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 1lyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVIAK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.743 176.300 -0.928 0.000 1.140 1 M CA 0.000 54.756 55.300 -0.907 0.000 0.988 1 M CB 0.000 31.688 32.600 -1.520 0.000 1.302 2 N N 1.955 120.211 118.700 -0.740 0.000 3.039 2 N HA 0.508 5.247 4.740 -0.001 0.000 0.257 2 N C -0.072 175.287 175.510 -0.251 0.000 1.497 2 N CA -0.746 52.102 53.050 -0.336 0.000 0.861 2 N CB 0.321 38.770 38.487 -0.063 0.000 1.479 2 N HN 0.581 nan 8.380 nan 0.000 0.547 3 I N -0.318 120.220 120.570 -0.053 0.000 2.208 3 I HA -0.057 4.112 4.170 -0.001 0.000 0.245 3 I C 1.167 177.134 176.117 -0.249 0.000 1.097 3 I CA 1.508 62.720 61.300 -0.146 0.000 1.363 3 I CB -0.476 37.411 38.000 -0.188 0.000 1.051 3 I HN 0.605 nan 8.210 nan 0.000 0.413 4 F N 0.937 120.805 119.950 -0.137 0.000 2.102 4 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 4 F C 2.520 178.357 175.800 0.062 0.000 1.105 4 F CA 1.899 59.859 58.000 -0.066 0.000 1.239 4 F CB -0.742 38.197 39.000 -0.103 0.000 0.991 4 F HN 0.118 nan 8.300 nan 0.000 0.474 5 E N -0.281 119.985 120.200 0.110 0.000 2.152 5 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 5 E C 2.181 178.731 176.600 -0.084 0.000 0.983 5 E CA 0.946 57.347 56.400 0.002 0.000 0.818 5 E CB -0.224 29.406 29.700 -0.117 0.000 0.758 5 E HN 0.429 nan 8.360 nan 0.000 0.467 6 M N 0.692 120.168 119.600 -0.207 0.000 2.077 6 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 6 M C 2.053 178.276 176.300 -0.129 0.000 1.070 6 M CA 1.529 56.623 55.300 -0.342 0.000 1.125 6 M CB -0.000 32.332 32.600 -0.445 0.000 1.339 6 M HN 0.130 nan 8.290 nan 0.000 0.409 7 L N -0.012 121.161 121.223 -0.084 0.000 2.131 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 7 L C 2.634 179.473 176.870 -0.050 0.000 1.092 7 L CA 1.119 55.914 54.840 -0.074 0.000 0.759 7 L CB -0.609 41.333 42.059 -0.196 0.000 0.903 7 L HN 0.357 nan 8.230 nan 0.000 0.435 8 R N 0.748 121.248 120.500 -0.000 0.000 2.120 8 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 8 R C 1.997 178.277 176.300 -0.033 0.000 1.123 8 R CA 1.543 57.588 56.100 -0.090 0.000 0.975 8 R CB -0.422 29.871 30.300 -0.012 0.000 0.866 8 R HN 0.278 nan 8.270 nan 0.000 0.446 9 I N 0.354 120.943 120.570 0.032 0.000 2.286 9 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 9 I C 1.402 177.576 176.117 0.095 0.000 1.104 9 I CA 1.409 62.758 61.300 0.082 0.000 1.397 9 I CB -0.221 37.891 38.000 0.186 0.000 1.072 9 I HN 0.182 nan 8.210 nan 0.000 0.417 10 D N 0.388 120.869 120.400 0.135 0.000 2.183 10 D HA -0.127 4.512 4.640 -0.001 0.000 0.203 10 D C 2.054 178.409 176.300 0.091 0.000 0.969 10 D CA 1.065 55.146 54.000 0.136 0.000 0.842 10 D CB -0.011 40.906 40.800 0.194 0.000 0.957 10 D HN 0.348 nan 8.370 nan 0.000 0.484 11 E N -0.034 120.199 120.200 0.055 0.000 2.307 11 E HA 0.216 4.565 4.350 -0.001 0.000 0.195 11 E C 1.406 178.014 176.600 0.012 0.000 0.975 11 E CA 0.518 56.960 56.400 0.071 0.000 0.878 11 E CB 0.724 30.476 29.700 0.086 0.000 0.845 11 E HN 0.183 nan 8.360 nan 0.000 0.488 12 G N 1.634 110.409 108.800 -0.042 0.000 2.698 12 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.233 12 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.233 12 G C -0.919 173.922 174.900 -0.100 0.000 1.352 12 G CA -0.088 44.968 45.100 -0.074 0.000 0.879 12 G HN 0.195 nan 8.290 nan 0.000 0.567 13 L N -0.216 120.944 121.223 -0.105 0.000 2.470 13 L HA 0.860 5.199 4.340 -0.001 0.000 0.268 13 L C -0.224 176.591 176.870 -0.091 0.000 0.964 13 L CA -0.626 54.164 54.840 -0.083 0.000 0.839 13 L CB 1.813 43.831 42.059 -0.069 0.000 1.276 13 L HN 0.833 nan 8.230 nan 0.000 0.403 14 R N 5.428 125.894 120.500 -0.056 0.000 2.575 14 R HA 0.502 4.842 4.340 -0.001 0.000 0.293 14 R C -0.050 176.293 176.300 0.072 0.000 0.983 14 R CA -0.722 55.348 56.100 -0.051 0.000 0.887 14 R CB 1.903 32.054 30.300 -0.248 0.000 1.184 14 R HN 0.714 nan 8.270 nan 0.000 0.445 15 L N 1.197 122.451 121.223 0.051 0.000 2.592 15 L HA 0.191 4.531 4.340 -0.001 0.000 0.227 15 L C 0.505 177.425 176.870 0.084 0.000 1.127 15 L CA 0.415 55.294 54.840 0.064 0.000 0.884 15 L CB -0.149 41.931 42.059 0.035 0.000 1.065 15 L HN 0.359 nan 8.230 nan 0.000 0.457 16 K N 0.779 121.247 120.400 0.113 0.000 2.318 16 K HA 0.457 4.776 4.320 -0.001 0.000 0.249 16 K C -0.286 176.437 176.600 0.204 0.000 0.942 16 K CA -0.600 55.758 56.287 0.119 0.000 0.808 16 K CB 1.487 34.039 32.500 0.086 0.000 1.189 16 K HN -0.118 nan 8.250 nan 0.000 0.428 17 I N 5.079 125.739 120.570 0.150 0.000 2.845 17 I HA -0.021 4.148 4.170 -0.001 0.000 0.296 17 I C -0.156 176.121 176.117 0.267 0.000 1.216 17 I CA 0.466 61.859 61.300 0.155 0.000 1.438 17 I CB -0.280 37.742 38.000 0.036 0.000 1.342 17 I HN 0.660 nan 8.210 nan 0.000 0.577 18 Y N 4.282 124.686 120.300 0.173 0.000 2.669 18 Y HA 0.649 5.199 4.550 -0.001 0.000 0.335 18 Y C -1.123 174.885 175.900 0.179 0.000 1.116 18 Y CA -1.637 56.556 58.100 0.155 0.000 1.081 18 Y CB 0.937 39.451 38.460 0.090 0.000 1.297 18 Y HN 0.265 nan 8.280 nan 0.000 0.484 19 K N 2.080 122.580 120.400 0.167 0.000 2.159 19 K HA 0.224 4.543 4.320 -0.001 0.000 0.266 19 K C -0.893 175.747 176.600 0.066 0.000 0.975 19 K CA -0.840 55.420 56.287 -0.045 0.000 0.865 19 K CB 1.211 33.639 32.500 -0.121 0.000 1.087 19 K HN 0.853 nan 8.250 nan 0.000 0.446 20 D N 0.590 120.956 120.400 -0.056 0.000 2.398 20 D HA -0.086 4.553 4.640 -0.001 0.000 0.264 20 D C 1.194 177.514 176.300 0.033 0.000 1.263 20 D CA -0.121 53.928 54.000 0.081 0.000 1.037 20 D CB 0.008 40.850 40.800 0.071 0.000 1.101 20 D HN 0.565 nan 8.370 nan 0.000 0.551 21 T N -3.075 111.512 114.554 0.055 0.000 2.929 21 T HA -0.139 4.210 4.350 -0.001 0.000 0.271 21 T C 1.066 175.724 174.700 -0.070 0.000 1.085 21 T CA 0.953 63.059 62.100 0.010 0.000 1.125 21 T CB -0.249 68.642 68.868 0.038 0.000 0.874 21 T HN 0.405 nan 8.240 nan 0.000 0.494 22 E N 0.794 120.905 120.200 -0.148 0.000 2.479 22 E HA 0.248 4.597 4.350 -0.001 0.000 0.193 22 E C 1.604 177.846 176.600 -0.597 0.000 1.049 22 E CA 0.562 56.754 56.400 -0.347 0.000 0.870 22 E CB 0.209 29.672 29.700 -0.394 0.000 0.944 22 E HN 0.745 nan 8.360 nan 0.000 0.492 23 G N 1.191 109.729 108.800 -0.438 0.000 2.141 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G C -0.308 174.297 174.900 -0.491 0.000 0.984 23 G CA -0.085 44.763 45.100 -0.419 0.000 0.660 23 G HN 0.136 nan 8.290 nan 0.000 0.525 24 Y N -0.382 119.798 120.300 -0.201 0.000 2.334 24 Y HA 0.637 5.187 4.550 -0.001 0.000 0.328 24 Y C 0.682 176.420 175.900 -0.269 0.000 1.130 24 Y CA -1.946 56.008 58.100 -0.243 0.000 1.163 24 Y CB 0.510 38.892 38.460 -0.130 0.000 1.207 24 Y HN 0.144 nan 8.280 nan 0.000 0.471 25 Y N 1.593 121.929 120.300 0.061 0.000 2.650 25 Y HA 0.210 4.759 4.550 -0.001 0.000 0.331 25 Y C 0.624 176.428 175.900 -0.158 0.000 1.165 25 Y CA 0.112 58.170 58.100 -0.070 0.000 1.473 25 Y CB -0.067 38.380 38.460 -0.021 0.000 1.224 25 Y HN 0.533 nan 8.280 nan 0.000 0.533 26 T N 4.666 119.104 114.554 -0.194 0.000 2.883 26 T HA 0.724 5.074 4.350 -0.001 0.000 0.296 26 T C -1.133 173.374 174.700 -0.322 0.000 1.117 26 T CA -0.719 61.173 62.100 -0.346 0.000 1.006 26 T CB 2.089 70.547 68.868 -0.683 0.000 1.191 26 T HN 0.497 nan 8.240 nan 0.000 0.508 27 I N -0.469 120.095 120.570 -0.010 0.000 3.102 27 I HA 0.568 4.737 4.170 -0.001 0.000 0.310 27 I C 0.707 177.013 176.117 0.314 0.000 1.246 27 I CA 0.228 61.661 61.300 0.222 0.000 0.979 27 I CB 1.647 39.742 38.000 0.160 0.000 1.267 27 I HN 0.880 nan 8.210 nan 0.000 0.451 28 G N 4.523 113.490 108.800 0.278 0.000 2.591 28 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.298 28 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.298 28 G C 0.007 175.002 174.900 0.158 0.000 1.195 28 G CA 0.507 45.714 45.100 0.177 0.000 0.989 28 G HN 0.710 nan 8.290 nan 0.000 0.551 29 I N 2.657 123.281 120.570 0.090 0.000 2.373 29 I HA 0.481 4.650 4.170 -0.001 0.000 0.287 29 I C 1.405 177.655 176.117 0.221 0.000 1.124 29 I CA 0.726 61.994 61.300 -0.052 0.000 1.273 29 I CB 0.201 37.813 38.000 -0.646 0.000 1.578 29 I HN 1.711 nan 8.210 nan 0.000 0.572 30 G N 2.395 111.389 108.800 0.322 0.000 2.198 30 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.260 30 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.260 30 G C 0.191 175.236 174.900 0.242 0.000 1.025 30 G CA 0.030 45.351 45.100 0.368 0.000 0.769 30 G HN 0.740 nan 8.290 nan 0.000 0.507 31 H N -0.274 118.884 119.070 0.147 0.000 3.004 31 H HA 0.481 5.036 4.556 -0.001 0.000 0.267 31 H C 0.827 176.146 175.328 -0.014 0.000 1.165 31 H CA -0.698 55.380 56.048 0.050 0.000 1.450 31 H CB 0.224 30.039 29.762 0.089 0.000 1.488 31 H HN 0.409 nan 8.280 nan 0.000 0.478 32 L N 5.524 126.481 121.223 -0.444 0.000 2.559 32 L HA 0.012 4.351 4.340 -0.001 0.000 0.274 32 L C -0.130 176.520 176.870 -0.367 0.000 1.205 32 L CA 0.566 55.210 54.840 -0.327 0.000 0.907 32 L CB 0.224 42.127 42.059 -0.260 0.000 1.153 32 L HN 0.850 nan 8.230 nan 0.000 0.490 33 L N 3.101 124.243 121.223 -0.135 0.000 2.262 33 L HA 0.259 4.598 4.340 -0.001 0.000 0.197 33 L C 0.849 177.690 176.870 -0.048 0.000 1.073 33 L CA 0.739 55.554 54.840 -0.041 0.000 0.800 33 L CB -0.014 42.075 42.059 0.049 0.000 0.987 33 L HN 0.789 nan 8.230 nan 0.000 0.470 34 T N -1.858 112.682 114.554 -0.024 0.000 2.885 34 T HA 0.226 4.575 4.350 -0.001 0.000 0.322 34 T C -0.334 174.312 174.700 -0.091 0.000 1.387 34 T CA -0.631 61.442 62.100 -0.044 0.000 1.041 34 T CB 1.690 70.574 68.868 0.027 0.000 1.287 34 T HN -0.020 nan 8.240 nan 0.000 0.491 35 K N 1.106 121.378 120.400 -0.213 0.000 2.404 35 K HA 0.189 4.508 4.320 -0.001 0.000 0.194 35 K C 0.936 177.525 176.600 -0.018 0.000 1.023 35 K CA -0.068 55.991 56.287 -0.380 0.000 1.094 35 K CB 0.352 32.474 32.500 -0.629 0.000 0.841 35 K HN 0.515 nan 8.250 nan 0.000 0.523 36 S N 1.527 117.254 115.700 0.044 0.000 2.576 36 S HA 0.124 4.593 4.470 -0.001 0.000 0.276 36 S C -1.775 172.941 174.600 0.193 0.000 1.339 36 S CA -1.296 56.965 58.200 0.100 0.000 1.039 36 S CB 0.818 64.061 63.200 0.071 0.000 0.902 36 S HN -0.102 nan 8.310 nan 0.000 0.516 37 P HA 0.066 nan 4.420 nan 0.000 0.233 37 P C 0.213 177.698 177.300 0.310 0.000 1.167 37 P CA 0.394 63.601 63.100 0.178 0.000 0.770 37 P CB -0.073 31.687 31.700 0.100 0.000 0.837 38 S N 0.296 116.136 115.700 0.233 0.000 2.448 38 S HA 0.146 4.615 4.470 -0.001 0.000 0.279 38 S C 1.101 175.720 174.600 0.031 0.000 1.195 38 S CA -0.673 57.615 58.200 0.147 0.000 1.051 38 S CB -0.040 63.199 63.200 0.064 0.000 0.948 38 S HN -0.131 nan 8.310 nan 0.000 0.493 39 L N 6.069 127.232 121.223 -0.101 0.000 2.191 39 L HA -0.025 4.314 4.340 -0.001 0.000 0.212 39 L C 1.839 178.543 176.870 -0.276 0.000 1.103 39 L CA 1.802 56.363 54.840 -0.465 0.000 0.769 39 L CB -0.576 41.287 42.059 -0.327 0.000 0.908 39 L HN 0.669 nan 8.230 nan 0.000 0.438 40 N N -0.064 118.560 118.700 -0.126 0.000 2.250 40 N HA -0.045 4.694 4.740 -0.001 0.000 0.181 40 N C 1.835 177.303 175.510 -0.070 0.000 1.017 40 N CA 1.321 54.321 53.050 -0.083 0.000 0.866 40 N CB -0.270 38.192 38.487 -0.041 0.000 0.985 40 N HN 0.490 nan 8.380 nan 0.000 0.429 41 A N 1.115 123.906 122.820 -0.049 0.000 1.972 41 A HA 0.023 4.342 4.320 -0.001 0.000 0.219 41 A C 2.343 179.900 177.584 -0.046 0.000 1.169 41 A CA 1.735 53.756 52.037 -0.026 0.000 0.635 41 A CB -0.546 18.459 19.000 0.007 0.000 0.810 41 A HN 0.314 nan 8.150 nan 0.000 0.446 42 A N -0.061 122.692 122.820 -0.112 0.000 1.873 42 A HA -0.130 4.190 4.320 -0.001 0.000 0.215 42 A C 2.095 179.614 177.584 -0.108 0.000 1.186 42 A CA 1.721 53.671 52.037 -0.144 0.000 0.616 42 A CB -0.406 18.346 19.000 -0.413 0.000 0.823 42 A HN 0.510 nan 8.150 nan 0.000 0.442 43 K N -0.375 119.948 120.400 -0.127 0.000 2.147 43 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 43 K C 2.384 178.959 176.600 -0.042 0.000 1.049 43 K CA 1.222 57.463 56.287 -0.077 0.000 0.936 43 K CB -0.143 32.310 32.500 -0.078 0.000 0.722 43 K HN 0.449 nan 8.250 nan 0.000 0.446 44 S N 0.829 116.505 115.700 -0.039 0.000 2.357 44 S HA -0.123 4.346 4.470 -0.001 0.000 0.221 44 S C 1.797 176.392 174.600 -0.009 0.000 1.031 44 S CA 1.036 59.223 58.200 -0.021 0.000 0.982 44 S CB -0.018 63.170 63.200 -0.019 0.000 0.853 44 S HN 0.185 nan 8.310 nan 0.000 0.458 45 E N 1.007 121.203 120.200 -0.005 0.000 2.051 45 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 45 E C 2.109 178.725 176.600 0.027 0.000 0.991 45 E CA 0.927 57.335 56.400 0.014 0.000 0.799 45 E CB -0.718 28.993 29.700 0.018 0.000 0.748 45 E HN 0.455 nan 8.360 nan 0.000 0.449 46 L N 2.008 123.242 121.223 0.018 0.000 1.990 46 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 46 L C 1.611 178.486 176.870 0.009 0.000 1.072 46 L CA 2.062 56.916 54.840 0.022 0.000 0.755 46 L CB -0.573 41.493 42.059 0.011 0.000 0.889 46 L HN -0.053 nan 8.230 nan 0.000 0.432 47 D N -0.613 119.787 120.400 0.000 0.000 2.178 47 D HA -0.213 4.427 4.640 -0.001 0.000 0.201 47 D C 2.133 178.434 176.300 0.001 0.000 0.980 47 D CA 1.314 55.314 54.000 -0.001 0.000 0.842 47 D CB -0.078 40.719 40.800 -0.005 0.000 0.948 47 D HN 0.444 nan 8.370 nan 0.000 0.472 48 K N 0.791 121.193 120.400 0.004 0.000 2.026 48 K HA -0.088 4.231 4.320 -0.001 0.000 0.208 48 K C 1.990 178.595 176.600 0.008 0.000 1.048 48 K CA 1.380 57.671 56.287 0.007 0.000 0.929 48 K CB -0.056 32.450 32.500 0.010 0.000 0.713 48 K HN 0.012 nan 8.250 nan 0.000 0.439 49 A N 0.974 123.802 122.820 0.013 0.000 1.933 49 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 49 A C 1.969 179.541 177.584 -0.020 0.000 1.175 49 A CA 1.259 53.297 52.037 0.002 0.000 0.628 49 A CB -0.337 18.668 19.000 0.008 0.000 0.814 49 A HN 0.341 nan 8.150 nan 0.000 0.444 50 I N -1.587 118.974 120.570 -0.015 0.000 3.035 50 I HA 0.114 4.283 4.170 -0.001 0.000 0.271 50 I C 1.727 177.840 176.117 -0.006 0.000 1.190 50 I CA 1.318 62.610 61.300 -0.014 0.000 1.472 50 I CB -1.357 36.637 38.000 -0.010 0.000 1.116 50 I HN 0.507 nan 8.210 nan 0.000 0.443 51 G N 3.104 111.902 108.800 -0.003 0.000 2.182 51 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.248 51 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.248 51 G C 0.317 175.216 174.900 -0.001 0.000 1.042 51 G CA 0.531 45.630 45.100 -0.002 0.000 0.775 51 G HN 0.635 nan 8.290 nan 0.000 0.501 52 R N -2.123 118.376 120.500 -0.002 0.000 2.712 52 R HA 0.480 4.819 4.340 -0.001 0.000 0.272 52 R C -1.112 175.187 176.300 -0.002 0.000 1.032 52 R CA -0.904 55.195 56.100 -0.001 0.000 0.874 52 R CB 0.194 30.493 30.300 -0.000 0.000 1.256 52 R HN 0.025 nan 8.270 nan 0.000 0.468 53 N N 0.575 119.273 118.700 -0.002 0.000 2.399 53 N HA 0.065 4.804 4.740 -0.001 0.000 0.259 53 N C 0.439 175.948 175.510 -0.002 0.000 1.160 53 N CA 0.291 53.339 53.050 -0.003 0.000 0.946 53 N CB 1.269 39.754 38.487 -0.003 0.000 1.156 53 N HN 0.671 nan 8.380 nan 0.000 0.489 54 T N -0.272 114.280 114.554 -0.003 0.000 3.037 54 T HA 0.084 4.433 4.350 -0.001 0.000 0.251 54 T C 0.790 175.490 174.700 -0.001 0.000 1.079 54 T CA -0.260 61.840 62.100 -0.000 0.000 1.067 54 T CB -0.056 68.814 68.868 0.002 0.000 0.948 54 T HN 0.468 nan 8.240 nan 0.000 0.496 55 N N 1.338 120.034 118.700 -0.006 0.000 2.721 55 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 55 N C 1.029 176.534 175.510 -0.007 0.000 1.072 55 N CA 1.305 54.350 53.050 -0.008 0.000 0.710 55 N CB -1.631 36.853 38.487 -0.004 0.000 0.993 55 N HN 1.075 nan 8.380 nan 0.000 0.547 56 G N -2.925 105.869 108.800 -0.010 0.000 2.168 56 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.263 56 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.263 56 G C -0.029 174.882 174.900 0.019 0.000 0.977 56 G CA 0.558 45.655 45.100 -0.005 0.000 0.659 56 G HN 0.783 nan 8.290 nan 0.000 0.533 57 V N 1.679 121.604 119.914 0.018 0.000 2.656 57 V HA 0.775 4.895 4.120 -0.001 0.000 0.307 57 V C 0.457 176.566 176.094 0.025 0.000 1.051 57 V CA -0.392 61.925 62.300 0.028 0.000 0.893 57 V CB 1.871 33.708 31.823 0.023 0.000 0.999 57 V HN 0.692 nan 8.190 nan 0.000 0.426 58 I N 1.563 122.152 120.570 0.032 0.000 3.108 58 I HA 1.034 5.203 4.170 -0.001 0.000 0.312 58 I C 0.019 176.150 176.117 0.025 0.000 1.095 58 I CA -0.970 60.345 61.300 0.026 0.000 1.000 58 I CB 2.203 40.220 38.000 0.028 0.000 1.229 58 I HN 0.603 nan 8.210 nan 0.000 0.454 59 A N 2.255 125.087 122.820 0.020 0.000 2.264 59 A HA 0.396 4.715 4.320 -0.001 0.000 0.304 59 A C 1.045 178.642 177.584 0.022 0.000 1.100 59 A CA -0.555 51.493 52.037 0.018 0.000 0.839 59 A CB 1.023 20.031 19.000 0.013 0.000 1.121 59 A HN 0.949 nan 8.150 nan 0.000 0.496 60 K N 0.122 120.533 120.400 0.019 0.000 2.020 60 K HA -0.248 4.072 4.320 -0.001 0.000 0.212 60 K C 1.465 178.084 176.600 0.031 0.000 1.050 60 K CA 2.374 58.674 56.287 0.022 0.000 0.929 60 K CB -0.264 32.245 32.500 0.014 0.000 0.714 60 K HN 0.892 nan 8.250 nan 0.000 0.443 61 D N 0.292 120.707 120.400 0.025 0.000 2.133 61 D HA -0.236 4.403 4.640 -0.001 0.000 0.195 61 D C 1.439 177.759 176.300 0.033 0.000 0.997 61 D CA 1.550 55.565 54.000 0.026 0.000 0.840 61 D CB -0.508 40.301 40.800 0.015 0.000 0.947 61 D HN 0.466 nan 8.370 nan 0.000 0.452 62 E N 0.666 120.882 120.200 0.027 0.000 2.106 62 E HA -0.039 4.310 4.350 -0.001 0.000 0.192 62 E C 2.313 178.933 176.600 0.034 0.000 0.984 62 E CA 1.054 57.468 56.400 0.023 0.000 0.806 62 E CB -0.127 29.581 29.700 0.014 0.000 0.750 62 E HN 0.416 nan 8.360 nan 0.000 0.458 63 A N 1.326 124.174 122.820 0.047 0.000 1.898 63 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 63 A C 1.907 179.568 177.584 0.127 0.000 1.181 63 A CA 1.436 53.514 52.037 0.069 0.000 0.620 63 A CB -0.356 18.678 19.000 0.057 0.000 0.819 63 A HN 0.141 nan 8.150 nan 0.000 0.442 64 E N -0.592 119.686 120.200 0.130 0.000 2.106 64 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 64 E C 2.060 178.785 176.600 0.208 0.000 0.984 64 E CA 1.311 57.838 56.400 0.212 0.000 0.806 64 E CB -0.079 29.705 29.700 0.141 0.000 0.750 64 E HN 0.666 nan 8.360 nan 0.000 0.458 65 K N 0.975 121.446 120.400 0.118 0.000 2.026 65 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 65 K C 2.061 178.726 176.600 0.108 0.000 1.048 65 K CA 0.881 57.221 56.287 0.089 0.000 0.929 65 K CB -0.033 32.493 32.500 0.043 0.000 0.713 65 K HN 0.061 nan 8.250 nan 0.000 0.439 66 L N 0.283 121.556 121.223 0.083 0.000 2.042 66 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 66 L C 2.446 179.458 176.870 0.237 0.000 1.076 66 L CA 1.053 55.912 54.840 0.031 0.000 0.749 66 L CB -0.531 41.426 42.059 -0.170 0.000 0.893 66 L HN 0.240 nan 8.230 nan 0.000 0.432 67 F N 1.513 121.552 119.950 0.149 0.000 2.075 67 F HA -0.216 4.310 4.527 -0.001 0.000 0.297 67 F C 2.456 178.431 175.800 0.292 0.000 1.113 67 F CA 1.501 59.656 58.000 0.259 0.000 1.218 67 F CB -0.624 38.519 39.000 0.238 0.000 0.984 67 F HN 0.107 nan 8.300 nan 0.000 0.472 68 N N 0.609 119.456 118.700 0.245 0.000 2.061 68 N HA -0.222 4.518 4.740 -0.001 0.000 0.193 68 N C 1.855 177.442 175.510 0.129 0.000 1.030 68 N CA 1.794 54.945 53.050 0.170 0.000 0.856 68 N CB -0.621 37.928 38.487 0.104 0.000 1.023 68 N HN 0.523 nan 8.380 nan 0.000 0.424 69 Q N 0.253 120.130 119.800 0.128 0.000 2.084 69 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 69 Q C 1.205 177.276 176.000 0.117 0.000 0.978 69 Q CA 1.212 57.076 55.803 0.101 0.000 0.844 69 Q CB -0.049 28.739 28.738 0.083 0.000 0.898 69 Q HN 0.349 nan 8.270 nan 0.000 0.426 70 D N -0.041 120.476 120.400 0.195 0.000 2.117 70 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 70 D C 1.976 178.410 176.300 0.223 0.000 0.987 70 D CA 0.916 55.054 54.000 0.229 0.000 0.829 70 D CB -0.170 40.847 40.800 0.362 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.460 71 V N 0.915 120.900 119.914 0.118 0.000 2.307 71 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 71 V C 2.118 178.186 176.094 -0.044 0.000 1.045 71 V CA 1.854 64.100 62.300 -0.090 0.000 1.024 71 V CB -0.498 30.936 31.823 -0.649 0.000 0.651 71 V HN 0.092 nan 8.190 nan 0.000 0.449 72 D N 0.261 120.660 120.400 -0.002 0.000 2.104 72 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 72 D C 2.117 178.419 176.300 0.004 0.000 0.994 72 D CA 1.637 55.645 54.000 0.014 0.000 0.830 72 D CB -0.171 40.654 40.800 0.043 0.000 0.959 72 D HN 0.372 nan 8.370 nan 0.000 0.452 73 A N 0.372 123.205 122.820 0.021 0.000 1.902 73 A HA 0.037 4.356 4.320 -0.001 0.000 0.217 73 A C 2.352 179.930 177.584 -0.011 0.000 1.181 73 A CA 2.159 54.199 52.037 0.006 0.000 0.623 73 A CB -1.081 17.929 19.000 0.017 0.000 0.818 73 A HN 0.326 nan 8.150 nan 0.000 0.443 74 A N -0.351 122.477 122.820 0.013 0.000 1.865 74 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 74 A C 2.242 179.793 177.584 -0.056 0.000 1.191 74 A CA 2.020 54.063 52.037 0.010 0.000 0.623 74 A CB -1.190 17.874 19.000 0.106 0.000 0.826 74 A HN 0.449 nan 8.150 nan 0.000 0.444 75 V N -0.047 119.822 119.914 -0.076 0.000 2.252 75 V HA -0.330 3.789 4.120 -0.001 0.000 0.249 75 V C 2.660 178.650 176.094 -0.173 0.000 1.056 75 V CA 2.488 64.693 62.300 -0.158 0.000 1.022 75 V CB -0.886 30.873 31.823 -0.106 0.000 0.641 75 V HN 0.534 nan 8.190 nan 0.000 0.445 76 R N -0.041 120.401 120.500 -0.096 0.000 2.096 76 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 76 R C 2.457 178.707 176.300 -0.082 0.000 1.127 76 R CA 1.424 57.477 56.100 -0.078 0.000 0.968 76 R CB -0.791 29.485 30.300 -0.041 0.000 0.861 76 R HN 0.625 nan 8.270 nan 0.000 0.440 77 G N 0.858 109.612 108.800 -0.076 0.000 2.418 77 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 77 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 77 G C 1.417 176.264 174.900 -0.089 0.000 1.158 77 G CA 0.501 45.560 45.100 -0.067 0.000 0.771 77 G HN 0.169 nan 8.290 nan 0.000 0.545 78 I N 0.473 120.960 120.570 -0.138 0.000 2.163 78 I HA -0.156 4.014 4.170 -0.001 0.000 0.243 78 I C 2.592 178.603 176.117 -0.175 0.000 1.085 78 I CA 0.863 62.055 61.300 -0.180 0.000 1.347 78 I CB -0.129 37.660 38.000 -0.352 0.000 1.044 78 I HN 0.126 nan 8.210 nan 0.000 0.408 79 L N -0.248 120.855 121.223 -0.200 0.000 2.275 79 L HA -0.114 4.225 4.340 -0.001 0.000 0.215 79 L C 2.347 179.178 176.870 -0.065 0.000 1.119 79 L CA 0.991 55.752 54.840 -0.131 0.000 0.790 79 L CB -0.479 41.508 42.059 -0.121 0.000 0.919 79 L HN 0.149 nan 8.230 nan 0.000 0.443 80 R N -0.452 120.011 120.500 -0.061 0.000 2.300 80 R HA 0.072 4.412 4.340 -0.001 0.000 0.199 80 R C 0.583 176.866 176.300 -0.028 0.000 0.920 80 R CA -0.135 55.943 56.100 -0.036 0.000 1.046 80 R CB 0.078 30.358 30.300 -0.034 0.000 0.984 80 R HN 0.235 nan 8.270 nan 0.000 0.493 81 N N 0.571 119.251 118.700 -0.033 0.000 2.419 81 N HA 0.085 4.824 4.740 -0.001 0.000 0.264 81 N C 0.439 175.944 175.510 -0.008 0.000 1.031 81 N CA 0.080 53.118 53.050 -0.020 0.000 0.951 81 N CB 1.756 40.229 38.487 -0.024 0.000 1.101 81 N HN 0.012 nan 8.380 nan 0.000 0.488 82 A N 4.266 127.085 122.820 -0.002 0.000 2.019 82 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 82 A C 1.830 179.420 177.584 0.011 0.000 1.164 82 A CA 1.461 53.501 52.037 0.005 0.000 0.644 82 A CB 0.011 19.013 19.000 0.004 0.000 0.805 82 A HN 0.708 nan 8.150 nan 0.000 0.449 83 K N -0.772 119.635 120.400 0.011 0.000 2.284 83 K HA 0.303 4.622 4.320 -0.001 0.000 0.198 83 K C 1.598 178.213 176.600 0.026 0.000 1.048 83 K CA 0.423 56.720 56.287 0.018 0.000 0.987 83 K CB -0.064 32.446 32.500 0.017 0.000 0.800 83 K HN 0.459 nan 8.250 nan 0.000 0.486 84 L N 0.292 121.528 121.223 0.022 0.000 2.168 84 L HA 0.036 4.375 4.340 -0.001 0.000 0.203 84 L C 2.312 179.225 176.870 0.072 0.000 1.078 84 L CA 0.740 55.603 54.840 0.038 0.000 0.780 84 L CB -0.290 41.775 42.059 0.010 0.000 0.939 84 L HN 0.072 nan 8.230 nan 0.000 0.451 85 K N 0.684 121.112 120.400 0.045 0.000 2.059 85 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 85 K C -0.594 176.080 176.600 0.124 0.000 1.050 85 K CA 2.016 58.347 56.287 0.073 0.000 0.927 85 K CB -0.818 31.701 32.500 0.031 0.000 0.714 85 K HN 0.173 nan 8.250 nan 0.000 0.447 86 P HA -0.113 nan 4.420 nan 0.000 0.217 86 P C 1.454 178.807 177.300 0.090 0.000 1.150 86 P CA 0.983 64.128 63.100 0.075 0.000 0.832 86 P CB -0.004 31.723 31.700 0.045 0.000 0.787 87 V N -0.952 119.023 119.914 0.101 0.000 2.261 87 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 87 V C 2.472 178.658 176.094 0.153 0.000 1.047 87 V CA 1.764 64.129 62.300 0.109 0.000 1.015 87 V CB -1.604 30.277 31.823 0.097 0.000 0.642 87 V HN -0.020 nan 8.190 nan 0.000 0.446 88 Y N 1.531 121.864 120.300 0.056 0.000 2.114 88 Y HA -0.302 4.247 4.550 -0.003 0.000 0.282 88 Y C 2.410 178.342 175.900 0.054 0.000 1.165 88 Y CA 2.222 60.358 58.100 0.059 0.000 1.148 88 Y CB -0.380 38.105 38.460 0.041 0.000 0.972 88 Y HN 0.308 nan 8.280 nan 0.000 0.504 89 D N -0.882 119.624 120.400 0.177 0.000 2.182 89 D HA -0.170 4.469 4.640 -0.001 0.000 0.201 89 D C 2.389 178.701 176.300 0.020 0.000 0.986 89 D CA 1.609 55.658 54.000 0.082 0.000 0.847 89 D CB -0.454 40.407 40.800 0.101 0.000 0.942 89 D HN 0.489 nan 8.370 nan 0.000 0.467 90 S N -0.665 115.059 115.700 0.039 0.000 2.489 90 S HA 0.010 4.479 4.470 -0.001 0.000 0.228 90 S C 1.006 175.637 174.600 0.052 0.000 0.995 90 S CA -0.104 58.122 58.200 0.043 0.000 0.934 90 S CB -0.134 63.098 63.200 0.054 0.000 0.771 90 S HN 0.094 nan 8.310 nan 0.000 0.522 91 L N 3.040 124.269 121.223 0.009 0.000 2.399 91 L HA 0.353 4.692 4.340 -0.001 0.000 0.266 91 L C 0.634 177.462 176.870 -0.069 0.000 1.114 91 L CA -0.879 53.968 54.840 0.013 0.000 0.804 91 L CB 0.533 42.578 42.059 -0.023 0.000 1.146 91 L HN 0.410 nan 8.230 nan 0.000 0.451 92 D N 1.274 121.637 120.400 -0.062 0.000 2.384 92 D HA 0.063 4.702 4.640 -0.001 0.000 0.244 92 D C 0.788 176.991 176.300 -0.161 0.000 1.251 92 D CA -0.101 53.838 54.000 -0.102 0.000 0.961 92 D CB 1.346 42.081 40.800 -0.109 0.000 1.116 92 D HN 0.574 nan 8.370 nan 0.000 0.484 93 A N 0.708 123.447 122.820 -0.134 0.000 1.908 93 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 93 A C 2.387 179.868 177.584 -0.172 0.000 1.181 93 A CA 1.591 53.557 52.037 -0.119 0.000 0.627 93 A CB -0.889 18.090 19.000 -0.035 0.000 0.818 93 A HN 0.448 nan 8.150 nan 0.000 0.445 94 V N -0.058 119.685 119.914 -0.285 0.000 2.270 94 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 94 V C 2.607 178.372 176.094 -0.550 0.000 1.043 94 V CA 2.217 64.172 62.300 -0.574 0.000 1.014 94 V CB -0.839 30.515 31.823 -0.781 0.000 0.645 94 V HN 0.532 nan 8.190 nan 0.000 0.447 95 R N -0.241 120.005 120.500 -0.423 0.000 2.105 95 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 95 R C 2.520 178.680 176.300 -0.232 0.000 1.135 95 R CA 1.398 57.293 56.100 -0.342 0.000 0.967 95 R CB -0.383 29.810 30.300 -0.179 0.000 0.861 95 R HN 0.484 nan 8.270 nan 0.000 0.442 96 R N 0.369 120.742 120.500 -0.212 0.000 2.091 96 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 96 R C 2.361 178.631 176.300 -0.051 0.000 1.136 96 R CA 1.511 57.498 56.100 -0.189 0.000 0.959 96 R CB -0.420 29.635 30.300 -0.408 0.000 0.856 96 R HN 0.224 nan 8.270 nan 0.000 0.437 97 A N 1.155 123.905 122.820 -0.116 0.000 1.933 97 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 97 A C 2.363 179.861 177.584 -0.143 0.000 1.175 97 A CA 1.696 53.698 52.037 -0.058 0.000 0.628 97 A CB -0.606 18.442 19.000 0.080 0.000 0.814 97 A HN 0.418 nan 8.150 nan 0.000 0.444 98 A N -0.676 121.925 122.820 -0.366 0.000 1.933 98 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 98 A C 2.127 179.526 177.584 -0.309 0.000 1.175 98 A CA 1.710 53.402 52.037 -0.576 0.000 0.628 98 A CB -0.527 17.606 19.000 -1.446 0.000 0.814 98 A HN 0.631 nan 8.150 nan 0.000 0.444 99 L N -0.229 120.963 121.223 -0.051 0.000 2.109 99 L HA -0.008 4.331 4.340 -0.001 0.000 0.207 99 L C 2.187 179.129 176.870 0.120 0.000 1.086 99 L CA 1.428 56.412 54.840 0.241 0.000 0.760 99 L CB -0.293 41.984 42.059 0.365 0.000 0.910 99 L HN 0.426 nan 8.230 nan 0.000 0.437 100 I N -0.342 120.287 120.570 0.099 0.000 2.226 100 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 100 I C 2.339 178.491 176.117 0.058 0.000 1.100 100 I CA 1.271 62.612 61.300 0.068 0.000 1.374 100 I CB -0.595 37.430 38.000 0.041 0.000 1.057 100 I HN 0.441 nan 8.210 nan 0.000 0.413 101 N N 1.539 120.253 118.700 0.023 0.000 2.058 101 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 101 N C 1.989 177.570 175.510 0.118 0.000 1.037 101 N CA 1.762 54.844 53.050 0.053 0.000 0.848 101 N CB -0.126 38.386 38.487 0.042 0.000 1.021 101 N HN 0.255 nan 8.380 nan 0.000 0.422 102 M N 0.159 119.787 119.600 0.046 0.000 2.082 102 M HA -0.167 4.313 4.480 -0.001 0.000 0.258 102 M C 2.234 178.493 176.300 -0.068 0.000 1.069 102 M CA 1.292 56.532 55.300 -0.100 0.000 1.102 102 M CB -0.265 32.159 32.600 -0.294 0.000 1.336 102 M HN -0.031 nan 8.290 nan 0.000 0.404 103 V N -0.272 119.639 119.914 -0.006 0.000 2.407 103 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 103 V C 2.085 178.226 176.094 0.079 0.000 1.055 103 V CA 1.893 64.197 62.300 0.007 0.000 1.049 103 V CB -0.801 31.024 31.823 0.003 0.000 0.662 103 V HN 0.399 nan 8.190 nan 0.000 0.455 104 F N 0.466 120.406 119.950 -0.016 0.000 2.234 104 F HA -0.169 4.357 4.527 -0.002 0.000 0.299 104 F C 2.483 178.307 175.800 0.039 0.000 1.087 104 F CA 2.142 60.154 58.000 0.019 0.000 1.340 104 F CB -0.081 38.947 39.000 0.047 0.000 1.031 104 F HN 0.136 nan 8.300 nan 0.000 0.500 105 Q N 0.140 120.118 119.800 0.297 0.000 2.123 105 Q HA -0.113 4.226 4.340 -0.001 0.000 0.196 105 Q C 1.876 177.928 176.000 0.088 0.000 0.958 105 Q CA 1.679 57.620 55.803 0.229 0.000 0.841 105 Q CB -0.008 28.898 28.738 0.280 0.000 0.915 105 Q HN 0.613 nan 8.270 nan 0.000 0.455 106 M N -2.410 117.200 119.600 0.017 0.000 2.306 106 M HA 0.416 4.895 4.480 -0.001 0.000 0.292 106 M C 0.368 176.649 176.300 -0.032 0.000 1.018 106 M CA 0.396 55.689 55.300 -0.011 0.000 1.007 106 M CB 1.398 33.971 32.600 -0.045 0.000 1.510 106 M HN 0.089 nan 8.290 nan 0.000 0.537 107 G N 2.125 110.896 108.800 -0.048 0.000 2.755 107 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.686 107 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.686 107 G C -0.014 174.860 174.900 -0.044 0.000 1.427 107 G CA 0.152 45.220 45.100 -0.053 0.000 0.873 107 G HN 0.625 nan 8.290 nan 0.000 0.580 108 E N -0.313 119.863 120.200 -0.040 0.000 2.085 108 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 108 E C 2.535 179.125 176.600 -0.017 0.000 0.994 108 E CA 2.176 58.556 56.400 -0.033 0.000 0.801 108 E CB -0.222 29.457 29.700 -0.034 0.000 0.743 108 E HN 0.656 nan 8.360 nan 0.000 0.453 109 T N -0.156 114.391 114.554 -0.011 0.000 2.684 109 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 109 T C 1.733 176.452 174.700 0.032 0.000 1.036 109 T CA 1.295 63.399 62.100 0.006 0.000 1.148 109 T CB -0.722 68.146 68.868 0.000 0.000 0.863 109 T HN 0.417 nan 8.240 nan 0.000 0.436 110 G N 1.134 109.955 108.800 0.034 0.000 2.459 110 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 110 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 110 G C 1.729 176.716 174.900 0.146 0.000 1.183 110 G CA 0.976 46.131 45.100 0.092 0.000 0.776 110 G HN 0.431 nan 8.290 nan 0.000 0.552 111 V N 1.762 121.670 119.914 -0.011 0.000 2.287 111 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 111 V C 3.356 179.482 176.094 0.054 0.000 1.053 111 V CA 2.021 64.249 62.300 -0.120 0.000 1.027 111 V CB -1.009 30.693 31.823 -0.201 0.000 0.646 111 V HN 0.480 nan 8.190 nan 0.000 0.447 112 A N 0.497 123.345 122.820 0.046 0.000 2.084 112 A HA -0.134 4.185 4.320 -0.001 0.000 0.221 112 A C 2.230 179.870 177.584 0.094 0.000 1.161 112 A CA 1.826 53.896 52.037 0.055 0.000 0.653 112 A CB -0.950 18.066 19.000 0.026 0.000 0.802 112 A HN 0.594 nan 8.150 nan 0.000 0.457 113 G N -2.298 106.590 108.800 0.147 0.000 2.920 113 G HA2 0.175 4.135 3.960 -0.001 0.000 0.208 113 G HA3 0.175 4.135 3.960 -0.001 0.000 0.208 113 G C 0.293 175.266 174.900 0.121 0.000 1.159 113 G CA -0.112 45.056 45.100 0.114 0.000 0.784 113 G HN 0.354 nan 8.290 nan 0.000 0.535 114 F N 2.218 122.145 119.950 -0.038 0.000 2.833 114 F HA 0.232 4.758 4.527 -0.002 0.000 0.327 114 F C 2.003 177.779 175.800 -0.039 0.000 1.184 114 F CA -0.531 57.445 58.000 -0.039 0.000 1.328 114 F CB -0.545 38.415 39.000 -0.067 0.000 1.440 114 F HN -0.071 nan 8.300 nan 0.000 0.569 115 T N -0.200 114.396 114.554 0.071 0.000 2.592 115 T HA -0.299 4.050 4.350 -0.001 0.000 0.267 115 T C 2.027 176.739 174.700 0.020 0.000 1.060 115 T CA 2.083 64.203 62.100 0.033 0.000 1.167 115 T CB -0.108 68.763 68.868 0.005 0.000 0.863 115 T HN 0.370 nan 8.240 nan 0.000 0.431 116 N N 0.934 119.638 118.700 0.006 0.000 2.120 116 N HA -0.032 4.707 4.740 -0.001 0.000 0.188 116 N C 2.190 177.701 175.510 0.002 0.000 1.024 116 N CA 1.136 54.184 53.050 -0.005 0.000 0.852 116 N CB -0.548 37.929 38.487 -0.018 0.000 1.003 116 N HN 0.316 nan 8.380 nan 0.000 0.424 117 S N 1.374 117.096 115.700 0.037 0.000 2.368 117 S HA 0.069 4.539 4.470 -0.001 0.000 0.224 117 S C 2.180 176.762 174.600 -0.029 0.000 1.029 117 S CA 0.443 58.658 58.200 0.026 0.000 0.988 117 S CB -0.223 63.042 63.200 0.108 0.000 0.838 117 S HN 0.224 nan 8.310 nan 0.000 0.462 118 L N 1.161 122.383 121.223 -0.002 0.000 2.042 118 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 118 L C 2.787 179.638 176.870 -0.031 0.000 1.076 118 L CA 1.431 56.257 54.840 -0.023 0.000 0.749 118 L CB -0.440 41.626 42.059 0.012 0.000 0.893 118 L HN 0.278 nan 8.230 nan 0.000 0.432 119 R N 0.192 120.676 120.500 -0.026 0.000 2.092 119 R HA -0.149 4.191 4.340 -0.001 0.000 0.231 119 R C 2.281 178.540 176.300 -0.069 0.000 1.119 119 R CA 1.349 57.426 56.100 -0.039 0.000 0.970 119 R CB -0.109 30.172 30.300 -0.031 0.000 0.864 119 R HN 0.284 nan 8.270 nan 0.000 0.440 120 M N 0.383 119.939 119.600 -0.074 0.000 2.175 120 M HA -0.120 4.360 4.480 -0.001 0.000 0.264 120 M C 2.150 178.352 176.300 -0.165 0.000 1.063 120 M CA 1.396 56.630 55.300 -0.111 0.000 1.119 120 M CB -0.084 32.466 32.600 -0.083 0.000 1.377 120 M HN 0.163 nan 8.290 nan 0.000 0.415 121 L N -0.351 120.804 121.223 -0.113 0.000 2.017 121 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 121 L C 2.656 179.465 176.870 -0.101 0.000 1.073 121 L CA 1.473 56.276 54.840 -0.063 0.000 0.745 121 L CB -0.696 41.334 42.059 -0.048 0.000 0.894 121 L HN 0.387 nan 8.230 nan 0.000 0.432 122 Q N 0.061 119.819 119.800 -0.069 0.000 2.135 122 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 122 Q C 2.015 177.943 176.000 -0.121 0.000 0.981 122 Q CA 1.594 57.366 55.803 -0.052 0.000 0.856 122 Q CB 0.064 28.787 28.738 -0.025 0.000 0.902 122 Q HN 0.550 nan 8.270 nan 0.000 0.425 123 Q N -0.111 119.581 119.800 -0.180 0.000 2.444 123 Q HA -0.006 4.334 4.340 -0.001 0.000 0.206 123 Q C -0.374 175.391 176.000 -0.392 0.000 0.948 123 Q CA 0.386 56.057 55.803 -0.220 0.000 0.946 123 Q CB 0.366 28.997 28.738 -0.178 0.000 1.027 123 Q HN 0.222 nan 8.270 nan 0.000 0.513 124 K N 0.236 120.224 120.400 -0.687 0.000 3.129 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.273 124 K C -0.662 175.129 176.600 -1.348 0.000 1.123 124 K CA 0.554 55.974 56.287 -1.445 0.000 0.800 124 K CB -1.482 30.512 32.500 -0.844 0.000 1.238 124 K HN 0.258 nan 8.250 nan 0.000 0.492 125 R N 0.393 120.401 120.500 -0.819 0.000 3.070 125 R HA 0.125 4.464 4.340 -0.001 0.000 0.252 125 R C 0.748 176.887 176.300 -0.267 0.000 1.370 125 R CA -0.359 55.469 56.100 -0.453 0.000 1.482 125 R CB -0.144 30.008 30.300 -0.247 0.000 1.220 125 R HN 0.274 nan 8.270 nan 0.000 0.622 126 W N 0.792 122.093 121.300 0.001 0.000 2.335 126 W HA -0.178 4.482 4.660 0.000 0.000 0.311 126 W C 1.226 177.757 176.519 0.021 0.000 1.213 126 W CA 0.387 57.742 57.345 0.017 0.000 1.274 126 W CB -0.050 29.430 29.460 0.033 0.000 1.148 126 W HN 0.383 nan 8.180 nan 0.000 0.498 127 D N 0.378 120.911 120.400 0.221 0.000 2.117 127 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 127 D C 1.828 178.176 176.300 0.080 0.000 0.987 127 D CA 1.684 55.763 54.000 0.131 0.000 0.829 127 D CB -0.531 40.322 40.800 0.089 0.000 0.961 127 D HN 0.321 nan 8.370 nan 0.000 0.460 128 E N 0.572 120.795 120.200 0.039 0.000 2.106 128 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 128 E C 2.088 178.701 176.600 0.021 0.000 0.984 128 E CA 0.913 57.320 56.400 0.012 0.000 0.806 128 E CB -0.089 29.598 29.700 -0.022 0.000 0.750 128 E HN 0.204 nan 8.360 nan 0.000 0.458 129 A N 1.783 124.623 122.820 0.033 0.000 1.933 129 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 129 A C 2.439 180.066 177.584 0.072 0.000 1.175 129 A CA 1.607 53.664 52.037 0.033 0.000 0.628 129 A CB -0.659 18.360 19.000 0.033 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.617 122.271 122.820 0.113 0.000 1.902 130 A HA -0.014 4.305 4.320 -0.001 0.000 0.217 130 A C 2.249 179.872 177.584 0.065 0.000 1.181 130 A CA 1.801 53.915 52.037 0.129 0.000 0.623 130 A CB -0.940 18.148 19.000 0.148 0.000 0.818 130 A HN 0.370 nan 8.150 nan 0.000 0.443 131 V N 1.151 121.086 119.914 0.036 0.000 2.295 131 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 131 V C 2.537 178.622 176.094 -0.014 0.000 1.049 131 V CA 2.189 64.484 62.300 -0.008 0.000 1.024 131 V CB -0.861 30.958 31.823 -0.006 0.000 0.648 131 V HN 0.766 nan 8.190 nan 0.000 0.447 132 N N 0.086 118.795 118.700 0.016 0.000 2.188 132 N HA -0.126 4.613 4.740 -0.001 0.000 0.184 132 N C 1.866 177.426 175.510 0.083 0.000 1.018 132 N CA 1.324 54.389 53.050 0.025 0.000 0.858 132 N CB -0.068 38.433 38.487 0.023 0.000 0.989 132 N HN 0.439 nan 8.380 nan 0.000 0.426 133 L N 0.795 122.107 121.223 0.148 0.000 2.131 133 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 133 L C 2.537 179.595 176.870 0.314 0.000 1.092 133 L CA 1.044 56.090 54.840 0.342 0.000 0.759 133 L CB -0.352 41.953 42.059 0.411 0.000 0.903 133 L HN 0.161 nan 8.230 nan 0.000 0.435 134 A N -0.355 122.460 122.820 -0.009 0.000 2.067 134 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 134 A C 1.342 178.755 177.584 -0.285 0.000 1.158 134 A CA 0.908 52.654 52.037 -0.485 0.000 0.661 134 A CB -0.271 18.226 19.000 -0.840 0.000 0.801 134 A HN 0.276 nan 8.150 nan 0.000 0.452 135 K N 1.757 122.117 120.400 -0.066 0.000 2.307 135 K HA 0.250 4.570 4.320 -0.001 0.000 0.240 135 K C -0.669 175.962 176.600 0.051 0.000 1.214 135 K CA 0.223 56.503 56.287 -0.011 0.000 1.149 135 K CB -0.120 32.365 32.500 -0.025 0.000 1.668 135 K HN 0.502 nan 8.250 nan 0.000 0.314 136 S N -0.964 114.827 115.700 0.152 0.000 2.550 136 S HA 0.286 4.756 4.470 -0.001 0.000 0.270 136 S C 0.543 175.304 174.600 0.268 0.000 1.145 136 S CA -1.174 57.145 58.200 0.197 0.000 0.852 136 S CB 2.074 65.522 63.200 0.414 0.000 1.119 136 S HN 0.493 nan 8.310 nan 0.000 0.465 137 R N -0.047 120.585 120.500 0.220 0.000 2.091 137 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 137 R C 1.881 178.370 176.300 0.315 0.000 1.136 137 R CA 2.144 58.373 56.100 0.216 0.000 0.959 137 R CB -0.516 29.887 30.300 0.172 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.437 138 W N 0.747 122.184 121.300 0.228 0.000 2.290 138 W HA -0.347 4.314 4.660 0.000 0.000 0.323 138 W C 1.931 178.579 176.519 0.215 0.000 1.260 138 W CA 2.201 59.694 57.345 0.247 0.000 1.266 138 W CB -1.087 28.592 29.460 0.366 0.000 1.149 138 W HN 0.243 nan 8.180 nan 0.000 0.482 139 Y N 1.427 121.758 120.300 0.051 0.000 2.200 139 Y HA -0.223 4.326 4.550 -0.001 0.000 0.290 139 Y C 2.239 178.065 175.900 -0.124 0.000 1.137 139 Y CA 2.727 60.683 58.100 -0.241 0.000 1.163 139 Y CB -1.001 37.423 38.460 -0.060 0.000 0.988 139 Y HN 0.030 nan 8.280 nan 0.000 0.518 140 N N -0.533 118.240 118.700 0.123 0.000 2.223 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.185 140 N C 1.654 177.128 175.510 -0.060 0.000 1.016 140 N CA 1.447 54.515 53.050 0.030 0.000 0.863 140 N CB -0.070 38.485 38.487 0.114 0.000 0.983 140 N HN 0.376 nan 8.380 nan 0.000 0.429 141 Q N -0.557 119.227 119.800 -0.025 0.000 2.123 141 Q HA 0.059 4.398 4.340 -0.001 0.000 0.196 141 Q C 0.481 176.430 176.000 -0.085 0.000 0.958 141 Q CA 1.102 56.891 55.803 -0.024 0.000 0.841 141 Q CB -0.081 28.687 28.738 0.050 0.000 0.915 141 Q HN 0.430 nan 8.270 nan 0.000 0.455 142 T N -1.512 112.943 114.554 -0.165 0.000 3.466 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.297 142 T C -2.316 172.150 174.700 -0.390 0.000 1.640 142 T CA -1.579 60.400 62.100 -0.202 0.000 1.631 142 T CB 1.278 70.084 68.868 -0.104 0.000 0.928 142 T HN -0.102 nan 8.240 nan 0.000 0.688 143 P HA -0.115 nan 4.420 nan 0.000 0.216 143 P C 1.251 178.268 177.300 -0.472 0.000 1.150 143 P CA 1.154 63.852 63.100 -0.669 0.000 0.837 143 P CB 0.207 31.566 31.700 -0.568 0.000 0.786 144 N N -0.173 118.356 118.700 -0.284 0.000 2.106 144 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 144 N C 2.009 177.410 175.510 -0.182 0.000 1.029 144 N CA 1.032 53.963 53.050 -0.198 0.000 0.848 144 N CB -0.767 37.637 38.487 -0.138 0.000 1.007 144 N HN 0.206 nan 8.380 nan 0.000 0.423 145 R N 1.014 121.417 120.500 -0.161 0.000 2.066 145 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 145 R C 2.083 178.301 176.300 -0.137 0.000 1.131 145 R CA 1.395 57.444 56.100 -0.084 0.000 0.955 145 R CB -0.283 30.026 30.300 0.015 0.000 0.851 145 R HN 0.138 nan 8.270 nan 0.000 0.432 146 A N 1.477 124.040 122.820 -0.428 0.000 1.892 146 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 146 A C 2.052 179.492 177.584 -0.240 0.000 1.188 146 A CA 1.937 53.517 52.037 -0.762 0.000 0.631 146 A CB -0.495 17.670 19.000 -1.391 0.000 0.822 146 A HN 0.418 nan 8.150 nan 0.000 0.447 147 K N -0.770 119.540 120.400 -0.150 0.000 2.103 147 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 147 K C 2.330 178.931 176.600 0.003 0.000 1.048 147 K CA 1.550 57.842 56.287 0.008 0.000 0.930 147 K CB -0.200 32.288 32.500 -0.020 0.000 0.716 147 K HN 0.426 nan 8.250 nan 0.000 0.444 148 R N 0.351 120.811 120.500 -0.067 0.000 2.081 148 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 148 R C 2.326 178.674 176.300 0.081 0.000 1.131 148 R CA 1.237 57.268 56.100 -0.114 0.000 0.960 148 R CB -0.445 29.619 30.300 -0.392 0.000 0.856 148 R HN 0.015 nan 8.270 nan 0.000 0.436 149 V N 1.438 121.464 119.914 0.186 0.000 2.343 149 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 149 V C 2.250 178.493 176.094 0.248 0.000 1.051 149 V CA 1.683 64.139 62.300 0.260 0.000 1.036 149 V CB -0.352 31.747 31.823 0.460 0.000 0.654 149 V HN 0.267 nan 8.190 nan 0.000 0.451 150 I N -0.218 120.552 120.570 0.333 0.000 2.315 150 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 150 I C 2.502 178.762 176.117 0.238 0.000 1.117 150 I CA 1.687 63.214 61.300 0.378 0.000 1.404 150 I CB -0.544 37.645 38.000 0.315 0.000 1.071 150 I HN 0.291 nan 8.210 nan 0.000 0.419 151 T N -0.075 114.561 114.554 0.136 0.000 2.821 151 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 151 T C 1.902 176.617 174.700 0.025 0.000 1.046 151 T CA 1.883 64.027 62.100 0.073 0.000 1.139 151 T CB -0.265 68.625 68.868 0.036 0.000 0.871 151 T HN 0.365 nan 8.240 nan 0.000 0.454 152 T N 1.623 116.176 114.554 -0.001 0.000 2.720 152 T HA -0.058 4.291 4.350 -0.001 0.000 0.268 152 T C 1.506 176.064 174.700 -0.236 0.000 1.037 152 T CA 1.055 63.059 62.100 -0.160 0.000 1.144 152 T CB -0.416 68.337 68.868 -0.193 0.000 0.864 152 T HN 0.268 nan 8.240 nan 0.000 0.444 153 F N 1.039 120.935 119.950 -0.090 0.000 2.206 153 F HA 0.169 4.696 4.527 -0.000 0.000 0.298 153 F C 2.564 178.246 175.800 -0.197 0.000 1.090 153 F CA 0.472 58.394 58.000 -0.130 0.000 1.323 153 F CB -0.369 38.662 39.000 0.052 0.000 1.028 153 F HN -0.039 nan 8.300 nan 0.000 0.492 154 R N -0.170 120.404 120.500 0.123 0.000 2.075 154 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 154 R C 2.247 178.488 176.300 -0.098 0.000 1.126 154 R CA 2.004 58.159 56.100 0.091 0.000 0.963 154 R CB -0.356 30.017 30.300 0.121 0.000 0.858 154 R HN 0.419 nan 8.270 nan 0.000 0.435 155 T N -4.337 110.132 114.554 -0.141 0.000 3.010 155 T HA 0.144 4.493 4.350 -0.001 0.000 0.252 155 T C 1.358 175.883 174.700 -0.293 0.000 1.047 155 T CA 0.784 62.780 62.100 -0.174 0.000 1.140 155 T CB 0.370 69.181 68.868 -0.095 0.000 0.885 155 T HN 0.373 nan 8.240 nan 0.000 0.464 156 G N 1.631 110.203 108.800 -0.380 0.000 2.143 156 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.248 156 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.248 156 G C 0.247 174.914 174.900 -0.388 0.000 0.991 156 G CA 0.810 45.646 45.100 -0.439 0.000 0.689 156 G HN 1.277 nan 8.290 nan 0.000 0.522 157 T N -4.516 109.837 114.554 -0.336 0.000 2.888 157 T HA 0.592 4.942 4.350 -0.001 0.000 0.288 157 T C 0.269 174.787 174.700 -0.303 0.000 1.063 157 T CA -0.521 61.410 62.100 -0.282 0.000 1.010 157 T CB 1.336 70.146 68.868 -0.097 0.000 1.214 157 T HN 0.328 nan 8.240 nan 0.000 0.533 158 W N 0.467 121.767 121.300 0.000 0.000 3.305 158 W HA 0.268 4.928 4.660 -0.001 0.000 0.392 158 W C 0.817 177.396 176.519 0.099 0.000 1.121 158 W CA -0.581 56.799 57.345 0.058 0.000 1.909 158 W CB -0.010 29.465 29.460 0.026 0.000 1.065 158 W HN 0.727 nan 8.180 nan 0.000 0.714 159 D N 0.939 121.464 120.400 0.208 0.000 2.133 159 D HA -0.233 4.406 4.640 -0.001 0.000 0.195 159 D C 2.219 178.588 176.300 0.115 0.000 0.997 159 D CA 1.835 55.919 54.000 0.139 0.000 0.840 159 D CB -0.561 40.278 40.800 0.066 0.000 0.947 159 D HN 0.213 nan 8.370 nan 0.000 0.452 160 A N -0.548 122.330 122.820 0.098 0.000 2.121 160 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 160 A C 1.214 178.682 177.584 -0.193 0.000 1.154 160 A CA 0.775 52.772 52.037 -0.068 0.000 0.679 160 A CB -0.538 18.377 19.000 -0.142 0.000 0.795 160 A HN 0.277 nan 8.150 nan 0.000 0.458 161 Y N -0.230 120.138 120.300 0.112 0.000 2.507 161 Y HA 0.266 4.815 4.550 -0.001 0.000 0.254 161 Y C 0.754 176.686 175.900 0.053 0.000 1.171 161 Y CA -0.070 58.085 58.100 0.091 0.000 1.238 161 Y CB 0.270 38.808 38.460 0.130 0.000 1.148 161 Y HN 0.164 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.492 120.400 0.153 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.556 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543