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 3lm1_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVTFDDGAYT GIREINFEYN SETAIGGLRV TYDLNGMPFV AEDHKSFITG DATA SEQUENCE FKPVKISLEF PSEYIVEVSG YVGKVEGYTV IRSLTFKTNK QTYGPYGVTN DATA SEQUENCE GTPFSLPIEN GLIVGFKGSI GYWLDYFSIY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.957 174.900 0.096 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 2 V N 1.897 121.886 119.914 0.125 0.000 2.406 2 V HA 0.489 4.609 4.120 0.000 0.000 0.272 2 V C 1.070 177.250 176.094 0.144 0.000 1.043 2 V CA 0.119 62.532 62.300 0.188 0.000 0.915 2 V CB 0.646 32.633 31.823 0.273 0.000 0.988 2 V HN 1.067 nan 8.190 nan 0.000 0.466 3 T N 3.202 117.829 114.554 0.120 0.000 2.899 3 T HA 0.655 5.005 4.350 0.000 0.000 0.295 3 T C -0.607 174.184 174.700 0.151 0.000 1.033 3 T CA -0.318 61.823 62.100 0.067 0.000 1.084 3 T CB 0.893 69.797 68.868 0.061 0.000 0.979 3 T HN 0.653 nan 8.240 nan 0.000 0.532 4 F N -1.303 118.614 119.950 -0.054 0.000 2.645 4 F HA 0.777 5.304 4.527 0.000 0.000 0.310 4 F C -1.664 174.119 175.800 -0.029 0.000 1.102 4 F CA -1.275 56.658 58.000 -0.112 0.000 0.952 4 F CB 1.884 40.549 39.000 -0.559 0.000 1.326 4 F HN 0.562 nan 8.300 nan 0.000 0.456 5 D N 1.679 122.176 120.400 0.161 0.000 2.365 5 D HA 0.205 4.845 4.640 0.000 0.000 0.235 5 D C -0.483 175.999 176.300 0.303 0.000 1.368 5 D CA -0.220 53.880 54.000 0.166 0.000 1.001 5 D CB 1.270 42.145 40.800 0.125 0.000 1.364 5 D HN 0.608 nan 8.370 nan 0.000 0.577 6 D N 2.071 122.721 120.400 0.416 0.000 2.224 6 D HA 0.181 4.821 4.640 0.000 0.000 0.205 6 D C 1.383 177.739 176.300 0.094 0.000 0.965 6 D CA 1.570 55.809 54.000 0.398 0.000 0.852 6 D CB 0.121 41.270 40.800 0.581 0.000 0.947 6 D HN 0.762 nan 8.370 nan 0.000 0.494 7 G N 0.045 108.724 108.800 -0.201 0.000 2.587 7 G HA2 0.132 4.092 3.960 0.000 0.000 0.212 7 G HA3 0.132 4.092 3.960 0.000 0.000 0.212 7 G C -0.647 173.559 174.900 -1.157 0.000 1.327 7 G CA -0.299 44.427 45.100 -0.623 0.000 0.898 7 G HN 0.523 nan 8.290 nan 0.000 0.551 8 A N -0.785 121.402 122.820 -1.055 0.000 2.325 8 A HA 0.966 5.287 4.320 0.000 0.000 0.333 8 A C -0.641 176.354 177.584 -0.981 0.000 1.155 8 A CA -0.227 51.317 52.037 -0.821 0.000 0.814 8 A CB 1.119 19.886 19.000 -0.389 0.000 1.206 8 A HN 1.386 nan 8.150 nan 0.000 0.482 9 Y N -0.769 119.300 120.300 -0.385 0.000 3.048 9 Y HA 0.472 5.022 4.550 0.000 0.000 0.305 9 Y C 1.720 177.559 175.900 -0.101 0.000 1.538 9 Y CA 0.182 58.112 58.100 -0.284 0.000 1.082 9 Y CB 0.879 39.130 38.460 -0.348 0.000 1.388 9 Y HN 0.604 nan 8.280 nan 0.000 0.557 10 T N -2.363 112.287 114.554 0.160 0.000 3.040 10 T HA 0.606 4.956 4.350 0.000 0.000 0.250 10 T C 0.455 175.299 174.700 0.240 0.000 1.058 10 T CA 0.405 62.597 62.100 0.154 0.000 0.988 10 T CB 0.085 69.039 68.868 0.143 0.000 0.993 10 T HN 0.968 nan 8.240 nan 0.000 0.519 11 G N 0.520 109.459 108.800 0.231 0.000 2.342 11 G HA2 0.508 4.468 3.960 0.000 0.000 0.297 11 G HA3 0.508 4.468 3.960 0.000 0.000 0.297 11 G C -2.177 172.829 174.900 0.177 0.000 1.313 11 G CA -1.092 44.187 45.100 0.299 0.000 0.830 11 G HN 0.293 nan 8.290 nan 0.000 0.506 12 I N 0.543 121.231 120.570 0.197 0.000 2.418 12 I HA 0.429 4.599 4.170 0.000 0.000 0.287 12 I C 0.991 177.096 176.117 -0.020 0.000 1.008 12 I CA -0.715 60.623 61.300 0.065 0.000 1.104 12 I CB 2.353 40.454 38.000 0.168 0.000 1.264 12 I HN 0.588 nan 8.210 nan 0.000 0.438 13 R N 2.772 123.156 120.500 -0.194 0.000 2.167 13 R HA 0.242 4.582 4.340 0.000 0.000 0.201 13 R C 0.239 176.460 176.300 -0.131 0.000 1.024 13 R CA 0.432 56.445 56.100 -0.145 0.000 1.053 13 R CB 0.707 30.872 30.300 -0.224 0.000 0.987 13 R HN 0.590 nan 8.270 nan 0.000 0.493 14 E N 0.333 120.400 120.200 -0.222 0.000 2.352 14 E HA 0.348 4.698 4.350 0.000 0.000 0.280 14 E C -1.574 174.822 176.600 -0.339 0.000 0.930 14 E CA -0.475 55.774 56.400 -0.252 0.000 0.765 14 E CB 1.902 31.471 29.700 -0.217 0.000 1.219 14 E HN -0.030 nan 8.360 nan 0.000 0.434 15 I N 3.525 123.878 120.570 -0.361 0.000 2.439 15 I HA 0.361 4.531 4.170 0.000 0.000 0.283 15 I C -0.894 175.049 176.117 -0.290 0.000 1.023 15 I CA -0.924 60.135 61.300 -0.401 0.000 1.100 15 I CB 1.546 39.204 38.000 -0.570 0.000 1.238 15 I HN 0.293 nan 8.210 nan 0.000 0.445 16 N N 7.664 126.218 118.700 -0.243 0.000 2.392 16 N HA 0.667 5.407 4.740 0.000 0.000 0.283 16 N C -1.043 174.410 175.510 -0.096 0.000 1.003 16 N CA -0.250 52.668 53.050 -0.220 0.000 0.892 16 N CB 2.202 40.555 38.487 -0.224 0.000 1.193 16 N HN 0.492 nan 8.380 nan 0.000 0.487 17 F N -1.456 118.341 119.950 -0.256 0.000 2.668 17 F HA 0.565 5.092 4.527 0.000 0.000 0.309 17 F C -0.543 175.173 175.800 -0.140 0.000 1.117 17 F CA -1.095 56.778 58.000 -0.213 0.000 0.951 17 F CB 1.269 40.153 39.000 -0.192 0.000 1.323 17 F HN 0.132 nan 8.300 nan 0.000 0.451 18 E N 1.042 121.233 120.200 -0.014 0.000 2.250 18 E HA 0.543 4.893 4.350 0.000 0.000 0.269 18 E C -1.737 174.961 176.600 0.164 0.000 1.018 18 E CA -0.906 55.422 56.400 -0.121 0.000 0.873 18 E CB 2.221 31.639 29.700 -0.470 0.000 1.134 18 E HN 0.688 nan 8.360 nan 0.000 0.403 19 Y N -0.822 119.579 120.300 0.167 0.000 2.624 19 Y HA 0.525 5.075 4.550 0.000 0.000 0.334 19 Y C -1.550 174.638 175.900 0.480 0.000 1.155 19 Y CA -1.261 57.058 58.100 0.365 0.000 1.046 19 Y CB 1.466 40.132 38.460 0.343 0.000 1.316 19 Y HN 0.344 nan 8.280 nan 0.000 0.457 20 N N 1.003 120.030 118.700 0.545 0.000 2.430 20 N HA 0.206 4.946 4.740 0.000 0.000 0.290 20 N C -0.711 174.988 175.510 0.315 0.000 1.063 20 N CA -0.369 52.858 53.050 0.296 0.000 0.883 20 N CB 2.329 40.952 38.487 0.227 0.000 1.465 20 N HN 0.785 nan 8.380 nan 0.000 0.493 21 S N 2.141 118.001 115.700 0.268 0.000 2.584 21 S HA -0.028 4.442 4.470 0.000 0.000 0.240 21 S C 0.873 175.548 174.600 0.124 0.000 0.975 21 S CA 0.775 59.109 58.200 0.224 0.000 0.949 21 S CB 0.102 63.418 63.200 0.194 0.000 0.761 21 S HN 0.654 nan 8.310 nan 0.000 0.536 22 E N -0.422 119.840 120.200 0.104 0.000 2.474 22 E HA 0.030 4.380 4.350 0.000 0.000 0.215 22 E C 1.665 178.282 176.600 0.028 0.000 0.867 22 E CA 0.777 57.210 56.400 0.054 0.000 1.135 22 E CB 0.583 30.309 29.700 0.043 0.000 1.147 22 E HN 0.590 nan 8.360 nan 0.000 0.534 23 T N -1.316 113.269 114.554 0.050 0.000 3.330 23 T HA 0.699 5.049 4.350 0.000 0.000 0.185 23 T C 0.642 175.280 174.700 -0.104 0.000 0.874 23 T CA 0.260 62.313 62.100 -0.078 0.000 1.268 23 T CB 0.452 69.299 68.868 -0.033 0.000 1.866 23 T HN 0.083 nan 8.240 nan 0.000 0.395 24 A N -0.187 122.651 122.820 0.031 0.000 2.588 24 A HA 0.632 4.952 4.320 0.000 0.000 0.309 24 A C -1.487 176.369 177.584 0.452 0.000 1.173 24 A CA -0.880 51.242 52.037 0.141 0.000 0.631 24 A CB 0.074 19.013 19.000 -0.101 0.000 1.364 24 A HN 0.477 nan 8.150 nan 0.000 0.526 25 I N 1.401 122.205 120.570 0.389 0.000 2.575 25 I HA 0.396 4.566 4.170 0.000 0.000 0.285 25 I C 1.197 177.460 176.117 0.243 0.000 1.085 25 I CA 0.936 62.447 61.300 0.350 0.000 1.403 25 I CB 0.238 38.378 38.000 0.234 0.000 1.409 25 I HN 0.872 nan 8.210 nan 0.000 0.557 26 G N 4.077 112.769 108.800 -0.181 0.000 3.271 26 G HA2 0.517 4.477 3.960 0.000 0.000 0.174 26 G HA3 0.517 4.477 3.960 0.000 0.000 0.174 26 G C 0.308 174.976 174.900 -0.387 0.000 1.385 26 G CA -0.139 44.517 45.100 -0.740 0.000 0.979 26 G HN 0.743 nan 8.290 nan 0.000 0.610 27 G N -1.174 107.352 108.800 -0.456 0.000 2.667 27 G HA2 0.466 4.426 3.960 0.000 0.000 0.250 27 G HA3 0.466 4.426 3.960 0.000 0.000 0.250 27 G C -1.102 173.699 174.900 -0.165 0.000 1.212 27 G CA 0.111 45.064 45.100 -0.245 0.000 0.874 27 G HN 0.929 nan 8.290 nan 0.000 0.561 28 L N -0.384 120.733 121.223 -0.177 0.000 2.482 28 L HA 0.809 5.149 4.340 0.000 0.000 0.263 28 L C -0.622 176.108 176.870 -0.234 0.000 0.957 28 L CA -0.931 53.801 54.840 -0.180 0.000 0.836 28 L CB 2.380 44.303 42.059 -0.227 0.000 1.324 28 L HN 0.661 nan 8.230 nan 0.000 0.406 29 R N 3.811 124.168 120.500 -0.239 0.000 2.510 29 R HA 0.799 5.139 4.340 0.000 0.000 0.294 29 R C -2.214 173.906 176.300 -0.300 0.000 1.056 29 R CA -0.436 55.499 56.100 -0.276 0.000 0.918 29 R CB 1.831 31.978 30.300 -0.256 0.000 1.187 29 R HN 0.455 nan 8.270 nan 0.000 0.437 30 V N 3.503 123.222 119.914 -0.326 0.000 2.513 30 V HA 0.522 4.642 4.120 0.000 0.000 0.299 30 V C -0.271 175.502 176.094 -0.535 0.000 1.035 30 V CA -0.660 61.330 62.300 -0.517 0.000 0.889 30 V CB 2.141 33.501 31.823 -0.771 0.000 0.988 30 V HN 0.839 nan 8.190 nan 0.000 0.440 31 T N 4.748 118.994 114.554 -0.514 0.000 2.770 31 T HA 0.559 4.909 4.350 0.000 0.000 0.297 31 T C -0.680 173.751 174.700 -0.448 0.000 0.997 31 T CA -0.032 61.849 62.100 -0.364 0.000 0.949 31 T CB 0.047 68.766 68.868 -0.248 0.000 0.941 31 T HN 0.412 nan 8.240 nan 0.000 0.457 32 Y N 1.426 121.581 120.300 -0.242 0.000 2.392 32 Y HA 0.458 5.008 4.550 0.000 0.000 0.323 32 Y C 0.766 176.510 175.900 -0.261 0.000 1.291 32 Y CA -1.161 56.758 58.100 -0.302 0.000 1.345 32 Y CB 0.753 38.812 38.460 -0.668 0.000 1.320 32 Y HN 0.510 nan 8.280 nan 0.000 0.518 33 D N 0.620 120.938 120.400 -0.136 0.000 2.168 33 D HA 0.402 5.042 4.640 0.000 0.000 0.246 33 D C -1.737 174.566 176.300 0.005 0.000 1.050 33 D CA -0.412 53.416 54.000 -0.287 0.000 0.857 33 D CB 1.008 41.256 40.800 -0.920 0.000 1.169 33 D HN 0.338 nan 8.370 nan 0.000 0.453 34 L N 3.920 125.183 121.223 0.067 0.000 2.401 34 L HA 0.437 4.777 4.340 0.000 0.000 0.263 34 L C -0.750 176.176 176.870 0.094 0.000 1.004 34 L CA -0.315 54.596 54.840 0.118 0.000 0.881 34 L CB 0.013 42.178 42.059 0.175 0.000 1.219 34 L HN 0.701 nan 8.230 nan 0.000 0.441 35 N N 3.960 122.715 118.700 0.092 0.000 2.725 35 N HA -0.189 4.551 4.740 0.000 0.000 0.251 35 N C 0.949 176.525 175.510 0.110 0.000 1.031 35 N CA 0.844 53.951 53.050 0.095 0.000 0.720 35 N CB -1.027 37.500 38.487 0.066 0.000 0.930 35 N HN 1.187 nan 8.380 nan 0.000 0.543 36 G N -2.287 106.601 108.800 0.147 0.000 2.195 36 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 36 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 36 G C -0.086 174.882 174.900 0.113 0.000 0.984 36 G CA 0.582 45.779 45.100 0.163 0.000 0.633 36 G HN 0.305 nan 8.290 nan 0.000 0.525 37 M N 0.898 120.543 119.600 0.075 0.000 2.518 37 M HA 0.464 4.944 4.480 0.000 0.000 0.300 37 M C -2.553 173.768 176.300 0.034 0.000 1.175 37 M CA -2.714 52.618 55.300 0.054 0.000 0.890 37 M CB 1.773 34.412 32.600 0.065 0.000 1.710 37 M HN -0.052 nan 8.290 nan 0.000 0.453 38 P HA 0.210 nan 4.420 nan 0.000 0.270 38 P C -1.194 176.155 177.300 0.082 0.000 1.223 38 P CA 0.046 63.139 63.100 -0.011 0.000 0.785 38 P CB 0.591 32.258 31.700 -0.054 0.000 0.923 39 F N 1.959 121.865 119.950 -0.073 0.000 2.831 39 F HA 0.238 4.765 4.527 0.000 0.000 0.346 39 F C -1.086 174.667 175.800 -0.077 0.000 1.224 39 F CA -0.895 57.084 58.000 -0.035 0.000 1.048 39 F CB 1.024 40.045 39.000 0.035 0.000 1.339 39 F HN -0.068 nan 8.300 nan 0.000 0.514 40 V N 6.572 126.310 119.914 -0.293 0.000 2.439 40 V HA 0.549 4.669 4.120 0.000 0.000 0.271 40 V C 0.848 176.848 176.094 -0.157 0.000 1.040 40 V CA 0.053 62.229 62.300 -0.207 0.000 1.002 40 V CB 0.235 31.918 31.823 -0.235 0.000 1.000 40 V HN 0.888 nan 8.190 nan 0.000 0.477 41 A N 4.367 127.228 122.820 0.068 0.000 2.280 41 A HA 0.408 4.728 4.320 0.000 0.000 0.268 41 A C 0.488 178.061 177.584 -0.018 0.000 1.111 41 A CA -0.454 51.713 52.037 0.217 0.000 0.814 41 A CB 0.228 19.468 19.000 0.400 0.000 1.093 41 A HN 0.886 nan 8.150 nan 0.000 0.498 42 E N 0.068 120.257 120.200 -0.019 0.000 2.413 42 E HA 0.026 4.376 4.350 0.000 0.000 0.263 42 E C -0.892 175.347 176.600 -0.602 0.000 1.015 42 E CA -0.333 55.932 56.400 -0.224 0.000 0.916 42 E CB 0.448 30.090 29.700 -0.095 0.000 0.947 42 E HN 0.500 nan 8.360 nan 0.000 0.440 43 D N 2.852 122.983 120.400 -0.448 0.000 2.339 43 D HA 0.022 4.662 4.640 0.000 0.000 0.256 43 D C -0.957 175.031 176.300 -0.520 0.000 1.214 43 D CA -0.115 53.615 54.000 -0.449 0.000 0.877 43 D CB 0.324 40.974 40.800 -0.250 0.000 1.111 43 D HN 0.389 nan 8.370 nan 0.000 0.478 44 H N 4.254 123.175 119.070 -0.248 0.000 2.818 44 H HA 0.217 4.773 4.556 0.000 0.000 0.269 44 H C 0.195 175.394 175.328 -0.215 0.000 1.277 44 H CA -0.312 55.564 56.048 -0.287 0.000 1.290 44 H CB 0.258 29.619 29.762 -0.668 0.000 1.479 44 H HN 0.213 nan 8.280 nan 0.000 0.507 45 K N 1.207 121.577 120.400 -0.050 0.000 2.185 45 K HA 0.187 4.507 4.320 0.000 0.000 0.271 45 K C 0.804 177.401 176.600 -0.005 0.000 1.013 45 K CA -0.371 55.888 56.287 -0.046 0.000 0.943 45 K CB 1.326 33.811 32.500 -0.025 0.000 0.998 45 K HN 0.339 nan 8.250 nan 0.000 0.468 46 S N 1.167 116.832 115.700 -0.058 0.000 2.614 46 S HA 0.158 4.629 4.470 0.000 0.000 0.265 46 S C 0.895 175.560 174.600 0.107 0.000 1.303 46 S CA -0.559 57.600 58.200 -0.068 0.000 1.000 46 S CB 0.251 63.374 63.200 -0.129 0.000 0.935 46 S HN 0.548 nan 8.310 nan 0.000 0.551 47 F N 1.219 121.035 119.950 -0.224 0.000 2.456 47 F HA 0.151 4.678 4.527 0.000 0.000 0.298 47 F C 1.023 176.569 175.800 -0.424 0.000 1.104 47 F CA -0.134 57.686 58.000 -0.300 0.000 1.435 47 F CB 0.063 38.861 39.000 -0.335 0.000 1.078 47 F HN 0.531 nan 8.300 nan 0.000 0.546 48 I N -2.934 117.483 120.570 -0.255 0.000 3.264 48 I HA 0.547 4.717 4.170 0.000 0.000 0.309 48 I C 0.170 176.261 176.117 -0.043 0.000 1.099 48 I CA -0.805 60.324 61.300 -0.284 0.000 0.989 48 I CB 1.736 39.395 38.000 -0.569 0.000 1.250 48 I HN -0.249 nan 8.210 nan 0.000 0.478 49 T N -2.196 112.285 114.554 -0.121 0.000 2.797 49 T HA 0.675 5.025 4.350 0.000 0.000 0.267 49 T C 0.900 175.435 174.700 -0.275 0.000 0.986 49 T CA -0.296 61.768 62.100 -0.060 0.000 0.999 49 T CB 0.698 69.531 68.868 -0.059 0.000 1.508 49 T HN 1.890 nan 8.240 nan 0.000 0.595 50 G N -0.220 108.464 108.800 -0.195 0.000 2.141 50 G HA2 -0.149 3.811 3.960 0.000 0.000 0.242 50 G HA3 -0.149 3.811 3.960 0.000 0.000 0.242 50 G C -0.184 174.517 174.900 -0.331 0.000 0.982 50 G CA -0.086 44.856 45.100 -0.263 0.000 0.662 50 G HN 0.606 nan 8.290 nan 0.000 0.527 51 F N 0.240 120.147 119.950 -0.072 0.000 2.411 51 F HA 0.660 5.187 4.527 0.000 0.000 0.324 51 F C 1.006 176.674 175.800 -0.220 0.000 1.086 51 F CA -0.587 57.343 58.000 -0.117 0.000 1.028 51 F CB 1.046 39.997 39.000 -0.080 0.000 1.284 51 F HN -0.180 nan 8.300 nan 0.000 0.501 52 K N 2.204 122.490 120.400 -0.190 0.000 2.293 52 K HA 0.384 4.704 4.320 0.000 0.000 0.267 52 K C -2.671 173.682 176.600 -0.412 0.000 1.010 52 K CA -1.707 54.337 56.287 -0.405 0.000 0.875 52 K CB 1.431 33.478 32.500 -0.756 0.000 1.106 52 K HN 0.147 nan 8.250 nan 0.000 0.450 53 P HA 0.162 nan 4.420 nan 0.000 0.282 53 P C -1.212 175.945 177.300 -0.238 0.000 1.249 53 P CA -0.608 62.358 63.100 -0.223 0.000 0.806 53 P CB 1.155 32.753 31.700 -0.171 0.000 0.984 54 V N 3.045 122.704 119.914 -0.425 0.000 2.709 54 V HA 0.430 4.551 4.120 0.000 0.000 0.308 54 V C -1.223 174.554 176.094 -0.529 0.000 1.062 54 V CA -0.728 61.258 62.300 -0.523 0.000 0.901 54 V CB 1.667 32.891 31.823 -0.998 0.000 1.003 54 V HN 0.365 nan 8.190 nan 0.000 0.425 55 K N 7.441 127.630 120.400 -0.350 0.000 2.449 55 K HA 0.556 4.876 4.320 0.000 0.000 0.257 55 K C -0.986 175.441 176.600 -0.287 0.000 0.989 55 K CA -0.390 55.720 56.287 -0.295 0.000 0.916 55 K CB 1.849 34.226 32.500 -0.205 0.000 1.136 55 K HN 0.604 nan 8.250 nan 0.000 0.439 56 I N 2.533 122.884 120.570 -0.364 0.000 2.281 56 I HA 0.067 4.238 4.170 0.000 0.000 0.293 56 I C -0.105 175.788 176.117 -0.374 0.000 1.085 56 I CA -0.194 60.816 61.300 -0.483 0.000 1.257 56 I CB 0.998 38.590 38.000 -0.680 0.000 1.430 56 I HN 0.422 nan 8.210 nan 0.000 0.489 57 S N 7.621 123.169 115.700 -0.253 0.000 2.409 57 S HA 0.428 4.899 4.470 0.000 0.000 0.308 57 S C 0.102 174.648 174.600 -0.089 0.000 1.080 57 S CA -0.572 57.540 58.200 -0.146 0.000 1.081 57 S CB 0.130 63.282 63.200 -0.080 0.000 1.009 57 S HN 0.373 nan 8.310 nan 0.000 0.502 58 L N 2.566 123.745 121.223 -0.073 0.000 2.395 58 L HA 0.329 4.669 4.340 0.000 0.000 0.269 58 L C 1.010 177.942 176.870 0.104 0.000 1.133 58 L CA -0.377 54.484 54.840 0.036 0.000 0.812 58 L CB 0.538 42.640 42.059 0.072 0.000 1.125 58 L HN 0.538 nan 8.230 nan 0.000 0.452 59 E N 2.147 122.422 120.200 0.125 0.000 1.865 59 E HA -0.016 4.334 4.350 0.000 0.000 0.269 59 E C 0.534 177.240 176.600 0.176 0.000 1.177 59 E CA -0.355 56.120 56.400 0.125 0.000 0.932 59 E CB 0.355 30.106 29.700 0.086 0.000 1.066 59 E HN 0.467 nan 8.360 nan 0.000 0.405 60 F N 7.145 127.132 119.950 0.061 0.000 2.034 60 F HA -0.234 4.293 4.527 0.000 0.000 0.298 60 F C -1.205 174.667 175.800 0.121 0.000 1.193 60 F CA 1.893 59.945 58.000 0.087 0.000 1.208 60 F CB -1.568 37.474 39.000 0.069 0.000 0.945 60 F HN 0.482 nan 8.300 nan 0.000 0.521 61 P HA -0.237 nan 4.420 nan 0.000 0.214 61 P C 2.093 179.243 177.300 -0.250 0.000 1.172 61 P CA 3.165 65.804 63.100 -0.768 0.000 0.925 61 P CB -0.470 30.997 31.700 -0.389 0.000 0.793 62 S N -1.332 114.320 115.700 -0.079 0.000 2.399 62 S HA -0.153 4.317 4.470 0.000 0.000 0.231 62 S C 0.954 175.601 174.600 0.077 0.000 1.022 62 S CA 0.700 58.918 58.200 0.030 0.000 0.983 62 S CB -0.861 62.350 63.200 0.017 0.000 0.803 62 S HN 0.238 nan 8.310 nan 0.000 0.480 63 E N 0.305 120.547 120.200 0.070 0.000 2.166 63 E HA 0.517 4.867 4.350 0.000 0.000 0.275 63 E C -1.444 175.240 176.600 0.140 0.000 0.941 63 E CA -1.075 55.332 56.400 0.012 0.000 0.784 63 E CB 1.026 30.759 29.700 0.055 0.000 1.115 63 E HN 0.570 nan 8.360 nan 0.000 0.399 64 Y N 1.288 121.667 120.300 0.131 0.000 2.571 64 Y HA 0.484 5.034 4.550 0.000 0.000 0.341 64 Y C -0.761 175.252 175.900 0.188 0.000 1.076 64 Y CA -1.380 56.820 58.100 0.167 0.000 1.029 64 Y CB 0.420 38.965 38.460 0.141 0.000 1.308 64 Y HN 0.296 nan 8.280 nan 0.000 0.461 65 I N 2.809 123.601 120.570 0.369 0.000 2.618 65 I HA 0.104 4.274 4.170 0.000 0.000 0.284 65 I C 0.959 177.282 176.117 0.343 0.000 1.146 65 I CA -0.175 61.328 61.300 0.340 0.000 1.425 65 I CB 1.120 39.369 38.000 0.415 0.000 1.383 65 I HN 0.781 nan 8.210 nan 0.000 0.562 66 V N 1.629 121.688 119.914 0.243 0.000 3.528 66 V HA 0.393 4.513 4.120 0.000 0.000 0.294 66 V C 0.240 176.436 176.094 0.169 0.000 1.404 66 V CA 0.119 62.549 62.300 0.218 0.000 1.065 66 V CB -0.256 31.657 31.823 0.150 0.000 0.904 66 V HN 0.889 nan 8.190 nan 0.000 0.435 67 E N -0.239 120.068 120.200 0.179 0.000 2.478 67 E HA 0.527 4.877 4.350 0.000 0.000 0.293 67 E C -2.246 174.426 176.600 0.120 0.000 1.011 67 E CA -0.475 56.004 56.400 0.131 0.000 0.834 67 E CB 2.665 32.410 29.700 0.075 0.000 1.226 67 E HN 0.027 nan 8.360 nan 0.000 0.419 68 V N 3.063 123.029 119.914 0.087 0.000 2.540 68 V HA 0.696 4.816 4.120 0.000 0.000 0.302 68 V C -0.315 175.745 176.094 -0.058 0.000 1.035 68 V CA -0.238 62.042 62.300 -0.035 0.000 0.873 68 V CB 1.473 33.361 31.823 0.109 0.000 0.992 68 V HN 0.761 nan 8.190 nan 0.000 0.428 69 S N 2.608 118.145 115.700 -0.271 0.000 2.671 69 S HA 1.044 5.514 4.470 0.000 0.000 0.277 69 S C -0.276 173.846 174.600 -0.797 0.000 1.165 69 S CA -0.125 57.746 58.200 -0.548 0.000 0.822 69 S CB 2.344 65.328 63.200 -0.361 0.000 1.150 69 S HN 1.592 nan 8.310 nan 0.000 0.479 70 G N -0.542 107.513 108.800 -1.240 0.000 2.356 70 G HA2 0.476 4.436 3.960 0.000 0.000 0.281 70 G HA3 0.476 4.436 3.960 0.000 0.000 0.281 70 G C -2.598 171.974 174.900 -0.546 0.000 1.246 70 G CA -0.640 44.064 45.100 -0.660 0.000 0.889 70 G HN 0.686 nan 8.290 nan 0.000 0.486 71 Y N -1.263 119.036 120.300 -0.003 0.000 2.512 71 Y HA 0.654 5.204 4.550 0.000 0.000 0.348 71 Y C -0.111 175.980 175.900 0.317 0.000 0.990 71 Y CA -0.742 57.454 58.100 0.159 0.000 1.033 71 Y CB 2.774 41.276 38.460 0.069 0.000 1.259 71 Y HN 0.371 nan 8.280 nan 0.000 0.461 72 V N 2.518 122.673 119.914 0.402 0.000 2.448 72 V HA 0.934 5.054 4.120 0.000 0.000 0.295 72 V C -0.016 176.203 176.094 0.208 0.000 1.025 72 V CA -0.304 62.163 62.300 0.278 0.000 0.859 72 V CB 1.240 33.175 31.823 0.186 0.000 0.988 72 V HN 0.933 nan 8.190 nan 0.000 0.431 73 G N 3.894 112.790 108.800 0.159 0.000 2.645 73 G HA2 0.536 4.496 3.960 0.000 0.000 0.292 73 G HA3 0.536 4.496 3.960 0.000 0.000 0.292 73 G C -1.595 173.343 174.900 0.063 0.000 1.415 73 G CA -0.872 44.291 45.100 0.105 0.000 0.785 73 G HN 0.495 nan 8.290 nan 0.000 0.483 74 K N -0.472 119.949 120.400 0.034 0.000 2.143 74 K HA 0.647 4.967 4.320 0.000 0.000 0.272 74 K C -1.051 175.521 176.600 -0.045 0.000 1.001 74 K CA -0.595 55.701 56.287 0.016 0.000 0.915 74 K CB 2.276 34.785 32.500 0.016 0.000 1.047 74 K HN 0.174 nan 8.250 nan 0.000 0.458 75 V N 3.235 123.100 119.914 -0.081 0.000 2.524 75 V HA 0.093 4.213 4.120 0.000 0.000 0.297 75 V C -0.225 175.848 176.094 -0.036 0.000 1.035 75 V CA -0.640 61.522 62.300 -0.231 0.000 0.867 75 V CB 1.221 32.594 31.823 -0.751 0.000 1.004 75 V HN 0.932 nan 8.190 nan 0.000 0.426 76 E N 3.404 123.629 120.200 0.042 0.000 2.586 76 E HA -0.295 4.055 4.350 0.000 0.000 0.259 76 E C 1.221 177.919 176.600 0.164 0.000 1.107 76 E CA 0.861 57.364 56.400 0.173 0.000 0.754 76 E CB -1.386 28.522 29.700 0.346 0.000 1.335 76 E HN 1.666 nan 8.360 nan 0.000 0.411 77 G N -0.895 107.934 108.800 0.048 0.000 2.199 77 G HA2 -0.361 3.600 3.960 0.000 0.000 0.254 77 G HA3 -0.361 3.600 3.960 0.000 0.000 0.254 77 G C -0.096 174.714 174.900 -0.150 0.000 0.982 77 G CA 0.524 45.576 45.100 -0.079 0.000 0.632 77 G HN 0.283 nan 8.290 nan 0.000 0.529 78 Y N 1.478 121.808 120.300 0.050 0.000 2.320 78 Y HA 0.564 5.115 4.550 0.000 0.000 0.334 78 Y C 1.013 176.953 175.900 0.066 0.000 1.055 78 Y CA -0.240 57.913 58.100 0.088 0.000 1.143 78 Y CB 1.562 40.133 38.460 0.185 0.000 1.193 78 Y HN 0.011 nan 8.280 nan 0.000 0.477 79 T N 4.982 119.659 114.554 0.205 0.000 2.752 79 T HA 0.483 4.833 4.350 0.000 0.000 0.295 79 T C -0.179 174.643 174.700 0.203 0.000 0.923 79 T CA -0.373 61.819 62.100 0.154 0.000 1.112 79 T CB -0.364 68.571 68.868 0.111 0.000 0.884 79 T HN 0.550 nan 8.240 nan 0.000 0.525 80 V N 0.988 121.008 119.914 0.177 0.000 3.202 80 V HA 0.691 4.811 4.120 0.000 0.000 0.306 80 V C -0.928 175.288 176.094 0.205 0.000 1.283 80 V CA -1.557 60.870 62.300 0.211 0.000 1.065 80 V CB 1.473 33.445 31.823 0.249 0.000 1.079 80 V HN 0.514 nan 8.190 nan 0.000 0.448 81 I N 2.232 122.954 120.570 0.253 0.000 2.436 81 I HA 0.446 4.616 4.170 0.000 0.000 0.289 81 I C 1.530 177.805 176.117 0.263 0.000 1.083 81 I CA 0.457 61.942 61.300 0.307 0.000 1.372 81 I CB 0.661 38.885 38.000 0.373 0.000 1.408 81 I HN 0.616 nan 8.210 nan 0.000 0.516 82 R N 2.462 123.113 120.500 0.252 0.000 2.223 82 R HA 0.233 4.573 4.340 0.000 0.000 0.198 82 R C 0.457 176.890 176.300 0.221 0.000 0.984 82 R CA 0.250 56.462 56.100 0.187 0.000 1.018 82 R CB 0.336 30.710 30.300 0.125 0.000 0.945 82 R HN 0.592 nan 8.270 nan 0.000 0.479 83 S N 0.081 115.940 115.700 0.264 0.000 2.541 83 S HA 0.608 5.078 4.470 0.000 0.000 0.271 83 S C -1.607 173.105 174.600 0.186 0.000 1.133 83 S CA -0.698 57.637 58.200 0.224 0.000 0.876 83 S CB 1.290 64.601 63.200 0.184 0.000 1.105 83 S HN 0.051 nan 8.310 nan 0.000 0.470 84 L N 2.471 123.776 121.223 0.136 0.000 2.455 84 L HA 0.618 4.958 4.340 0.000 0.000 0.264 84 L C -0.998 175.894 176.870 0.036 0.000 0.968 84 L CA -0.554 54.277 54.840 -0.015 0.000 0.827 84 L CB 2.749 44.708 42.059 -0.166 0.000 1.317 84 L HN 0.636 nan 8.230 nan 0.000 0.407 85 T N 2.107 116.562 114.554 -0.166 0.000 2.928 85 T HA 0.557 4.907 4.350 0.000 0.000 0.296 85 T C -1.003 173.597 174.700 -0.166 0.000 1.000 85 T CA -0.350 61.724 62.100 -0.043 0.000 0.989 85 T CB 0.923 69.751 68.868 -0.067 0.000 1.005 85 T HN 0.107 nan 8.240 nan 0.000 0.442 86 F N 2.755 122.847 119.950 0.237 0.000 2.402 86 F HA 0.504 5.031 4.527 0.000 0.000 0.355 86 F C 0.523 176.484 175.800 0.267 0.000 1.123 86 F CA -0.911 57.245 58.000 0.261 0.000 1.021 86 F CB 1.446 40.632 39.000 0.309 0.000 1.160 86 F HN 0.227 nan 8.300 nan 0.000 0.451 87 K N 2.984 123.567 120.400 0.305 0.000 2.235 87 K HA 0.538 4.858 4.320 0.000 0.000 0.266 87 K C -0.145 176.578 176.600 0.205 0.000 0.980 87 K CA -0.372 56.029 56.287 0.191 0.000 0.849 87 K CB 1.198 33.751 32.500 0.089 0.000 1.098 87 K HN 0.775 nan 8.250 nan 0.000 0.445 88 T N -0.359 114.286 114.554 0.152 0.000 2.870 88 T HA 0.196 4.546 4.350 0.000 0.000 0.277 88 T C 1.057 175.721 174.700 -0.060 0.000 1.000 88 T CA -0.681 61.466 62.100 0.078 0.000 0.982 88 T CB 0.765 69.715 68.868 0.137 0.000 1.249 88 T HN 0.670 nan 8.240 nan 0.000 0.589 89 N N 0.075 118.634 118.700 -0.234 0.000 2.515 89 N HA -0.009 4.731 4.740 0.000 0.000 0.185 89 N C 0.952 176.375 175.510 -0.144 0.000 1.109 89 N CA 0.268 53.172 53.050 -0.244 0.000 0.903 89 N CB -0.089 38.093 38.487 -0.507 0.000 0.969 89 N HN 0.401 nan 8.380 nan 0.000 0.450 90 K N -0.132 120.203 120.400 -0.109 0.000 2.350 90 K HA 0.135 4.455 4.320 0.000 0.000 0.196 90 K C 0.932 177.483 176.600 -0.081 0.000 1.084 90 K CA 0.587 56.833 56.287 -0.070 0.000 0.967 90 K CB 0.671 33.151 32.500 -0.034 0.000 0.950 90 K HN 0.643 nan 8.250 nan 0.000 0.512 91 Q N -1.231 118.501 119.800 -0.113 0.000 2.869 91 Q HA 0.300 4.640 4.340 0.000 0.000 0.322 91 Q C -1.360 174.489 176.000 -0.252 0.000 0.832 91 Q CA -0.758 54.926 55.803 -0.198 0.000 0.791 91 Q CB 0.963 29.530 28.738 -0.286 0.000 1.412 91 Q HN -0.185 nan 8.270 nan 0.000 0.483 92 T N 1.270 115.642 114.554 -0.302 0.000 2.807 92 T HA 0.490 4.840 4.350 0.000 0.000 0.279 92 T C -1.535 172.951 174.700 -0.357 0.000 0.993 92 T CA -0.296 61.674 62.100 -0.216 0.000 0.970 92 T CB 0.332 69.140 68.868 -0.099 0.000 0.950 92 T HN 0.356 nan 8.240 nan 0.000 0.441 93 Y N 2.298 122.689 120.300 0.151 0.000 2.751 93 Y HA 0.428 4.978 4.550 0.000 0.000 0.333 93 Y C 1.535 177.465 175.900 0.050 0.000 1.122 93 Y CA -0.685 57.545 58.100 0.217 0.000 1.367 93 Y CB -0.153 38.555 38.460 0.412 0.000 1.242 93 Y HN 0.922 nan 8.280 nan 0.000 0.505 94 G N 4.573 113.295 108.800 -0.130 0.000 3.365 94 G HA2 -0.118 3.842 3.960 0.000 0.000 0.238 94 G HA3 -0.118 3.842 3.960 0.000 0.000 0.238 94 G C -2.316 172.244 174.900 -0.565 0.000 1.264 94 G CA -1.007 43.909 45.100 -0.307 0.000 0.876 94 G HN 0.366 nan 8.290 nan 0.000 0.610 95 P HA 0.085 nan 4.420 nan 0.000 0.266 95 P C -1.229 175.763 177.300 -0.513 0.000 1.195 95 P CA 0.556 63.475 63.100 -0.301 0.000 0.768 95 P CB 0.306 31.916 31.700 -0.151 0.000 0.838 96 Y N 1.339 121.599 120.300 -0.067 0.000 2.361 96 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 96 Y C 1.215 177.047 175.900 -0.113 0.000 0.965 96 Y CA 0.215 58.108 58.100 -0.344 0.000 1.091 96 Y CB 2.174 40.407 38.460 -0.378 0.000 1.182 96 Y HN 0.868 nan 8.280 nan 0.000 0.450 97 G N 0.618 109.483 108.800 0.108 0.000 2.418 97 G HA2 -0.090 3.870 3.960 0.000 0.000 0.206 97 G HA3 -0.090 3.870 3.960 0.000 0.000 0.206 97 G C -1.824 173.172 174.900 0.160 0.000 1.202 97 G CA -0.756 44.524 45.100 0.300 0.000 1.061 97 G HN 0.600 nan 8.290 nan 0.000 0.563 98 V N 1.581 121.564 119.914 0.115 0.000 2.334 98 V HA 0.524 4.645 4.120 0.000 0.000 0.281 98 V C 1.073 177.111 176.094 -0.093 0.000 1.016 98 V CA 0.403 62.710 62.300 0.012 0.000 0.832 98 V CB 0.983 32.813 31.823 0.012 0.000 0.999 98 V HN 1.449 nan 8.190 nan 0.000 0.439 99 T N 0.987 115.400 114.554 -0.236 0.000 4.309 99 T HA 0.271 4.621 4.350 0.000 0.000 0.242 99 T C 0.161 174.285 174.700 -0.959 0.000 1.142 99 T CA -0.365 61.335 62.100 -0.668 0.000 1.042 99 T CB -0.892 67.658 68.868 -0.530 0.000 1.366 99 T HN 0.494 nan 8.240 nan 0.000 0.942 100 N N 0.602 118.965 118.700 -0.562 0.000 2.225 100 N HA 0.717 5.458 4.740 0.000 0.000 0.298 100 N C 0.445 175.972 175.510 0.027 0.000 1.076 100 N CA 0.163 53.045 53.050 -0.280 0.000 0.792 100 N CB 2.199 40.612 38.487 -0.123 0.000 1.498 100 N HN 0.644 nan 8.380 nan 0.000 0.474 101 G N 0.314 109.219 108.800 0.175 0.000 2.317 101 G HA2 -0.161 3.799 3.960 0.000 0.000 0.196 101 G HA3 -0.161 3.799 3.960 0.000 0.000 0.196 101 G C -1.268 173.827 174.900 0.325 0.000 1.255 101 G CA -0.649 44.598 45.100 0.245 0.000 1.243 101 G HN 0.489 nan 8.290 nan 0.000 0.535 102 T N 4.597 119.298 114.554 0.245 0.000 2.749 102 T HA 0.655 5.005 4.350 0.000 0.000 0.287 102 T C -2.244 172.421 174.700 -0.058 0.000 0.970 102 T CA -0.517 61.647 62.100 0.107 0.000 0.980 102 T CB 2.133 71.049 68.868 0.079 0.000 0.924 102 T HN 0.557 nan 8.240 nan 0.000 0.456 103 P HA 0.485 nan 4.420 nan 0.000 0.276 103 P C -1.046 176.139 177.300 -0.192 0.000 1.244 103 P CA -0.493 62.194 63.100 -0.688 0.000 0.801 103 P CB 0.617 31.901 31.700 -0.694 0.000 1.006 104 F N -1.895 117.882 119.950 -0.287 0.000 2.678 104 F HA 0.680 5.207 4.527 0.000 0.000 0.308 104 F C -1.579 174.153 175.800 -0.114 0.000 1.118 104 F CA -0.962 56.947 58.000 -0.152 0.000 0.959 104 F CB 1.331 40.267 39.000 -0.107 0.000 1.305 104 F HN 0.461 nan 8.300 nan 0.000 0.443 105 S N 2.648 118.399 115.700 0.086 0.000 2.535 105 S HA 0.701 5.172 4.470 0.000 0.000 0.272 105 S C -2.114 172.551 174.600 0.108 0.000 1.149 105 S CA -0.725 57.476 58.200 0.002 0.000 0.888 105 S CB 1.751 64.900 63.200 -0.085 0.000 1.110 105 S HN 1.403 nan 8.310 nan 0.000 0.463 106 L N 3.172 124.467 121.223 0.121 0.000 2.408 106 L HA 0.579 4.919 4.340 0.000 0.000 0.257 106 L C -2.723 174.200 176.870 0.088 0.000 1.053 106 L CA -1.714 53.192 54.840 0.111 0.000 0.922 106 L CB 1.222 43.370 42.059 0.148 0.000 1.261 106 L HN 0.518 nan 8.230 nan 0.000 0.458 107 P HA 0.281 nan 4.420 nan 0.000 0.279 107 P C -0.717 176.625 177.300 0.071 0.000 1.239 107 P CA -0.069 63.067 63.100 0.061 0.000 0.789 107 P CB 1.533 33.256 31.700 0.039 0.000 0.933 108 I N 2.464 123.089 120.570 0.092 0.000 2.382 108 I HA 0.205 4.375 4.170 0.000 0.000 0.285 108 I C 1.590 177.761 176.117 0.091 0.000 1.007 108 I CA -0.339 61.017 61.300 0.093 0.000 1.142 108 I CB 1.775 39.849 38.000 0.124 0.000 1.289 108 I HN 0.415 nan 8.210 nan 0.000 0.453 109 E N 4.345 124.584 120.200 0.066 0.000 2.112 109 E HA -0.059 4.291 4.350 0.000 0.000 0.190 109 E C 0.184 176.821 176.600 0.061 0.000 0.979 109 E CA 0.793 57.228 56.400 0.059 0.000 0.814 109 E CB 0.435 30.159 29.700 0.040 0.000 0.762 109 E HN 0.612 nan 8.360 nan 0.000 0.460 110 N N -1.163 117.567 118.700 0.050 0.000 2.406 110 N HA 0.433 5.173 4.740 0.000 0.000 0.283 110 N C -1.206 174.319 175.510 0.025 0.000 1.074 110 N CA 0.505 53.575 53.050 0.034 0.000 0.916 110 N CB 2.010 40.509 38.487 0.020 0.000 1.639 110 N HN 0.234 nan 8.380 nan 0.000 0.485 111 G N 0.750 109.554 108.800 0.007 0.000 2.355 111 G HA2 0.179 4.139 3.960 0.000 0.000 0.619 111 G HA3 0.179 4.139 3.960 0.000 0.000 0.619 111 G C -2.173 172.736 174.900 0.016 0.000 1.337 111 G CA -0.866 44.239 45.100 0.009 0.000 0.993 111 G HN 0.527 nan 8.290 nan 0.000 0.599 112 L N -0.158 121.086 121.223 0.035 0.000 2.409 112 L HA 0.596 4.936 4.340 0.000 0.000 0.262 112 L C 0.268 177.204 176.870 0.111 0.000 0.992 112 L CA -1.049 53.835 54.840 0.073 0.000 0.817 112 L CB 2.323 44.413 42.059 0.052 0.000 1.350 112 L HN 0.552 nan 8.230 nan 0.000 0.411 113 I N 2.858 123.519 120.570 0.152 0.000 2.452 113 I HA 0.044 4.214 4.170 0.000 0.000 0.287 113 I C 0.848 177.068 176.117 0.172 0.000 1.079 113 I CA -0.031 61.342 61.300 0.122 0.000 1.387 113 I CB 1.193 39.267 38.000 0.122 0.000 1.404 113 I HN 0.460 nan 8.210 nan 0.000 0.522 114 V N 2.626 122.635 119.914 0.159 0.000 3.253 114 V HA 0.683 4.804 4.120 0.000 0.000 0.320 114 V C 0.333 176.527 176.094 0.167 0.000 1.442 114 V CA 0.033 62.452 62.300 0.197 0.000 1.097 114 V CB 0.023 31.920 31.823 0.124 0.000 1.008 114 V HN 0.862 nan 8.190 nan 0.000 0.463 115 G N -0.242 108.666 108.800 0.181 0.000 2.377 115 G HA2 0.552 4.512 3.960 0.000 0.000 0.297 115 G HA3 0.552 4.512 3.960 0.000 0.000 0.297 115 G C -1.862 173.186 174.900 0.247 0.000 1.547 115 G CA -0.580 44.613 45.100 0.155 0.000 0.833 115 G HN 0.091 nan 8.290 nan 0.000 0.583 116 F N 0.286 120.543 119.950 0.513 0.000 2.588 116 F HA 0.823 5.350 4.527 0.000 0.000 0.314 116 F C 0.368 176.468 175.800 0.501 0.000 1.069 116 F CA -0.685 57.650 58.000 0.558 0.000 0.931 116 F CB 3.016 42.344 39.000 0.548 0.000 1.260 116 F HN 0.724 nan 8.300 nan 0.000 0.465 117 K N 0.448 121.127 120.400 0.466 0.000 2.556 117 K HA 0.953 5.273 4.320 0.000 0.000 0.274 117 K C -0.849 175.405 176.600 -0.578 0.000 0.966 117 K CA -1.002 55.165 56.287 -0.201 0.000 0.865 117 K CB 2.568 35.090 32.500 0.036 0.000 1.444 117 K HN 0.893 nan 8.250 nan 0.000 0.433 118 G N 0.023 107.996 108.800 -1.380 0.000 2.452 118 G HA2 0.351 4.312 3.960 0.000 0.000 0.224 118 G HA3 0.351 4.312 3.960 0.000 0.000 0.224 118 G C -1.656 172.762 174.900 -0.803 0.000 1.208 118 G CA -0.077 44.583 45.100 -0.733 0.000 0.946 118 G HN 0.785 nan 8.290 nan 0.000 0.481 119 S N -0.984 114.372 115.700 -0.573 0.000 2.533 119 S HA 0.776 5.246 4.470 0.000 0.000 0.271 119 S C -1.565 172.964 174.600 -0.117 0.000 1.143 119 S CA -0.643 57.329 58.200 -0.381 0.000 0.891 119 S CB 1.208 63.892 63.200 -0.860 0.000 1.105 119 S HN 0.841 nan 8.310 nan 0.000 0.468 120 I N 3.260 123.810 120.570 -0.033 0.000 2.607 120 I HA 0.546 4.716 4.170 0.000 0.000 0.290 120 I C 0.682 176.584 176.117 -0.358 0.000 1.129 120 I CA -0.772 60.461 61.300 -0.111 0.000 1.042 120 I CB 2.134 40.101 38.000 -0.055 0.000 1.242 120 I HN 0.807 nan 8.210 nan 0.000 0.421 121 G N 2.905 111.356 108.800 -0.581 0.000 2.851 121 G HA2 0.110 4.071 3.960 0.000 0.000 0.208 121 G HA3 0.110 4.071 3.960 0.000 0.000 0.208 121 G C 0.257 174.490 174.900 -1.112 0.000 1.894 121 G CA 0.373 44.623 45.100 -1.418 0.000 0.732 121 G HN 0.432 nan 8.290 nan 0.000 0.802 122 Y N -0.353 119.362 120.300 -0.975 0.000 2.263 122 Y HA 0.229 4.779 4.550 0.000 0.000 0.292 122 Y C 0.887 176.193 175.900 -0.990 0.000 1.130 122 Y CA 0.049 57.527 58.100 -1.036 0.000 1.179 122 Y CB 0.209 37.627 38.460 -1.736 0.000 0.998 122 Y HN 0.169 nan 8.280 nan 0.000 0.532 123 W N -1.588 119.759 121.300 0.078 0.000 3.017 123 W HA 0.374 5.034 4.660 0.000 0.000 0.341 123 W C -1.034 175.478 176.519 -0.012 0.000 1.180 123 W CA -1.795 55.597 57.345 0.078 0.000 1.097 123 W CB 0.650 30.209 29.460 0.166 0.000 1.468 123 W HN -0.466 nan 8.180 nan 0.000 0.584 124 L N 2.902 124.280 121.223 0.260 0.000 2.530 124 L HA 0.052 4.392 4.340 0.000 0.000 0.273 124 L C 1.009 177.992 176.870 0.189 0.000 1.141 124 L CA 0.945 55.883 54.840 0.164 0.000 0.905 124 L CB -0.147 42.011 42.059 0.166 0.000 1.202 124 L HN 0.250 nan 8.230 nan 0.000 0.473 125 D N 4.619 125.059 120.400 0.067 0.000 2.103 125 D HA -0.045 4.595 4.640 0.000 0.000 0.199 125 D C -0.259 176.156 176.300 0.192 0.000 0.978 125 D CA 1.877 55.931 54.000 0.090 0.000 0.829 125 D CB 0.030 40.795 40.800 -0.058 0.000 0.981 125 D HN 0.647 nan 8.370 nan 0.000 0.464 126 Y N -1.617 118.781 120.300 0.163 0.000 2.741 126 Y HA 0.475 5.025 4.550 0.000 0.000 0.339 126 Y C -1.500 174.528 175.900 0.213 0.000 1.226 126 Y CA -1.973 56.189 58.100 0.104 0.000 1.072 126 Y CB 0.643 39.084 38.460 -0.033 0.000 1.331 126 Y HN -0.115 nan 8.280 nan 0.000 0.453 127 F N -1.148 118.937 119.950 0.224 0.000 2.693 127 F HA 0.892 5.419 4.527 0.000 0.000 0.309 127 F C -1.572 174.298 175.800 0.115 0.000 1.129 127 F CA -0.978 57.120 58.000 0.163 0.000 0.948 127 F CB 1.708 40.851 39.000 0.238 0.000 1.315 127 F HN 0.577 nan 8.300 nan 0.000 0.447 128 S N 1.499 117.300 115.700 0.168 0.000 2.634 128 S HA 0.811 5.281 4.470 0.000 0.000 0.296 128 S C -1.138 173.580 174.600 0.195 0.000 1.104 128 S CA -0.812 57.388 58.200 -0.001 0.000 0.920 128 S CB 1.966 65.119 63.200 -0.078 0.000 1.111 128 S HN 0.612 nan 8.310 nan 0.000 0.493 129 I N 1.829 122.428 120.570 0.049 0.000 2.498 129 I HA 0.354 4.524 4.170 0.000 0.000 0.290 129 I C -1.431 174.682 176.117 -0.006 0.000 1.032 129 I CA -0.651 60.664 61.300 0.026 0.000 1.073 129 I CB 1.380 39.395 38.000 0.025 0.000 1.251 129 I HN 0.553 nan 8.210 nan 0.000 0.426 130 Y N 6.256 126.503 120.300 -0.089 0.000 2.359 130 Y HA 0.449 4.999 4.550 0.000 0.000 0.334 130 Y C -0.034 175.842 175.900 -0.039 0.000 1.058 130 Y CA -0.073 57.998 58.100 -0.048 0.000 1.244 130 Y CB 0.726 39.168 38.460 -0.030 0.000 1.187 130 Y HN 0.270 nan 8.280 nan 0.000 0.510 131 L N 2.811 124.087 121.223 0.088 0.000 2.346 131 L HA 0.733 5.073 4.340 0.000 0.000 0.274 131 L C -0.188 176.719 176.870 0.062 0.000 1.007 131 L CA -0.648 54.232 54.840 0.065 0.000 0.818 131 L CB 2.088 44.165 42.059 0.030 0.000 1.284 131 L HN 0.608 nan 8.230 nan 0.000 0.424 132 S N 1.480 117.215 115.700 0.058 0.000 2.567 132 S HA 0.617 5.088 4.470 0.000 0.000 0.270 132 S C -0.988 173.630 174.600 0.028 0.000 1.152 132 S CA -0.618 57.608 58.200 0.042 0.000 0.835 132 S CB 1.235 64.465 63.200 0.051 0.000 1.115 132 S HN 0.461 nan 8.310 nan 0.000 0.459 133 L N 0.000 121.232 121.223 0.015 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.841 54.840 0.002 0.000 0.813 133 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502