.540 5.097 4.556 0.001 0.000 0.371 158 H C -0.679 174.622 175.328 -0.044 0.000 1.190 158 H CA -0.717 55.326 56.048 -0.007 0.000 1.138 158 H CB 2.371 32.140 29.762 0.012 0.000 1.816 158 H HN 0.498 nan 8.280 nan 0.000 0.551 159 S N -0.095 115.639 115.700 0.057 0.000 2.638 159 S HA 0.833 5.304 4.470 0.001 0.000 0.302 159 S C 0.165 174.758 174.600 -0.012 0.000 1.096 159 S CA -0.164 58.018 58.200 -0.029 0.000 0.953 159 S CB 2.554 65.713 63.200 -0.069 0.000 1.107 159 S HN 0.938 nan 8.310 nan 0.000 0.503 160 G N 0.710 109.478 108.800 -0.053 0.000 2.393 160 G HA2 0.564 4.525 3.960 0.001 0.000 0.264 160 G HA3 0.564 4.525 3.960 0.001 0.000 0.264 160 G C -1.431 173.430 174.900 -0.065 0.000 1.221 160 G CA -0.003 45.074 45.100 -0.038 0.000 0.912 160 G HN 1.205 nan 8.290 nan 0.000 0.483 161 S N -1.666 114.000 115.700 -0.056 0.000 2.638 161 S HA 0.719 5.190 4.470 0.001 0.000 0.274 161 S C -0.956 173.609 174.600 -0.059 0.000 1.157 161 S CA -0.682 57.480 58.200 -0.063 0.000 0.826 161 S CB 1.598 64.770 63.200 -0.047 0.000 1.139 161 S HN 1.168 nan 8.310 nan 0.000 0.474 162 V N 2.334 122.214 119.914 -0.057 0.000 2.488 162 V HA 0.350 4.471 4.120 0.001 0.000 0.277 162 V C 1.552 177.634 176.094 -0.019 0.000 1.046 162 V CA 0.422 62.700 62.300 -0.037 0.000 0.986 162 V CB 0.591 32.395 31.823 -0.031 0.000 0.989 162 V HN 1.202 nan 8.190 nan 0.000 0.475 163 T N 0.844 115.390 114.554 -0.013 0.000 2.990 163 T HA 0.625 4.976 4.350 0.001 0.000 0.250 163 T C 0.356 175.064 174.700 0.014 0.000 1.041 163 T CA 0.482 62.579 62.100 -0.006 0.000 1.010 163 T CB 0.515 69.372 68.868 -0.019 0.000 1.003 163 T HN 1.124 nan 8.240 nan 0.000 0.499 164 A N 0.382 123.221 122.820 0.031 0.000 2.597 164 A HA 0.693 5.013 4.320 0.001 0.000 0.292 164 A C -1.853 175.781 177.584 0.083 0.000 1.057 164 A CA -1.006 51.065 52.037 0.057 0.000 0.674 164 A CB 0.682 19.725 19.000 0.072 0.000 1.278 164 A HN 0.303 nan 8.150 nan 0.000 0.416 165 L N 0.883 122.157 121.223 0.084 0.000 2.301 165 L HA 0.585 4.926 4.340 0.001 0.000 0.264 165 L C 1.050 177.982 176.870 0.103 0.000 1.016 165 L CA -0.895 54.003 54.840 0.097 0.000 0.821 165 L CB 1.513 43.614 42.059 0.070 0.000 1.346 165 L HN 1.006 nan 8.230 nan 0.000 0.429 166 N N 0.820 119.587 118.700 0.112 0.000 2.727 166 N HA -0.182 4.559 4.740 0.001 0.000 0.249 166 N C -0.422 175.153 175.510 0.108 0.000 1.048 166 N CA 0.420 53.533 53.050 0.106 0.000 0.714 166 N CB -0.059 38.475 38.487 0.079 0.000 0.959 166 N HN 0.768 nan 8.380 nan 0.000 0.544 167 A N 0.279 123.177 122.820 0.131 0.000 2.340 167 A HA 0.522 4.843 4.320 0.001 0.000 0.268 167 A C 0.385 177.963 177.584 -0.010 0.000 1.100 167 A CA 0.188 52.287 52.037 0.102 0.000 0.803 167 A CB 0.795 19.941 19.000 0.243 0.000 1.043 167 A HN 0.290 nan 8.150 nan 0.000 0.488 168 T N 1.620 116.120 114.554 -0.091 0.000 2.795 168 T HA 0.525 4.876 4.350 0.001 0.000 0.282 168 T C -0.461 173.976 174.700 -0.437 0.000 0.980 168 T CA -0.250 61.709 62.100 -0.235 0.000 1.012 168 T CB 1.013 69.807 68.868 -0.123 0.000 0.936 168 T HN 0.461 nan 8.240 nan 0.000 0.457 169 V N 3.977 123.511 119.914 -0.634 0.000 2.487 169 V HA 0.493 4.614 4.120 0.001 0.000 0.298 169 V C -0.146 175.454 176.094 -0.825 0.000 1.028 169 V CA -1.080 60.706 62.300 -0.856 0.000 0.860 169 V CB 1.658 32.771 31.823 -1.184 0.000 0.991 169 V HN 0.775 nan 8.190 nan 0.000 0.427 170 N N 3.005 121.326 118.700 -0.633 0.000 2.501 170 N HA 0.310 5.051 4.740 0.001 0.000 0.245 170 N C -0.215 175.068 175.510 -0.378 0.000 0.974 170 N CA -0.441 52.334 53.050 -0.458 0.000 0.941 170 N CB 0.864 39.187 38.487 -0.275 0.000 1.122 170 N HN 0.546 nan 8.380 nan 0.000 0.507 171 Y N 2.203 122.423 120.300 -0.133 0.000 2.490 171 Y HA 0.322 4.873 4.550 0.002 0.000 0.281 171 Y C 1.623 177.492 175.900 -0.051 0.000 1.174 171 Y CA 0.413 58.468 58.100 -0.075 0.000 1.295 171 Y CB -0.304 38.147 38.460 -0.016 0.000 1.062 171 Y HN 0.699 nan 8.280 nan 0.000 0.522 172 G N -1.172 107.659 108.800 0.051 0.000 2.663 172 G HA2 0.224 4.185 3.960 0.001 0.000 0.686 172 G HA3 0.224 4.185 3.960 0.001 0.000 0.686 172 G C 0.489 175.406 174.900 0.028 0.000 1.246 172 G CA -0.447 44.672 45.100 0.030 0.000 0.795 172 G HN 0.867 nan 8.290 nan 0.000 0.627 173 G N -0.746 108.060 108.800 0.011 0.000 2.361 173 G HA2 0.341 4.302 3.960 0.001 0.000 0.294 173 G HA3 0.341 4.302 3.960 0.001 0.000 0.294 173 G C 2.142 177.040 174.900 -0.003 0.000 1.004 173 G CA 1.326 46.431 45.100 0.009 0.000 0.870 173 G HN 3.124 nan 8.290 nan 0.000 0.510 174 G N -1.330 107.457 108.800 -0.022 0.000 2.176 174 G HA2 -0.228 3.733 3.960 0.001 0.000 0.253 174 G HA3 -0.228 3.733 3.960 0.001 0.000 0.253 174 G C 0.008 174.856 174.900 -0.087 0.000 0.979 174 G CA 0.434 45.508 45.100 -0.043 0.000 0.641 174 G HN 0.794 nan 8.290 nan 0.000 0.530 175 D N 1.193 121.549 120.400 -0.073 0.000 2.494 175 D HA 0.460 5.101 4.640 0.001 0.000 0.217 175 D C 0.261 176.451 176.300 -0.184 0.000 1.153 175 D CA 0.153 54.067 54.000 -0.143 0.000 0.954 175 D CB 1.314 42.142 40.800 0.047 0.000 1.034 175 D HN 0.199 nan 8.370 nan 0.000 0.518 176 V N 1.735 121.469 119.914 -0.299 0.000 2.555 176 V HA 0.445 4.566 4.120 0.001 0.000 0.302 176 V C 0.391 176.127 176.094 -0.598 0.000 1.038 176 V CA -0.999 61.025 62.300 -0.460 0.000 0.887 176 V CB 2.096 33.617 31.823 -0.503 0.000 0.991 176 V HN 0.284 nan 8.190 nan 0.000 0.434 177 V N 2.157 121.682 119.914 -0.649 0.000 2.628 177 V HA 0.752 4.873 4.120 0.001 0.000 0.306 177 V C -1.347 174.364 176.094 -0.638 0.000 1.045 177 V CA -0.640 61.375 62.300 -0.475 0.000 0.905 177 V CB 1.594 33.360 31.823 -0.096 0.000 0.997 177 V HN 0.663 nan 8.190 nan 0.000 0.436 178 Y N 1.713 121.976 120.300 -0.063 0.000 2.549 178 Y HA 0.785 5.336 4.550 0.001 0.000 0.339 178 Y C 1.255 177.162 175.900 0.011 0.000 1.053 178 Y CA -0.002 58.072 58.100 -0.043 0.000 1.105 178 Y CB 2.090 40.527 38.460 -0.039 0.000 1.258 178 Y HN 1.189 nan 8.280 nan 0.000 0.478 179 G N 1.022 109.935 108.800 0.188 0.000 2.143 179 G HA2 -0.223 3.738 3.960 0.001 0.000 0.248 179 G HA3 -0.223 3.738 3.960 0.001 0.000 0.248 179 G C -0.250 174.744 174.900 0.157 0.000 0.991 179 G CA -0.339 44.853 45.100 0.153 0.000 0.689 179 G HN 0.271 nan 8.290 nan 0.000 0.522 180 M N 0.097 119.789 119.600 0.154 0.000 2.250 180 M HA 0.464 4.945 4.480 0.001 0.000 0.344 180 M C 1.018 177.479 176.300 0.268 0.000 1.150 180 M CA -0.948 54.484 55.300 0.219 0.000 1.147 180 M CB 0.604 33.326 32.600 0.203 0.000 1.498 180 M HN 0.104 nan 8.290 nan 0.000 0.461 181 I N 2.211 122.967 120.570 0.310 0.000 2.352 181 I HA 0.271 4.442 4.170 0.001 0.000 0.290 181 I C 0.667 176.978 176.117 0.324 0.000 1.036 181 I CA -0.300 61.165 61.300 0.275 0.000 1.336 181 I CB 0.488 38.641 38.000 0.255 0.000 1.407 181 I HN 0.573 nan 8.210 nan 0.000 0.497 182 R N 5.085 125.701 120.500 0.194 0.000 2.486 182 R HA 0.639 4.980 4.340 0.001 0.000 0.286 182 R C -0.483 175.790 176.300 -0.045 0.000 0.999 182 R CA -0.193 55.878 56.100 -0.049 0.000 0.993 182 R CB 1.443 31.713 30.300 -0.049 0.000 1.084 182 R HN 0.834 nan 8.270 nan 0.000 0.487 183 T N -0.069 114.421 114.554 -0.108 0.000 2.787 183 T HA 0.353 4.704 4.350 0.001 0.000 0.297 183 T C -0.818 173.842 174.700 -0.067 0.000 1.221 183 T CA -1.140 60.941 62.100 -0.032 0.000 1.006 183 T CB 1.296 70.194 68.868 0.049 0.000 1.328 183 T HN 0.715 nan 8.240 nan 0.000 0.509 191 c N 2.645 121.227 118.600 -0.029 0.000 2.517 191 c HA 0.796 5.367 4.570 0.001 0.000 0.357 191 c C -2.356 171.677 174.090 -0.094 0.000 1.485 191 c CA -1.763 54.511 56.329 -0.091 0.000 2.148 191 c CB 0.210 42.610 42.510 -0.183 0.000 2.019 191 c HN 0.656 nan 8.230 nan 0.000 0.576 192 P HA 0.431 nan 4.420 nan 0.000 0.282 192 P C 0.776 178.068 177.300 -0.013 0.000 1.262 192 P CA 1.912 65.001 63.100 -0.020 0.000 0.773 192 P CB 0.697 32.387 31.700 -0.017 0.000 0.879 193 G N 3.373 112.166 108.800 -0.013 0.000 2.316 193 G HA2 -0.191 3.770 3.960 0.001 0.000 0.203 193 G HA3 -0.191 3.770 3.960 0.001 0.000 0.203 193 G C 0.819 175.701 174.900 -0.029 0.000 0.999 193 G CA -0.206 44.880 45.100 -0.024 0.000 0.649 193 G HN 0.432 nan 8.290 nan 0.000 0.489 194 D N 1.328 121.718 120.400 -0.017 0.000 2.347 194 D HA 0.204 4.845 4.640 0.001 0.000 0.215 194 D C 1.420 177.713 176.300 -0.012 0.000 0.976 194 D CA 0.765 54.759 54.000 -0.011 0.000 0.884 194 D CB 0.042 40.842 40.800 0.001 0.000 0.915 194 D HN 0.342 nan 8.370 nan 0.000 0.526 195 S N -0.533 115.166 115.700 -0.003 0.000 2.573 195 S HA 0.240 4.711 4.470 0.001 0.000 0.297 195 S C 1.562 176.128 174.600 -0.056 0.000 1.280 195 S CA 0.884 59.092 58.200 0.012 0.000 1.061 195 S CB 0.611 63.872 63.200 0.102 0.000 0.812 195 S HN 0.487 nan 8.310 nan 0.000 0.500 196 G N 2.523 111.294 108.800 -0.047 0.000 2.184 196 G HA2 -0.218 3.743 3.960 0.001 0.000 0.264 196 G HA3 -0.218 3.743 3.960 0.001 0.000 0.264 196 G C 0.461 175.338 174.900 -0.038 0.000 0.975 196 G CA 0.114 45.183 45.100 -0.050 0.000 0.642 196 G HN 1.130 nan 8.290 nan 0.000 0.536 197 G N 0.461 109.247 108.800 -0.022 0.000 2.634 197 G HA2 0.576 4.536 3.960 0.001 0.000 0.255 197 G HA3 0.576 4.536 3.960 0.001 0.000 0.255 197 G C -1.771 173.117 174.900 -0.020 0.000 1.205 197 G CA -0.264 44.803 45.100 -0.055 0.000 0.884 197 G HN 0.323 nan 8.290 nan 0.000 0.549 198 P HA 0.270 nan 4.420 nan 0.000 0.278 198 P C -0.919 176.486 177.300 0.175 0.000 1.238 198 P CA -0.485 62.482 63.100 -0.223 0.000 0.794 198 P CB 1.741 32.963 31.700 -0.796 0.000 0.955 199 L N 5.030 126.417 121.223 0.272 0.000 2.325 199 L HA 0.522 4.863 4.340 0.001 0.000 0.281 199 L C -0.900 176.158 176.870 0.313 0.000 1.004 199 L CA -0.694 54.196 54.840 0.082 0.000 0.823 199 L CB 0.605 42.402 42.059 -0.437 0.000 1.236 199 L HN 0.382 nan 8.230 nan 0.000 0.415 200 Y N 1.516 121.845 120.300 0.048 0.000 2.669 200 Y HA 0.809 5.360 4.550 0.002 0.000 0.335 200 Y C -0.835 175.066 175.900 0.001 0.000 1.116 200 Y CA -1.467 56.680 58.100 0.078 0.000 1.081 200 Y CB 1.625 40.183 38.460 0.163 0.000 1.297 200 Y HN 0.393 nan 8.280 nan 0.000 0.484 201 S N 1.509 117.293 115.700 0.141 0.000 2.652 201 S HA 0.624 5.095 4.470 0.001 0.000 0.252 201 S C -0.144 174.521 174.600 0.107 0.000 1.219 201 S CA 0.168 58.375 58.200 0.012 0.000 1.151 201 S CB -0.462 62.724 63.200 -0.024 0.000 1.080 201 S HN 1.931 nan 8.310 nan 0.000 0.481 208 R N 1.596 122.138 120.500 0.070 0.000 2.294 208 R HA 0.814 5.155 4.340 0.001 0.000 0.319 208 R C 0.079 176.402 176.300 0.038 0.000 0.984 208 R CA -0.361 55.751 56.100 0.020 0.000 0.861 208 R CB 1.497 31.805 30.300 0.012 0.000 1.104 208 R HN 0.404 nan 8.270 nan 0.000 0.451 209 A N 4.084 126.833 122.820 -0.118 0.000 2.409 209 A HA 0.239 4.560 4.320 0.001 0.000 0.262 209 A C 0.700 178.211 177.584 -0.122 0.000 1.113 209 A CA -0.293 51.580 52.037 -0.273 0.000 0.790 209 A CB 0.197 18.629 19.000 -0.947 0.000 1.046 209 A HN 0.700 nan 8.150 nan 0.000 0.496 210 I N 1.307 121.910 120.570 0.056 0.000 3.673 210 I HA 0.266 4.437 4.170 0.001 0.000 0.281 210 I C 1.192 177.378 176.117 0.115 0.000 1.182 210 I CA 1.297 62.626 61.300 0.048 0.000 1.391 210 I CB -0.690 37.324 38.000 0.023 0.000 1.383 210 I HN 0.709 nan 8.210 nan 0.000 0.456 211 G N 1.180 110.131 108.800 0.250 0.000 2.645 211 G HA2 0.677 4.638 3.960 0.001 0.000 0.292 211 G HA3 0.677 4.638 3.960 0.001 0.000 0.292 211 G C -1.831 173.352 174.900 0.473 0.000 1.415 211 G CA -0.452 44.842 45.100 0.325 0.000 0.785 211 G HN -0.040 nan 8.290 nan 0.000 0.483 212 L N 0.621 122.126 121.223 0.471 0.000 2.362 212 L HA 0.453 4.794 4.340 0.001 0.000 0.275 212 L C 0.243 177.339 176.870 0.376 0.000 0.998 212 L CA -0.840 54.233 54.840 0.388 0.000 0.820 212 L CB 2.316 44.550 42.059 0.293 0.000 1.270 212 L HN 0.459 nan 8.230 nan 0.000 0.415 213 T N 0.570 115.284 114.554 0.266 0.000 2.867 213 T HA 0.010 4.361 4.350 0.001 0.000 0.297 213 T C 0.829 175.518 174.700 -0.020 0.000 0.989 213 T CA 0.318 62.390 62.100 -0.047 0.000 1.159 213 T CB 1.250 70.105 68.868 -0.022 0.000 0.928 213 T HN 0.792 nan 8.240 nan 0.000 0.538 214 S N 2.095 117.742 115.700 -0.087 0.000 2.811 214 S HA 0.591 5.062 4.470 0.001 0.000 0.237 214 S C 0.780 175.413 174.600 0.056 0.000 1.038 214 S CA 0.599 58.873 58.200 0.123 0.000 0.881 214 S CB 0.166 63.515 63.200 0.249 0.000 0.815 214 S HN 1.069 nan 8.310 nan 0.000 0.582 215 G N -1.440 107.398 108.800 0.063 0.000 2.441 215 G HA2 0.543 4.504 3.960 0.001 0.000 0.294 215 G HA3 0.543 4.504 3.960 0.001 0.000 0.294 215 G C -0.357 174.672 174.900 0.216 0.000 1.393 215 G CA 0.025 45.173 45.100 0.081 0.000 0.796 215 G HN 1.159 nan 8.290 nan 0.000 0.494 216 G N -1.251 107.674 108.800 0.208 0.000 2.393 216 G HA2 0.819 4.779 3.960 0.001 0.000 0.264 216 G HA3 0.819 4.779 3.960 0.001 0.000 0.264 216 G C -0.509 174.484 174.900 0.156 0.000 1.221 216 G CA 1.154 46.410 45.100 0.260 0.000 0.912 216 G HN 2.156 nan 8.290 nan 0.000 0.483 217 S N -1.638 114.124 115.700 0.103 0.000 2.651 217 S HA 0.938 5.409 4.470 0.001 0.000 0.279 217 S C 0.520 175.132 174.600 0.021 0.000 1.148 217 S CA 0.535 58.774 58.200 0.065 0.000 0.837 217 S CB 1.450 64.700 63.200 0.083 0.000 1.138 217 S HN 2.872 nan 8.310 nan 0.000 0.478 218 G N 1.150 109.958 108.800 0.013 0.000 2.642 218 G HA2 0.139 4.100 3.960 0.001 0.000 0.231 218 G HA3 0.139 4.100 3.960 0.001 0.000 0.231 218 G C -0.737 174.152 174.900 -0.018 0.000 1.338 218 G CA 0.276 45.374 45.100 -0.004 0.000 0.883 218 G HN 2.200 nan 8.290 nan 0.000 0.570 219 N N -3.633 115.048 118.700 -0.032 0.000 3.116 219 N HA 0.450 5.191 4.740 0.001 0.000 0.244 219 N C 0.529 175.997 175.510 -0.070 0.000 1.485 219 N CA 0.101 53.122 53.050 -0.049 0.000 0.884 219 N CB 0.603 39.070 38.487 -0.033 0.000 1.415 219 N HN 0.844 nan 8.380 nan 0.000 0.524 220 c N -0.909 117.628 118.600 -0.106 0.000 2.432 220 c HA 0.060 4.631 4.570 0.001 0.000 0.282 220 c C 2.592 176.658 174.090 -0.040 0.000 1.388 220 c CA 1.201 57.443 56.329 -0.145 0.000 1.777 220 c CB -1.339 40.999 42.510 -0.287 0.000 1.882 220 c HN 0.815 nan 8.230 nan 0.000 0.520 221 S N 1.289 116.977 115.700 -0.019 0.000 2.362 221 S HA -0.094 4.377 4.470 0.001 0.000 0.221 221 S C 1.991 176.592 174.600 0.003 0.000 1.032 221 S CA 1.910 60.112 58.200 0.004 0.000 0.973 221 S CB -0.174 63.029 63.200 0.005 0.000 0.849 221 S HN 0.731 nan 8.310 nan 0.000 0.465 222 S N -0.288 115.409 115.700 -0.005 0.000 2.540 222 S HA 0.547 5.018 4.470 0.001 0.000 0.218 222 S C 0.854 175.451 174.600 -0.005 0.000 0.977 222 S CA 0.356 58.555 58.200 -0.002 0.000 0.918 222 S CB 0.043 63.242 63.200 -0.001 0.000 0.806 222 S HN 1.205 nan 8.310 nan 0.000 0.496 223 G N -0.921 107.871 108.800 -0.013 0.000 2.650 223 G HA2 0.442 4.403 3.960 0.001 0.000 0.686 223 G HA3 0.442 4.403 3.960 0.001 0.000 0.686 223 G C -0.270 174.616 174.900 -0.022 0.000 1.205 223 G CA -0.520 44.571 45.100 -0.015 0.000 0.781 223 G HN 1.348 nan 8.290 nan 0.000 0.648 224 G N -1.134 107.649 108.800 -0.029 0.000 2.554 224 G HA2 0.902 4.863 3.960 0.001 0.000 0.306 224 G HA3 0.902 4.863 3.960 0.001 0.000 0.306 224 G C -0.958 173.915 174.900 -0.045 0.000 1.320 224 G CA 0.564 45.646 45.100 -0.030 0.000 0.800 224 G HN 1.325 nan 8.290 nan 0.000 0.481 225 T N 0.788 115.303 114.554 -0.064 0.000 2.841 225 T HA 0.705 5.056 4.350 0.001 0.000 0.285 225 T C -0.667 173.910 174.700 -0.206 0.000 0.991 225 T CA -0.222 61.786 62.100 -0.154 0.000 0.966 225 T CB 1.658 70.429 68.868 -0.162 0.000 0.962 225 T HN 0.547 nan 8.240 nan 0.000 0.438 226 T N 3.129 117.527 114.554 -0.261 0.000 2.876 226 T HA 0.664 5.015 4.350 0.001 0.000 0.289 226 T C -0.994 173.452 174.700 -0.423 0.000 1.014 226 T CA -0.509 61.434 62.100 -0.262 0.000 0.986 226 T CB 0.715 69.487 68.868 -0.161 0.000 1.021 226 T HN 0.341 nan 8.240 nan 0.000 0.458 227 F N 2.000 121.825 119.950 -0.207 0.000 2.469 227 F HA 0.731 5.259 4.527 0.001 0.000 0.332 227 F C -0.491 175.109 175.800 -0.334 0.000 1.103 227 F CA -1.017 56.937 58.000 -0.078 0.000 0.979 227 F CB 1.201 40.199 39.000 -0.004 0.000 1.137 227 F HN 0.423 nan 8.300 nan 0.000 0.463 228 F N 0.466 120.581 119.950 0.275 0.000 2.563 228 F HA 0.430 4.958 4.527 0.001 0.000 0.316 228 F C -0.202 175.734 175.800 0.227 0.000 1.076 228 F CA -1.222 56.911 58.000 0.223 0.000 0.921 228 F CB 1.716 40.813 39.000 0.163 0.000 1.209 228 F HN 0.284 nan 8.300 nan 0.000 0.462 229 Q N 4.130 124.161 119.800 0.385 0.000 2.286 229 Q HA 0.383 4.724 4.340 0.001 0.000 0.257 229 Q C -2.743 173.442 176.000 0.307 0.000 0.941 229 Q CA -1.916 54.086 55.803 0.332 0.000 0.912 229 Q CB 1.184 30.131 28.738 0.349 0.000 1.192 229 Q HN 0.139 nan 8.270 nan 0.000 0.410 230 P HA -0.095 nan 4.420 nan 0.000 0.267 230 P C 0.178 177.557 177.300 0.131 0.000 1.209 230 P CA 0.076 63.276 63.100 0.168 0.000 0.763 230 P CB 0.954 32.726 31.700 0.119 0.000 0.816 231 V N 3.816 123.794 119.914 0.106 0.000 2.626 231 V HA -0.199 3.922 4.120 0.001 0.000 0.252 231 V C 1.936 177.996 176.094 -0.057 0.000 1.067 231 V CA 2.831 65.159 62.300 0.047 0.000 1.081 231 V CB -1.284 30.554 31.823 0.026 0.000 0.686 231 V HN 0.687 nan 8.190 nan 0.000 0.468 232 T N -2.698 111.826 114.554 -0.051 0.000 2.759 232 T HA -0.224 4.127 4.350 0.001 0.000 0.269 232 T C 1.823 176.455 174.700 -0.114 0.000 1.042 232 T CA 1.543 63.596 62.100 -0.079 0.000 1.140 232 T CB -0.465 68.374 68.868 -0.049 0.000 0.864 232 T HN 0.530 nan 8.240 nan 0.000 0.455 233 E N 1.816 121.956 120.200 -0.100 0.000 2.110 233 E HA -0.002 4.348 4.350 0.001 0.000 0.193 233 E C 2.083 178.431 176.600 -0.420 0.000 0.988 233 E CA 1.060 57.373 56.400 -0.146 0.000 0.804 233 E CB -0.383 29.316 29.700 -0.001 0.000 0.745 233 E HN 0.662 nan 8.360 nan 0.000 0.458 234 A N 0.830 123.316 122.820 -0.558 0.000 2.223 234 A HA 0.025 4.346 4.320 0.001 0.000 0.222 234 A C 1.558 178.820 177.584 -0.537 0.000 1.317 234 A CA 0.876 52.336 52.037 -0.963 0.000 0.985 234 A CB -0.631 17.911 19.000 -0.764 0.000 0.858 234 A HN 0.173 nan 8.150 nan 0.000 0.496 235 S N -1.145 114.436 115.700 -0.200 0.000 2.809 235 S HA -0.451 4.020 4.470 0.001 0.000 0.362 235 S C 2.034 176.516 174.600 -0.196 0.000 1.564 235 S CA 2.497 60.603 58.200 -0.157 0.000 1.116 235 S CB -0.889 62.235 63.200 -0.126 0.000 0.900 235 S HN 1.412 nan 8.310 nan 0.000 0.480 236 A N -0.677 121.934 122.820 -0.348 0.000 1.883 236 A HA -0.077 4.244 4.320 0.001 0.000 0.217 236 A C 1.685 179.051 177.584 -0.363 0.000 1.186 236 A CA 2.037 53.816 52.037 -0.429 0.000 0.624 236 A CB -0.726 17.839 19.000 -0.726 0.000 0.822 236 A HN 0.736 nan 8.150 nan 0.000 0.444 237 Y N -0.905 119.303 120.300 -0.153 0.000 2.466 237 Y HA 0.370 4.922 4.550 0.002 0.000 0.272 237 Y C 1.827 177.632 175.900 -0.158 0.000 1.169 237 Y CA -0.350 57.647 58.100 -0.171 0.000 1.285 237 Y CB -0.614 37.689 38.460 -0.262 0.000 1.078 237 Y HN 0.446 nan 8.280 nan 0.000 0.523 238 G N 0.906 109.694 108.800 -0.020 0.000 2.221 238 G HA2 -0.209 3.752 3.960 0.001 0.000 0.265 238 G HA3 -0.209 3.752 3.960 0.001 0.000 0.265 238 G C 0.082 174.969 174.900 -0.021 0.000 1.041 238 G CA 0.377 45.464 45.100 -0.022 0.000 0.807 238 G HN 0.455 nan 8.290 nan 0.000 0.502 239 V N -3.021 116.877 119.914 -0.026 0.000 3.166 239 V HA 1.022 5.143 4.120 0.001 0.000 0.317 239 V C 0.245 176.342 176.094 0.004 0.000 1.136 239 V CA -0.068 62.227 62.300 -0.009 0.000 1.035 239 V CB 1.988 33.794 31.823 -0.027 0.000 1.110 239 V HN 1.644 nan 8.190 nan 0.000 0.450 240 S N 0.011 115.737 115.700 0.044 0.000 2.579 240 S HA 0.782 5.253 4.470 0.001 0.000 0.272 240 S C -0.418 174.248 174.600 0.109 0.000 1.141 240 S CA -0.217 58.008 58.200 0.041 0.000 0.843 240 S CB 1.223 64.441 63.200 0.029 0.000 1.122 240 S HN 2.205 nan 8.310 nan 0.000 0.468 241 V N 0.401 120.333 119.914 0.029 0.000 3.185 241 V HA 0.794 4.915 4.120 0.001 0.000 0.305 241 V C -0.365 175.789 176.094 0.100 0.000 1.090 241 V CA -0.217 62.080 62.300 -0.006 0.000 1.107 241 V CB -0.329 31.394 31.823 -0.166 0.000 1.061 241 V HN 1.396 nan 8.190 nan 0.000 0.480 242 Y N 0.000 120.329 120.300 0.048 0.000 2.660 242 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.134 58.100 0.056 0.000 1.940 242 Y CB 0.000 38.512 38.460 0.086 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758