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 2xg2_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 K N 1.654 121.877 120.400 -0.295 0.000 2.581 2 K HA 0.522 4.842 4.320 0.000 0.000 0.249 2 K C 0.211 176.061 176.600 -1.251 0.000 0.966 2 K CA -0.359 55.592 56.287 -0.560 0.000 0.811 2 K CB 1.869 34.155 32.500 -0.357 0.000 1.223 2 K HN 0.672 nan 8.250 nan 0.000 0.438 3 T N 1.023 115.133 114.554 -0.742 0.000 3.023 3 T HA -0.077 4.273 4.350 0.000 0.000 0.266 3 T C 0.044 174.496 174.700 -0.413 0.000 1.093 3 T CA 0.361 62.124 62.100 -0.561 0.000 1.129 3 T CB -0.553 68.185 68.868 -0.216 0.000 0.899 3 T HN 0.675 nan 8.240 nan 0.000 0.491 4 Y N 0.555 120.851 120.300 -0.006 0.000 2.922 4 Y HA -0.124 4.426 4.550 0.000 0.000 0.220 4 Y C 0.110 176.003 175.900 -0.011 0.000 1.086 4 Y CA -1.166 56.932 58.100 -0.003 0.000 0.937 4 Y CB -2.847 35.616 38.460 0.005 0.000 1.125 4 Y HN 0.122 nan 8.280 nan 0.000 0.514 5 V N 4.083 124.087 119.914 0.150 0.000 2.407 5 V HA 0.520 4.640 4.120 0.000 0.000 0.278 5 V C -1.523 174.604 176.094 0.055 0.000 1.037 5 V CA -2.316 60.038 62.300 0.089 0.000 0.900 5 V CB 1.295 33.137 31.823 0.031 0.000 0.983 5 V HN 0.419 nan 8.190 nan 0.000 0.459 6 P HA 0.332 nan 4.420 nan 0.000 0.275 6 P C -1.035 176.277 177.300 0.020 0.000 1.228 6 P CA -0.464 62.656 63.100 0.033 0.000 0.786 6 P CB 1.097 32.815 31.700 0.030 0.000 0.927 7 K N 0.818 121.232 120.400 0.024 0.000 2.127 7 K HA 0.250 4.570 4.320 0.000 0.000 0.240 7 K C 0.536 177.150 176.600 0.023 0.000 1.024 7 K CA -0.545 55.754 56.287 0.018 0.000 0.918 7 K CB 0.218 32.730 32.500 0.020 0.000 1.108 7 K HN 0.370 nan 8.250 nan 0.000 0.485 8 Q N 0.864 120.678 119.800 0.022 0.000 2.263 8 Q HA 0.060 4.400 4.340 0.000 0.000 0.289 8 Q C 0.256 176.280 176.000 0.040 0.000 1.061 8 Q CA -0.145 55.676 55.803 0.030 0.000 0.927 8 Q CB 0.340 29.096 28.738 0.030 0.000 1.154 8 Q HN 0.468 nan 8.270 nan 0.000 0.378 9 V N 0.052 119.997 119.914 0.052 0.000 4.862 9 V HA 0.541 4.661 4.120 0.000 0.000 0.277 9 V C -0.421 175.715 176.094 0.070 0.000 1.408 9 V CA -0.681 61.655 62.300 0.059 0.000 0.789 9 V CB 1.098 32.962 31.823 0.068 0.000 1.327 9 V HN 0.605 nan 8.190 nan 0.000 0.433 10 E N 1.670 121.919 120.200 0.082 0.000 2.199 10 E HA 0.555 4.905 4.350 0.000 0.000 0.265 10 E C -2.753 173.927 176.600 0.133 0.000 0.882 10 E CA -2.521 53.935 56.400 0.094 0.000 0.759 10 E CB 1.250 30.994 29.700 0.074 0.000 1.148 10 E HN 0.747 nan 8.360 nan 0.000 0.412 11 P HA 0.017 nan 4.420 nan 0.000 0.262 11 P C -0.628 176.832 177.300 0.267 0.000 1.199 11 P CA -0.056 63.184 63.100 0.234 0.000 0.763 11 P CB 0.394 32.245 31.700 0.252 0.000 0.790 12 R N 4.166 124.812 120.500 0.243 0.000 2.196 12 R HA 0.167 4.507 4.340 0.000 0.000 0.340 12 R C -0.703 175.766 176.300 0.280 0.000 1.043 12 R CA -0.490 55.759 56.100 0.249 0.000 0.883 12 R CB 0.124 30.528 30.300 0.173 0.000 1.078 12 R HN 0.380 nan 8.270 nan 0.000 0.462 13 W N 3.515 124.848 121.300 0.054 0.000 2.215 13 W HA 0.358 5.018 4.660 0.000 0.000 0.342 13 W C 0.002 176.555 176.519 0.057 0.000 1.237 13 W CA -0.017 57.368 57.345 0.066 0.000 1.283 13 W CB 0.815 30.260 29.460 -0.024 0.000 1.131 13 W HN 0.159 nan 8.180 nan 0.000 0.606 14 V N 2.241 122.314 119.914 0.266 0.000 3.188 14 V HA 0.508 4.628 4.120 0.000 0.000 0.305 14 V C -1.298 174.864 176.094 0.113 0.000 1.232 14 V CA -1.389 61.001 62.300 0.150 0.000 1.043 14 V CB 2.256 34.135 31.823 0.093 0.000 1.068 14 V HN 0.391 nan 8.190 nan 0.000 0.439 15 L N 2.988 124.242 121.223 0.052 0.000 2.406 15 L HA 0.734 5.074 4.340 0.000 0.000 0.272 15 L C -1.487 175.389 176.870 0.009 0.000 0.980 15 L CA -0.459 54.380 54.840 -0.003 0.000 0.831 15 L CB 1.602 43.605 42.059 -0.093 0.000 1.253 15 L HN 0.705 nan 8.230 nan 0.000 0.406 16 I N 3.303 123.884 120.570 0.019 0.000 2.693 16 I HA 0.450 4.620 4.170 0.000 0.000 0.303 16 I C -0.188 175.948 176.117 0.032 0.000 1.025 16 I CA 0.179 61.494 61.300 0.025 0.000 1.086 16 I CB 2.019 40.036 38.000 0.029 0.000 1.268 16 I HN 0.710 nan 8.210 nan 0.000 0.440 17 D N 4.094 124.513 120.400 0.032 0.000 3.099 17 D HA 0.204 4.844 4.640 0.000 0.000 0.291 17 D C 0.994 177.318 176.300 0.040 0.000 1.209 17 D CA 0.988 55.012 54.000 0.040 0.000 1.032 17 D CB 0.229 41.051 40.800 0.035 0.000 1.324 17 D HN 0.692 nan 8.370 nan 0.000 0.440 18 A N 1.146 123.985 122.820 0.032 0.000 2.238 18 A HA -0.234 4.086 4.320 0.000 0.000 0.282 18 A C 0.982 178.586 177.584 0.033 0.000 1.353 18 A CA 1.531 53.585 52.037 0.029 0.000 0.848 18 A CB -1.426 17.589 19.000 0.026 0.000 1.027 18 A HN 0.522 nan 8.150 nan 0.000 0.362 19 E N -0.975 119.246 120.200 0.035 0.000 2.358 19 E HA 0.142 4.492 4.350 0.000 0.000 0.195 19 E C 1.494 178.112 176.600 0.030 0.000 1.010 19 E CA 1.147 57.569 56.400 0.037 0.000 0.856 19 E CB -0.883 28.841 29.700 0.041 0.000 0.795 19 E HN 0.588 nan 8.360 nan 0.000 0.504 20 G N 0.075 108.891 108.800 0.026 0.000 3.042 20 G HA2 -0.017 3.944 3.960 0.000 0.000 0.212 20 G HA3 -0.017 3.944 3.960 0.000 0.000 0.212 20 G C 0.286 175.198 174.900 0.020 0.000 1.166 20 G CA -0.468 44.645 45.100 0.021 0.000 0.767 20 G HN 0.150 nan 8.290 nan 0.000 0.546 21 K N 0.614 121.028 120.400 0.023 0.000 2.087 21 K HA 0.360 4.680 4.320 0.000 0.000 0.255 21 K C -0.258 176.356 176.600 0.024 0.000 0.988 21 K CA -0.461 55.840 56.287 0.022 0.000 0.915 21 K CB 0.713 33.226 32.500 0.022 0.000 1.043 21 K HN -0.021 nan 8.250 nan 0.000 0.457 22 T N 3.472 118.040 114.554 0.022 0.000 2.784 22 T HA 0.039 4.389 4.350 0.000 0.000 0.291 22 T C 0.100 174.819 174.700 0.030 0.000 0.942 22 T CA -0.300 61.815 62.100 0.024 0.000 1.161 22 T CB 0.013 68.893 68.868 0.020 0.000 0.885 22 T HN 0.429 nan 8.240 nan 0.000 0.534 23 L N 4.198 125.444 121.223 0.038 0.000 2.601 23 L HA 0.370 4.710 4.340 0.000 0.000 0.277 23 L C 1.213 178.111 176.870 0.047 0.000 1.219 23 L CA 1.863 56.733 54.840 0.050 0.000 0.915 23 L CB -0.518 41.580 42.059 0.064 0.000 1.160 23 L HN 0.888 nan 8.230 nan 0.000 0.494 24 G N 3.677 112.505 108.800 0.047 0.000 3.079 24 G HA2 -0.307 3.653 3.960 0.000 0.000 0.214 24 G HA3 -0.307 3.653 3.960 0.000 0.000 0.214 24 G C 1.381 176.296 174.900 0.025 0.000 1.335 24 G CA 0.267 45.390 45.100 0.039 0.000 0.822 24 G HN 0.645 nan 8.290 nan 0.000 0.545 25 R N 0.322 120.835 120.500 0.021 0.000 2.200 25 R HA 0.014 4.354 4.340 0.000 0.000 0.234 25 R C 2.549 178.857 176.300 0.014 0.000 1.127 25 R CA 1.755 57.863 56.100 0.013 0.000 0.989 25 R CB -0.247 30.061 30.300 0.013 0.000 0.869 25 R HN 0.577 nan 8.270 nan 0.000 0.459 26 L N -0.419 120.817 121.223 0.021 0.000 2.168 26 L HA 0.174 4.514 4.340 0.000 0.000 0.203 26 L C 2.138 179.022 176.870 0.023 0.000 1.078 26 L CA 1.675 56.528 54.840 0.022 0.000 0.780 26 L CB -0.743 41.333 42.059 0.029 0.000 0.939 26 L HN -0.019 nan 8.230 nan 0.000 0.451 27 A N -0.704 122.133 122.820 0.030 0.000 1.917 27 A HA -0.246 4.074 4.320 0.000 0.000 0.219 27 A C 2.260 179.853 177.584 0.014 0.000 1.182 27 A CA 2.499 54.555 52.037 0.032 0.000 0.633 27 A CB -1.437 17.590 19.000 0.046 0.000 0.819 27 A HN 0.531 nan 8.150 nan 0.000 0.448 28 T N -0.071 114.488 114.554 0.007 0.000 2.624 28 T HA -0.225 4.125 4.350 0.000 0.000 0.268 28 T C 1.926 176.617 174.700 -0.015 0.000 1.041 28 T CA 2.134 64.229 62.100 -0.008 0.000 1.159 28 T CB -0.288 68.575 68.868 -0.009 0.000 0.863 28 T HN 0.645 nan 8.240 nan 0.000 0.434 29 K N 0.493 120.890 120.400 -0.005 0.000 2.057 29 K HA 0.052 4.372 4.320 0.000 0.000 0.207 29 K C 2.165 178.764 176.600 -0.001 0.000 1.049 29 K CA 1.178 57.464 56.287 -0.001 0.000 0.931 29 K CB -0.311 32.194 32.500 0.008 0.000 0.714 29 K HN 0.388 nan 8.250 nan 0.000 0.440 30 I N 0.951 121.522 120.570 0.002 0.000 2.850 30 I HA -0.219 3.951 4.170 0.000 0.000 0.266 30 I C 2.267 178.371 176.117 -0.022 0.000 1.257 30 I CA 0.649 61.947 61.300 -0.003 0.000 1.465 30 I CB -0.412 37.591 38.000 0.005 0.000 1.091 30 I HN 0.155 nan 8.210 nan 0.000 0.467 31 A N 0.909 123.713 122.820 -0.027 0.000 1.901 31 A HA -0.056 4.264 4.320 0.000 0.000 0.210 31 A C 2.346 179.876 177.584 -0.091 0.000 1.208 31 A CA 1.318 53.328 52.037 -0.046 0.000 0.644 31 A CB -0.837 18.141 19.000 -0.037 0.000 0.863 31 A HN 0.327 nan 8.150 nan 0.000 0.454 32 T N 0.824 115.318 114.554 -0.099 0.000 2.849 32 T HA -0.078 4.272 4.350 0.000 0.000 0.270 32 T C 1.729 176.312 174.700 -0.195 0.000 1.066 32 T CA 1.332 63.332 62.100 -0.166 0.000 1.130 32 T CB -0.336 68.459 68.868 -0.123 0.000 0.864 32 T HN 0.294 nan 8.240 nan 0.000 0.481 33 L N -0.064 121.108 121.223 -0.084 0.000 2.095 33 L HA 0.029 4.369 4.340 0.000 0.000 0.204 33 L C 2.418 179.226 176.870 -0.103 0.000 1.080 33 L CA 0.478 55.301 54.840 -0.028 0.000 0.759 33 L CB -0.400 41.688 42.059 0.049 0.000 0.914 33 L HN 0.201 nan 8.230 nan 0.000 0.439 34 L N -0.068 121.091 121.223 -0.107 0.000 2.083 34 L HA -0.104 4.236 4.340 0.000 0.000 0.209 34 L C 2.090 178.890 176.870 -0.117 0.000 1.083 34 L CA 1.467 56.231 54.840 -0.128 0.000 0.752 34 L CB -0.885 41.110 42.059 -0.107 0.000 0.899 34 L HN 0.214 nan 8.230 nan 0.000 0.433 35 R N -1.879 118.540 120.500 -0.135 0.000 2.716 35 R HA 0.320 4.660 4.340 0.000 0.000 0.202 35 R C 1.198 177.398 176.300 -0.166 0.000 1.114 35 R CA 0.350 56.399 56.100 -0.084 0.000 1.084 35 R CB -0.574 29.570 30.300 -0.260 0.000 1.282 35 R HN 0.120 nan 8.270 nan 0.000 0.506 36 G N -0.352 108.328 108.800 -0.201 0.000 3.274 36 G HA2 -0.018 3.942 3.960 0.000 0.000 0.250 36 G HA3 -0.018 3.942 3.960 0.000 0.000 0.250 36 G C 0.754 175.336 174.900 -0.530 0.000 1.024 36 G CA -0.283 44.687 45.100 -0.217 0.000 0.840 36 G HN 0.222 nan 8.290 nan 0.000 0.522 37 K N 1.475 121.354 120.400 -0.867 0.000 2.317 37 K HA -0.282 4.038 4.320 0.000 0.000 0.206 37 K C 1.913 178.313 176.600 -0.334 0.000 1.039 37 K CA 2.034 57.866 56.287 -0.759 0.000 0.935 37 K CB -0.404 31.702 32.500 -0.656 0.000 0.733 37 K HN 0.744 nan 8.250 nan 0.000 0.487 38 H N -0.125 118.849 119.070 -0.161 0.000 2.548 38 H HA 0.082 4.638 4.556 0.000 0.000 0.268 38 H C 0.399 175.707 175.328 -0.033 0.000 0.975 38 H CA -0.012 55.986 56.048 -0.084 0.000 1.195 38 H CB -0.278 29.448 29.762 -0.060 0.000 1.397 38 H HN 0.189 nan 8.280 nan 0.000 0.572 39 R N 1.209 121.939 120.500 0.384 0.000 2.387 39 R HA 0.320 4.660 4.340 0.000 0.000 0.314 39 R C -2.284 174.116 176.300 0.166 0.000 0.958 39 R CA -2.045 54.218 56.100 0.273 0.000 0.846 39 R CB 1.142 31.634 30.300 0.321 0.000 1.147 39 R HN -0.054 nan 8.270 nan 0.000 0.447 40 P HA -0.218 nan 4.420 nan 0.000 0.225 40 P C 0.160 177.520 177.300 0.100 0.000 1.141 40 P CA 1.081 64.231 63.100 0.083 0.000 0.774 40 P CB 0.282 32.011 31.700 0.048 0.000 0.760 41 D N -1.012 119.467 120.400 0.132 0.000 2.144 41 D HA -0.138 4.502 4.640 0.000 0.000 0.200 41 D C 0.593 176.983 176.300 0.150 0.000 0.978 41 D CA -0.017 54.056 54.000 0.122 0.000 0.833 41 D CB -0.539 40.338 40.800 0.129 0.000 0.961 41 D HN 0.177 nan 8.370 nan 0.000 0.470 42 W N 1.196 122.485 121.300 -0.019 0.000 2.694 42 W HA -0.206 4.454 4.660 0.000 0.000 0.306 42 W C -1.003 175.499 176.519 -0.029 0.000 0.835 42 W CA 0.998 58.322 57.345 -0.036 0.000 0.962 42 W CB 0.243 29.673 29.460 -0.050 0.000 1.046 42 W HN -0.043 nan 8.180 nan 0.000 0.516 43 T N 7.509 121.471 114.554 -0.988 0.000 3.348 43 T HA 0.088 4.438 4.350 0.000 0.000 0.328 43 T C -1.043 172.802 174.700 -1.425 0.000 0.913 43 T CA -0.747 60.802 62.100 -0.918 0.000 1.043 43 T CB 1.699 70.318 68.868 -0.416 0.000 1.021 43 T HN 0.329 nan 8.240 nan 0.000 0.461 44 P HA -0.185 nan 4.420 nan 0.000 0.218 44 P C 0.447 177.496 177.300 -0.417 0.000 1.146 44 P CA 1.366 63.950 63.100 -0.861 0.000 0.820 44 P CB -0.063 31.481 31.700 -0.261 0.000 0.778 45 N N -1.346 117.146 118.700 -0.347 0.000 2.453 45 N HA 0.252 4.992 4.740 0.000 0.000 0.270 45 N C 0.569 175.977 175.510 -0.170 0.000 1.195 45 N CA -0.555 52.381 53.050 -0.189 0.000 0.902 45 N CB 0.816 39.226 38.487 -0.128 0.000 1.186 45 N HN -0.096 nan 8.380 nan 0.000 0.510 46 V N -0.763 119.026 119.914 -0.208 0.000 3.406 46 V HA 0.450 4.570 4.120 0.000 0.000 0.266 46 V C -0.259 175.783 176.094 -0.086 0.000 1.697 46 V CA 0.526 62.746 62.300 -0.133 0.000 1.046 46 V CB 0.099 31.841 31.823 -0.135 0.000 0.879 46 V HN 0.476 nan 8.190 nan 0.000 0.399 47 A N 1.865 124.636 122.820 -0.082 0.000 1.940 47 A HA -0.131 4.189 4.320 0.000 0.000 0.245 47 A C -0.063 177.518 177.584 -0.004 0.000 1.356 47 A CA 1.276 53.299 52.037 -0.024 0.000 0.699 47 A CB -1.988 16.990 19.000 -0.037 0.000 1.180 47 A HN 1.534 nan 8.150 nan 0.000 0.272 48 M N 0.600 120.223 119.600 0.038 0.000 3.404 48 M HA 0.558 5.038 4.480 0.000 0.000 0.398 48 M C 0.363 176.721 176.300 0.098 0.000 1.599 48 M CA 0.555 55.895 55.300 0.066 0.000 0.696 48 M CB 0.647 33.279 32.600 0.053 0.000 1.427 48 M HN 1.362 nan 8.290 nan 0.000 0.502 49 G N -0.532 108.295 108.800 0.046 0.000 2.454 49 G HA2 0.610 4.571 3.960 0.000 0.000 0.329 49 G HA3 0.610 4.571 3.960 0.000 0.000 0.329 49 G C -0.943 173.955 174.900 -0.003 0.000 1.177 49 G CA -0.612 44.490 45.100 0.002 0.000 0.951 49 G HN 0.353 nan 8.290 nan 0.000 0.485 50 D N -0.064 120.371 120.400 0.058 0.000 2.419 50 D HA 0.029 4.669 4.640 0.000 0.000 0.236 50 D C -0.400 175.857 176.300 -0.072 0.000 1.165 50 D CA 0.683 54.732 54.000 0.081 0.000 0.882 50 D CB 0.815 41.702 40.800 0.145 0.000 1.201 50 D HN 0.028 nan 8.370 nan 0.000 0.443 51 F N 0.773 120.498 119.950 -0.375 0.000 2.421 51 F HA 0.144 4.671 4.527 0.000 0.000 0.358 51 F C 0.511 176.067 175.800 -0.407 0.000 1.115 51 F CA -0.466 57.152 58.000 -0.638 0.000 1.160 51 F CB 0.857 38.917 39.000 -1.567 0.000 1.123 51 F HN -0.094 nan 8.300 nan 0.000 0.508 52 V N 5.306 125.120 119.914 -0.166 0.000 2.439 52 V HA 0.357 4.477 4.120 0.000 0.000 0.282 52 V C -0.352 175.737 176.094 -0.008 0.000 1.039 52 V CA -0.699 61.568 62.300 -0.055 0.000 0.913 52 V CB 1.717 33.506 31.823 -0.057 0.000 0.983 52 V HN 0.394 nan 8.190 nan 0.000 0.460 53 V N 6.112 126.074 119.914 0.081 0.000 2.266 53 V HA 0.292 4.412 4.120 0.000 0.000 0.271 53 V C -0.006 176.165 176.094 0.128 0.000 1.032 53 V CA -0.531 61.874 62.300 0.174 0.000 0.806 53 V CB 1.257 33.243 31.823 0.272 0.000 1.052 53 V HN 0.603 nan 8.190 nan 0.000 0.449 54 V N 4.804 124.785 119.914 0.112 0.000 2.686 54 V HA 0.449 4.570 4.120 0.000 0.000 0.295 54 V C 0.251 176.454 176.094 0.182 0.000 1.055 54 V CA -0.038 62.322 62.300 0.100 0.000 1.050 54 V CB 1.751 33.612 31.823 0.063 0.000 0.984 54 V HN 0.522 nan 8.190 nan 0.000 0.482 55 V N 3.745 123.749 119.914 0.150 0.000 3.102 55 V HA 0.560 4.680 4.120 0.000 0.000 0.312 55 V C -0.015 176.161 176.094 0.136 0.000 1.135 55 V CA -0.873 61.544 62.300 0.194 0.000 1.022 55 V CB 2.022 33.935 31.823 0.150 0.000 1.056 55 V HN 1.076 nan 8.190 nan 0.000 0.436 56 N N 1.871 120.655 118.700 0.140 0.000 2.608 56 N HA -0.144 4.596 4.740 0.000 0.000 0.273 56 N C 0.087 175.649 175.510 0.087 0.000 1.133 56 N CA 0.885 53.994 53.050 0.098 0.000 0.726 56 N CB -0.403 38.127 38.487 0.072 0.000 0.890 56 N HN 1.082 nan 8.380 nan 0.000 0.548 57 A N 2.447 125.324 122.820 0.095 0.000 3.141 57 A HA 0.257 4.577 4.320 0.000 0.000 0.158 57 A C 0.572 178.189 177.584 0.056 0.000 1.606 57 A CA 0.964 53.045 52.037 0.075 0.000 1.052 57 A CB -0.431 18.614 19.000 0.075 0.000 1.645 57 A HN 0.883 nan 8.150 nan 0.000 0.778 58 D N -2.050 118.377 120.400 0.045 0.000 5.285 58 D HA -0.310 4.330 4.640 0.000 0.000 0.287 58 D C 0.428 176.744 176.300 0.027 0.000 2.370 58 D CA 1.466 55.483 54.000 0.029 0.000 1.039 58 D CB -0.430 40.385 40.800 0.025 0.000 1.128 58 D HN 0.856 nan 8.370 nan 0.000 1.192 59 K N -1.485 118.925 120.400 0.018 0.000 10.392 59 K HA -0.299 4.021 4.320 0.000 0.000 0.519 59 K C 0.617 177.229 176.600 0.020 0.000 0.376 59 K CA 1.862 58.160 56.287 0.018 0.000 1.951 59 K CB -1.899 30.614 32.500 0.022 0.000 0.744 59 K HN 0.692 nan 8.250 nan 0.000 1.160 60 I N 3.163 123.749 120.570 0.027 0.000 2.732 60 I HA -0.295 3.875 4.170 0.000 0.000 0.127 60 I C 0.636 176.769 176.117 0.027 0.000 0.882 60 I CA 0.357 61.676 61.300 0.031 0.000 2.785 60 I CB -0.644 37.379 38.000 0.039 0.000 0.553 60 I HN 0.212 nan 8.210 nan 0.000 0.352 61 R N 4.112 124.627 120.500 0.024 0.000 2.705 61 R HA 0.225 4.565 4.340 0.000 0.000 0.264 61 R C -0.095 176.220 176.300 0.025 0.000 0.988 61 R CA 0.008 56.121 56.100 0.021 0.000 1.103 61 R CB 0.431 30.742 30.300 0.019 0.000 0.950 61 R HN 0.540 nan 8.270 nan 0.000 0.427 62 V N 2.386 122.313 119.914 0.022 0.000 2.719 62 V HA 0.138 4.258 4.120 0.000 0.000 0.289 62 V C 0.157 176.263 176.094 0.020 0.000 1.167 62 V CA -0.352 61.963 62.300 0.025 0.000 0.929 62 V CB 1.834 33.674 31.823 0.029 0.000 1.050 62 V HN 1.005 nan 8.190 nan 0.000 0.448 63 T N 3.803 118.368 114.554 0.019 0.000 2.600 63 T HA 0.434 4.784 4.350 0.000 0.000 0.369 63 T C 1.447 176.155 174.700 0.014 0.000 1.055 63 T CA 0.457 62.566 62.100 0.015 0.000 1.051 63 T CB -0.251 68.625 68.868 0.013 0.000 1.106 63 T HN 2.195 nan 8.240 nan 0.000 0.524 64 G N 0.913 109.720 108.800 0.011 0.000 2.572 64 G HA2 -0.342 3.618 3.960 0.000 0.000 0.547 64 G HA3 -0.342 3.618 3.960 0.000 0.000 0.547 64 G C 0.337 175.244 174.900 0.011 0.000 1.354 64 G CA 0.854 45.960 45.100 0.010 0.000 0.935 64 G HN 0.893 nan 8.290 nan 0.000 0.528 65 K N 0.576 120.982 120.400 0.011 0.000 2.570 65 K HA 0.194 4.514 4.320 0.000 0.000 0.210 65 K C 1.848 178.457 176.600 0.015 0.000 1.048 65 K CA 0.068 56.361 56.287 0.011 0.000 1.167 65 K CB 0.493 32.999 32.500 0.009 0.000 0.892 65 K HN 0.442 nan 8.250 nan 0.000 0.480 66 K N 0.732 121.145 120.400 0.020 0.000 2.173 66 K HA -0.130 4.191 4.320 0.000 0.000 0.207 66 K C 0.375 176.992 176.600 0.028 0.000 1.046 66 K CA 1.001 57.306 56.287 0.031 0.000 0.929 66 K CB -0.395 32.128 32.500 0.039 0.000 0.720 66 K HN 0.085 nan 8.250 nan 0.000 0.453 67 L N 1.970 123.201 121.223 0.014 0.000 2.418 67 L HA 0.032 4.372 4.340 0.000 0.000 0.274 67 L C -0.047 176.824 176.870 0.003 0.000 1.135 67 L CA 0.153 54.993 54.840 0.001 0.000 0.870 67 L CB -0.175 41.881 42.059 -0.005 0.000 1.154 67 L HN 0.171 nan 8.230 nan 0.000 0.462 68 E N 3.450 123.650 120.200 -0.000 0.000 3.117 68 E HA -0.235 4.115 4.350 0.000 0.000 0.156 68 E C -0.035 176.573 176.600 0.014 0.000 1.699 68 E CA 1.126 57.528 56.400 0.004 0.000 0.728 68 E CB -0.965 28.735 29.700 -0.000 0.000 1.091 68 E HN 0.783 nan 8.360 nan 0.000 0.369 69 Q N -0.126 119.688 119.800 0.024 0.000 7.947 69 Q HA -0.102 4.238 4.340 0.000 0.000 0.369 69 Q C -0.329 175.695 176.000 0.041 0.000 0.943 69 Q CA 0.537 56.355 55.803 0.026 0.000 0.540 69 Q CB -0.473 28.276 28.738 0.020 0.000 0.161 69 Q HN 0.331 nan 8.270 nan 0.000 0.898 70 K N 2.528 122.964 120.400 0.060 0.000 2.349 70 K HA 0.411 4.731 4.320 0.000 0.000 0.289 70 K C -0.756 175.936 176.600 0.153 0.000 1.064 70 K CA 0.265 56.613 56.287 0.101 0.000 0.947 70 K CB 0.225 32.813 32.500 0.146 0.000 1.007 70 K HN 0.092 nan 8.250 nan 0.000 0.478 71 I N 5.961 126.610 120.570 0.132 0.000 2.382 71 I HA 0.205 4.375 4.170 0.000 0.000 0.286 71 I C -0.797 175.423 176.117 0.173 0.000 1.002 71 I CA -1.196 60.199 61.300 0.158 0.000 1.135 71 I CB 0.802 38.848 38.000 0.076 0.000 1.288 71 I HN 0.508 nan 8.210 nan 0.000 0.448 72 Y N 4.178 124.443 120.300 -0.059 0.000 2.359 72 Y HA 0.319 4.869 4.550 0.000 0.000 0.334 72 Y C 0.995 176.883 175.900 -0.020 0.000 1.058 72 Y CA -0.970 57.080 58.100 -0.083 0.000 1.244 72 Y CB 1.036 39.427 38.460 -0.116 0.000 1.187 72 Y HN 0.484 nan 8.280 nan 0.000 0.510 73 T N 2.754 117.355 114.554 0.079 0.000 2.807 73 T HA 0.733 5.083 4.350 0.000 0.000 0.279 73 T C -0.441 174.323 174.700 0.107 0.000 0.993 73 T CA -1.182 60.971 62.100 0.088 0.000 0.970 73 T CB 1.553 70.455 68.868 0.056 0.000 0.950 73 T HN 0.575 nan 8.240 nan 0.000 0.441 74 R N 1.672 122.244 120.500 0.122 0.000 2.599 74 R HA 0.449 4.789 4.340 0.000 0.000 0.295 74 R C -1.792 174.615 176.300 0.178 0.000 0.963 74 R CA -0.923 55.255 56.100 0.130 0.000 0.883 74 R CB 2.039 32.398 30.300 0.099 0.000 1.171 74 R HN 0.759 nan 8.270 nan 0.000 0.450 75 Y N 2.258 122.581 120.300 0.038 0.000 2.341 75 Y HA 0.294 4.844 4.550 0.000 0.000 0.338 75 Y C -0.187 175.744 175.900 0.053 0.000 0.965 75 Y CA -0.724 57.400 58.100 0.041 0.000 1.108 75 Y CB 1.254 39.732 38.460 0.029 0.000 1.180 75 Y HN 0.700 nan 8.280 nan 0.000 0.458 76 S N 2.864 118.301 115.700 -0.437 0.000 2.694 76 S HA 0.578 5.048 4.470 0.000 0.000 0.278 76 S C 1.131 175.266 174.600 -0.775 0.000 1.152 76 S CA -0.255 57.722 58.200 -0.372 0.000 1.010 76 S CB 0.998 64.135 63.200 -0.105 0.000 1.104 76 S HN 0.935 nan 8.310 nan 0.000 0.547 77 G N -0.359 108.270 108.800 -0.284 0.000 2.556 77 G HA2 0.074 4.034 3.960 0.000 0.000 0.215 77 G HA3 0.074 4.034 3.960 0.000 0.000 0.215 77 G C -0.018 174.711 174.900 -0.285 0.000 1.258 77 G CA 0.212 45.093 45.100 -0.364 0.000 0.811 77 G HN 0.696 nan 8.290 nan 0.000 0.557 78 Y N 2.504 122.712 120.300 -0.153 0.000 3.137 78 Y HA 0.073 4.623 4.550 0.000 0.000 0.348 78 Y C -1.437 174.471 175.900 0.013 0.000 1.275 78 Y CA -1.425 56.644 58.100 -0.052 0.000 1.516 78 Y CB -0.704 37.730 38.460 -0.045 0.000 1.268 78 Y HN 0.153 nan 8.280 nan 0.000 0.644 79 P HA 0.117 nan 4.420 nan 0.000 0.271 79 P C 0.585 177.983 177.300 0.164 0.000 1.216 79 P CA 0.737 63.937 63.100 0.166 0.000 0.776 79 P CB 0.932 32.697 31.700 0.108 0.000 0.881 80 G N 2.282 111.183 108.800 0.167 0.000 2.198 80 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 80 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 80 G C 0.717 175.705 174.900 0.146 0.000 1.025 80 G CA -0.000 45.179 45.100 0.131 0.000 0.769 80 G HN 0.876 nan 8.290 nan 0.000 0.507 81 G N -0.699 108.231 108.800 0.216 0.000 3.678 81 G HA2 0.485 4.445 3.960 0.000 0.000 0.287 81 G HA3 0.485 4.445 3.960 0.000 0.000 0.287 81 G C 0.139 175.180 174.900 0.235 0.000 1.280 81 G CA 0.029 45.220 45.100 0.151 0.000 1.118 81 G HN 0.955 nan 8.290 nan 0.000 0.563 82 L N 0.237 121.607 121.223 0.244 0.000 2.277 82 L HA 0.523 4.863 4.340 0.000 0.000 0.284 82 L C -0.200 176.745 176.870 0.126 0.000 1.028 82 L CA -0.802 54.174 54.840 0.227 0.000 0.835 82 L CB 0.736 42.894 42.059 0.164 0.000 1.215 82 L HN -0.091 nan 8.230 nan 0.000 0.425 83 K N 5.049 125.517 120.400 0.112 0.000 2.201 83 K HA 0.421 4.741 4.320 0.000 0.000 0.278 83 K C -0.725 175.922 176.600 0.079 0.000 1.027 83 K CA -0.510 55.825 56.287 0.079 0.000 0.909 83 K CB 1.270 33.810 32.500 0.067 0.000 1.062 83 K HN 0.481 nan 8.250 nan 0.000 0.465 84 K N 3.575 124.013 120.400 0.064 0.000 2.235 84 K HA 0.471 4.791 4.320 0.000 0.000 0.266 84 K C -0.571 176.066 176.600 0.061 0.000 0.980 84 K CA -0.465 55.861 56.287 0.064 0.000 0.849 84 K CB 1.256 33.786 32.500 0.050 0.000 1.098 84 K HN 0.414 nan 8.250 nan 0.000 0.445 85 I N 4.962 125.579 120.570 0.080 0.000 2.478 85 I HA 0.281 4.451 4.170 0.000 0.000 0.287 85 I C -2.288 173.858 176.117 0.049 0.000 1.042 85 I CA -2.420 58.912 61.300 0.053 0.000 1.067 85 I CB 2.293 40.321 38.000 0.046 0.000 1.233 85 I HN 0.401 nan 8.210 nan 0.000 0.431 86 P HA 0.138 nan 4.420 nan 0.000 0.274 86 P C 0.900 178.144 177.300 -0.094 0.000 1.237 86 P CA -0.401 62.699 63.100 0.001 0.000 0.793 86 P CB 1.766 33.466 31.700 0.001 0.000 0.977 87 L N 0.963 122.130 121.223 -0.093 0.000 2.021 87 L HA -0.263 4.077 4.340 0.000 0.000 0.215 87 L C 2.520 179.297 176.870 -0.154 0.000 1.074 87 L CA 1.981 56.706 54.840 -0.192 0.000 0.760 87 L CB -0.502 41.515 42.059 -0.069 0.000 0.889 87 L HN 0.473 nan 8.230 nan 0.000 0.433 88 E N -0.368 119.783 120.200 -0.082 0.000 2.045 88 E HA -0.310 4.040 4.350 0.000 0.000 0.212 88 E C 2.107 178.659 176.600 -0.079 0.000 1.039 88 E CA 1.640 58.002 56.400 -0.064 0.000 0.860 88 E CB -0.209 29.467 29.700 -0.039 0.000 0.776 88 E HN 0.319 nan 8.360 nan 0.000 0.467 89 K N 0.183 120.538 120.400 -0.075 0.000 2.089 89 K HA -0.182 4.138 4.320 0.000 0.000 0.210 89 K C 2.062 178.609 176.600 -0.088 0.000 1.048 89 K CA 1.228 57.474 56.287 -0.069 0.000 0.926 89 K CB -0.361 32.110 32.500 -0.049 0.000 0.714 89 K HN 0.228 nan 8.250 nan 0.000 0.448 90 M N 0.307 119.817 119.600 -0.150 0.000 2.117 90 M HA -0.110 4.370 4.480 0.000 0.000 0.262 90 M C 2.294 178.533 176.300 -0.101 0.000 1.065 90 M CA 1.350 56.547 55.300 -0.171 0.000 1.114 90 M CB -0.645 31.692 32.600 -0.438 0.000 1.361 90 M HN 0.093 nan 8.290 nan 0.000 0.408 91 L N -0.867 120.292 121.223 -0.106 0.000 2.049 91 L HA -0.081 4.259 4.340 0.000 0.000 0.203 91 L C 2.653 179.488 176.870 -0.057 0.000 1.074 91 L CA 0.898 55.701 54.840 -0.062 0.000 0.749 91 L CB -0.904 41.122 42.059 -0.055 0.000 0.907 91 L HN 0.230 nan 8.230 nan 0.000 0.439 92 A N -1.312 121.469 122.820 -0.065 0.000 1.940 92 A HA -0.248 4.072 4.320 0.000 0.000 0.221 92 A C 1.446 178.971 177.584 -0.097 0.000 1.190 92 A CA 2.415 54.412 52.037 -0.066 0.000 0.647 92 A CB -0.630 18.333 19.000 -0.062 0.000 0.821 92 A HN 0.398 nan 8.150 nan 0.000 0.457 93 T N -1.851 112.623 114.554 -0.133 0.000 3.170 93 T HA 0.496 4.846 4.350 0.000 0.000 0.315 93 T C -1.028 173.501 174.700 -0.286 0.000 0.967 93 T CA -0.284 61.648 62.100 -0.281 0.000 1.024 93 T CB 0.040 68.703 68.868 -0.341 0.000 1.018 93 T HN 0.539 nan 8.240 nan 0.000 0.449 94 H N 3.328 122.394 119.070 -0.007 0.000 3.180 94 H HA -0.073 4.483 4.556 0.000 0.000 0.352 94 H C -2.567 172.756 175.328 -0.009 0.000 1.345 94 H CA 0.599 56.648 56.048 0.001 0.000 1.275 94 H CB -1.319 28.445 29.762 0.004 0.000 1.489 94 H HN 0.550 nan 8.280 nan 0.000 0.458 95 P HA -0.115 nan 4.420 nan 0.000 0.221 95 P C 1.495 178.833 177.300 0.064 0.000 1.155 95 P CA 1.270 64.396 63.100 0.043 0.000 0.812 95 P CB 0.383 32.099 31.700 0.026 0.000 0.801 96 E N 1.269 121.516 120.200 0.077 0.000 2.204 96 E HA -0.209 4.141 4.350 0.000 0.000 0.195 96 E C 2.104 178.752 176.600 0.080 0.000 0.990 96 E CA 0.921 57.358 56.400 0.060 0.000 0.821 96 E CB -0.991 28.726 29.700 0.029 0.000 0.750 96 E HN 0.261 nan 8.360 nan 0.000 0.477 97 R N 1.022 121.585 120.500 0.105 0.000 2.073 97 R HA -0.048 4.293 4.340 0.000 0.000 0.229 97 R C 2.438 178.849 176.300 0.186 0.000 1.120 97 R CA 1.164 57.348 56.100 0.140 0.000 0.967 97 R CB -0.133 30.240 30.300 0.122 0.000 0.862 97 R HN 0.069 nan 8.270 nan 0.000 0.436 98 V N 1.822 121.806 119.914 0.118 0.000 2.278 98 V HA -0.319 3.801 4.120 0.000 0.000 0.251 98 V C 2.357 178.583 176.094 0.220 0.000 1.062 98 V CA 1.955 64.331 62.300 0.127 0.000 1.038 98 V CB -0.635 31.196 31.823 0.012 0.000 0.646 98 V HN 0.443 nan 8.190 nan 0.000 0.447 99 L N -0.237 121.080 121.223 0.157 0.000 2.095 99 L HA -0.060 4.280 4.340 0.000 0.000 0.204 99 L C 2.440 179.419 176.870 0.182 0.000 1.080 99 L CA 1.824 56.753 54.840 0.148 0.000 0.759 99 L CB -0.873 41.244 42.059 0.097 0.000 0.914 99 L HN 0.438 nan 8.230 nan 0.000 0.439 100 E N -0.855 119.457 120.200 0.187 0.000 2.147 100 E HA -0.304 4.046 4.350 0.000 0.000 0.199 100 E C 2.042 178.826 176.600 0.308 0.000 1.005 100 E CA 1.414 57.965 56.400 0.252 0.000 0.810 100 E CB -0.079 29.760 29.700 0.231 0.000 0.736 100 E HN 0.546 nan 8.360 nan 0.000 0.460 101 H N 0.003 119.175 119.070 0.171 0.000 2.256 101 H HA -0.034 4.522 4.556 0.000 0.000 0.301 101 H C 2.033 177.395 175.328 0.056 0.000 1.062 101 H CA 1.762 57.872 56.048 0.102 0.000 1.283 101 H CB -0.289 29.579 29.762 0.176 0.000 1.379 101 H HN 0.169 nan 8.280 nan 0.000 0.493 102 A N 1.040 124.061 122.820 0.335 0.000 1.927 102 A HA -0.219 4.101 4.320 0.000 0.000 0.220 102 A C 2.843 180.486 177.584 0.099 0.000 1.185 102 A CA 3.166 55.323 52.037 0.201 0.000 0.639 102 A CB -1.240 17.856 19.000 0.160 0.000 0.820 102 A HN 0.424 nan 8.150 nan 0.000 0.451 103 V N -1.520 118.464 119.914 0.117 0.000 2.307 103 V HA -0.249 3.871 4.120 0.000 0.000 0.245 103 V C 2.313 178.450 176.094 0.073 0.000 1.045 103 V CA 2.410 64.769 62.300 0.098 0.000 1.024 103 V CB -1.195 30.705 31.823 0.128 0.000 0.651 103 V HN 0.579 nan 8.190 nan 0.000 0.449 104 K N 1.907 122.340 120.400 0.055 0.000 2.034 104 K HA -0.165 4.155 4.320 0.000 0.000 0.214 104 K C 1.906 178.402 176.600 -0.174 0.000 1.051 104 K CA 2.130 58.310 56.287 -0.178 0.000 0.931 104 K CB -1.003 31.150 32.500 -0.578 0.000 0.715 104 K HN 0.581 nan 8.250 nan 0.000 0.446 105 G N -0.099 108.598 108.800 -0.172 0.000 3.028 105 G HA2 -0.065 3.895 3.960 0.000 0.000 0.205 105 G HA3 -0.065 3.895 3.960 0.000 0.000 0.205 105 G C 0.692 175.554 174.900 -0.063 0.000 1.182 105 G CA 0.154 45.177 45.100 -0.128 0.000 0.860 105 G HN 0.323 nan 8.290 nan 0.000 0.507 106 M N -0.036 119.537 119.600 -0.045 0.000 2.540 106 M HA 0.384 4.864 4.480 0.000 0.000 0.404 106 M C -0.524 175.759 176.300 -0.029 0.000 1.133 106 M CA 0.073 55.356 55.300 -0.029 0.000 0.900 106 M CB 0.964 33.556 32.600 -0.014 0.000 1.540 106 M HN -0.065 nan 8.290 nan 0.000 0.539 107 L N 0.106 121.309 121.223 -0.033 0.000 2.333 107 L HA 0.650 4.990 4.340 0.000 0.000 0.269 107 L C -2.200 174.655 176.870 -0.025 0.000 1.010 107 L CA -2.074 52.753 54.840 -0.020 0.000 0.818 107 L CB 1.138 43.197 42.059 0.000 0.000 1.306 107 L HN -0.133 nan 8.230 nan 0.000 0.430 108 P HA -0.011 nan 4.420 nan 0.000 0.266 108 P C -0.136 177.151 177.300 -0.022 0.000 1.193 108 P CA -0.084 63.014 63.100 -0.004 0.000 0.770 108 P CB 0.425 32.138 31.700 0.022 0.000 0.836 109 K N 1.017 121.401 120.400 -0.027 0.000 2.418 109 K HA 0.114 4.434 4.320 0.000 0.000 0.195 109 K C 1.168 177.748 176.600 -0.032 0.000 1.035 109 K CA 0.119 56.382 56.287 -0.040 0.000 1.003 109 K CB -0.331 32.145 32.500 -0.041 0.000 0.793 109 K HN 0.472 nan 8.250 nan 0.000 0.494 110 G N 2.674 111.462 108.800 -0.019 0.000 2.583 110 G HA2 0.051 4.011 3.960 0.000 0.000 0.275 110 G HA3 0.051 4.011 3.960 0.000 0.000 0.275 110 G C -1.393 173.497 174.900 -0.016 0.000 1.342 110 G CA -1.046 44.044 45.100 -0.015 0.000 1.030 110 G HN -0.016 nan 8.290 nan 0.000 0.520 111 P HA -0.083 nan 4.420 nan 0.000 0.219 111 P C 2.026 179.322 177.300 -0.006 0.000 1.150 111 P CA 0.566 63.660 63.100 -0.009 0.000 0.814 111 P CB 0.190 31.885 31.700 -0.008 0.000 0.787 112 L N 0.953 122.172 121.223 -0.007 0.000 2.005 112 L HA 0.062 4.402 4.340 0.000 0.000 0.207 112 L C 2.614 179.484 176.870 0.001 0.000 1.072 112 L CA 2.479 57.315 54.840 -0.007 0.000 0.744 112 L CB -1.870 40.184 42.059 -0.009 0.000 0.895 112 L HN -0.027 nan 8.230 nan 0.000 0.433 113 G N 0.229 109.032 108.800 0.005 0.000 2.503 113 G HA2 -0.373 3.587 3.960 0.000 0.000 0.221 113 G HA3 -0.373 3.587 3.960 0.000 0.000 0.221 113 G C 1.637 176.544 174.900 0.012 0.000 1.131 113 G CA 1.167 46.272 45.100 0.008 0.000 0.756 113 G HN 0.645 nan 8.290 nan 0.000 0.572 114 R N -0.136 120.368 120.500 0.006 0.000 2.276 114 R HA 0.297 4.637 4.340 0.000 0.000 0.196 114 R C 2.261 178.600 176.300 0.065 0.000 0.961 114 R CA 0.531 56.649 56.100 0.030 0.000 1.024 114 R CB -0.282 30.011 30.300 -0.011 0.000 0.940 114 R HN 0.333 nan 8.270 nan 0.000 0.480 115 R N 1.349 121.862 120.500 0.021 0.000 2.073 115 R HA 0.043 4.383 4.340 0.000 0.000 0.229 115 R C 2.088 178.361 176.300 -0.045 0.000 1.120 115 R CA 1.031 57.129 56.100 -0.003 0.000 0.967 115 R CB -0.219 30.070 30.300 -0.019 0.000 0.862 115 R HN 0.249 nan 8.270 nan 0.000 0.436 116 L N -0.044 121.152 121.223 -0.044 0.000 2.012 116 L HA -0.221 4.119 4.340 0.000 0.000 0.210 116 L C 2.361 179.171 176.870 -0.100 0.000 1.073 116 L CA 1.419 56.196 54.840 -0.106 0.000 0.748 116 L CB -0.726 41.302 42.059 -0.052 0.000 0.891 116 L HN 0.208 nan 8.230 nan 0.000 0.431 117 F N 1.321 121.192 119.950 -0.133 0.000 2.147 117 F HA -0.288 4.239 4.527 0.000 0.000 0.301 117 F C 2.432 178.151 175.800 -0.135 0.000 1.084 117 F CA 1.721 59.648 58.000 -0.122 0.000 1.268 117 F CB -0.243 38.702 39.000 -0.091 0.000 1.009 117 F HN -0.071 nan 8.300 nan 0.000 0.486 118 K N -0.103 120.208 120.400 -0.148 0.000 2.097 118 K HA -0.114 4.206 4.320 0.000 0.000 0.206 118 K C 1.134 177.525 176.600 -0.348 0.000 1.049 118 K CA 1.119 57.273 56.287 -0.222 0.000 0.933 118 K CB -0.252 32.203 32.500 -0.074 0.000 0.717 118 K HN 0.163 nan 8.250 nan 0.000 0.442 119 R N 1.643 121.850 120.500 -0.488 0.000 4.739 119 R HA 0.076 4.416 4.340 0.000 0.000 0.203 119 R C -0.054 175.865 176.300 -0.635 0.000 2.125 119 R CA 0.335 55.896 56.100 -0.899 0.000 1.743 119 R CB -0.635 28.864 30.300 -1.335 0.000 1.271 119 R HN 0.153 nan 8.270 nan 0.000 0.746 120 L N 0.535 121.484 121.223 -0.456 0.000 2.680 120 L HA 0.376 4.716 4.340 0.000 0.000 0.260 120 L C -1.697 174.986 176.870 -0.311 0.000 0.975 120 L CA -0.625 53.998 54.840 -0.361 0.000 0.920 120 L CB 1.674 43.503 42.059 -0.383 0.000 1.234 120 L HN -0.040 nan 8.230 nan 0.000 0.429 121 K N 3.273 123.596 120.400 -0.128 0.000 2.213 121 K HA 0.709 5.029 4.320 0.000 0.000 0.270 121 K C -0.665 175.845 176.600 -0.150 0.000 1.002 121 K CA -0.330 55.903 56.287 -0.091 0.000 0.868 121 K CB 2.299 34.969 32.500 0.284 0.000 1.093 121 K HN 0.365 nan 8.250 nan 0.000 0.454 122 V N 4.337 124.018 119.914 -0.388 0.000 2.604 122 V HA 0.530 4.651 4.120 0.000 0.000 0.305 122 V C -1.075 174.697 176.094 -0.536 0.000 1.043 122 V CA -0.781 61.354 62.300 -0.276 0.000 0.888 122 V CB 0.942 32.694 31.823 -0.118 0.000 0.995 122 V HN 0.627 nan 8.190 nan 0.000 0.429 123 Y N 1.396 121.744 120.300 0.079 0.000 2.698 123 Y HA 0.727 5.277 4.550 0.000 0.000 0.332 123 Y C 0.693 176.631 175.900 0.062 0.000 1.119 123 Y CA -0.527 57.616 58.100 0.072 0.000 1.109 123 Y CB 2.037 40.543 38.460 0.076 0.000 1.308 123 Y HN 0.504 nan 8.280 nan 0.000 0.499 124 A N -0.531 122.431 122.820 0.237 0.000 2.508 124 A HA 0.384 4.704 4.320 0.000 0.000 0.250 124 A C 1.606 179.258 177.584 0.112 0.000 1.208 124 A CA 0.554 52.674 52.037 0.138 0.000 0.960 124 A CB -0.736 18.323 19.000 0.098 0.000 1.099 124 A HN 0.949 nan 8.150 nan 0.000 0.542 125 G N 2.003 110.878 108.800 0.124 0.000 2.736 125 G HA2 -0.037 3.923 3.960 0.000 0.000 0.214 125 G HA3 -0.037 3.923 3.960 0.000 0.000 0.214 125 G C -0.012 174.919 174.900 0.051 0.000 1.327 125 G CA 1.274 46.414 45.100 0.067 0.000 0.818 125 G HN 0.462 nan 8.290 nan 0.000 0.611 126 P HA -0.023 nan 4.420 nan 0.000 0.217 126 P C -0.455 176.845 177.300 -0.001 0.000 1.235 126 P CA 1.606 64.747 63.100 0.068 0.000 0.726 126 P CB -0.265 31.483 31.700 0.081 0.000 0.664 127 D N -3.415 116.970 120.400 -0.025 0.000 2.846 127 D HA -0.107 4.533 4.640 0.000 0.000 0.231 127 D C 0.107 176.177 176.300 -0.385 0.000 1.102 127 D CA 0.516 54.416 54.000 -0.168 0.000 0.744 127 D CB -2.527 38.189 40.800 -0.140 0.000 1.092 127 D HN 0.585 nan 8.370 nan 0.000 0.437 128 H N -0.556 118.274 119.070 -0.400 0.000 3.082 128 H HA 0.247 4.804 4.556 0.000 0.000 0.275 128 H C -2.199 172.803 175.328 -0.543 0.000 1.032 128 H CA -1.613 54.017 56.048 -0.697 0.000 1.477 128 H CB 0.288 29.917 29.762 -0.222 0.000 1.520 128 H HN 0.070 nan 8.280 nan 0.000 0.521 129 P HA 0.057 nan 4.420 nan 0.000 0.237 129 P C -0.951 176.065 177.300 -0.473 0.000 1.701 129 P CA 0.268 63.036 63.100 -0.553 0.000 0.955 129 P CB -0.964 30.505 31.700 -0.384 0.000 1.937 130 H N 0.998 119.930 119.070 -0.231 0.000 2.970 130 H HA 0.286 4.842 4.556 0.000 0.000 0.315 130 H C 0.048 175.285 175.328 -0.152 0.000 0.992 130 H CA -0.691 55.308 56.048 -0.082 0.000 1.363 130 H CB 1.273 31.163 29.762 0.215 0.000 1.532 130 H HN -0.081 nan 8.280 nan 0.000 0.514 131 Q N 2.389 122.141 119.800 -0.080 0.000 2.640 131 Q HA 0.356 4.696 4.340 0.000 0.000 0.389 131 Q C 0.130 176.005 176.000 -0.208 0.000 1.012 131 Q CA -0.282 55.450 55.803 -0.118 0.000 1.060 131 Q CB 0.903 29.577 28.738 -0.107 0.000 1.332 131 Q HN 0.697 nan 8.270 nan 0.000 0.418 132 A N 0.266 122.874 122.820 -0.352 0.000 2.631 132 A HA 0.402 4.722 4.320 0.000 0.000 0.294 132 A C 0.293 177.557 177.584 -0.533 0.000 1.156 132 A CA 0.013 51.679 52.037 -0.618 0.000 0.963 132 A CB 0.209 18.436 19.000 -1.288 0.000 1.202 132 A HN 0.435 nan 8.150 nan 0.000 0.523 133 Q N -0.642 119.017 119.800 -0.235 0.000 0.433 133 Q HA -0.218 4.122 4.340 0.000 0.000 0.262 133 Q C -0.930 175.077 176.000 0.011 0.000 1.088 133 Q CA 1.217 56.965 55.803 -0.091 0.000 0.343 133 Q CB -0.435 28.252 28.738 -0.084 0.000 5.461 133 Q HN 1.214 nan 8.270 nan 0.000 0.303 134 R N -2.524 118.022 120.500 0.077 0.000 2.310 134 R HA 0.229 4.569 4.340 0.000 0.000 0.145 134 R C -2.893 173.454 176.300 0.079 0.000 1.024 134 R CA -0.569 55.602 56.100 0.117 0.000 0.753 134 R CB -0.584 29.775 30.300 0.098 0.000 1.244 134 R HN 0.250 nan 8.270 nan 0.000 0.544 135 P HA -0.163 nan 4.420 nan 0.000 0.212 135 P C -0.286 177.041 177.300 0.043 0.000 1.069 135 P CA 0.597 63.731 63.100 0.056 0.000 1.331 135 P CB 0.145 31.880 31.700 0.058 0.000 1.513 136 E N 3.667 123.886 120.200 0.032 0.000 2.729 136 E HA -0.104 4.247 4.350 0.000 0.000 0.246 136 E C -0.282 176.330 176.600 0.019 0.000 0.984 136 E CA 0.260 56.673 56.400 0.021 0.000 0.951 136 E CB 0.234 29.945 29.700 0.018 0.000 0.914 136 E HN 0.247 nan 8.360 nan 0.000 0.509 137 K N 4.395 124.806 120.400 0.018 0.000 2.098 137 K HA 0.368 4.688 4.320 0.000 0.000 0.258 137 K C -0.244 176.363 176.600 0.011 0.000 0.973 137 K CA -0.759 55.535 56.287 0.011 0.000 0.898 137 K CB 0.995 33.501 32.500 0.010 0.000 1.057 137 K HN 0.579 nan 8.250 nan 0.000 0.447 138 L N 2.677 123.905 121.223 0.007 0.000 2.556 138 L HA 0.317 4.657 4.340 0.000 0.000 0.243 138 L C -0.139 176.735 176.870 0.006 0.000 1.331 138 L CA -0.210 54.635 54.840 0.009 0.000 0.927 138 L CB 1.004 43.068 42.059 0.008 0.000 1.219 138 L HN 0.900 nan 8.230 nan 0.000 0.490 139 E N 0.000 120.204 120.200 0.007 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440