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 2ifb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDGTWKVDR NENYEKFMEK MGINVVKRKL GAHDNLKLTI TQEGNKFTVK DATA SEQUENCE ESSNFRNIDV VFELGVDFAY SLADGTELTG TWTMEGNKLV GKFKRVDNGK DATA SEQUENCE ELIAVREISG NELIQTYTYE GVEAKRIFKK E 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.415 177.584 -0.282 0.000 1.274 1 A CA 0.000 51.887 52.037 -0.250 0.000 0.836 1 A CB 0.000 18.649 19.000 -0.585 0.000 0.831 2 F N 2.112 122.149 119.950 0.146 0.000 2.695 2 F HA 0.249 4.767 4.527 -0.015 0.000 0.303 2 F C 0.048 176.063 175.800 0.358 0.000 1.091 2 F CA -0.492 57.628 58.000 0.199 0.000 1.300 2 F CB 0.150 39.206 39.000 0.093 0.000 1.071 2 F HN 0.066 nan 8.300 nan 0.000 0.578 3 D N 0.625 121.231 120.400 0.344 0.000 2.478 3 D HA 0.380 5.014 4.640 -0.010 0.000 0.234 3 D C 0.769 177.186 176.300 0.195 0.000 1.154 3 D CA 1.665 55.796 54.000 0.218 0.000 0.874 3 D CB 0.427 41.262 40.800 0.058 0.000 1.198 3 D HN 0.387 nan 8.370 nan 0.000 0.455 4 G N 0.057 108.905 108.800 0.079 0.000 2.353 4 G HA2 0.228 4.182 3.960 -0.010 0.000 0.615 4 G HA3 0.228 4.182 3.960 -0.010 0.000 0.615 4 G C -0.848 173.909 174.900 -0.237 0.000 1.280 4 G CA -0.470 44.519 45.100 -0.184 0.000 1.000 4 G HN 0.673 nan 8.290 nan 0.000 0.516 5 T N -0.563 113.736 114.554 -0.425 0.000 2.770 5 T HA 0.658 5.002 4.350 -0.010 0.000 0.283 5 T C -1.084 173.396 174.700 -0.366 0.000 0.988 5 T CA -0.195 61.759 62.100 -0.244 0.000 0.957 5 T CB 0.473 69.304 68.868 -0.061 0.000 0.930 5 T HN 0.755 nan 8.240 nan 0.000 0.443 6 W N 3.698 125.028 121.300 0.050 0.000 2.632 6 W HA 0.608 5.257 4.660 -0.020 0.000 0.328 6 W C -0.015 176.659 176.519 0.259 0.000 1.044 6 W CA -1.022 56.394 57.345 0.118 0.000 1.225 6 W CB 1.611 31.065 29.460 -0.010 0.000 1.396 6 W HN 0.428 nan 8.180 nan 0.000 0.499 7 K N 2.043 122.741 120.400 0.497 0.000 2.221 7 K HA 0.464 4.778 4.320 -0.010 0.000 0.258 7 K C -0.568 176.206 176.600 0.291 0.000 0.944 7 K CA -1.187 55.331 56.287 0.385 0.000 0.823 7 K CB 2.751 35.367 32.500 0.193 0.000 1.113 7 K HN 0.335 nan 8.250 nan 0.000 0.431 8 V N 2.410 122.342 119.914 0.029 0.000 2.694 8 V HA -0.123 3.991 4.120 -0.010 0.000 0.306 8 V C 0.211 176.166 176.094 -0.232 0.000 1.054 8 V CA 1.337 63.324 62.300 -0.521 0.000 1.161 8 V CB 0.917 32.357 31.823 -0.638 0.000 0.916 8 V HN 0.908 nan 8.190 nan 0.000 0.490 9 D N 3.667 123.909 120.400 -0.263 0.000 3.084 9 D HA 0.227 4.861 4.640 -0.010 0.000 0.294 9 D C 0.482 176.702 176.300 -0.134 0.000 1.165 9 D CA 0.351 54.280 54.000 -0.119 0.000 1.008 9 D CB 0.514 41.288 40.800 -0.044 0.000 1.266 9 D HN 0.694 nan 8.370 nan 0.000 0.449 10 R N 0.084 120.479 120.500 -0.174 0.000 2.808 10 R HA 0.619 4.953 4.340 -0.010 0.000 0.272 10 R C -1.295 174.892 176.300 -0.188 0.000 0.995 10 R CA -0.842 55.174 56.100 -0.139 0.000 0.917 10 R CB 0.816 31.067 30.300 -0.083 0.000 1.217 10 R HN -0.109 nan 8.270 nan 0.000 0.471 11 N N 0.579 119.198 118.700 -0.134 0.000 2.258 11 N HA 0.258 4.993 4.740 -0.010 0.000 0.299 11 N C -1.364 174.111 175.510 -0.057 0.000 1.047 11 N CA -0.571 52.402 53.050 -0.129 0.000 0.814 11 N CB 2.164 40.620 38.487 -0.052 0.000 1.413 11 N HN 0.479 nan 8.380 nan 0.000 0.478 12 E N 1.175 121.340 120.200 -0.059 0.000 2.199 12 E HA 0.280 4.624 4.350 -0.010 0.000 0.265 12 E C -0.250 176.379 176.600 0.048 0.000 0.882 12 E CA -0.243 56.153 56.400 -0.007 0.000 0.759 12 E CB 0.749 30.433 29.700 -0.025 0.000 1.148 12 E HN 0.566 nan 8.360 nan 0.000 0.412 13 N N 2.502 121.257 118.700 0.092 0.000 2.863 13 N HA -0.291 4.443 4.740 -0.010 0.000 0.245 13 N C 0.563 176.218 175.510 0.242 0.000 1.001 13 N CA 0.944 54.077 53.050 0.139 0.000 0.901 13 N CB -1.476 37.085 38.487 0.123 0.000 1.124 13 N HN 0.545 nan 8.380 nan 0.000 0.582 14 Y N 1.147 121.497 120.300 0.084 0.000 2.165 14 Y HA -0.086 4.460 4.550 -0.008 0.000 0.286 14 Y C 2.026 178.047 175.900 0.202 0.000 1.155 14 Y CA 2.294 60.481 58.100 0.145 0.000 1.164 14 Y CB -0.169 38.338 38.460 0.080 0.000 0.978 14 Y HN 0.320 nan 8.280 nan 0.000 0.513 15 E N -0.302 119.946 120.200 0.081 0.000 2.106 15 E HA -0.193 4.151 4.350 -0.010 0.000 0.192 15 E C 2.153 178.768 176.600 0.025 0.000 0.984 15 E CA 1.057 57.448 56.400 -0.015 0.000 0.806 15 E CB -0.097 29.617 29.700 0.023 0.000 0.750 15 E HN 0.480 nan 8.360 nan 0.000 0.458 16 K N 0.329 120.785 120.400 0.094 0.000 2.057 16 K HA -0.151 4.163 4.320 -0.010 0.000 0.207 16 K C 2.029 178.711 176.600 0.137 0.000 1.049 16 K CA 1.134 57.483 56.287 0.102 0.000 0.931 16 K CB -0.258 32.311 32.500 0.115 0.000 0.714 16 K HN 0.072 nan 8.250 nan 0.000 0.440 17 F N 1.616 121.609 119.950 0.072 0.000 2.102 17 F HA -0.192 4.330 4.527 -0.008 0.000 0.298 17 F C 2.142 177.950 175.800 0.013 0.000 1.105 17 F CA 1.494 59.558 58.000 0.106 0.000 1.239 17 F CB -0.127 39.015 39.000 0.236 0.000 0.991 17 F HN -0.079 nan 8.300 nan 0.000 0.474 18 M N 0.070 119.630 119.600 -0.066 0.000 2.159 18 M HA -0.213 4.261 4.480 -0.010 0.000 0.263 18 M C 2.210 178.381 176.300 -0.214 0.000 1.063 18 M CA 2.112 57.268 55.300 -0.240 0.000 1.110 18 M CB -0.526 31.924 32.600 -0.251 0.000 1.374 18 M HN 0.275 nan 8.290 nan 0.000 0.411 19 E N 0.849 120.979 120.200 -0.117 0.000 2.058 19 E HA -0.265 4.079 4.350 -0.010 0.000 0.194 19 E C 1.861 178.408 176.600 -0.087 0.000 0.997 19 E CA 1.637 57.990 56.400 -0.079 0.000 0.801 19 E CB 0.022 29.704 29.700 -0.030 0.000 0.746 19 E HN 0.104 nan 8.360 nan 0.000 0.450 20 K N -0.281 120.067 120.400 -0.087 0.000 2.147 20 K HA -0.048 4.266 4.320 -0.010 0.000 0.205 20 K C 1.760 178.340 176.600 -0.034 0.000 1.049 20 K CA 1.306 57.572 56.287 -0.035 0.000 0.936 20 K CB -0.043 32.462 32.500 0.009 0.000 0.722 20 K HN 0.221 nan 8.250 nan 0.000 0.446 21 M N -0.735 118.692 119.600 -0.289 0.000 2.630 21 M HA 0.108 4.582 4.480 -0.010 0.000 0.254 21 M C 0.828 176.987 176.300 -0.236 0.000 1.092 21 M CA 1.227 56.251 55.300 -0.459 0.000 1.087 21 M CB -0.588 31.596 32.600 -0.694 0.000 1.453 21 M HN 0.445 nan 8.290 nan 0.000 0.509 22 G N 1.764 110.475 108.800 -0.148 0.000 2.160 22 G HA2 -0.232 3.723 3.960 -0.010 0.000 0.244 22 G HA3 -0.232 3.723 3.960 -0.010 0.000 0.244 22 G C 0.094 174.931 174.900 -0.105 0.000 1.022 22 G CA -0.186 44.857 45.100 -0.095 0.000 0.741 22 G HN 0.460 nan 8.290 nan 0.000 0.508 23 I N 1.241 121.733 120.570 -0.130 0.000 2.519 23 I HA 0.170 4.335 4.170 -0.010 0.000 0.287 23 I C 1.206 177.281 176.117 -0.069 0.000 1.047 23 I CA -0.765 60.469 61.300 -0.110 0.000 1.381 23 I CB 0.818 38.735 38.000 -0.139 0.000 1.417 23 I HN 0.452 nan 8.210 nan 0.000 0.540 24 N N 5.110 123.783 118.700 -0.046 0.000 2.482 24 N HA -0.011 4.723 4.740 -0.010 0.000 0.260 24 N C 1.248 176.751 175.510 -0.012 0.000 1.236 24 N CA -0.278 52.758 53.050 -0.024 0.000 0.938 24 N CB 1.669 40.148 38.487 -0.014 0.000 1.128 24 N HN 0.547 nan 8.380 nan 0.000 0.448 25 V N 1.269 121.180 119.914 -0.006 0.000 2.277 25 V HA -0.302 3.812 4.120 -0.010 0.000 0.253 25 V C 2.402 178.507 176.094 0.018 0.000 1.067 25 V CA 2.472 64.774 62.300 0.004 0.000 1.047 25 V CB -1.473 30.352 31.823 0.004 0.000 0.649 25 V HN 0.680 nan 8.190 nan 0.000 0.447 26 V N -0.373 119.555 119.914 0.022 0.000 2.307 26 V HA -0.201 3.913 4.120 -0.010 0.000 0.245 26 V C 2.643 178.779 176.094 0.069 0.000 1.045 26 V CA 2.439 64.761 62.300 0.036 0.000 1.024 26 V CB -1.054 30.785 31.823 0.027 0.000 0.651 26 V HN 0.564 nan 8.190 nan 0.000 0.449 27 K N -0.220 120.226 120.400 0.078 0.000 2.097 27 K HA -0.107 4.207 4.320 -0.010 0.000 0.206 27 K C 2.488 179.162 176.600 0.124 0.000 1.049 27 K CA 1.868 58.237 56.287 0.137 0.000 0.933 27 K CB -0.239 32.311 32.500 0.084 0.000 0.717 27 K HN 0.505 nan 8.250 nan 0.000 0.442 28 R N 0.671 121.197 120.500 0.043 0.000 2.081 28 R HA -0.137 4.197 4.340 -0.010 0.000 0.235 28 R C 2.177 178.516 176.300 0.065 0.000 1.131 28 R CA 1.361 57.464 56.100 0.004 0.000 0.960 28 R CB -0.168 30.116 30.300 -0.027 0.000 0.856 28 R HN -0.025 nan 8.270 nan 0.000 0.436 29 K N 0.718 121.174 120.400 0.092 0.000 2.097 29 K HA -0.051 4.264 4.320 -0.010 0.000 0.206 29 K C 2.008 178.742 176.600 0.223 0.000 1.049 29 K CA 1.052 57.425 56.287 0.143 0.000 0.933 29 K CB -0.145 32.402 32.500 0.077 0.000 0.717 29 K HN 0.103 nan 8.250 nan 0.000 0.442 30 L N -1.042 120.285 121.223 0.174 0.000 2.044 30 L HA -0.036 4.298 4.340 -0.010 0.000 0.205 30 L C 2.395 179.434 176.870 0.282 0.000 1.075 30 L CA 1.374 56.305 54.840 0.152 0.000 0.747 30 L CB -0.954 41.138 42.059 0.056 0.000 0.903 30 L HN 0.327 nan 8.230 nan 0.000 0.435 31 G N 0.071 109.128 108.800 0.430 0.000 2.469 31 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.220 31 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.220 31 G C 1.695 176.823 174.900 0.380 0.000 1.136 31 G CA 0.899 46.292 45.100 0.488 0.000 0.759 31 G HN 0.474 nan 8.290 nan 0.000 0.562 32 A N -0.304 122.655 122.820 0.232 0.000 2.119 32 A HA 0.119 4.433 4.320 -0.010 0.000 0.217 32 A C 1.421 178.897 177.584 -0.180 0.000 1.153 32 A CA 1.161 53.270 52.037 0.120 0.000 0.692 32 A CB -0.254 18.766 19.000 0.034 0.000 0.799 32 A HN 0.480 nan 8.150 nan 0.000 0.458 33 H N -0.472 118.682 119.070 0.141 0.000 2.505 33 H HA 0.173 4.724 4.556 -0.009 0.000 0.260 33 H C 0.241 175.606 175.328 0.061 0.000 1.168 33 H CA 0.059 56.155 56.048 0.080 0.000 0.945 33 H CB 0.223 30.006 29.762 0.034 0.000 1.800 33 H HN 0.572 nan 8.280 nan 0.000 0.586 34 D N -0.163 120.346 120.400 0.181 0.000 2.363 34 D HA -0.120 4.514 4.640 -0.010 0.000 0.220 34 D C -0.034 176.344 176.300 0.129 0.000 0.994 34 D CA 0.002 54.098 54.000 0.159 0.000 0.890 34 D CB -0.459 40.564 40.800 0.372 0.000 0.906 34 D HN 0.395 nan 8.370 nan 0.000 0.530 35 N N -0.643 118.123 118.700 0.109 0.000 2.740 35 N HA -0.217 4.517 4.740 -0.010 0.000 0.248 35 N C -0.779 174.814 175.510 0.139 0.000 1.062 35 N CA -0.134 52.974 53.050 0.097 0.000 0.704 35 N CB -1.304 37.230 38.487 0.078 0.000 0.968 35 N HN 0.197 nan 8.380 nan 0.000 0.547 36 L N 1.151 122.481 121.223 0.177 0.000 2.513 36 L HA 0.143 4.478 4.340 -0.010 0.000 0.272 36 L C 0.482 177.548 176.870 0.327 0.000 1.187 36 L CA 1.003 56.005 54.840 0.270 0.000 0.895 36 L CB 0.465 42.728 42.059 0.340 0.000 1.147 36 L HN 0.140 nan 8.230 nan 0.000 0.483 37 K N 4.708 125.286 120.400 0.297 0.000 2.443 37 K HA 0.575 4.889 4.320 -0.010 0.000 0.252 37 K C -1.890 174.855 176.600 0.242 0.000 0.933 37 K CA -0.796 55.663 56.287 0.287 0.000 0.792 37 K CB 1.161 33.776 32.500 0.192 0.000 1.185 37 K HN 0.445 nan 8.250 nan 0.000 0.425 38 L N 3.010 124.369 121.223 0.227 0.000 2.356 38 L HA 0.443 4.777 4.340 -0.010 0.000 0.277 38 L C -0.700 176.287 176.870 0.194 0.000 0.996 38 L CA -0.266 54.659 54.840 0.141 0.000 0.822 38 L CB 1.893 43.923 42.059 -0.047 0.000 1.256 38 L HN 0.669 nan 8.230 nan 0.000 0.413 39 T N 5.174 119.814 114.554 0.144 0.000 2.772 39 T HA 0.644 4.989 4.350 -0.010 0.000 0.288 39 T C 0.101 174.876 174.700 0.125 0.000 0.994 39 T CA -0.191 61.985 62.100 0.127 0.000 0.951 39 T CB 0.545 69.454 68.868 0.069 0.000 0.933 39 T HN 0.251 nan 8.240 nan 0.000 0.447 40 I N 2.629 123.307 120.570 0.181 0.000 2.441 40 I HA 0.441 4.605 4.170 -0.010 0.000 0.295 40 I C 0.123 176.302 176.117 0.103 0.000 0.994 40 I CA -0.663 60.732 61.300 0.159 0.000 1.144 40 I CB 1.963 40.102 38.000 0.232 0.000 1.314 40 I HN 0.449 nan 8.210 nan 0.000 0.445 41 T N 5.249 119.813 114.554 0.016 0.000 2.965 41 T HA 0.206 4.551 4.350 -0.010 0.000 0.306 41 T C -0.689 173.870 174.700 -0.236 0.000 0.991 41 T CA -0.470 61.585 62.100 -0.077 0.000 1.001 41 T CB 1.273 70.101 68.868 -0.066 0.000 0.984 41 T HN 0.554 nan 8.240 nan 0.000 0.446 42 Q N 2.724 122.310 119.800 -0.357 0.000 2.278 42 Q HA 0.368 4.702 4.340 -0.010 0.000 0.257 42 Q C -0.782 174.957 176.000 -0.435 0.000 0.928 42 Q CA -0.381 54.989 55.803 -0.721 0.000 0.932 42 Q CB 0.794 28.980 28.738 -0.921 0.000 1.221 42 Q HN 0.565 nan 8.270 nan 0.000 0.434 43 E N 3.559 123.520 120.200 -0.400 0.000 2.593 43 E HA 0.339 4.683 4.350 -0.010 0.000 0.232 43 E C -0.043 176.437 176.600 -0.200 0.000 1.026 43 E CA -0.015 56.245 56.400 -0.234 0.000 0.772 43 E CB 1.156 30.753 29.700 -0.172 0.000 1.310 43 E HN 1.035 nan 8.360 nan 0.000 0.413 44 G N 3.711 112.403 108.800 -0.179 0.000 2.536 44 G HA2 -0.383 3.571 3.960 -0.010 0.000 0.280 44 G HA3 -0.383 3.571 3.960 -0.010 0.000 0.280 44 G C 0.574 175.409 174.900 -0.109 0.000 1.152 44 G CA 0.345 45.379 45.100 -0.110 0.000 0.970 44 G HN 0.600 nan 8.290 nan 0.000 0.549 45 N N 1.381 120.061 118.700 -0.034 0.000 2.322 45 N HA 0.078 4.812 4.740 -0.010 0.000 0.194 45 N C 0.520 176.071 175.510 0.068 0.000 1.126 45 N CA 1.287 54.371 53.050 0.057 0.000 0.845 45 N CB 0.323 38.865 38.487 0.092 0.000 0.976 45 N HN 0.920 nan 8.380 nan 0.000 0.475 46 K N 0.209 120.567 120.400 -0.070 0.000 2.244 46 K HA 0.339 4.653 4.320 -0.010 0.000 0.260 46 K C -1.579 174.859 176.600 -0.270 0.000 0.951 46 K CA -0.563 55.663 56.287 -0.102 0.000 0.826 46 K CB 0.819 33.256 32.500 -0.105 0.000 1.108 46 K HN -0.110 nan 8.250 nan 0.000 0.433 47 F N 1.375 120.964 119.950 -0.602 0.000 2.520 47 F HA 0.285 4.812 4.527 -0.000 0.000 0.322 47 F C 0.295 175.687 175.800 -0.680 0.000 1.103 47 F CA -0.820 56.752 58.000 -0.715 0.000 0.926 47 F CB 2.424 40.700 39.000 -1.208 0.000 1.154 47 F HN 0.463 nan 8.300 nan 0.000 0.453 48 T N 2.846 117.272 114.554 -0.214 0.000 2.792 48 T HA 0.559 4.904 4.350 -0.010 0.000 0.280 48 T C -1.499 173.174 174.700 -0.045 0.000 0.990 48 T CA -0.680 61.339 62.100 -0.135 0.000 0.960 48 T CB 1.148 69.965 68.868 -0.085 0.000 0.939 48 T HN 0.576 nan 8.240 nan 0.000 0.439 49 V N 5.273 125.189 119.914 0.005 0.000 2.357 49 V HA 0.674 4.788 4.120 -0.010 0.000 0.284 49 V C -0.374 175.776 176.094 0.093 0.000 1.018 49 V CA -0.829 61.512 62.300 0.069 0.000 0.841 49 V CB 1.192 33.068 31.823 0.088 0.000 0.991 49 V HN 0.844 nan 8.190 nan 0.000 0.437 50 K N 5.417 125.869 120.400 0.086 0.000 2.267 50 K HA 0.347 4.662 4.320 -0.010 0.000 0.282 50 K C -0.308 176.364 176.600 0.119 0.000 1.078 50 K CA 0.068 56.412 56.287 0.094 0.000 0.903 50 K CB 0.993 33.537 32.500 0.074 0.000 1.111 50 K HN 0.973 nan 8.250 nan 0.000 0.475 51 E N 2.649 122.935 120.200 0.143 0.000 2.081 51 E HA 0.145 4.489 4.350 -0.010 0.000 0.276 51 E C -1.306 175.393 176.600 0.165 0.000 0.950 51 E CA -0.226 56.277 56.400 0.170 0.000 0.776 51 E CB 0.938 30.767 29.700 0.215 0.000 1.094 51 E HN 0.388 nan 8.360 nan 0.000 0.402 52 S N 3.260 119.060 115.700 0.168 0.000 2.552 52 S HA 0.547 5.011 4.470 -0.010 0.000 0.314 52 S C -0.991 173.715 174.600 0.177 0.000 1.099 52 S CA -0.362 57.929 58.200 0.153 0.000 1.070 52 S CB 0.918 64.193 63.200 0.126 0.000 0.998 52 S HN 0.583 nan 8.310 nan 0.000 0.474 53 S N 3.932 119.741 115.700 0.181 0.000 2.688 53 S HA 0.465 4.930 4.470 -0.010 0.000 0.275 53 S C 0.299 174.979 174.600 0.133 0.000 1.175 53 S CA -0.855 57.463 58.200 0.196 0.000 0.818 53 S CB 0.574 63.958 63.200 0.307 0.000 1.157 53 S HN 0.510 nan 8.310 nan 0.000 0.482 54 N N 0.042 118.773 118.700 0.052 0.000 2.443 54 N HA 0.042 4.776 4.740 -0.010 0.000 0.184 54 N C 0.852 176.280 175.510 -0.135 0.000 1.037 54 N CA 1.115 54.113 53.050 -0.086 0.000 0.896 54 N CB -0.705 37.652 38.487 -0.218 0.000 0.959 54 N HN 0.588 nan 8.380 nan 0.000 0.442 55 F N 0.404 120.397 119.950 0.072 0.000 2.262 55 F HA 0.104 4.625 4.527 -0.010 0.000 0.292 55 F C 1.022 176.850 175.800 0.047 0.000 1.081 55 F CA 0.322 58.355 58.000 0.056 0.000 1.355 55 F CB 0.268 39.302 39.000 0.057 0.000 1.069 55 F HN -0.014 nan 8.300 nan 0.000 0.506 56 R N -1.755 118.896 120.500 0.252 0.000 2.741 56 R HA 0.320 4.655 4.340 -0.010 0.000 0.276 56 R C -1.634 174.752 176.300 0.143 0.000 1.028 56 R CA -0.831 55.366 56.100 0.161 0.000 0.865 56 R CB 0.526 30.910 30.300 0.140 0.000 1.268 56 R HN -0.245 nan 8.270 nan 0.000 0.475 57 N N 0.509 119.275 118.700 0.109 0.000 2.623 57 N HA 0.399 5.133 4.740 -0.010 0.000 0.256 57 N C -1.504 174.062 175.510 0.093 0.000 1.045 57 N CA -0.391 52.719 53.050 0.101 0.000 0.863 57 N CB 1.539 40.074 38.487 0.080 0.000 1.182 57 N HN 0.341 nan 8.380 nan 0.000 0.523 58 I N 1.638 122.274 120.570 0.110 0.000 2.509 58 I HA 0.250 4.414 4.170 -0.010 0.000 0.293 58 I C -0.863 175.329 176.117 0.125 0.000 1.020 58 I CA -0.544 60.823 61.300 0.111 0.000 1.088 58 I CB 1.816 39.884 38.000 0.113 0.000 1.267 58 I HN 0.300 nan 8.210 nan 0.000 0.430 59 D N 5.578 126.045 120.400 0.111 0.000 2.303 59 D HA 0.497 5.131 4.640 -0.010 0.000 0.236 59 D C -0.987 175.394 176.300 0.135 0.000 1.068 59 D CA -0.158 53.906 54.000 0.106 0.000 0.830 59 D CB 1.721 42.563 40.800 0.070 0.000 1.109 59 D HN 0.058 nan 8.370 nan 0.000 0.496 60 V N 2.740 122.750 119.914 0.160 0.000 2.384 60 V HA 0.453 4.567 4.120 -0.010 0.000 0.287 60 V C -0.222 175.941 176.094 0.115 0.000 1.020 60 V CA -0.883 61.544 62.300 0.213 0.000 0.850 60 V CB 1.575 33.596 31.823 0.329 0.000 0.987 60 V HN 0.428 nan 8.190 nan 0.000 0.436 61 V N 6.763 126.717 119.914 0.066 0.000 2.495 61 V HA 0.924 5.039 4.120 -0.010 0.000 0.298 61 V C -0.969 175.072 176.094 -0.087 0.000 1.031 61 V CA -0.466 61.793 62.300 -0.067 0.000 0.871 61 V CB 1.411 33.195 31.823 -0.064 0.000 0.988 61 V HN 0.819 nan 8.190 nan 0.000 0.432 62 F N 2.136 121.952 119.950 -0.222 0.000 2.645 62 F HA 0.849 5.370 4.527 -0.010 0.000 0.310 62 F C -0.789 174.960 175.800 -0.085 0.000 1.102 62 F CA -0.943 56.848 58.000 -0.348 0.000 0.952 62 F CB 1.563 40.008 39.000 -0.926 0.000 1.326 62 F HN 0.513 nan 8.300 nan 0.000 0.456 63 E N 2.269 122.594 120.200 0.207 0.000 2.195 63 E HA 0.500 4.844 4.350 -0.010 0.000 0.271 63 E C -1.076 175.725 176.600 0.335 0.000 0.923 63 E CA -1.116 55.408 56.400 0.207 0.000 0.790 63 E CB 2.591 32.370 29.700 0.132 0.000 1.155 63 E HN 0.575 nan 8.360 nan 0.000 0.402 64 L N 1.678 123.093 121.223 0.319 0.000 2.525 64 L HA 0.049 4.383 4.340 -0.010 0.000 0.278 64 L C 1.455 178.443 176.870 0.196 0.000 1.218 64 L CA 0.830 55.836 54.840 0.276 0.000 0.878 64 L CB -0.223 41.983 42.059 0.245 0.000 1.127 64 L HN 1.029 nan 8.230 nan 0.000 0.492 65 G N 2.501 111.401 108.800 0.166 0.000 2.180 65 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.263 65 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.263 65 G C 0.026 174.993 174.900 0.112 0.000 0.989 65 G CA 0.390 45.554 45.100 0.107 0.000 0.692 65 G HN 0.719 nan 8.290 nan 0.000 0.526 66 V N -0.671 119.344 119.914 0.167 0.000 2.384 66 V HA 0.583 4.697 4.120 -0.010 0.000 0.287 66 V C 0.010 176.247 176.094 0.238 0.000 1.020 66 V CA -1.263 61.137 62.300 0.166 0.000 0.850 66 V CB 1.427 33.338 31.823 0.147 0.000 0.987 66 V HN 0.191 nan 8.190 nan 0.000 0.436 67 D N 6.105 126.606 120.400 0.168 0.000 2.443 67 D HA 0.314 4.948 4.640 -0.010 0.000 0.239 67 D C -0.363 176.121 176.300 0.307 0.000 1.136 67 D CA 1.006 55.103 54.000 0.161 0.000 0.879 67 D CB 1.067 41.898 40.800 0.052 0.000 1.195 67 D HN 0.713 nan 8.370 nan 0.000 0.443 68 F N -1.133 118.872 119.950 0.091 0.000 2.692 68 F HA 0.724 5.247 4.527 -0.007 0.000 0.320 68 F C -1.196 174.689 175.800 0.142 0.000 1.123 68 F CA -1.340 56.741 58.000 0.134 0.000 0.961 68 F CB 1.182 40.301 39.000 0.199 0.000 1.383 68 F HN 0.248 nan 8.300 nan 0.000 0.483 69 A N 1.200 124.123 122.820 0.172 0.000 2.324 69 A HA 0.721 5.035 4.320 -0.010 0.000 0.330 69 A C -2.156 175.525 177.584 0.162 0.000 1.165 69 A CA -0.680 51.382 52.037 0.041 0.000 0.813 69 A CB 0.945 19.984 19.000 0.066 0.000 1.197 69 A HN 0.989 nan 8.150 nan 0.000 0.484 70 Y N 1.154 121.381 120.300 -0.122 0.000 2.470 70 Y HA 0.590 5.136 4.550 -0.007 0.000 0.341 70 Y C -0.468 175.366 175.900 -0.109 0.000 1.021 70 Y CA -0.370 57.694 58.100 -0.059 0.000 1.025 70 Y CB 2.079 40.473 38.460 -0.110 0.000 1.266 70 Y HN 0.583 nan 8.280 nan 0.000 0.448 71 S N 5.469 120.762 115.700 -0.678 0.000 2.475 71 S HA 0.544 5.008 4.470 -0.010 0.000 0.298 71 S C -0.991 173.132 174.600 -0.794 0.000 1.119 71 S CA -0.618 57.261 58.200 -0.535 0.000 1.085 71 S CB 1.171 64.176 63.200 -0.326 0.000 1.028 71 S HN 0.561 nan 8.310 nan 0.000 0.489 72 L N 2.154 123.114 121.223 -0.440 0.000 2.475 72 L HA 0.388 4.722 4.340 -0.010 0.000 0.253 72 L C 1.686 178.367 176.870 -0.316 0.000 1.198 72 L CA 0.256 54.910 54.840 -0.310 0.000 0.814 72 L CB -0.104 41.838 42.059 -0.195 0.000 1.134 72 L HN 0.848 nan 8.230 nan 0.000 0.478 73 A N 0.716 123.339 122.820 -0.329 0.000 2.084 73 A HA -0.170 4.144 4.320 -0.010 0.000 0.221 73 A C 1.237 178.590 177.584 -0.385 0.000 1.161 73 A CA 1.710 53.477 52.037 -0.451 0.000 0.653 73 A CB -0.799 17.634 19.000 -0.945 0.000 0.802 73 A HN 0.850 nan 8.150 nan 0.000 0.457 74 D N -2.882 117.332 120.400 -0.309 0.000 2.340 74 D HA 0.306 4.940 4.640 -0.010 0.000 0.217 74 D C 1.094 177.308 176.300 -0.145 0.000 1.081 74 D CA 0.792 54.674 54.000 -0.196 0.000 0.842 74 D CB -0.423 40.274 40.800 -0.172 0.000 0.934 74 D HN 0.736 nan 8.370 nan 0.000 0.511 75 G N 0.268 108.969 108.800 -0.164 0.000 2.175 75 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.244 75 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.244 75 G C 0.429 175.245 174.900 -0.140 0.000 0.982 75 G CA 0.305 45.324 45.100 -0.136 0.000 0.641 75 G HN 0.710 nan 8.290 nan 0.000 0.527 76 T N 0.519 114.979 114.554 -0.156 0.000 2.814 76 T HA 0.501 4.845 4.350 -0.010 0.000 0.297 76 T C 0.240 174.849 174.700 -0.153 0.000 0.956 76 T CA 0.165 62.180 62.100 -0.143 0.000 1.123 76 T CB 0.845 69.625 68.868 -0.147 0.000 0.902 76 T HN 0.318 nan 8.240 nan 0.000 0.528 77 E N 2.853 122.980 120.200 -0.121 0.000 2.301 77 E HA 0.448 4.792 4.350 -0.010 0.000 0.275 77 E C -0.841 175.706 176.600 -0.089 0.000 1.030 77 E CA -0.761 55.574 56.400 -0.108 0.000 0.852 77 E CB 1.066 30.719 29.700 -0.079 0.000 1.060 77 E HN 0.378 nan 8.360 nan 0.000 0.401 78 L N 1.647 122.820 121.223 -0.084 0.000 2.371 78 L HA 0.467 4.801 4.340 -0.010 0.000 0.262 78 L C -0.371 176.461 176.870 -0.063 0.000 1.006 78 L CA -0.429 54.367 54.840 -0.072 0.000 0.818 78 L CB 2.409 44.380 42.059 -0.146 0.000 1.354 78 L HN 0.447 nan 8.230 nan 0.000 0.415 79 T N 0.696 115.235 114.554 -0.026 0.000 2.912 79 T HA 0.904 5.248 4.350 -0.010 0.000 0.299 79 T C -0.371 174.288 174.700 -0.068 0.000 1.052 79 T CA -0.170 61.885 62.100 -0.075 0.000 0.996 79 T CB 2.044 70.875 68.868 -0.062 0.000 1.070 79 T HN 0.946 nan 8.240 nan 0.000 0.465 80 G N 1.172 109.817 108.800 -0.258 0.000 2.348 80 G HA2 0.607 4.562 3.960 -0.010 0.000 0.296 80 G HA3 0.607 4.562 3.960 -0.010 0.000 0.296 80 G C -1.141 173.375 174.900 -0.639 0.000 1.258 80 G CA -0.115 44.642 45.100 -0.572 0.000 0.868 80 G HN 0.967 nan 8.290 nan 0.000 0.488 81 T N -2.937 111.111 114.554 -0.844 0.000 2.883 81 T HA 0.660 5.005 4.350 -0.010 0.000 0.301 81 T C -1.679 172.702 174.700 -0.531 0.000 1.158 81 T CA -0.606 61.279 62.100 -0.359 0.000 1.007 81 T CB 2.268 71.047 68.868 -0.149 0.000 1.186 81 T HN 0.619 nan 8.240 nan 0.000 0.499 82 W N 0.511 121.694 121.300 -0.194 0.000 2.551 82 W HA 0.649 5.308 4.660 -0.002 0.000 0.330 82 W C 0.299 176.733 176.519 -0.142 0.000 1.063 82 W CA -0.384 56.804 57.345 -0.262 0.000 1.222 82 W CB 2.343 31.529 29.460 -0.457 0.000 1.349 82 W HN 0.851 nan 8.180 nan 0.000 0.536 83 T N 3.214 117.866 114.554 0.162 0.000 2.906 83 T HA 0.495 4.839 4.350 -0.010 0.000 0.295 83 T C -0.975 173.789 174.700 0.107 0.000 1.061 83 T CA -0.872 61.293 62.100 0.109 0.000 1.000 83 T CB 0.976 69.873 68.868 0.047 0.000 1.103 83 T HN 0.316 nan 8.240 nan 0.000 0.486 84 M N 4.254 123.920 119.600 0.109 0.000 2.105 84 M HA 0.386 4.860 4.480 -0.010 0.000 0.350 84 M C -0.634 175.726 176.300 0.100 0.000 1.308 84 M CA -0.242 55.130 55.300 0.120 0.000 1.108 84 M CB 0.171 32.866 32.600 0.158 0.000 1.622 84 M HN 0.573 nan 8.290 nan 0.000 0.468 85 E N 4.455 124.714 120.200 0.097 0.000 2.149 85 E HA 0.679 5.024 4.350 -0.010 0.000 0.255 85 E C 0.578 177.229 176.600 0.084 0.000 0.888 85 E CA -0.397 56.050 56.400 0.078 0.000 0.742 85 E CB 0.284 30.017 29.700 0.055 0.000 1.164 85 E HN 0.917 nan 8.360 nan 0.000 0.422 86 G N 4.712 113.558 108.800 0.077 0.000 2.651 86 G HA2 -0.509 3.445 3.960 -0.010 0.000 0.315 86 G HA3 -0.509 3.445 3.960 -0.010 0.000 0.315 86 G C 0.850 175.807 174.900 0.095 0.000 1.258 86 G CA 0.700 45.842 45.100 0.070 0.000 1.002 86 G HN 0.847 nan 8.290 nan 0.000 0.551 87 N N 1.113 119.861 118.700 0.080 0.000 2.521 87 N HA 0.124 4.858 4.740 -0.010 0.000 0.188 87 N C 0.682 176.302 175.510 0.183 0.000 1.146 87 N CA 1.483 54.582 53.050 0.083 0.000 0.893 87 N CB 0.145 38.641 38.487 0.016 0.000 0.975 87 N HN 0.763 nan 8.380 nan 0.000 0.451 88 K N -0.407 120.112 120.400 0.198 0.000 2.221 88 K HA 0.395 4.709 4.320 -0.010 0.000 0.243 88 K C -1.340 175.376 176.600 0.192 0.000 0.968 88 K CA -1.037 55.395 56.287 0.242 0.000 0.846 88 K CB 1.591 34.173 32.500 0.137 0.000 1.141 88 K HN -0.069 nan 8.250 nan 0.000 0.434 89 L N 2.581 123.845 121.223 0.068 0.000 2.265 89 L HA 0.330 4.665 4.340 -0.010 0.000 0.289 89 L C -1.275 175.700 176.870 0.175 0.000 1.033 89 L CA -0.469 54.325 54.840 -0.077 0.000 0.814 89 L CB 1.489 43.130 42.059 -0.696 0.000 1.203 89 L HN 0.299 nan 8.230 nan 0.000 0.423 90 V N 4.186 124.234 119.914 0.223 0.000 2.384 90 V HA 0.690 4.804 4.120 -0.010 0.000 0.287 90 V C 0.543 176.697 176.094 0.100 0.000 1.020 90 V CA -0.613 61.792 62.300 0.177 0.000 0.850 90 V CB 1.447 33.306 31.823 0.061 0.000 0.987 90 V HN 0.850 nan 8.190 nan 0.000 0.436 91 G N 3.851 112.529 108.800 -0.203 0.000 2.370 91 G HA2 0.593 4.547 3.960 -0.010 0.000 0.317 91 G HA3 0.593 4.547 3.960 -0.010 0.000 0.317 91 G C -0.592 173.843 174.900 -0.775 0.000 1.162 91 G CA -0.555 43.965 45.100 -0.967 0.000 0.922 91 G HN 0.618 nan 8.290 nan 0.000 0.454 92 K N 2.320 122.086 120.400 -1.056 0.000 2.425 92 K HA 0.467 4.781 4.320 -0.010 0.000 0.259 92 K C -1.287 174.729 176.600 -0.973 0.000 0.978 92 K CA -0.339 55.540 56.287 -0.680 0.000 0.883 92 K CB 1.412 33.667 32.500 -0.408 0.000 1.110 92 K HN 0.418 nan 8.250 nan 0.000 0.436 93 F N 1.042 120.825 119.950 -0.279 0.000 2.593 93 F HA 0.500 5.020 4.527 -0.011 0.000 0.320 93 F C 0.157 175.862 175.800 -0.157 0.000 1.060 93 F CA -0.974 56.861 58.000 -0.275 0.000 0.940 93 F CB 1.855 40.650 39.000 -0.342 0.000 1.268 93 F HN 0.005 nan 8.300 nan 0.000 0.475 94 K N 1.459 121.890 120.400 0.051 0.000 2.324 94 K HA 0.415 4.729 4.320 -0.010 0.000 0.253 94 K C -0.652 175.961 176.600 0.022 0.000 0.932 94 K CA -1.016 55.287 56.287 0.026 0.000 0.799 94 K CB 2.064 34.555 32.500 -0.016 0.000 1.154 94 K HN 0.514 nan 8.250 nan 0.000 0.425 95 R N 2.072 122.589 120.500 0.029 0.000 2.442 95 R HA 0.045 4.380 4.340 -0.010 0.000 0.291 95 R C 1.000 177.294 176.300 -0.011 0.000 1.069 95 R CA 0.004 56.101 56.100 -0.005 0.000 1.022 95 R CB 0.922 31.236 30.300 0.024 0.000 0.976 95 R HN 0.428 nan 8.270 nan 0.000 0.443 96 V N 3.068 122.965 119.914 -0.028 0.000 2.626 96 V HA -0.245 3.869 4.120 -0.010 0.000 0.252 96 V C 1.834 177.914 176.094 -0.023 0.000 1.067 96 V CA 2.204 64.488 62.300 -0.027 0.000 1.081 96 V CB -0.506 31.296 31.823 -0.035 0.000 0.686 96 V HN 0.778 nan 8.190 nan 0.000 0.468 97 D N 0.831 121.216 120.400 -0.025 0.000 2.149 97 D HA -0.153 4.481 4.640 -0.010 0.000 0.206 97 D C 1.451 177.745 176.300 -0.010 0.000 0.967 97 D CA 1.753 55.739 54.000 -0.022 0.000 0.848 97 D CB -0.722 40.059 40.800 -0.032 0.000 0.998 97 D HN 0.697 nan 8.370 nan 0.000 0.474 98 N N -1.788 116.913 118.700 0.002 0.000 2.171 98 N HA 0.183 4.917 4.740 -0.010 0.000 0.212 98 N C 1.226 176.742 175.510 0.010 0.000 1.184 98 N CA 0.166 53.222 53.050 0.009 0.000 0.888 98 N CB 0.886 39.386 38.487 0.022 0.000 1.038 98 N HN 0.250 nan 8.380 nan 0.000 0.517 99 G N 1.346 110.152 108.800 0.011 0.000 2.166 99 G HA2 -0.345 3.609 3.960 -0.010 0.000 0.260 99 G HA3 -0.345 3.609 3.960 -0.010 0.000 0.260 99 G C -0.187 174.722 174.900 0.016 0.000 0.986 99 G CA 0.503 45.606 45.100 0.006 0.000 0.683 99 G HN 0.426 nan 8.290 nan 0.000 0.527 100 K N 0.294 120.724 120.400 0.049 0.000 2.154 100 K HA 0.477 4.791 4.320 -0.010 0.000 0.264 100 K C 0.376 177.047 176.600 0.117 0.000 1.008 100 K CA -0.429 55.889 56.287 0.053 0.000 0.937 100 K CB 1.139 33.653 32.500 0.024 0.000 1.002 100 K HN 0.369 nan 8.250 nan 0.000 0.469 101 E N 2.255 122.498 120.200 0.072 0.000 2.249 101 E HA 0.177 4.522 4.350 -0.010 0.000 0.280 101 E C -1.342 175.383 176.600 0.209 0.000 1.016 101 E CA -0.759 55.695 56.400 0.090 0.000 0.830 101 E CB 0.745 30.454 29.700 0.017 0.000 1.081 101 E HN 0.151 nan 8.360 nan 0.000 0.395 102 L N 6.776 128.126 121.223 0.210 0.000 2.343 102 L HA 0.428 4.762 4.340 -0.010 0.000 0.278 102 L C -1.448 175.525 176.870 0.172 0.000 0.996 102 L CA -0.840 54.153 54.840 0.253 0.000 0.831 102 L CB 1.150 43.307 42.059 0.165 0.000 1.232 102 L HN 0.568 nan 8.230 nan 0.000 0.413 103 I N 4.582 125.249 120.570 0.162 0.000 2.377 103 I HA 0.634 4.799 4.170 -0.010 0.000 0.293 103 I C 0.181 176.368 176.117 0.116 0.000 0.987 103 I CA -0.543 60.805 61.300 0.080 0.000 1.185 103 I CB 1.462 39.495 38.000 0.055 0.000 1.341 103 I HN 0.744 nan 8.210 nan 0.000 0.455 104 A N 6.525 129.382 122.820 0.062 0.000 2.355 104 A HA 0.791 5.105 4.320 -0.010 0.000 0.317 104 A C -0.903 176.781 177.584 0.168 0.000 1.094 104 A CA -0.504 51.624 52.037 0.151 0.000 0.764 104 A CB 1.691 20.768 19.000 0.129 0.000 1.230 104 A HN 0.422 nan 8.150 nan 0.000 0.448 105 V N 2.473 122.495 119.914 0.179 0.000 2.604 105 V HA 0.552 4.667 4.120 -0.010 0.000 0.305 105 V C -0.057 176.106 176.094 0.114 0.000 1.043 105 V CA -0.575 61.821 62.300 0.159 0.000 0.888 105 V CB 1.824 33.694 31.823 0.078 0.000 0.995 105 V HN 0.927 nan 8.190 nan 0.000 0.429 106 R N 3.342 123.883 120.500 0.068 0.000 2.393 106 R HA 0.573 4.907 4.340 -0.010 0.000 0.315 106 R C -0.637 175.713 176.300 0.084 0.000 0.952 106 R CA -0.495 55.560 56.100 -0.075 0.000 0.842 106 R CB 1.974 32.004 30.300 -0.449 0.000 1.163 106 R HN 0.934 nan 8.270 nan 0.000 0.450 107 E N 4.475 124.747 120.200 0.119 0.000 2.293 107 E HA 0.349 4.694 4.350 -0.010 0.000 0.270 107 E C -1.115 175.526 176.600 0.069 0.000 0.879 107 E CA -0.906 55.596 56.400 0.170 0.000 0.756 107 E CB 2.033 31.784 29.700 0.085 0.000 1.208 107 E HN 0.534 nan 8.360 nan 0.000 0.428 108 I N 1.415 121.974 120.570 -0.018 0.000 2.488 108 I HA 0.452 4.616 4.170 -0.010 0.000 0.299 108 I C -1.042 175.054 176.117 -0.035 0.000 0.984 108 I CA -0.357 60.889 61.300 -0.091 0.000 1.250 108 I CB 1.614 39.503 38.000 -0.185 0.000 1.389 108 I HN 0.470 nan 8.210 nan 0.000 0.488 109 S N 5.053 120.754 115.700 0.001 0.000 2.524 109 S HA 0.472 4.937 4.470 -0.010 0.000 0.227 109 S C -0.103 174.526 174.600 0.048 0.000 1.304 109 S CA -0.099 58.111 58.200 0.018 0.000 1.185 109 S CB 1.004 64.213 63.200 0.015 0.000 1.104 109 S HN 1.215 nan 8.310 nan 0.000 0.475 110 G N 4.055 112.881 108.800 0.044 0.000 2.376 110 G HA2 -0.291 3.664 3.960 -0.010 0.000 0.226 110 G HA3 -0.291 3.664 3.960 -0.010 0.000 0.226 110 G C 0.647 175.603 174.900 0.092 0.000 0.268 110 G CA 1.156 46.290 45.100 0.056 0.000 1.066 110 G HN 1.166 nan 8.290 nan 0.000 0.474 111 N N -0.474 118.312 118.700 0.143 0.000 2.921 111 N HA -0.209 4.525 4.740 -0.010 0.000 0.205 111 N C -0.005 175.708 175.510 0.338 0.000 0.945 111 N CA 1.871 55.030 53.050 0.182 0.000 1.048 111 N CB -1.217 37.325 38.487 0.093 0.000 0.981 111 N HN 0.738 nan 8.380 nan 0.000 0.590 112 E N 0.812 121.174 120.200 0.270 0.000 2.199 112 E HA 0.480 4.825 4.350 -0.010 0.000 0.269 112 E C -0.850 175.797 176.600 0.078 0.000 0.899 112 E CA -0.816 55.734 56.400 0.250 0.000 0.772 112 E CB 2.370 32.151 29.700 0.135 0.000 1.155 112 E HN 0.278 nan 8.360 nan 0.000 0.408 113 L N 3.928 125.093 121.223 -0.097 0.000 2.287 113 L HA 0.367 4.701 4.340 -0.010 0.000 0.287 113 L C -1.257 175.572 176.870 -0.070 0.000 1.022 113 L CA -0.505 54.100 54.840 -0.391 0.000 0.814 113 L CB 0.681 42.059 42.059 -1.136 0.000 1.217 113 L HN 0.406 nan 8.230 nan 0.000 0.420 114 I N 4.568 125.103 120.570 -0.059 0.000 2.377 114 I HA 0.413 4.578 4.170 -0.010 0.000 0.293 114 I C -0.294 175.785 176.117 -0.063 0.000 0.987 114 I CA -0.379 60.907 61.300 -0.025 0.000 1.185 114 I CB 1.360 39.336 38.000 -0.039 0.000 1.341 114 I HN 0.668 nan 8.210 nan 0.000 0.455 115 Q N 4.325 124.074 119.800 -0.086 0.000 2.333 115 Q HA 0.492 4.826 4.340 -0.010 0.000 0.268 115 Q C -0.334 175.415 176.000 -0.420 0.000 1.007 115 Q CA -0.626 55.069 55.803 -0.180 0.000 0.810 115 Q CB 2.709 31.371 28.738 -0.127 0.000 1.264 115 Q HN 0.759 nan 8.270 nan 0.000 0.452 116 T N -0.527 113.843 114.554 -0.307 0.000 2.807 116 T HA 0.651 4.996 4.350 -0.010 0.000 0.279 116 T C -0.948 173.622 174.700 -0.218 0.000 0.993 116 T CA -0.541 61.356 62.100 -0.338 0.000 0.970 116 T CB 0.599 69.378 68.868 -0.149 0.000 0.950 116 T HN 0.306 nan 8.240 nan 0.000 0.441 117 Y N 1.202 121.376 120.300 -0.211 0.000 2.409 117 Y HA 0.702 5.245 4.550 -0.011 0.000 0.343 117 Y C 0.686 176.502 175.900 -0.140 0.000 0.973 117 Y CA -1.176 56.760 58.100 -0.273 0.000 1.064 117 Y CB 2.043 40.070 38.460 -0.723 0.000 1.207 117 Y HN 0.953 nan 8.280 nan 0.000 0.452 118 T N 0.069 114.788 114.554 0.276 0.000 2.886 118 T HA 0.688 5.032 4.350 -0.010 0.000 0.292 118 T C -1.919 173.092 174.700 0.518 0.000 1.012 118 T CA -0.768 61.541 62.100 0.348 0.000 0.982 118 T CB 1.531 70.511 68.868 0.187 0.000 1.018 118 T HN 0.620 nan 8.240 nan 0.000 0.451 119 Y N 2.089 122.596 120.300 0.345 0.000 2.348 119 Y HA 0.388 4.932 4.550 -0.010 0.000 0.321 119 Y C -0.418 175.529 175.900 0.078 0.000 1.163 119 Y CA -0.695 57.511 58.100 0.176 0.000 1.070 119 Y CB 1.239 39.749 38.460 0.084 0.000 1.250 119 Y HN 0.899 nan 8.280 nan 0.000 0.425 120 E N 4.208 124.176 120.200 -0.386 0.000 2.297 120 E HA -0.223 4.122 4.350 -0.010 0.000 0.228 120 E C 1.050 177.578 176.600 -0.120 0.000 1.213 120 E CA 1.599 57.778 56.400 -0.369 0.000 0.712 120 E CB -1.476 27.827 29.700 -0.660 0.000 1.202 120 E HN 1.503 nan 8.360 nan 0.000 0.376 121 G N -1.938 106.844 108.800 -0.030 0.000 2.162 121 G HA2 -0.357 3.597 3.960 -0.010 0.000 0.260 121 G HA3 -0.357 3.597 3.960 -0.010 0.000 0.260 121 G C 0.333 175.278 174.900 0.074 0.000 0.976 121 G CA 0.342 45.454 45.100 0.019 0.000 0.655 121 G HN 0.397 nan 8.290 nan 0.000 0.533 122 V N 0.247 120.245 119.914 0.141 0.000 2.459 122 V HA 0.677 4.791 4.120 -0.010 0.000 0.295 122 V C 0.121 176.404 176.094 0.314 0.000 1.029 122 V CA -0.619 61.813 62.300 0.220 0.000 0.874 122 V CB 1.890 33.869 31.823 0.261 0.000 0.985 122 V HN 0.387 nan 8.190 nan 0.000 0.438 123 E N 2.709 123.047 120.200 0.229 0.000 2.210 123 E HA 0.787 5.132 4.350 -0.010 0.000 0.266 123 E C -0.807 175.861 176.600 0.113 0.000 0.883 123 E CA -0.474 56.022 56.400 0.160 0.000 0.761 123 E CB 1.947 31.698 29.700 0.084 0.000 1.156 123 E HN 0.894 nan 8.360 nan 0.000 0.412 124 A N 3.928 126.738 122.820 -0.016 0.000 2.515 124 A HA 0.743 5.058 4.320 -0.010 0.000 0.296 124 A C -1.287 176.138 177.584 -0.266 0.000 1.094 124 A CA -0.794 51.207 52.037 -0.061 0.000 0.718 124 A CB 1.643 20.671 19.000 0.046 0.000 1.307 124 A HN 0.568 nan 8.150 nan 0.000 0.408 125 K N 0.550 120.793 120.400 -0.261 0.000 2.464 125 K HA 0.580 4.894 4.320 -0.010 0.000 0.253 125 K C -1.187 175.172 176.600 -0.402 0.000 0.933 125 K CA -0.660 55.408 56.287 -0.364 0.000 0.801 125 K CB 2.732 35.106 32.500 -0.209 0.000 1.271 125 K HN 0.700 nan 8.250 nan 0.000 0.430 126 R N 2.569 122.782 120.500 -0.479 0.000 2.534 126 R HA 0.502 4.836 4.340 -0.010 0.000 0.301 126 R C -0.603 175.529 176.300 -0.279 0.000 0.961 126 R CA -0.986 54.849 56.100 -0.442 0.000 0.871 126 R CB 1.137 31.122 30.300 -0.526 0.000 1.170 126 R HN 0.394 nan 8.270 nan 0.000 0.446 127 I N 3.590 123.967 120.570 -0.322 0.000 2.406 127 I HA 0.430 4.594 4.170 -0.010 0.000 0.290 127 I C -0.341 175.643 176.117 -0.221 0.000 0.999 127 I CA -0.843 60.370 61.300 -0.145 0.000 1.124 127 I CB 0.808 38.759 38.000 -0.082 0.000 1.289 127 I HN 0.487 nan 8.210 nan 0.000 0.441 128 F N 4.219 124.167 119.950 -0.004 0.000 2.522 128 F HA 0.533 5.057 4.527 -0.005 0.000 0.324 128 F C 0.567 176.509 175.800 0.237 0.000 1.077 128 F CA -0.859 57.207 58.000 0.111 0.000 0.944 128 F CB 2.168 41.258 39.000 0.149 0.000 1.175 128 F HN 0.208 nan 8.300 nan 0.000 0.468 129 K N 1.932 122.603 120.400 0.451 0.000 2.221 129 K HA 0.276 4.590 4.320 -0.010 0.000 0.258 129 K C -0.492 176.303 176.600 0.325 0.000 0.944 129 K CA -1.050 55.446 56.287 0.349 0.000 0.823 129 K CB 2.013 34.618 32.500 0.174 0.000 1.113 129 K HN 0.525 nan 8.250 nan 0.000 0.431 130 K N 2.646 123.118 120.400 0.119 0.000 2.451 130 K HA -0.030 4.284 4.320 -0.010 0.000 0.280 130 K C 0.242 176.723 176.600 -0.199 0.000 1.020 130 K CA 0.574 56.646 56.287 -0.359 0.000 1.008 130 K CB 0.562 32.761 32.500 -0.503 0.000 0.917 130 K HN 0.586 nan 8.250 nan 0.000 0.478 131 E N 0.000 120.056 120.200 -0.239 0.000 2.725 131 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 131 E CA 0.000 56.325 56.400 -0.126 0.000 0.976 131 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440