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 3lfh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEKFVLIIT HGDFGKGLLS GAEVIIGKQE NVHTVGLNLG DNIEVVRKEV DATA SEQUENCE EKIIKEKLQE DKEIIIVVDL FGGSPFNIAL SMMKEYDVKV ITGINMPMLV DATA SEQUENCE ELLTSINVYD TTELLENISK IGKDGIKVI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 1.727 122.140 120.400 0.021 0.000 2.414 2 K HA 0.342 4.660 4.320 -0.004 0.000 0.272 2 K C 0.231 176.849 176.600 0.030 0.000 0.993 2 K CA 0.479 56.781 56.287 0.023 0.000 0.964 2 K CB 0.429 32.945 32.500 0.026 0.000 0.925 2 K HN 0.736 nan 8.250 nan 0.000 0.487 3 E N 3.097 123.315 120.200 0.030 0.000 2.373 3 E HA 0.048 4.396 4.350 -0.004 0.000 0.267 3 E C -0.352 176.286 176.600 0.063 0.000 1.032 3 E CA -0.037 56.388 56.400 0.041 0.000 0.889 3 E CB 0.169 29.891 29.700 0.037 0.000 0.984 3 E HN 0.408 nan 8.360 nan 0.000 0.425 4 K N 0.096 120.541 120.400 0.074 0.000 2.123 4 K HA 0.712 5.029 4.320 -0.004 0.000 0.248 4 K C -0.865 175.834 176.600 0.165 0.000 0.969 4 K CA -0.632 55.714 56.287 0.099 0.000 0.882 4 K CB 1.543 34.083 32.500 0.066 0.000 1.080 4 K HN 0.557 nan 8.250 nan 0.000 0.441 5 F N 1.021 120.973 119.950 0.003 0.000 2.547 5 F HA 0.368 4.893 4.527 -0.003 0.000 0.316 5 F C -1.387 174.416 175.800 0.006 0.000 1.121 5 F CA -0.893 57.107 58.000 0.001 0.000 0.911 5 F CB 1.355 40.348 39.000 -0.012 0.000 1.179 5 F HN 0.133 nan 8.300 nan 0.000 0.443 6 V N 7.112 126.580 119.914 -0.744 0.000 2.370 6 V HA 0.421 4.538 4.120 -0.004 0.000 0.283 6 V C -0.891 174.698 176.094 -0.842 0.000 1.023 6 V CA -0.694 61.263 62.300 -0.572 0.000 0.857 6 V CB 1.276 32.923 31.823 -0.294 0.000 0.985 6 V HN 0.672 nan 8.190 nan 0.000 0.443 7 L N 7.200 128.122 121.223 -0.502 0.000 2.287 7 L HA 0.617 4.955 4.340 -0.004 0.000 0.287 7 L C -0.418 176.364 176.870 -0.146 0.000 1.022 7 L CA 0.084 54.759 54.840 -0.275 0.000 0.814 7 L CB 1.145 43.193 42.059 -0.017 0.000 1.217 7 L HN 0.518 nan 8.230 nan 0.000 0.420 8 I N 6.651 127.139 120.570 -0.136 0.000 2.321 8 I HA 0.374 4.542 4.170 -0.004 0.000 0.291 8 I C -0.494 175.578 176.117 -0.075 0.000 0.998 8 I CA -0.279 60.952 61.300 -0.115 0.000 1.227 8 I CB 0.978 38.877 38.000 -0.169 0.000 1.368 8 I HN 0.478 nan 8.210 nan 0.000 0.466 9 I N 6.297 126.847 120.570 -0.033 0.000 2.410 9 I HA 0.449 4.617 4.170 -0.004 0.000 0.286 9 I C 0.010 176.135 176.117 0.012 0.000 1.009 9 I CA -0.231 61.059 61.300 -0.016 0.000 1.111 9 I CB 1.982 39.977 38.000 -0.008 0.000 1.262 9 I HN 0.619 nan 8.210 nan 0.000 0.443 10 T N 0.394 114.954 114.554 0.011 0.000 2.787 10 T HA 0.461 4.809 4.350 -0.004 0.000 0.297 10 T C -0.631 174.079 174.700 0.017 0.000 1.221 10 T CA -0.946 61.215 62.100 0.102 0.000 1.006 10 T CB 1.241 70.280 68.868 0.286 0.000 1.328 10 T HN 0.431 nan 8.240 nan 0.000 0.509 11 H N 0.203 119.362 119.070 0.149 0.000 2.764 11 H HA 0.520 5.074 4.556 -0.003 0.000 0.341 11 H C 1.581 176.974 175.328 0.110 0.000 1.072 11 H CA 1.511 57.618 56.048 0.098 0.000 1.444 11 H CB 0.238 30.036 29.762 0.060 0.000 1.458 11 H HN 1.227 nan 8.280 nan 0.000 0.572 12 G N 2.852 111.756 108.800 0.173 0.000 2.602 12 G HA2 -0.378 3.579 3.960 -0.004 0.000 0.306 12 G HA3 -0.378 3.579 3.960 -0.004 0.000 0.306 12 G C 0.477 175.443 174.900 0.110 0.000 1.301 12 G CA 0.565 45.738 45.100 0.123 0.000 0.974 12 G HN 0.721 nan 8.290 nan 0.000 0.547 13 D N 0.355 120.818 120.400 0.106 0.000 2.325 13 D HA 0.193 4.831 4.640 -0.004 0.000 0.234 13 D C 1.631 178.004 176.300 0.122 0.000 1.122 13 D CA 0.202 54.249 54.000 0.079 0.000 0.850 13 D CB -0.083 40.751 40.800 0.056 0.000 0.921 13 D HN 0.287 nan 8.370 nan 0.000 0.513 14 F N 1.880 121.841 119.950 0.019 0.000 2.075 14 F HA -0.075 4.449 4.527 -0.004 0.000 0.297 14 F C 2.199 178.000 175.800 0.001 0.000 1.113 14 F CA 1.800 59.811 58.000 0.018 0.000 1.218 14 F CB -0.659 38.366 39.000 0.042 0.000 0.984 14 F HN 0.026 nan 8.300 nan 0.000 0.472 15 G N 0.171 108.805 108.800 -0.278 0.000 2.418 15 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.217 15 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.217 15 G C 1.808 176.547 174.900 -0.269 0.000 1.158 15 G CA 0.911 45.773 45.100 -0.396 0.000 0.771 15 G HN 0.437 nan 8.290 nan 0.000 0.545 16 K N 0.298 120.604 120.400 -0.156 0.000 2.032 16 K HA -0.053 4.265 4.320 -0.004 0.000 0.209 16 K C 2.613 179.153 176.600 -0.101 0.000 1.048 16 K CA 1.596 57.814 56.287 -0.115 0.000 0.927 16 K CB -0.632 31.828 32.500 -0.067 0.000 0.712 16 K HN 0.236 nan 8.250 nan 0.000 0.441 17 G N 1.356 110.110 108.800 -0.077 0.000 2.408 17 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.217 17 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.217 17 G C 1.408 176.260 174.900 -0.080 0.000 1.150 17 G CA 0.644 45.720 45.100 -0.040 0.000 0.776 17 G HN 0.307 nan 8.290 nan 0.000 0.542 18 L N 0.210 121.313 121.223 -0.201 0.000 2.046 18 L HA 0.034 4.371 4.340 -0.004 0.000 0.208 18 L C 2.505 179.281 176.870 -0.156 0.000 1.077 18 L CA 1.558 56.261 54.840 -0.230 0.000 0.747 18 L CB -0.574 41.169 42.059 -0.526 0.000 0.896 18 L HN 0.187 nan 8.230 nan 0.000 0.432 19 L N -0.859 120.264 121.223 -0.167 0.000 2.017 19 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 19 L C 2.782 179.607 176.870 -0.074 0.000 1.073 19 L CA 2.133 56.903 54.840 -0.117 0.000 0.745 19 L CB -1.184 40.802 42.059 -0.123 0.000 0.894 19 L HN 0.554 nan 8.230 nan 0.000 0.432 20 S N -0.466 115.194 115.700 -0.065 0.000 2.368 20 S HA -0.209 4.259 4.470 -0.004 0.000 0.226 20 S C 2.152 176.735 174.600 -0.028 0.000 1.044 20 S CA 1.768 59.945 58.200 -0.039 0.000 1.062 20 S CB -1.195 61.987 63.200 -0.029 0.000 0.931 20 S HN 0.631 nan 8.310 nan 0.000 0.440 21 G N 0.845 109.628 108.800 -0.028 0.000 2.446 21 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.217 21 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.217 21 G C 1.795 176.685 174.900 -0.017 0.000 1.168 21 G CA 1.147 46.238 45.100 -0.015 0.000 0.771 21 G HN 0.844 nan 8.290 nan 0.000 0.551 22 A N 0.777 123.579 122.820 -0.030 0.000 1.940 22 A HA -0.054 4.264 4.320 -0.004 0.000 0.219 22 A C 2.167 179.739 177.584 -0.020 0.000 1.176 22 A CA 1.968 53.989 52.037 -0.026 0.000 0.631 22 A CB -0.387 18.589 19.000 -0.040 0.000 0.814 22 A HN 0.485 nan 8.150 nan 0.000 0.446 23 E N -0.453 119.733 120.200 -0.023 0.000 2.208 23 E HA -0.063 4.285 4.350 -0.004 0.000 0.193 23 E C 1.855 178.449 176.600 -0.010 0.000 0.988 23 E CA 0.823 57.213 56.400 -0.016 0.000 0.828 23 E CB -0.176 29.513 29.700 -0.018 0.000 0.763 23 E HN 0.413 nan 8.360 nan 0.000 0.478 24 V N 1.407 121.316 119.914 -0.009 0.000 2.392 24 V HA -0.273 3.844 4.120 -0.004 0.000 0.249 24 V C 2.099 178.192 176.094 -0.002 0.000 1.059 24 V CA 1.584 63.882 62.300 -0.004 0.000 1.051 24 V CB -0.341 31.480 31.823 -0.002 0.000 0.658 24 V HN 0.280 nan 8.190 nan 0.000 0.455 25 I N -0.045 120.523 120.570 -0.003 0.000 2.277 25 I HA -0.074 4.093 4.170 -0.004 0.000 0.243 25 I C 1.884 178.001 176.117 -0.000 0.000 1.094 25 I CA 1.794 63.094 61.300 -0.001 0.000 1.393 25 I CB -0.095 37.905 38.000 -0.000 0.000 1.078 25 I HN 0.341 nan 8.210 nan 0.000 0.417 26 I N -1.766 118.802 120.570 -0.002 0.000 4.081 26 I HA 0.574 4.741 4.170 -0.004 0.000 0.333 26 I C 0.678 176.794 176.117 -0.001 0.000 1.413 26 I CA -0.340 60.960 61.300 -0.001 0.000 1.110 26 I CB 0.151 38.151 38.000 -0.001 0.000 1.082 26 I HN 0.182 nan 8.210 nan 0.000 0.402 27 G N 2.469 111.268 108.800 -0.003 0.000 2.781 27 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.683 27 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.683 27 G C -0.569 174.329 174.900 -0.003 0.000 1.390 27 G CA -0.343 44.756 45.100 -0.002 0.000 0.850 27 G HN 0.571 nan 8.290 nan 0.000 0.557 28 K N 0.694 121.093 120.400 -0.001 0.000 2.451 28 K HA 0.352 4.669 4.320 -0.004 0.000 0.280 28 K C 0.547 177.149 176.600 0.002 0.000 1.020 28 K CA 0.358 56.645 56.287 -0.000 0.000 1.008 28 K CB 0.437 32.940 32.500 0.003 0.000 0.917 28 K HN 0.500 nan 8.250 nan 0.000 0.478 29 Q N 1.875 121.675 119.800 0.001 0.000 2.230 29 Q HA 0.226 4.564 4.340 -0.004 0.000 0.253 29 Q C -0.494 175.519 176.000 0.021 0.000 0.919 29 Q CA -0.391 55.415 55.803 0.004 0.000 0.908 29 Q CB 1.851 30.583 28.738 -0.011 0.000 1.245 29 Q HN 0.635 nan 8.270 nan 0.000 0.437 30 E N 0.950 121.169 120.200 0.032 0.000 2.232 30 E HA 0.301 4.649 4.350 -0.004 0.000 0.264 30 E C -0.074 176.574 176.600 0.080 0.000 0.973 30 E CA -0.713 55.721 56.400 0.058 0.000 0.849 30 E CB 0.867 30.597 29.700 0.051 0.000 1.198 30 E HN 0.712 nan 8.360 nan 0.000 0.407 31 N N -1.606 117.186 118.700 0.154 0.000 2.741 31 N HA -0.158 4.580 4.740 -0.004 0.000 0.251 31 N C -0.835 174.705 175.510 0.050 0.000 1.112 31 N CA 0.879 54.083 53.050 0.256 0.000 0.750 31 N CB -1.514 37.082 38.487 0.182 0.000 1.119 31 N HN 0.252 nan 8.380 nan 0.000 0.561 32 V N 0.260 120.178 119.914 0.007 0.000 2.577 32 V HA 0.435 4.553 4.120 -0.004 0.000 0.303 32 V C -0.154 175.934 176.094 -0.010 0.000 1.042 32 V CA -0.736 61.465 62.300 -0.164 0.000 0.872 32 V CB 2.327 34.077 31.823 -0.122 0.000 0.998 32 V HN 0.339 nan 8.190 nan 0.000 0.423 33 H N 2.125 121.070 119.070 -0.207 0.000 2.690 33 H HA 0.780 5.334 4.556 -0.003 0.000 0.368 33 H C -0.251 175.034 175.328 -0.071 0.000 1.150 33 H CA -0.044 55.994 56.048 -0.017 0.000 1.174 33 H CB 2.123 32.016 29.762 0.219 0.000 1.684 33 H HN 0.787 nan 8.280 nan 0.000 0.538 34 T N 1.659 115.860 114.554 -0.588 0.000 2.856 34 T HA 0.656 5.004 4.350 -0.004 0.000 0.283 34 T C -1.148 173.323 174.700 -0.381 0.000 1.008 34 T CA -0.794 61.084 62.100 -0.370 0.000 0.997 34 T CB 1.137 69.846 68.868 -0.266 0.000 0.992 34 T HN 0.307 nan 8.240 nan 0.000 0.454 35 V N 2.131 121.953 119.914 -0.153 0.000 2.577 35 V HA 0.785 4.903 4.120 -0.004 0.000 0.303 35 V C 0.561 176.626 176.094 -0.048 0.000 1.042 35 V CA -0.724 61.538 62.300 -0.063 0.000 0.872 35 V CB 1.770 33.606 31.823 0.022 0.000 0.998 35 V HN 1.283 nan 8.190 nan 0.000 0.423 36 G N 3.846 112.626 108.800 -0.033 0.000 2.416 36 G HA2 0.670 4.628 3.960 -0.004 0.000 0.324 36 G HA3 0.670 4.628 3.960 -0.004 0.000 0.324 36 G C -1.084 173.812 174.900 -0.006 0.000 1.194 36 G CA -0.635 44.458 45.100 -0.011 0.000 0.922 36 G HN 0.623 nan 8.290 nan 0.000 0.467 37 L N 3.140 124.350 121.223 -0.022 0.000 2.261 37 L HA 0.284 4.622 4.340 -0.004 0.000 0.289 37 L C -0.161 176.730 176.870 0.035 0.000 1.059 37 L CA -0.772 54.057 54.840 -0.020 0.000 0.816 37 L CB 0.542 42.546 42.059 -0.093 0.000 1.191 37 L HN 0.461 nan 8.230 nan 0.000 0.431 38 N N 4.284 123.008 118.700 0.040 0.000 2.489 38 N HA 0.379 5.117 4.740 -0.004 0.000 0.284 38 N C -0.327 175.216 175.510 0.054 0.000 1.158 38 N CA -0.744 52.338 53.050 0.054 0.000 0.965 38 N CB 2.022 40.532 38.487 0.039 0.000 1.195 38 N HN 0.422 nan 8.380 nan 0.000 0.506 39 L N 0.811 122.068 121.223 0.056 0.000 2.540 39 L HA -0.026 4.312 4.340 -0.004 0.000 0.276 39 L C 1.523 178.413 176.870 0.034 0.000 1.212 39 L CA 0.769 55.637 54.840 0.045 0.000 0.893 39 L CB -0.073 42.008 42.059 0.037 0.000 1.138 39 L HN 0.978 nan 8.230 nan 0.000 0.491 40 G N 2.084 110.902 108.800 0.030 0.000 2.195 40 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.246 40 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.246 40 G C -0.005 174.908 174.900 0.022 0.000 0.984 40 G CA -0.245 44.869 45.100 0.024 0.000 0.633 40 G HN 0.609 nan 8.290 nan 0.000 0.525 41 D N 0.840 121.255 120.400 0.024 0.000 2.308 41 D HA 0.342 4.980 4.640 -0.004 0.000 0.251 41 D C 0.269 176.580 176.300 0.019 0.000 1.127 41 D CA -0.339 53.673 54.000 0.020 0.000 0.876 41 D CB 0.752 41.563 40.800 0.019 0.000 1.176 41 D HN 0.199 nan 8.370 nan 0.000 0.446 42 N N 3.126 121.836 118.700 0.015 0.000 2.430 42 N HA -0.015 4.723 4.740 -0.004 0.000 0.265 42 N C 1.010 176.527 175.510 0.012 0.000 1.100 42 N CA -0.450 52.608 53.050 0.014 0.000 0.961 42 N CB 0.646 39.140 38.487 0.012 0.000 1.075 42 N HN 0.229 nan 8.380 nan 0.000 0.478 43 I N 2.676 123.253 120.570 0.012 0.000 2.361 43 I HA -0.179 3.989 4.170 -0.004 0.000 0.251 43 I C 1.779 177.899 176.117 0.006 0.000 1.133 43 I CA 1.031 62.335 61.300 0.007 0.000 1.413 43 I CB -0.770 37.235 38.000 0.009 0.000 1.073 43 I HN 0.570 nan 8.210 nan 0.000 0.424 44 E N 0.711 120.916 120.200 0.008 0.000 2.152 44 E HA -0.069 4.279 4.350 -0.004 0.000 0.192 44 E C 2.533 179.138 176.600 0.008 0.000 0.983 44 E CA 0.709 57.113 56.400 0.007 0.000 0.818 44 E CB -0.339 29.366 29.700 0.008 0.000 0.758 44 E HN 0.316 nan 8.360 nan 0.000 0.467 45 V N 1.166 121.086 119.914 0.009 0.000 2.358 45 V HA -0.196 3.922 4.120 -0.004 0.000 0.246 45 V C 2.540 178.640 176.094 0.010 0.000 1.047 45 V CA 1.259 63.565 62.300 0.009 0.000 1.035 45 V CB -0.491 31.338 31.823 0.010 0.000 0.658 45 V HN 0.060 nan 8.190 nan 0.000 0.452 46 V N -0.076 119.843 119.914 0.009 0.000 2.427 46 V HA -0.240 3.878 4.120 -0.004 0.000 0.248 46 V C 2.544 178.644 176.094 0.009 0.000 1.051 46 V CA 2.197 64.503 62.300 0.010 0.000 1.048 46 V CB -0.825 31.001 31.823 0.004 0.000 0.666 46 V HN 0.471 nan 8.190 nan 0.000 0.456 47 R N 0.215 120.719 120.500 0.006 0.000 2.091 47 R HA -0.175 4.162 4.340 -0.004 0.000 0.238 47 R C 2.392 178.699 176.300 0.012 0.000 1.136 47 R CA 1.356 57.460 56.100 0.007 0.000 0.959 47 R CB -0.084 30.220 30.300 0.006 0.000 0.856 47 R HN 0.324 nan 8.270 nan 0.000 0.437 48 K N 0.136 120.543 120.400 0.011 0.000 2.148 48 K HA -0.125 4.193 4.320 -0.004 0.000 0.204 48 K C 2.266 178.867 176.600 0.001 0.000 1.050 48 K CA 1.801 58.094 56.287 0.010 0.000 0.942 48 K CB -0.490 32.015 32.500 0.010 0.000 0.724 48 K HN 0.452 nan 8.250 nan 0.000 0.446 49 E N 1.050 121.253 120.200 0.004 0.000 2.072 49 E HA -0.085 4.262 4.350 -0.004 0.000 0.191 49 E C 2.281 178.881 176.600 -0.001 0.000 0.985 49 E CA 1.438 57.840 56.400 0.003 0.000 0.801 49 E CB -0.909 28.803 29.700 0.020 0.000 0.750 49 E HN 0.062 nan 8.360 nan 0.000 0.452 50 V N 1.228 121.147 119.914 0.009 0.000 2.343 50 V HA -0.268 3.850 4.120 -0.004 0.000 0.247 50 V C 2.622 178.692 176.094 -0.039 0.000 1.051 50 V CA 2.275 64.581 62.300 0.009 0.000 1.036 50 V CB -0.323 31.510 31.823 0.017 0.000 0.654 50 V HN 0.726 nan 8.190 nan 0.000 0.451 51 E N 0.224 120.399 120.200 -0.041 0.000 2.085 51 E HA -0.316 4.032 4.350 -0.004 0.000 0.194 51 E C 2.224 178.736 176.600 -0.147 0.000 0.994 51 E CA 1.685 58.029 56.400 -0.093 0.000 0.801 51 E CB -0.068 29.638 29.700 0.010 0.000 0.743 51 E HN 0.501 nan 8.360 nan 0.000 0.453 52 K N 0.425 120.772 120.400 -0.088 0.000 2.044 52 K HA -0.154 4.163 4.320 -0.004 0.000 0.210 52 K C 2.003 178.516 176.600 -0.145 0.000 1.049 52 K CA 1.685 57.914 56.287 -0.097 0.000 0.927 52 K CB -0.170 32.291 32.500 -0.066 0.000 0.713 52 K HN 0.189 nan 8.250 nan 0.000 0.443 53 I N 0.204 120.690 120.570 -0.141 0.000 2.226 53 I HA -0.268 3.899 4.170 -0.004 0.000 0.245 53 I C 2.047 178.022 176.117 -0.236 0.000 1.100 53 I CA 1.113 62.300 61.300 -0.188 0.000 1.374 53 I CB -0.170 37.762 38.000 -0.113 0.000 1.057 53 I HN 0.173 nan 8.210 nan 0.000 0.413 54 I N 0.578 121.016 120.570 -0.220 0.000 2.202 54 I HA -0.285 3.883 4.170 -0.004 0.000 0.242 54 I C 2.495 178.405 176.117 -0.346 0.000 1.091 54 I CA 1.454 62.587 61.300 -0.279 0.000 1.368 54 I CB -0.368 37.413 38.000 -0.366 0.000 1.058 54 I HN 0.138 nan 8.210 nan 0.000 0.410 55 K N 0.850 121.017 120.400 -0.387 0.000 2.044 55 K HA -0.243 4.075 4.320 -0.004 0.000 0.210 55 K C 2.404 178.892 176.600 -0.187 0.000 1.049 55 K CA 2.137 58.264 56.287 -0.266 0.000 0.927 55 K CB -0.536 31.858 32.500 -0.178 0.000 0.713 55 K HN 0.436 nan 8.250 nan 0.000 0.443 56 E N 2.195 122.276 120.200 -0.198 0.000 2.085 56 E HA -0.232 4.115 4.350 -0.004 0.000 0.194 56 E C 1.846 178.313 176.600 -0.222 0.000 0.994 56 E CA 1.574 57.860 56.400 -0.191 0.000 0.801 56 E CB -0.464 29.111 29.700 -0.208 0.000 0.743 56 E HN 0.161 nan 8.360 nan 0.000 0.453 57 K N -0.331 119.888 120.400 -0.301 0.000 2.116 57 K HA 0.167 4.484 4.320 -0.004 0.000 0.203 57 K C 2.382 178.873 176.600 -0.181 0.000 1.052 57 K CA 0.776 56.866 56.287 -0.330 0.000 0.952 57 K CB -0.292 31.872 32.500 -0.560 0.000 0.729 57 K HN 0.426 nan 8.250 nan 0.000 0.446 58 L N 1.462 122.598 121.223 -0.145 0.000 2.042 58 L HA -0.256 4.082 4.340 -0.004 0.000 0.210 58 L C 2.987 179.821 176.870 -0.059 0.000 1.076 58 L CA 2.012 56.808 54.840 -0.073 0.000 0.749 58 L CB -1.008 41.021 42.059 -0.050 0.000 0.893 58 L HN 0.290 nan 8.230 nan 0.000 0.432 59 Q N 0.251 120.006 119.800 -0.075 0.000 2.439 59 Q HA -0.205 4.132 4.340 -0.004 0.000 0.211 59 Q C 1.613 177.576 176.000 -0.061 0.000 0.978 59 Q CA 1.591 57.359 55.803 -0.058 0.000 0.897 59 Q CB -0.742 27.958 28.738 -0.063 0.000 0.956 59 Q HN 0.644 nan 8.270 nan 0.000 0.483 60 E N -0.286 119.865 120.200 -0.081 0.000 2.444 60 E HA 0.176 4.524 4.350 -0.004 0.000 0.191 60 E C -0.436 176.136 176.600 -0.047 0.000 1.041 60 E CA 0.099 56.456 56.400 -0.071 0.000 0.883 60 E CB 0.317 29.956 29.700 -0.101 0.000 1.024 60 E HN 0.627 nan 8.360 nan 0.000 0.470 61 D N 1.654 122.032 120.400 -0.037 0.000 2.800 61 D HA -0.161 4.477 4.640 -0.004 0.000 0.232 61 D C -0.825 175.470 176.300 -0.008 0.000 1.137 61 D CA 0.944 54.934 54.000 -0.016 0.000 0.718 61 D CB -0.794 40.000 40.800 -0.010 0.000 1.084 61 D HN 0.103 nan 8.370 nan 0.000 0.432 62 K N 0.355 120.745 120.400 -0.015 0.000 2.118 62 K HA 0.419 4.736 4.320 -0.004 0.000 0.254 62 K C 0.137 176.760 176.600 0.039 0.000 0.961 62 K CA -0.773 55.523 56.287 0.014 0.000 0.876 62 K CB 1.411 33.914 32.500 0.005 0.000 1.077 62 K HN 0.173 nan 8.250 nan 0.000 0.440 63 E N 2.731 122.970 120.200 0.064 0.000 2.227 63 E HA 0.241 4.589 4.350 -0.004 0.000 0.282 63 E C -1.097 175.569 176.600 0.109 0.000 1.015 63 E CA -0.479 55.964 56.400 0.072 0.000 0.823 63 E CB 0.712 30.448 29.700 0.060 0.000 1.081 63 E HN 0.357 nan 8.360 nan 0.000 0.396 64 I N 5.647 126.282 120.570 0.108 0.000 2.378 64 I HA 0.329 4.496 4.170 -0.004 0.000 0.291 64 I C -0.365 175.801 176.117 0.081 0.000 0.992 64 I CA -0.617 60.770 61.300 0.146 0.000 1.154 64 I CB 1.416 39.518 38.000 0.170 0.000 1.315 64 I HN 0.487 nan 8.210 nan 0.000 0.448 65 I N 6.989 127.585 120.570 0.042 0.000 2.378 65 I HA 0.423 4.591 4.170 -0.004 0.000 0.291 65 I C -0.397 175.705 176.117 -0.024 0.000 0.992 65 I CA -0.517 60.787 61.300 0.007 0.000 1.154 65 I CB 1.540 39.534 38.000 -0.010 0.000 1.315 65 I HN 0.359 nan 8.210 nan 0.000 0.448 66 I N 7.055 127.623 120.570 -0.003 0.000 2.336 66 I HA 0.311 4.479 4.170 -0.004 0.000 0.292 66 I C -0.162 175.954 176.117 -0.002 0.000 0.991 66 I CA -0.921 60.372 61.300 -0.012 0.000 1.227 66 I CB 1.653 39.655 38.000 0.002 0.000 1.366 66 I HN 0.283 nan 8.210 nan 0.000 0.466 67 V N 5.350 125.254 119.914 -0.017 0.000 2.435 67 V HA 0.704 4.821 4.120 -0.004 0.000 0.290 67 V C -0.326 175.790 176.094 0.037 0.000 1.030 67 V CA -0.474 61.832 62.300 0.011 0.000 0.881 67 V CB 1.563 33.375 31.823 -0.018 0.000 0.983 67 V HN 0.434 nan 8.190 nan 0.000 0.445 68 V N 4.149 124.122 119.914 0.097 0.000 2.864 68 V HA 0.442 4.559 4.120 -0.004 0.000 0.314 68 V C 0.761 176.976 176.094 0.202 0.000 1.073 68 V CA -0.076 62.310 62.300 0.144 0.000 0.956 68 V CB 1.902 33.848 31.823 0.205 0.000 1.023 68 V HN 1.033 nan 8.190 nan 0.000 0.435 69 D N 1.853 122.410 120.400 0.262 0.000 2.123 69 D HA -0.025 4.613 4.640 -0.004 0.000 0.200 69 D C 0.399 176.817 176.300 0.196 0.000 0.976 69 D CA 1.031 55.239 54.000 0.346 0.000 0.831 69 D CB 0.606 41.680 40.800 0.456 0.000 0.974 69 D HN 0.293 nan 8.370 nan 0.000 0.469 70 L N -0.345 120.983 121.223 0.175 0.000 2.464 70 L HA 0.311 4.649 4.340 -0.004 0.000 0.266 70 L C -1.412 175.460 176.870 0.003 0.000 0.965 70 L CA -1.163 53.736 54.840 0.098 0.000 0.833 70 L CB 2.463 44.590 42.059 0.113 0.000 1.296 70 L HN -0.121 nan 8.230 nan 0.000 0.405 71 F N 4.531 124.320 119.950 -0.267 0.000 2.519 71 F HA 0.505 5.030 4.527 -0.003 0.000 0.375 71 F C 0.773 176.179 175.800 -0.657 0.000 1.084 71 F CA 1.104 58.669 58.000 -0.726 0.000 1.147 71 F CB 0.137 38.840 39.000 -0.496 0.000 1.088 71 F HN 0.596 nan 8.300 nan 0.000 0.555 72 G N 2.867 111.058 108.800 -1.016 0.000 2.675 72 G HA2 0.483 4.440 3.960 -0.004 0.000 0.686 72 G HA3 0.483 4.440 3.960 -0.004 0.000 0.686 72 G C -0.395 174.547 174.900 0.071 0.000 1.215 72 G CA -0.437 44.536 45.100 -0.210 0.000 0.777 72 G HN 2.209 nan 8.290 nan 0.000 0.638 73 G N -0.598 108.302 108.800 0.166 0.000 2.612 73 G HA2 0.320 4.278 3.960 -0.004 0.000 0.686 73 G HA3 0.320 4.278 3.960 -0.004 0.000 0.686 73 G C 1.005 176.015 174.900 0.183 0.000 1.274 73 G CA 0.503 45.737 45.100 0.223 0.000 0.849 73 G HN 1.959 nan 8.290 nan 0.000 0.595 74 S N 0.820 116.592 115.700 0.119 0.000 2.368 74 S HA -0.042 4.426 4.470 -0.004 0.000 0.225 74 S C -0.067 174.519 174.600 -0.025 0.000 1.030 74 S CA 2.245 60.463 58.200 0.030 0.000 0.999 74 S CB -0.606 62.600 63.200 0.010 0.000 0.844 74 S HN 0.565 nan 8.310 nan 0.000 0.459 75 P HA -0.086 nan 4.420 nan 0.000 0.215 75 P C 1.293 178.606 177.300 0.022 0.000 1.153 75 P CA 0.802 63.853 63.100 -0.081 0.000 0.853 75 P CB -0.058 31.545 31.700 -0.161 0.000 0.788 76 F N 0.796 120.701 119.950 -0.075 0.000 2.134 76 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 76 F C 1.774 177.515 175.800 -0.098 0.000 1.097 76 F CA 1.534 59.477 58.000 -0.095 0.000 1.264 76 F CB -0.852 38.065 39.000 -0.137 0.000 1.001 76 F HN -0.178 nan 8.300 nan 0.000 0.479 77 N N 0.986 119.649 118.700 -0.063 0.000 2.166 77 N HA -0.174 4.563 4.740 -0.004 0.000 0.186 77 N C 2.057 177.472 175.510 -0.158 0.000 1.019 77 N CA 1.827 54.791 53.050 -0.143 0.000 0.856 77 N CB -0.502 37.978 38.487 -0.012 0.000 0.993 77 N HN 0.385 nan 8.380 nan 0.000 0.426 78 I N 0.972 121.482 120.570 -0.101 0.000 2.179 78 I HA -0.249 3.919 4.170 -0.004 0.000 0.242 78 I C 2.305 178.359 176.117 -0.105 0.000 1.088 78 I CA 1.090 62.344 61.300 -0.078 0.000 1.357 78 I CB -0.331 37.643 38.000 -0.043 0.000 1.051 78 I HN 0.062 nan 8.210 nan 0.000 0.409 79 A N 0.998 123.730 122.820 -0.147 0.000 1.908 79 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 79 A C 2.319 179.773 177.584 -0.216 0.000 1.181 79 A CA 1.463 53.409 52.037 -0.153 0.000 0.627 79 A CB -0.896 18.016 19.000 -0.148 0.000 0.818 79 A HN 0.386 nan 8.150 nan 0.000 0.445 80 L N 0.413 121.401 121.223 -0.392 0.000 2.046 80 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 80 L C 3.048 179.810 176.870 -0.181 0.000 1.077 80 L CA 1.783 56.404 54.840 -0.366 0.000 0.747 80 L CB -0.698 41.046 42.059 -0.525 0.000 0.896 80 L HN 0.663 nan 8.230 nan 0.000 0.432 81 S N -0.680 114.936 115.700 -0.139 0.000 2.402 81 S HA -0.167 4.301 4.470 -0.004 0.000 0.229 81 S C 1.978 176.574 174.600 -0.006 0.000 1.021 81 S CA 0.886 59.048 58.200 -0.064 0.000 0.974 81 S CB -0.186 62.987 63.200 -0.044 0.000 0.800 81 S HN 0.249 nan 8.310 nan 0.000 0.484 82 M N 0.698 120.308 119.600 0.016 0.000 2.254 82 M HA 0.216 4.694 4.480 -0.004 0.000 0.265 82 M C 2.274 178.641 176.300 0.111 0.000 1.066 82 M CA 1.123 56.496 55.300 0.123 0.000 1.123 82 M CB -1.208 31.439 32.600 0.078 0.000 1.388 82 M HN 0.486 nan 8.290 nan 0.000 0.425 83 M N -0.132 119.476 119.600 0.014 0.000 2.200 83 M HA -0.198 4.279 4.480 -0.004 0.000 0.265 83 M C 2.156 178.451 176.300 -0.009 0.000 1.066 83 M CA 1.544 56.848 55.300 0.006 0.000 1.127 83 M CB -0.094 32.485 32.600 -0.035 0.000 1.379 83 M HN 0.119 nan 8.290 nan 0.000 0.420 84 K N -0.058 120.321 120.400 -0.036 0.000 2.032 84 K HA -0.188 4.129 4.320 -0.004 0.000 0.209 84 K C 1.660 178.211 176.600 -0.083 0.000 1.048 84 K CA 1.645 57.900 56.287 -0.053 0.000 0.927 84 K CB 0.098 32.563 32.500 -0.059 0.000 0.712 84 K HN 0.336 nan 8.250 nan 0.000 0.441 85 E N -0.866 119.268 120.200 -0.110 0.000 2.102 85 E HA -0.087 4.261 4.350 -0.004 0.000 0.190 85 E C 1.369 177.698 176.600 -0.452 0.000 0.971 85 E CA 1.134 57.342 56.400 -0.319 0.000 0.821 85 E CB 0.105 29.541 29.700 -0.440 0.000 0.777 85 E HN 0.431 nan 8.360 nan 0.000 0.460 86 Y N -0.211 120.079 120.300 -0.017 0.000 2.500 86 Y HA 0.172 4.721 4.550 -0.003 0.000 0.246 86 Y C 0.869 176.766 175.900 -0.005 0.000 1.146 86 Y CA 0.493 58.587 58.100 -0.010 0.000 1.230 86 Y CB 0.296 38.752 38.460 -0.008 0.000 1.214 86 Y HN 0.099 nan 8.280 nan 0.000 0.526 87 D N 0.302 120.759 120.400 0.096 0.000 2.945 87 D HA -0.157 4.480 4.640 -0.004 0.000 0.225 87 D C 0.432 176.776 176.300 0.073 0.000 1.158 87 D CA 0.706 54.742 54.000 0.061 0.000 0.805 87 D CB -2.367 38.458 40.800 0.043 0.000 1.098 87 D HN 0.309 nan 8.370 nan 0.000 0.426 88 V N -4.507 115.461 119.914 0.090 0.000 3.441 88 V HA 0.657 4.775 4.120 -0.004 0.000 0.300 88 V C 0.686 176.808 176.094 0.047 0.000 1.091 88 V CA -0.464 61.879 62.300 0.071 0.000 1.099 88 V CB 1.247 33.113 31.823 0.071 0.000 1.138 88 V HN 0.560 nan 8.190 nan 0.000 0.471 89 K N 0.491 120.917 120.400 0.042 0.000 2.156 89 K HA 0.814 5.132 4.320 -0.004 0.000 0.250 89 K C -1.462 175.156 176.600 0.030 0.000 0.955 89 K CA -0.732 55.576 56.287 0.035 0.000 0.855 89 K CB 2.112 34.634 32.500 0.037 0.000 1.101 89 K HN 0.595 nan 8.250 nan 0.000 0.434 90 V N 3.338 123.273 119.914 0.035 0.000 2.760 90 V HA 0.507 4.625 4.120 -0.004 0.000 0.309 90 V C -0.853 175.289 176.094 0.080 0.000 1.077 90 V CA -0.884 61.441 62.300 0.043 0.000 0.910 90 V CB 1.935 33.767 31.823 0.014 0.000 1.008 90 V HN 0.714 nan 8.190 nan 0.000 0.424 91 I N 3.501 124.125 120.570 0.090 0.000 2.686 91 I HA 0.741 4.909 4.170 -0.004 0.000 0.295 91 I C 0.047 176.251 176.117 0.144 0.000 1.114 91 I CA -0.065 61.302 61.300 0.113 0.000 1.038 91 I CB 2.659 40.703 38.000 0.073 0.000 1.238 91 I HN 0.871 nan 8.210 nan 0.000 0.420 92 T N 1.525 116.186 114.554 0.178 0.000 2.949 92 T HA 0.651 4.999 4.350 -0.004 0.000 0.287 92 T C 0.674 175.458 174.700 0.141 0.000 1.034 92 T CA 0.015 62.226 62.100 0.186 0.000 1.018 92 T CB 1.528 70.532 68.868 0.228 0.000 1.135 92 T HN 1.355 nan 8.240 nan 0.000 0.532 93 G N 0.347 109.230 108.800 0.138 0.000 2.147 93 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.244 93 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.244 93 G C 0.024 175.001 174.900 0.128 0.000 1.005 93 G CA -0.001 45.165 45.100 0.110 0.000 0.713 93 G HN 1.098 nan 8.290 nan 0.000 0.515 94 I N 1.911 122.581 120.570 0.167 0.000 2.826 94 I HA 0.299 4.467 4.170 -0.004 0.000 0.295 94 I C 0.730 176.968 176.117 0.203 0.000 1.213 94 I CA 0.391 61.779 61.300 0.147 0.000 1.436 94 I CB 0.073 38.136 38.000 0.105 0.000 1.348 94 I HN 0.585 nan 8.210 nan 0.000 0.570 95 N N 4.481 123.257 118.700 0.127 0.000 3.038 95 N HA 0.293 5.031 4.740 -0.004 0.000 0.307 95 N C 0.437 175.990 175.510 0.071 0.000 1.441 95 N CA -0.929 52.200 53.050 0.132 0.000 0.772 95 N CB 0.782 39.327 38.487 0.096 0.000 1.651 95 N HN 0.514 nan 8.380 nan 0.000 0.593 96 M N 0.335 119.973 119.600 0.063 0.000 2.099 96 M HA 0.095 4.573 4.480 -0.004 0.000 0.262 96 M C -1.371 174.940 176.300 0.018 0.000 1.067 96 M CA 1.551 56.870 55.300 0.031 0.000 1.124 96 M CB -1.297 31.323 32.600 0.032 0.000 1.353 96 M HN 0.508 nan 8.290 nan 0.000 0.410 97 P HA -0.131 nan 4.420 nan 0.000 0.217 97 P C 1.628 178.934 177.300 0.010 0.000 1.150 97 P CA 1.716 64.824 63.100 0.014 0.000 0.832 97 P CB -0.347 31.361 31.700 0.014 0.000 0.787 98 M N -1.475 118.133 119.600 0.014 0.000 2.086 98 M HA -0.147 4.330 4.480 -0.004 0.000 0.261 98 M C 2.135 178.435 176.300 0.001 0.000 1.067 98 M CA 1.598 56.904 55.300 0.009 0.000 1.116 98 M CB -0.974 31.637 32.600 0.019 0.000 1.348 98 M HN -0.084 nan 8.290 nan 0.000 0.407 99 L N -0.114 121.106 121.223 -0.004 0.000 2.093 99 L HA -0.086 4.252 4.340 -0.004 0.000 0.208 99 L C 2.163 179.024 176.870 -0.016 0.000 1.085 99 L CA 1.395 56.222 54.840 -0.022 0.000 0.755 99 L CB -0.398 41.634 42.059 -0.045 0.000 0.904 99 L HN 0.019 nan 8.230 nan 0.000 0.435 100 V N -0.225 119.685 119.914 -0.007 0.000 2.295 100 V HA -0.275 3.843 4.120 -0.004 0.000 0.246 100 V C 2.613 178.712 176.094 0.008 0.000 1.049 100 V CA 1.843 64.142 62.300 -0.001 0.000 1.024 100 V CB -0.590 31.235 31.823 0.003 0.000 0.648 100 V HN 0.563 nan 8.190 nan 0.000 0.447 101 E N 0.387 120.594 120.200 0.011 0.000 2.077 101 E HA -0.245 4.102 4.350 -0.004 0.000 0.193 101 E C 1.959 178.577 176.600 0.030 0.000 0.989 101 E CA 1.581 57.995 56.400 0.022 0.000 0.800 101 E CB -0.480 29.228 29.700 0.012 0.000 0.746 101 E HN 0.404 nan 8.360 nan 0.000 0.452 102 L N 0.239 121.471 121.223 0.014 0.000 2.012 102 L HA -0.112 4.225 4.340 -0.004 0.000 0.210 102 L C 2.132 179.015 176.870 0.022 0.000 1.073 102 L CA 1.839 56.688 54.840 0.016 0.000 0.748 102 L CB -0.512 41.544 42.059 -0.004 0.000 0.891 102 L HN 0.311 nan 8.230 nan 0.000 0.431 103 L N -0.962 120.265 121.223 0.006 0.000 2.313 103 L HA -0.071 4.267 4.340 -0.004 0.000 0.214 103 L C 2.036 178.916 176.870 0.017 0.000 1.119 103 L CA 1.232 56.073 54.840 0.003 0.000 0.809 103 L CB -0.873 41.178 42.059 -0.013 0.000 0.933 103 L HN 0.510 nan 8.230 nan 0.000 0.449 104 T N -5.108 109.462 114.554 0.026 0.000 3.107 104 T HA 0.033 4.381 4.350 -0.004 0.000 0.249 104 T C 1.281 176.010 174.700 0.049 0.000 1.096 104 T CA 0.526 62.644 62.100 0.031 0.000 1.012 104 T CB 0.109 68.993 68.868 0.027 0.000 0.977 104 T HN 0.299 nan 8.240 nan 0.000 0.527 105 S N -0.549 115.197 115.700 0.077 0.000 2.900 105 S HA 0.316 4.784 4.470 -0.004 0.000 0.253 105 S C 1.237 175.912 174.600 0.124 0.000 1.029 105 S CA -0.501 57.774 58.200 0.125 0.000 1.096 105 S CB -0.427 62.937 63.200 0.273 0.000 1.067 105 S HN 0.271 nan 8.310 nan 0.000 0.610 106 I N 2.693 123.308 120.570 0.076 0.000 2.454 106 I HA -0.073 4.095 4.170 -0.004 0.000 0.254 106 I C 1.264 177.412 176.117 0.052 0.000 1.156 106 I CA 1.307 62.648 61.300 0.067 0.000 1.433 106 I CB -0.064 37.959 38.000 0.039 0.000 1.082 106 I HN 0.287 nan 8.210 nan 0.000 0.432 107 N N -0.794 117.920 118.700 0.023 0.000 2.353 107 N HA 0.057 4.795 4.740 -0.004 0.000 0.185 107 N C 1.625 177.106 175.510 -0.048 0.000 1.098 107 N CA 0.658 53.706 53.050 -0.003 0.000 0.872 107 N CB 0.499 38.980 38.487 -0.010 0.000 0.970 107 N HN 0.261 nan 8.380 nan 0.000 0.467 108 V N -0.138 119.718 119.914 -0.097 0.000 2.500 108 V HA 0.020 4.137 4.120 -0.004 0.000 0.243 108 V C 0.226 176.084 176.094 -0.393 0.000 1.039 108 V CA 1.113 63.225 62.300 -0.313 0.000 1.053 108 V CB -0.250 31.250 31.823 -0.538 0.000 0.695 108 V HN 0.073 nan 8.190 nan 0.000 0.463 109 Y N 0.529 120.834 120.300 0.009 0.000 2.528 109 Y HA 0.509 5.056 4.550 -0.004 0.000 0.335 109 Y C 0.242 176.149 175.900 0.012 0.000 1.093 109 Y CA -1.996 56.111 58.100 0.010 0.000 1.134 109 Y CB 0.444 38.910 38.460 0.010 0.000 1.253 109 Y HN 0.178 nan 8.280 nan 0.000 0.478 110 D N -0.850 119.657 120.400 0.179 0.000 2.360 110 D HA 0.009 4.647 4.640 -0.004 0.000 0.242 110 D C 0.708 177.071 176.300 0.104 0.000 1.184 110 D CA -0.135 53.930 54.000 0.108 0.000 0.930 110 D CB 0.911 41.759 40.800 0.079 0.000 1.161 110 D HN 0.620 nan 8.370 nan 0.000 0.447 111 T N 0.775 115.372 114.554 0.072 0.000 2.759 111 T HA -0.141 4.206 4.350 -0.004 0.000 0.269 111 T C 1.769 176.494 174.700 0.043 0.000 1.042 111 T CA 2.085 64.220 62.100 0.057 0.000 1.140 111 T CB -0.477 68.420 68.868 0.049 0.000 0.864 111 T HN 0.567 nan 8.240 nan 0.000 0.455 112 T N 1.498 116.077 114.554 0.041 0.000 2.708 112 T HA -0.123 4.224 4.350 -0.004 0.000 0.266 112 T C 1.929 176.636 174.700 0.011 0.000 1.037 112 T CA 1.453 63.570 62.100 0.028 0.000 1.146 112 T CB -0.248 68.637 68.868 0.029 0.000 0.865 112 T HN 0.533 nan 8.240 nan 0.000 0.435 113 E N 0.190 120.401 120.200 0.019 0.000 2.106 113 E HA -0.096 4.252 4.350 -0.004 0.000 0.192 113 E C 2.140 178.664 176.600 -0.126 0.000 0.984 113 E CA 0.498 56.879 56.400 -0.032 0.000 0.806 113 E CB -0.138 29.580 29.700 0.030 0.000 0.750 113 E HN 0.191 nan 8.360 nan 0.000 0.458 114 L N 1.005 122.196 121.223 -0.053 0.000 2.013 114 L HA -0.206 4.132 4.340 -0.004 0.000 0.212 114 L C 2.122 178.950 176.870 -0.071 0.000 1.073 114 L CA 1.687 56.485 54.840 -0.070 0.000 0.753 114 L CB -0.524 41.564 42.059 0.048 0.000 0.890 114 L HN 0.253 nan 8.230 nan 0.000 0.432 115 L N -1.327 119.879 121.223 -0.029 0.000 2.093 115 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 115 L C 2.535 179.388 176.870 -0.029 0.000 1.085 115 L CA 1.133 55.964 54.840 -0.015 0.000 0.755 115 L CB -0.686 41.379 42.059 0.011 0.000 0.904 115 L HN 0.203 nan 8.230 nan 0.000 0.435 116 E N -0.257 119.916 120.200 -0.044 0.000 2.072 116 E HA -0.166 4.182 4.350 -0.004 0.000 0.191 116 E C 1.877 178.430 176.600 -0.078 0.000 0.985 116 E CA 1.099 57.470 56.400 -0.049 0.000 0.801 116 E CB -0.506 29.166 29.700 -0.047 0.000 0.750 116 E HN 0.545 nan 8.360 nan 0.000 0.452 117 N N 0.818 119.434 118.700 -0.140 0.000 2.043 117 N HA -0.131 4.607 4.740 -0.004 0.000 0.193 117 N C 2.082 177.532 175.510 -0.100 0.000 1.037 117 N CA 1.868 54.814 53.050 -0.173 0.000 0.851 117 N CB -0.543 37.744 38.487 -0.333 0.000 1.027 117 N HN 0.619 nan 8.380 nan 0.000 0.422 118 I N -2.164 118.360 120.570 -0.076 0.000 2.617 118 I HA -0.005 4.163 4.170 -0.004 0.000 0.256 118 I C 2.242 178.348 176.117 -0.018 0.000 1.167 118 I CA 0.939 62.216 61.300 -0.037 0.000 1.469 118 I CB -0.339 37.649 38.000 -0.021 0.000 1.098 118 I HN -0.072 nan 8.210 nan 0.000 0.436 119 S N 2.150 117.840 115.700 -0.017 0.000 2.359 119 S HA -0.277 4.191 4.470 -0.004 0.000 0.224 119 S C 2.122 176.716 174.600 -0.009 0.000 1.035 119 S CA 2.273 60.471 58.200 -0.003 0.000 1.018 119 S CB -0.291 62.910 63.200 0.001 0.000 0.876 119 S HN 0.613 nan 8.310 nan 0.000 0.448 120 K N 0.975 121.362 120.400 -0.022 0.000 2.057 120 K HA 0.089 4.407 4.320 -0.004 0.000 0.206 120 K C 1.906 178.496 176.600 -0.017 0.000 1.050 120 K CA 1.705 57.980 56.287 -0.021 0.000 0.935 120 K CB -0.652 31.829 32.500 -0.031 0.000 0.715 120 K HN 0.504 nan 8.250 nan 0.000 0.439 121 I N 0.425 120.984 120.570 -0.020 0.000 2.315 121 I HA -0.121 4.047 4.170 -0.004 0.000 0.248 121 I C 2.253 178.368 176.117 -0.002 0.000 1.117 121 I CA 1.267 62.560 61.300 -0.012 0.000 1.404 121 I CB -0.484 37.507 38.000 -0.015 0.000 1.071 121 I HN 0.468 nan 8.210 nan 0.000 0.419 122 G N 0.733 109.533 108.800 0.001 0.000 2.421 122 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.216 122 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.216 122 G C 1.720 176.625 174.900 0.008 0.000 1.171 122 G CA 0.613 45.719 45.100 0.011 0.000 0.775 122 G HN 0.294 nan 8.290 nan 0.000 0.543 123 K N 0.272 120.673 120.400 0.002 0.000 2.057 123 K HA -0.044 4.274 4.320 -0.004 0.000 0.206 123 K C 2.103 178.701 176.600 -0.003 0.000 1.050 123 K CA 1.272 57.557 56.287 -0.002 0.000 0.935 123 K CB -0.099 32.397 32.500 -0.006 0.000 0.715 123 K HN 0.090 nan 8.250 nan 0.000 0.439 124 D N 0.134 120.531 120.400 -0.004 0.000 2.263 124 D HA -0.088 4.550 4.640 -0.004 0.000 0.208 124 D C 1.757 178.056 176.300 -0.001 0.000 0.971 124 D CA 0.999 54.997 54.000 -0.003 0.000 0.867 124 D CB -0.261 40.536 40.800 -0.004 0.000 0.929 124 D HN 0.374 nan 8.370 nan 0.000 0.492 125 G N -0.150 108.651 108.800 0.002 0.000 2.813 125 G HA2 0.033 3.991 3.960 -0.004 0.000 0.209 125 G HA3 0.033 3.991 3.960 -0.004 0.000 0.209 125 G C 0.684 175.587 174.900 0.005 0.000 1.150 125 G CA -0.195 44.908 45.100 0.005 0.000 0.785 125 G HN 0.211 nan 8.290 nan 0.000 0.535 126 I N 1.212 121.784 120.570 0.002 0.000 2.297 126 I HA 0.322 4.490 4.170 -0.004 0.000 0.291 126 I C -0.467 175.648 176.117 -0.003 0.000 1.033 126 I CA -0.190 61.110 61.300 0.000 0.000 1.253 126 I CB 1.178 39.177 38.000 -0.002 0.000 1.396 126 I HN -0.113 nan 8.210 nan 0.000 0.476 127 K N 5.387 125.786 120.400 -0.003 0.000 2.513 127 K HA 0.524 4.841 4.320 -0.004 0.000 0.251 127 K C -1.244 175.353 176.600 -0.004 0.000 0.939 127 K CA -0.816 55.469 56.287 -0.004 0.000 0.793 127 K CB 3.134 35.632 32.500 -0.002 0.000 1.241 127 K HN 0.168 nan 8.250 nan 0.000 0.431 128 V N 4.759 124.669 119.914 -0.006 0.000 2.461 128 V HA 0.201 4.318 4.120 -0.004 0.000 0.275 128 V C 0.583 176.674 176.094 -0.005 0.000 1.047 128 V CA -0.587 61.709 62.300 -0.006 0.000 0.955 128 V CB 0.408 32.226 31.823 -0.008 0.000 0.988 128 V HN 0.593 nan 8.190 nan 0.000 0.471 129 I N 0.000 120.568 120.570 -0.004 0.000 2.984 129 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 129 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 129 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494