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 223l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNGAKSRWYN 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 0.000 175.803 176.300 -0.828 0.000 1.140 1 M CA 0.000 54.798 55.300 -0.836 0.000 0.988 1 M CB 0.000 31.714 32.600 -1.477 0.000 1.302 2 N N 2.818 121.134 118.700 -0.641 0.000 2.853 2 N HA 0.518 5.257 4.740 -0.001 0.000 0.258 2 N C -0.026 175.325 175.510 -0.264 0.000 1.444 2 N CA -0.851 52.009 53.050 -0.316 0.000 0.837 2 N CB 0.409 38.848 38.487 -0.081 0.000 1.489 2 N HN 0.569 nan 8.380 nan 0.000 0.529 3 I N -0.310 120.189 120.570 -0.118 0.000 2.194 3 I HA -0.079 4.090 4.170 -0.001 0.000 0.246 3 I C 1.143 177.073 176.117 -0.311 0.000 1.093 3 I CA 1.496 62.661 61.300 -0.225 0.000 1.355 3 I CB -0.551 37.267 38.000 -0.304 0.000 1.046 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 0.782 120.639 119.950 -0.155 0.000 2.146 4 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 4 F C 2.500 178.335 175.800 0.057 0.000 1.096 4 F CA 1.677 59.621 58.000 -0.092 0.000 1.275 4 F CB -0.750 38.143 39.000 -0.179 0.000 1.008 4 F HN 0.103 nan 8.300 nan 0.000 0.480 5 E N -0.139 120.122 120.200 0.102 0.000 2.106 5 E HA -0.241 4.109 4.350 -0.001 0.000 0.192 5 E C 2.197 178.751 176.600 -0.076 0.000 0.984 5 E CA 1.183 57.581 56.400 -0.003 0.000 0.806 5 E CB -0.249 29.376 29.700 -0.124 0.000 0.750 5 E HN 0.412 nan 8.360 nan 0.000 0.458 6 M N 0.621 120.095 119.600 -0.210 0.000 2.067 6 M HA -0.188 4.291 4.480 -0.001 0.000 0.260 6 M C 2.075 178.306 176.300 -0.116 0.000 1.069 6 M CA 1.573 56.681 55.300 -0.320 0.000 1.117 6 M CB 0.003 32.364 32.600 -0.399 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.287 120.892 121.223 -0.073 0.000 2.141 7 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 7 L C 2.606 179.449 176.870 -0.046 0.000 1.094 7 L CA 0.996 55.794 54.840 -0.070 0.000 0.763 7 L CB -0.597 41.346 42.059 -0.192 0.000 0.908 7 L HN 0.338 nan 8.230 nan 0.000 0.437 8 R N 0.852 121.371 120.500 0.032 0.000 2.120 8 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 8 R C 1.985 178.278 176.300 -0.011 0.000 1.123 8 R CA 1.581 57.653 56.100 -0.047 0.000 0.975 8 R CB -0.451 29.880 30.300 0.051 0.000 0.866 8 R HN 0.296 nan 8.270 nan 0.000 0.446 9 I N 0.206 120.803 120.570 0.045 0.000 2.286 9 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 9 I C 1.314 177.491 176.117 0.099 0.000 1.104 9 I CA 1.336 62.690 61.300 0.090 0.000 1.397 9 I CB -0.237 37.874 38.000 0.186 0.000 1.072 9 I HN 0.168 nan 8.210 nan 0.000 0.417 10 D N 0.379 120.859 120.400 0.134 0.000 2.224 10 D HA -0.111 4.529 4.640 -0.001 0.000 0.205 10 D C 2.009 178.364 176.300 0.091 0.000 0.965 10 D CA 1.011 55.092 54.000 0.136 0.000 0.852 10 D CB 0.058 40.972 40.800 0.190 0.000 0.947 10 D HN 0.354 nan 8.370 nan 0.000 0.494 11 E N -0.225 120.006 120.200 0.052 0.000 2.372 11 E HA 0.247 4.597 4.350 -0.001 0.000 0.201 11 E C 1.370 177.983 176.600 0.021 0.000 0.938 11 E CA 0.497 56.940 56.400 0.071 0.000 0.944 11 E CB 1.002 30.750 29.700 0.081 0.000 0.937 11 E HN 0.163 nan 8.360 nan 0.000 0.495 12 G N 1.734 110.516 108.800 -0.030 0.000 2.693 12 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.226 12 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.226 12 G C -1.010 173.843 174.900 -0.078 0.000 1.354 12 G CA -0.151 44.913 45.100 -0.060 0.000 0.873 12 G HN 0.175 nan 8.290 nan 0.000 0.562 13 L N -0.037 121.138 121.223 -0.080 0.000 2.476 13 L HA 0.854 5.193 4.340 -0.001 0.000 0.269 13 L C -0.202 176.634 176.870 -0.058 0.000 0.965 13 L CA -0.678 54.128 54.840 -0.056 0.000 0.845 13 L CB 1.666 43.697 42.059 -0.046 0.000 1.259 13 L HN 0.808 nan 8.230 nan 0.000 0.403 14 R N 5.647 126.140 120.500 -0.011 0.000 2.532 14 R HA 0.493 4.832 4.340 -0.001 0.000 0.297 14 R C -0.158 176.202 176.300 0.100 0.000 0.984 14 R CA -0.709 55.386 56.100 -0.008 0.000 0.884 14 R CB 1.918 32.109 30.300 -0.183 0.000 1.182 14 R HN 0.721 nan 8.270 nan 0.000 0.442 15 L N 1.314 122.578 121.223 0.068 0.000 2.592 15 L HA 0.214 4.553 4.340 -0.001 0.000 0.227 15 L C 0.323 177.248 176.870 0.092 0.000 1.127 15 L CA 0.301 55.186 54.840 0.075 0.000 0.884 15 L CB -0.112 41.972 42.059 0.043 0.000 1.065 15 L HN 0.330 nan 8.230 nan 0.000 0.457 16 K N 0.682 121.159 120.400 0.128 0.000 2.371 16 K HA 0.452 4.771 4.320 -0.001 0.000 0.251 16 K C -0.335 176.393 176.600 0.214 0.000 0.934 16 K CA -0.579 55.786 56.287 0.131 0.000 0.798 16 K CB 1.541 34.099 32.500 0.096 0.000 1.204 16 K HN -0.123 nan 8.250 nan 0.000 0.427 17 I N 5.112 125.775 120.570 0.155 0.000 2.919 17 I HA -0.081 4.089 4.170 -0.001 0.000 0.303 17 I C -0.147 176.138 176.117 0.279 0.000 1.221 17 I CA 0.805 62.200 61.300 0.159 0.000 1.444 17 I CB -0.167 37.870 38.000 0.062 0.000 1.331 17 I HN 0.655 nan 8.210 nan 0.000 0.572 18 Y N 4.309 124.719 120.300 0.184 0.000 2.655 18 Y HA 0.610 5.159 4.550 -0.001 0.000 0.336 18 Y C -1.235 174.759 175.900 0.158 0.000 1.154 18 Y CA -1.578 56.617 58.100 0.159 0.000 1.055 18 Y CB 0.974 39.488 38.460 0.091 0.000 1.295 18 Y HN 0.251 nan 8.280 nan 0.000 0.465 19 K N 2.516 123.042 120.400 0.210 0.000 2.211 19 K HA 0.197 4.516 4.320 -0.001 0.000 0.275 19 K C -0.815 175.857 176.600 0.120 0.000 1.024 19 K CA -0.747 55.531 56.287 -0.015 0.000 0.887 19 K CB 1.053 33.489 32.500 -0.107 0.000 1.084 19 K HN 0.852 nan 8.250 nan 0.000 0.463 20 D N 0.764 121.152 120.400 -0.019 0.000 2.325 20 D HA -0.104 4.535 4.640 -0.001 0.000 0.262 20 D C 1.128 177.445 176.300 0.028 0.000 1.263 20 D CA -0.098 53.960 54.000 0.097 0.000 1.020 20 D CB -0.057 40.782 40.800 0.064 0.000 1.117 20 D HN 0.440 nan 8.370 nan 0.000 0.545 21 T N -2.130 112.442 114.554 0.030 0.000 3.007 21 T HA -0.112 4.237 4.350 -0.001 0.000 0.270 21 T C 0.789 175.422 174.700 -0.112 0.000 1.107 21 T CA 0.988 63.076 62.100 -0.021 0.000 1.118 21 T CB -0.290 68.583 68.868 0.008 0.000 0.889 21 T HN 0.427 nan 8.240 nan 0.000 0.506 22 E N -0.040 120.020 120.200 -0.233 0.000 2.501 22 E HA 0.298 4.647 4.350 -0.001 0.000 0.200 22 E C 1.340 177.563 176.600 -0.628 0.000 1.016 22 E CA 0.343 56.486 56.400 -0.428 0.000 0.921 22 E CB 0.460 29.802 29.700 -0.597 0.000 1.034 22 E HN 0.575 nan 8.360 nan 0.000 0.468 23 G N 1.445 109.993 108.800 -0.421 0.000 2.157 23 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.248 23 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.248 23 G C -0.231 174.448 174.900 -0.368 0.000 0.979 23 G CA -0.051 44.832 45.100 -0.360 0.000 0.650 23 G HN 0.173 nan 8.290 nan 0.000 0.529 24 Y N -0.232 119.945 120.300 -0.204 0.000 2.299 24 Y HA 0.611 5.160 4.550 -0.001 0.000 0.326 24 Y C 0.782 176.516 175.900 -0.278 0.000 1.164 24 Y CA -2.009 55.948 58.100 -0.238 0.000 1.234 24 Y CB 0.341 38.729 38.460 -0.121 0.000 1.219 24 Y HN 0.152 nan 8.280 nan 0.000 0.497 25 Y N 1.564 121.909 120.300 0.076 0.000 2.650 25 Y HA 0.242 4.791 4.550 -0.001 0.000 0.331 25 Y C 0.622 176.431 175.900 -0.152 0.000 1.165 25 Y CA 0.112 58.177 58.100 -0.059 0.000 1.473 25 Y CB 0.015 38.462 38.460 -0.022 0.000 1.224 25 Y HN 0.524 nan 8.280 nan 0.000 0.533 26 T N 4.551 118.989 114.554 -0.193 0.000 2.864 26 T HA 0.726 5.075 4.350 -0.001 0.000 0.299 26 T C -1.155 173.308 174.700 -0.396 0.000 1.166 26 T CA -0.725 61.156 62.100 -0.365 0.000 1.007 26 T CB 2.158 70.629 68.868 -0.662 0.000 1.219 26 T HN 0.509 nan 8.240 nan 0.000 0.506 27 I N -0.653 119.870 120.570 -0.079 0.000 3.181 27 I HA 0.569 4.738 4.170 -0.001 0.000 0.311 27 I C 0.694 176.978 176.117 0.278 0.000 1.287 27 I CA 0.261 61.660 61.300 0.166 0.000 0.958 27 I CB 1.611 39.693 38.000 0.137 0.000 1.294 27 I HN 0.905 nan 8.210 nan 0.000 0.467 28 G N 3.845 112.803 108.800 0.263 0.000 2.591 28 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.298 28 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.298 28 G C -0.042 174.954 174.900 0.160 0.000 1.195 28 G CA 0.501 45.705 45.100 0.174 0.000 0.989 28 G HN 0.722 nan 8.290 nan 0.000 0.551 29 I N 2.671 123.288 120.570 0.079 0.000 2.318 29 I HA 0.477 4.646 4.170 -0.001 0.000 0.285 29 I C 1.369 177.579 176.117 0.156 0.000 1.127 29 I CA 0.771 62.032 61.300 -0.064 0.000 1.243 29 I CB 0.247 37.896 38.000 -0.586 0.000 1.498 29 I HN 1.716 nan 8.210 nan 0.000 0.535 30 G N 2.814 111.781 108.800 0.277 0.000 2.198 30 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 30 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 30 G C 0.122 175.156 174.900 0.223 0.000 1.025 30 G CA 0.005 45.304 45.100 0.332 0.000 0.769 30 G HN 0.739 nan 8.290 nan 0.000 0.507 31 H N -0.356 118.782 119.070 0.114 0.000 2.846 31 H HA 0.536 5.091 4.556 -0.001 0.000 0.278 31 H C 0.665 175.979 175.328 -0.024 0.000 1.117 31 H CA -0.815 55.251 56.048 0.030 0.000 1.406 31 H CB 0.465 30.269 29.762 0.070 0.000 1.445 31 H HN 0.386 nan 8.280 nan 0.000 0.469 32 L N 5.492 126.466 121.223 -0.415 0.000 2.455 32 L HA 0.069 4.408 4.340 -0.001 0.000 0.272 32 L C -0.207 176.475 176.870 -0.313 0.000 1.174 32 L CA 0.498 55.167 54.840 -0.285 0.000 0.869 32 L CB 0.317 42.234 42.059 -0.237 0.000 1.130 32 L HN 0.871 nan 8.230 nan 0.000 0.474 33 L N 2.949 124.104 121.223 -0.114 0.000 2.286 33 L HA 0.287 4.627 4.340 -0.001 0.000 0.203 33 L C 0.768 177.606 176.870 -0.054 0.000 1.068 33 L CA 0.645 55.461 54.840 -0.039 0.000 0.811 33 L CB 0.020 42.106 42.059 0.046 0.000 0.989 33 L HN 0.794 nan 8.230 nan 0.000 0.467 34 T N -1.510 113.019 114.554 -0.041 0.000 2.886 34 T HA 0.224 4.573 4.350 -0.001 0.000 0.330 34 T C -0.728 173.892 174.700 -0.132 0.000 1.488 34 T CA -0.640 61.421 62.100 -0.066 0.000 1.054 34 T CB 1.497 70.370 68.868 0.008 0.000 1.348 34 T HN -0.005 nan 8.240 nan 0.000 0.489 35 K N 1.469 121.712 120.400 -0.261 0.000 2.446 35 K HA 0.249 4.569 4.320 -0.001 0.000 0.203 35 K C 0.506 177.044 176.600 -0.103 0.000 1.027 35 K CA -0.198 55.802 56.287 -0.478 0.000 1.166 35 K CB 0.508 32.593 32.500 -0.691 0.000 0.869 35 K HN 0.436 nan 8.250 nan 0.000 0.504 36 S N 1.199 116.912 115.700 0.023 0.000 2.508 36 S HA 0.254 4.724 4.470 -0.001 0.000 0.284 36 S C -1.840 172.883 174.600 0.205 0.000 1.192 36 S CA -1.600 56.655 58.200 0.091 0.000 1.070 36 S CB 1.080 64.317 63.200 0.063 0.000 1.004 36 S HN -0.111 nan 8.310 nan 0.000 0.493 37 P HA -0.001 nan 4.420 nan 0.000 0.226 37 P C 0.289 177.780 177.300 0.318 0.000 1.146 37 P CA 0.582 63.799 63.100 0.196 0.000 0.773 37 P CB -0.061 31.707 31.700 0.114 0.000 0.772 38 S N -0.149 115.691 115.700 0.233 0.000 2.465 38 S HA 0.204 4.673 4.470 -0.001 0.000 0.279 38 S C 0.967 175.541 174.600 -0.045 0.000 1.201 38 S CA -0.721 57.551 58.200 0.120 0.000 1.053 38 S CB 0.133 63.360 63.200 0.045 0.000 0.953 38 S HN -0.128 nan 8.310 nan 0.000 0.488 39 L N 5.962 127.073 121.223 -0.187 0.000 2.291 39 L HA 0.104 4.443 4.340 -0.001 0.000 0.214 39 L C 1.724 178.417 176.870 -0.295 0.000 1.120 39 L CA 1.617 56.138 54.840 -0.532 0.000 0.799 39 L CB -0.560 41.306 42.059 -0.323 0.000 0.925 39 L HN 0.615 nan 8.230 nan 0.000 0.446 40 N N 0.120 118.732 118.700 -0.147 0.000 2.171 40 N HA -0.050 4.689 4.740 -0.001 0.000 0.184 40 N C 1.855 177.313 175.510 -0.087 0.000 1.021 40 N CA 1.414 54.407 53.050 -0.095 0.000 0.854 40 N CB -0.279 38.179 38.487 -0.049 0.000 0.994 40 N HN 0.476 nan 8.380 nan 0.000 0.426 41 A N 0.907 123.684 122.820 -0.073 0.000 1.933 41 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 41 A C 2.322 179.864 177.584 -0.069 0.000 1.175 41 A CA 1.880 53.888 52.037 -0.048 0.000 0.628 41 A CB -0.675 18.317 19.000 -0.013 0.000 0.814 41 A HN 0.320 nan 8.150 nan 0.000 0.444 42 A N -0.158 122.576 122.820 -0.144 0.000 1.873 42 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 42 A C 2.086 179.596 177.584 -0.123 0.000 1.186 42 A CA 1.767 53.704 52.037 -0.167 0.000 0.616 42 A CB -0.422 18.311 19.000 -0.444 0.000 0.823 42 A HN 0.499 nan 8.150 nan 0.000 0.442 43 K N -0.182 120.129 120.400 -0.148 0.000 2.209 43 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 43 K C 2.363 178.932 176.600 -0.052 0.000 1.048 43 K CA 1.238 57.471 56.287 -0.090 0.000 0.940 43 K CB -0.113 32.334 32.500 -0.088 0.000 0.729 43 K HN 0.500 nan 8.250 nan 0.000 0.451 44 S N 0.830 116.501 115.700 -0.050 0.000 2.357 44 S HA -0.116 4.353 4.470 -0.001 0.000 0.221 44 S C 1.775 176.366 174.600 -0.016 0.000 1.031 44 S CA 0.890 59.073 58.200 -0.029 0.000 0.982 44 S CB -0.044 63.140 63.200 -0.027 0.000 0.853 44 S HN 0.160 nan 8.310 nan 0.000 0.458 45 E N 1.126 121.317 120.200 -0.015 0.000 2.085 45 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 45 E C 2.077 178.689 176.600 0.021 0.000 0.994 45 E CA 1.049 57.452 56.400 0.006 0.000 0.801 45 E CB -0.732 28.973 29.700 0.008 0.000 0.743 45 E HN 0.495 nan 8.360 nan 0.000 0.453 46 L N 1.931 123.160 121.223 0.011 0.000 2.012 46 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 46 L C 1.600 178.473 176.870 0.006 0.000 1.073 46 L CA 2.015 56.866 54.840 0.017 0.000 0.748 46 L CB -0.573 41.491 42.059 0.007 0.000 0.891 46 L HN -0.065 nan 8.230 nan 0.000 0.431 47 D N -0.442 119.957 120.400 -0.002 0.000 2.144 47 D HA -0.225 4.414 4.640 -0.001 0.000 0.199 47 D C 2.129 178.428 176.300 -0.000 0.000 0.984 47 D CA 1.380 55.378 54.000 -0.003 0.000 0.834 47 D CB -0.104 40.692 40.800 -0.007 0.000 0.955 47 D HN 0.436 nan 8.370 nan 0.000 0.465 48 K N 0.702 121.104 120.400 0.003 0.000 2.097 48 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 48 K C 1.932 178.538 176.600 0.009 0.000 1.049 48 K CA 1.335 57.626 56.287 0.006 0.000 0.933 48 K CB 0.012 32.516 32.500 0.008 0.000 0.717 48 K HN 0.027 nan 8.250 nan 0.000 0.442 49 A N 0.742 123.570 122.820 0.014 0.000 1.929 49 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 49 A C 1.884 179.458 177.584 -0.017 0.000 1.176 49 A CA 0.914 52.955 52.037 0.006 0.000 0.628 49 A CB -0.168 18.843 19.000 0.018 0.000 0.816 49 A HN 0.279 nan 8.150 nan 0.000 0.444 50 I N -1.443 119.118 120.570 -0.015 0.000 3.035 50 I HA 0.129 4.298 4.170 -0.001 0.000 0.271 50 I C 1.816 177.928 176.117 -0.008 0.000 1.190 50 I CA 1.265 62.556 61.300 -0.016 0.000 1.472 50 I CB -1.286 36.707 38.000 -0.012 0.000 1.116 50 I HN 0.507 nan 8.210 nan 0.000 0.443 51 G N 1.863 110.660 108.800 -0.005 0.000 2.137 51 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.237 51 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.237 51 G C 0.369 175.268 174.900 -0.002 0.000 1.002 51 G CA 0.197 45.296 45.100 -0.003 0.000 0.702 51 G HN 0.389 nan 8.290 nan 0.000 0.515 52 R N -1.586 118.912 120.500 -0.003 0.000 2.810 52 R HA 0.509 4.848 4.340 -0.001 0.000 0.266 52 R C -0.965 175.333 176.300 -0.003 0.000 1.061 52 R CA -1.040 55.058 56.100 -0.002 0.000 0.943 52 R CB 0.533 30.832 30.300 -0.002 0.000 1.237 52 R HN 0.064 nan 8.270 nan 0.000 0.459 53 N N -0.267 118.431 118.700 -0.003 0.000 2.437 53 N HA 0.173 4.912 4.740 -0.001 0.000 0.243 53 N C -0.280 175.228 175.510 -0.003 0.000 1.041 53 N CA -0.117 52.931 53.050 -0.004 0.000 0.940 53 N CB 0.690 39.175 38.487 -0.004 0.000 1.133 53 N HN 0.436 nan 8.380 nan 0.000 0.506 54 C N 1.274 120.572 119.300 -0.003 0.000 2.524 54 C HA 0.244 4.703 4.460 -0.001 0.000 0.284 54 C C 0.846 175.836 174.990 -0.000 0.000 1.346 54 C CA -0.157 58.861 59.018 -0.000 0.000 1.739 54 C CB -1.122 26.619 27.740 0.002 0.000 2.119 54 C HN 0.926 nan 8.230 nan 0.000 0.501 55 N N -0.085 118.611 118.700 -0.006 0.000 2.726 55 N HA -0.111 4.628 4.740 -0.001 0.000 0.253 55 N C 0.639 176.147 175.510 -0.003 0.000 1.059 55 N CA 1.202 54.248 53.050 -0.007 0.000 0.701 55 N CB -1.316 37.169 38.487 -0.003 0.000 0.899 55 N HN 0.867 nan 8.380 nan 0.000 0.548 56 G N -1.686 107.109 108.800 -0.008 0.000 2.244 56 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.274 56 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.274 56 G C 0.052 174.967 174.900 0.025 0.000 1.002 56 G CA 0.804 45.904 45.100 0.000 0.000 0.740 56 G HN 0.909 nan 8.290 nan 0.000 0.516 57 V N 1.191 121.119 119.914 0.023 0.000 2.709 57 V HA 0.771 4.890 4.120 -0.001 0.000 0.308 57 V C 0.415 176.526 176.094 0.027 0.000 1.062 57 V CA -0.442 61.877 62.300 0.031 0.000 0.901 57 V CB 1.981 33.819 31.823 0.025 0.000 1.003 57 V HN 0.627 nan 8.190 nan 0.000 0.425 58 I N 0.931 121.522 120.570 0.034 0.000 3.206 58 I HA 0.890 5.060 4.170 -0.001 0.000 0.313 58 I C 0.132 176.265 176.117 0.026 0.000 1.103 58 I CA -0.640 60.676 61.300 0.027 0.000 0.985 58 I CB 2.516 40.532 38.000 0.028 0.000 1.240 58 I HN 0.652 nan 8.210 nan 0.000 0.464 59 T N -1.176 113.390 114.554 0.021 0.000 2.912 59 T HA 0.336 4.685 4.350 -0.001 0.000 0.280 59 T C 0.765 175.479 174.700 0.024 0.000 0.989 59 T CA -0.546 61.566 62.100 0.019 0.000 0.995 59 T CB 1.794 70.670 68.868 0.013 0.000 1.077 59 T HN 0.845 nan 8.240 nan 0.000 0.531 60 K N 0.100 120.513 120.400 0.021 0.000 2.044 60 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 60 K C 1.581 178.201 176.600 0.032 0.000 1.049 60 K CA 2.109 58.411 56.287 0.025 0.000 0.927 60 K CB -0.405 32.106 32.500 0.018 0.000 0.713 60 K HN 0.646 nan 8.250 nan 0.000 0.443 61 D N 0.475 120.889 120.400 0.023 0.000 2.123 61 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 61 D C 1.707 178.024 176.300 0.028 0.000 0.992 61 D CA 1.297 55.310 54.000 0.021 0.000 0.833 61 D CB 0.027 40.834 40.800 0.011 0.000 0.954 61 D HN 0.329 nan 8.370 nan 0.000 0.455 62 E N -0.012 120.202 120.200 0.023 0.000 2.106 62 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 62 E C 2.069 178.687 176.600 0.031 0.000 0.984 62 E CA 0.878 57.289 56.400 0.019 0.000 0.806 62 E CB -0.046 29.660 29.700 0.010 0.000 0.750 62 E HN 0.220 nan 8.360 nan 0.000 0.458 63 A N 1.436 124.284 122.820 0.046 0.000 1.898 63 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 63 A C 1.900 179.561 177.584 0.129 0.000 1.181 63 A CA 1.381 53.460 52.037 0.070 0.000 0.620 63 A CB -0.347 18.690 19.000 0.062 0.000 0.819 63 A HN 0.144 nan 8.150 nan 0.000 0.442 64 E N -0.609 119.668 120.200 0.129 0.000 2.150 64 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 64 E C 2.021 178.727 176.600 0.176 0.000 0.985 64 E CA 1.280 57.798 56.400 0.197 0.000 0.814 64 E CB -0.073 29.699 29.700 0.120 0.000 0.752 64 E HN 0.665 nan 8.360 nan 0.000 0.466 65 K N 1.130 121.590 120.400 0.100 0.000 2.025 65 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 65 K C 2.026 178.683 176.600 0.095 0.000 1.049 65 K CA 0.890 57.219 56.287 0.070 0.000 0.933 65 K CB -0.047 32.471 32.500 0.030 0.000 0.714 65 K HN 0.035 nan 8.250 nan 0.000 0.438 66 L N 0.150 121.417 121.223 0.073 0.000 2.042 66 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 66 L C 2.421 179.441 176.870 0.249 0.000 1.076 66 L CA 1.012 55.868 54.840 0.028 0.000 0.749 66 L CB -0.560 41.392 42.059 -0.180 0.000 0.893 66 L HN 0.231 nan 8.230 nan 0.000 0.432 67 F N 1.551 121.597 119.950 0.160 0.000 2.102 67 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 67 F C 2.435 178.438 175.800 0.339 0.000 1.105 67 F CA 1.441 59.617 58.000 0.292 0.000 1.239 67 F CB -0.605 38.554 39.000 0.266 0.000 0.991 67 F HN 0.113 nan 8.300 nan 0.000 0.474 68 N N 0.571 119.425 118.700 0.257 0.000 2.104 68 N HA -0.203 4.536 4.740 -0.001 0.000 0.190 68 N C 1.845 177.452 175.510 0.162 0.000 1.024 68 N CA 1.677 54.823 53.050 0.159 0.000 0.853 68 N CB -0.581 37.936 38.487 0.050 0.000 1.008 68 N HN 0.512 nan 8.380 nan 0.000 0.424 69 Q N 0.294 120.186 119.800 0.154 0.000 2.084 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 69 Q C 1.150 177.244 176.000 0.158 0.000 0.978 69 Q CA 1.161 57.040 55.803 0.126 0.000 0.844 69 Q CB -0.032 28.762 28.738 0.095 0.000 0.898 69 Q HN 0.358 nan 8.270 nan 0.000 0.426 70 D N 0.032 120.582 120.400 0.250 0.000 2.117 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 70 D C 1.999 178.468 176.300 0.282 0.000 0.987 70 D CA 0.902 55.061 54.000 0.266 0.000 0.829 70 D CB -0.132 40.873 40.800 0.343 0.000 0.961 70 D HN 0.054 nan 8.370 nan 0.000 0.460 71 V N 1.049 121.122 119.914 0.265 0.000 2.358 71 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 71 V C 2.132 178.251 176.094 0.041 0.000 1.047 71 V CA 1.810 64.152 62.300 0.070 0.000 1.035 71 V CB -0.440 31.159 31.823 -0.374 0.000 0.658 71 V HN 0.080 nan 8.190 nan 0.000 0.452 72 D N 0.253 120.693 120.400 0.068 0.000 2.117 72 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 72 D C 2.129 178.447 176.300 0.031 0.000 0.987 72 D CA 1.533 55.561 54.000 0.046 0.000 0.829 72 D CB -0.157 40.678 40.800 0.059 0.000 0.961 72 D HN 0.360 nan 8.370 nan 0.000 0.460 73 A N 0.471 123.321 122.820 0.049 0.000 1.902 73 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 73 A C 2.370 179.961 177.584 0.011 0.000 1.181 73 A CA 2.283 54.336 52.037 0.027 0.000 0.623 73 A CB -1.125 17.895 19.000 0.032 0.000 0.818 73 A HN 0.330 nan 8.150 nan 0.000 0.443 74 A N -0.503 122.339 122.820 0.037 0.000 1.865 74 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 74 A C 2.255 179.825 177.584 -0.024 0.000 1.191 74 A CA 1.949 54.004 52.037 0.031 0.000 0.623 74 A CB -1.115 17.957 19.000 0.121 0.000 0.826 74 A HN 0.426 nan 8.150 nan 0.000 0.444 75 V N -0.050 119.839 119.914 -0.042 0.000 2.255 75 V HA -0.306 3.814 4.120 -0.001 0.000 0.247 75 V C 2.661 178.675 176.094 -0.133 0.000 1.051 75 V CA 2.423 64.652 62.300 -0.118 0.000 1.018 75 V CB -0.856 30.913 31.823 -0.091 0.000 0.641 75 V HN 0.531 nan 8.190 nan 0.000 0.445 76 R N -0.019 120.437 120.500 -0.073 0.000 2.096 76 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 76 R C 2.457 178.716 176.300 -0.068 0.000 1.127 76 R CA 1.395 57.456 56.100 -0.065 0.000 0.968 76 R CB -0.819 29.462 30.300 -0.033 0.000 0.861 76 R HN 0.620 nan 8.270 nan 0.000 0.440 77 G N 1.095 109.861 108.800 -0.056 0.000 2.421 77 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 77 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 77 G C 1.425 176.286 174.900 -0.066 0.000 1.171 77 G CA 0.658 45.729 45.100 -0.048 0.000 0.775 77 G HN 0.171 nan 8.290 nan 0.000 0.543 78 I N 0.515 121.024 120.570 -0.101 0.000 2.163 78 I HA -0.140 4.029 4.170 -0.001 0.000 0.243 78 I C 2.535 178.566 176.117 -0.144 0.000 1.085 78 I CA 0.800 62.022 61.300 -0.129 0.000 1.347 78 I CB -0.157 37.703 38.000 -0.233 0.000 1.044 78 I HN 0.111 nan 8.210 nan 0.000 0.408 79 L N -0.085 121.027 121.223 -0.185 0.000 2.456 79 L HA -0.125 4.214 4.340 -0.001 0.000 0.224 79 L C 2.398 179.228 176.870 -0.067 0.000 1.148 79 L CA 0.868 55.624 54.840 -0.140 0.000 0.825 79 L CB -0.473 41.498 42.059 -0.145 0.000 0.937 79 L HN 0.203 nan 8.230 nan 0.000 0.450 80 R N -0.811 119.656 120.500 -0.056 0.000 2.282 80 R HA 0.075 4.414 4.340 -0.001 0.000 0.195 80 R C 0.748 177.036 176.300 -0.021 0.000 0.909 80 R CA -0.164 55.917 56.100 -0.031 0.000 1.039 80 R CB 0.243 30.526 30.300 -0.029 0.000 1.015 80 R HN 0.202 nan 8.270 nan 0.000 0.513 81 N N 0.945 119.631 118.700 -0.024 0.000 2.430 81 N HA 0.036 4.775 4.740 -0.001 0.000 0.265 81 N C 0.496 176.006 175.510 0.000 0.000 1.100 81 N CA 0.124 53.168 53.050 -0.011 0.000 0.961 81 N CB 1.683 40.164 38.487 -0.010 0.000 1.075 81 N HN 0.081 nan 8.380 nan 0.000 0.478 82 A N 4.603 127.425 122.820 0.003 0.000 1.972 82 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 82 A C 1.989 179.582 177.584 0.015 0.000 1.169 82 A CA 1.452 53.494 52.037 0.009 0.000 0.635 82 A CB -0.018 18.986 19.000 0.006 0.000 0.810 82 A HN 0.741 nan 8.150 nan 0.000 0.446 83 K N -0.774 119.635 120.400 0.015 0.000 2.166 83 K HA 0.246 4.565 4.320 -0.001 0.000 0.201 83 K C 1.679 178.298 176.600 0.032 0.000 1.052 83 K CA 0.651 56.951 56.287 0.021 0.000 0.969 83 K CB -0.094 32.418 32.500 0.020 0.000 0.761 83 K HN 0.454 nan 8.250 nan 0.000 0.459 84 L N 0.461 121.703 121.223 0.032 0.000 2.162 84 L HA 0.012 4.351 4.340 -0.001 0.000 0.205 84 L C 2.372 179.290 176.870 0.080 0.000 1.086 84 L CA 0.709 55.580 54.840 0.051 0.000 0.778 84 L CB -0.288 41.791 42.059 0.034 0.000 0.928 84 L HN 0.085 nan 8.230 nan 0.000 0.446 85 K N 0.749 121.180 120.400 0.052 0.000 2.020 85 K HA -0.194 4.126 4.320 -0.001 0.000 0.212 85 K C -0.500 176.173 176.600 0.122 0.000 1.050 85 K CA 1.882 58.212 56.287 0.071 0.000 0.929 85 K CB -0.806 31.713 32.500 0.031 0.000 0.714 85 K HN 0.170 nan 8.250 nan 0.000 0.443 86 P HA -0.126 nan 4.420 nan 0.000 0.216 86 P C 1.445 178.800 177.300 0.091 0.000 1.150 86 P CA 1.014 64.159 63.100 0.076 0.000 0.837 86 P CB 0.008 31.735 31.700 0.046 0.000 0.786 87 V N -1.232 118.744 119.914 0.103 0.000 2.270 87 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 87 V C 2.426 178.606 176.094 0.144 0.000 1.043 87 V CA 1.670 64.034 62.300 0.106 0.000 1.014 87 V CB -1.546 30.334 31.823 0.095 0.000 0.645 87 V HN -0.009 nan 8.190 nan 0.000 0.447 88 Y N 1.553 121.886 120.300 0.055 0.000 2.114 88 Y HA -0.290 4.259 4.550 -0.003 0.000 0.282 88 Y C 2.414 178.345 175.900 0.052 0.000 1.165 88 Y CA 2.196 60.330 58.100 0.057 0.000 1.148 88 Y CB -0.290 38.194 38.460 0.040 0.000 0.972 88 Y HN 0.314 nan 8.280 nan 0.000 0.504 89 D N -0.921 119.605 120.400 0.210 0.000 2.218 89 D HA -0.148 4.491 4.640 -0.001 0.000 0.204 89 D C 2.298 178.619 176.300 0.036 0.000 0.976 89 D CA 1.531 55.601 54.000 0.118 0.000 0.853 89 D CB -0.423 40.448 40.800 0.119 0.000 0.939 89 D HN 0.483 nan 8.370 nan 0.000 0.481 90 S N -0.614 115.111 115.700 0.043 0.000 2.562 90 S HA 0.046 4.516 4.470 -0.001 0.000 0.221 90 S C 0.942 175.571 174.600 0.049 0.000 0.975 90 S CA -0.166 58.060 58.200 0.043 0.000 0.918 90 S CB -0.095 63.135 63.200 0.050 0.000 0.772 90 S HN 0.069 nan 8.310 nan 0.000 0.531 91 L N 2.681 123.900 121.223 -0.007 0.000 2.375 91 L HA 0.425 4.764 4.340 -0.001 0.000 0.268 91 L C 0.481 177.298 176.870 -0.088 0.000 1.058 91 L CA -1.074 53.763 54.840 -0.006 0.000 0.803 91 L CB 0.634 42.663 42.059 -0.051 0.000 1.212 91 L HN 0.329 nan 8.230 nan 0.000 0.451 92 D N 0.877 121.230 120.400 -0.079 0.000 2.371 92 D HA 0.071 4.711 4.640 -0.001 0.000 0.242 92 D C 0.759 176.951 176.300 -0.180 0.000 1.218 92 D CA -0.094 53.837 54.000 -0.115 0.000 0.945 92 D CB 1.398 42.124 40.800 -0.123 0.000 1.137 92 D HN 0.576 nan 8.370 nan 0.000 0.464 93 A N 0.850 123.580 122.820 -0.149 0.000 1.902 93 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 93 A C 2.406 179.867 177.584 -0.204 0.000 1.181 93 A CA 1.680 53.632 52.037 -0.142 0.000 0.623 93 A CB -0.941 18.026 19.000 -0.054 0.000 0.818 93 A HN 0.453 nan 8.150 nan 0.000 0.443 94 V N 0.118 119.849 119.914 -0.305 0.000 2.261 94 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 94 V C 2.600 178.354 176.094 -0.566 0.000 1.047 94 V CA 2.267 64.221 62.300 -0.576 0.000 1.015 94 V CB -0.894 30.460 31.823 -0.781 0.000 0.642 94 V HN 0.532 nan 8.190 nan 0.000 0.446 95 R N -0.220 120.006 120.500 -0.457 0.000 2.127 95 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 95 R C 2.498 178.620 176.300 -0.297 0.000 1.134 95 R CA 1.326 57.188 56.100 -0.398 0.000 0.975 95 R CB -0.381 29.772 30.300 -0.245 0.000 0.865 95 R HN 0.504 nan 8.270 nan 0.000 0.447 96 R N -0.065 120.269 120.500 -0.277 0.000 2.096 96 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 96 R C 2.399 178.644 176.300 -0.093 0.000 1.127 96 R CA 1.452 57.391 56.100 -0.267 0.000 0.968 96 R CB -0.436 29.557 30.300 -0.512 0.000 0.861 96 R HN 0.262 nan 8.270 nan 0.000 0.440 97 C N 0.086 119.291 119.300 -0.158 0.000 2.425 97 C HA -0.088 4.372 4.460 -0.001 0.000 0.277 97 C C 2.929 177.816 174.990 -0.172 0.000 1.280 97 C CA 0.810 59.770 59.018 -0.097 0.000 1.744 97 C CB -0.943 26.782 27.740 -0.024 0.000 1.989 97 C HN 0.595 nan 8.230 nan 0.000 0.491 98 A N -0.085 122.499 122.820 -0.392 0.000 1.933 98 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 98 A C 2.025 179.416 177.584 -0.322 0.000 1.175 98 A CA 1.565 53.249 52.037 -0.589 0.000 0.628 98 A CB -0.566 17.584 19.000 -1.417 0.000 0.814 98 A HN 0.507 nan 8.150 nan 0.000 0.444 99 L N -0.109 121.067 121.223 -0.079 0.000 2.093 99 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 99 L C 2.170 179.117 176.870 0.128 0.000 1.085 99 L CA 1.545 56.519 54.840 0.223 0.000 0.755 99 L CB -0.349 41.906 42.059 0.327 0.000 0.904 99 L HN 0.431 nan 8.230 nan 0.000 0.435 100 I N -0.385 120.247 120.570 0.103 0.000 2.315 100 I HA -0.277 3.893 4.170 -0.001 0.000 0.248 100 I C 2.330 178.494 176.117 0.078 0.000 1.117 100 I CA 1.173 62.523 61.300 0.084 0.000 1.404 100 I CB -0.601 37.432 38.000 0.054 0.000 1.071 100 I HN 0.434 nan 8.210 nan 0.000 0.419 101 N N 1.523 120.243 118.700 0.033 0.000 2.069 101 N HA -0.197 4.542 4.740 -0.001 0.000 0.191 101 N C 1.962 177.560 175.510 0.147 0.000 1.031 101 N CA 1.781 54.871 53.050 0.067 0.000 0.852 101 N CB -0.099 38.412 38.487 0.040 0.000 1.018 101 N HN 0.277 nan 8.380 nan 0.000 0.423 102 M N 0.007 119.649 119.600 0.070 0.000 2.117 102 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 102 M C 2.234 178.528 176.300 -0.010 0.000 1.065 102 M CA 1.124 56.396 55.300 -0.047 0.000 1.114 102 M CB -0.200 32.259 32.600 -0.236 0.000 1.361 102 M HN -0.045 nan 8.290 nan 0.000 0.408 103 V N -0.096 119.841 119.914 0.039 0.000 2.343 103 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 103 V C 2.108 178.262 176.094 0.100 0.000 1.051 103 V CA 1.900 64.227 62.300 0.045 0.000 1.036 103 V CB -0.800 31.048 31.823 0.041 0.000 0.654 103 V HN 0.374 nan 8.190 nan 0.000 0.451 104 F N 0.591 120.549 119.950 0.014 0.000 2.126 104 F HA -0.261 4.265 4.527 -0.002 0.000 0.299 104 F C 2.606 178.442 175.800 0.060 0.000 1.096 104 F CA 2.442 60.471 58.000 0.047 0.000 1.255 104 F CB -0.157 38.888 39.000 0.075 0.000 0.997 104 F HN 0.131 nan 8.300 nan 0.000 0.479 105 Q N 0.079 120.070 119.800 0.318 0.000 2.049 105 Q HA -0.171 4.169 4.340 -0.001 0.000 0.198 105 Q C 1.892 177.953 176.000 0.101 0.000 0.971 105 Q CA 1.932 57.876 55.803 0.235 0.000 0.833 105 Q CB -0.073 28.841 28.738 0.293 0.000 0.896 105 Q HN 0.630 nan 8.270 nan 0.000 0.434 106 M N -2.435 117.193 119.600 0.047 0.000 2.306 106 M HA 0.422 4.901 4.480 -0.001 0.000 0.292 106 M C 0.358 176.660 176.300 0.004 0.000 1.018 106 M CA 0.370 55.688 55.300 0.029 0.000 1.007 106 M CB 1.394 34.000 32.600 0.011 0.000 1.510 106 M HN 0.101 nan 8.290 nan 0.000 0.537 107 G N 1.769 110.559 108.800 -0.018 0.000 2.731 107 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.686 107 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.686 107 G C -0.155 174.738 174.900 -0.011 0.000 1.395 107 G CA 0.052 45.138 45.100 -0.023 0.000 0.870 107 G HN 0.561 nan 8.290 nan 0.000 0.591 108 E N -0.358 119.835 120.200 -0.011 0.000 2.110 108 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 108 E C 2.739 179.345 176.600 0.010 0.000 0.988 108 E CA 2.109 58.507 56.400 -0.004 0.000 0.804 108 E CB -0.083 29.611 29.700 -0.010 0.000 0.745 108 E HN 0.721 nan 8.360 nan 0.000 0.458 109 T N -0.973 113.588 114.554 0.011 0.000 2.737 109 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 109 T C 1.960 176.689 174.700 0.048 0.000 1.038 109 T CA 0.978 63.092 62.100 0.022 0.000 1.144 109 T CB -0.811 68.065 68.868 0.013 0.000 0.866 109 T HN 0.277 nan 8.240 nan 0.000 0.434 110 G N 1.383 110.216 108.800 0.054 0.000 2.446 110 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 110 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 110 G C 1.696 176.701 174.900 0.176 0.000 1.168 110 G CA 1.011 46.174 45.100 0.105 0.000 0.771 110 G HN 0.451 nan 8.290 nan 0.000 0.551 111 V N 1.597 121.551 119.914 0.067 0.000 2.358 111 V HA -0.097 4.023 4.120 -0.001 0.000 0.246 111 V C 3.325 179.504 176.094 0.141 0.000 1.047 111 V CA 1.847 64.165 62.300 0.030 0.000 1.035 111 V CB -0.887 30.892 31.823 -0.074 0.000 0.658 111 V HN 0.474 nan 8.190 nan 0.000 0.452 112 A N 0.711 123.585 122.820 0.090 0.000 2.084 112 A HA -0.135 4.185 4.320 -0.001 0.000 0.221 112 A C 2.272 179.914 177.584 0.096 0.000 1.161 112 A CA 1.746 53.829 52.037 0.077 0.000 0.653 112 A CB -1.028 17.997 19.000 0.041 0.000 0.802 112 A HN 0.576 nan 8.150 nan 0.000 0.457 113 G N -2.096 106.779 108.800 0.124 0.000 2.625 113 G HA2 0.042 4.001 3.960 -0.001 0.000 0.214 113 G HA3 0.042 4.001 3.960 -0.001 0.000 0.214 113 G C 0.518 175.388 174.900 -0.051 0.000 1.132 113 G CA 0.224 45.341 45.100 0.028 0.000 0.782 113 G HN 0.420 nan 8.290 nan 0.000 0.538 114 F N 1.433 121.353 119.950 -0.049 0.000 2.873 114 F HA 0.241 4.766 4.527 -0.002 0.000 0.289 114 F C 2.095 177.863 175.800 -0.053 0.000 1.206 114 F CA -0.433 57.533 58.000 -0.056 0.000 1.401 114 F CB -0.375 38.567 39.000 -0.097 0.000 0.996 114 F HN -0.071 nan 8.300 nan 0.000 0.511 115 T N -0.007 114.582 114.554 0.057 0.000 2.594 115 T HA -0.305 4.045 4.350 -0.001 0.000 0.266 115 T C 2.050 176.760 174.700 0.016 0.000 1.070 115 T CA 2.153 64.269 62.100 0.026 0.000 1.166 115 T CB -0.141 68.725 68.868 -0.004 0.000 0.862 115 T HN 0.321 nan 8.240 nan 0.000 0.436 116 N N 0.786 119.488 118.700 0.002 0.000 2.084 116 N HA -0.044 4.695 4.740 -0.001 0.000 0.190 116 N C 2.253 177.764 175.510 0.003 0.000 1.030 116 N CA 1.335 54.381 53.050 -0.006 0.000 0.849 116 N CB -0.664 37.811 38.487 -0.019 0.000 1.012 116 N HN 0.315 nan 8.380 nan 0.000 0.423 117 S N 1.355 117.077 115.700 0.037 0.000 2.368 117 S HA 0.020 4.489 4.470 -0.001 0.000 0.225 117 S C 2.168 176.749 174.600 -0.033 0.000 1.030 117 S CA 0.619 58.833 58.200 0.024 0.000 0.999 117 S CB -0.267 62.993 63.200 0.101 0.000 0.844 117 S HN 0.247 nan 8.310 nan 0.000 0.459 118 L N 1.121 122.339 121.223 -0.010 0.000 2.083 118 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 118 L C 2.748 179.600 176.870 -0.031 0.000 1.083 118 L CA 1.260 56.080 54.840 -0.034 0.000 0.752 118 L CB -0.479 41.583 42.059 0.005 0.000 0.899 118 L HN 0.282 nan 8.230 nan 0.000 0.433 119 R N 0.513 120.998 120.500 -0.024 0.000 2.120 119 R HA -0.150 4.190 4.340 -0.001 0.000 0.234 119 R C 2.220 178.482 176.300 -0.063 0.000 1.123 119 R CA 1.306 57.385 56.100 -0.035 0.000 0.975 119 R CB -0.098 30.185 30.300 -0.028 0.000 0.866 119 R HN 0.324 nan 8.270 nan 0.000 0.446 120 M N 0.360 119.919 119.600 -0.069 0.000 2.200 120 M HA -0.109 4.370 4.480 -0.001 0.000 0.265 120 M C 2.224 178.430 176.300 -0.156 0.000 1.066 120 M CA 1.315 56.552 55.300 -0.106 0.000 1.127 120 M CB -0.152 32.400 32.600 -0.080 0.000 1.379 120 M HN 0.172 nan 8.290 nan 0.000 0.420 121 L N -0.037 121.126 121.223 -0.099 0.000 2.042 121 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 121 L C 2.663 179.468 176.870 -0.109 0.000 1.076 121 L CA 1.482 56.297 54.840 -0.042 0.000 0.749 121 L CB -0.608 41.467 42.059 0.027 0.000 0.893 121 L HN 0.436 nan 8.230 nan 0.000 0.432 122 Q N -0.169 119.585 119.800 -0.076 0.000 2.170 122 Q HA -0.234 4.105 4.340 -0.001 0.000 0.203 122 Q C 1.731 177.651 176.000 -0.134 0.000 0.976 122 Q CA 1.334 57.100 55.803 -0.063 0.000 0.858 122 Q CB 0.145 28.866 28.738 -0.028 0.000 0.907 122 Q HN 0.576 nan 8.270 nan 0.000 0.433 123 Q N -0.156 119.530 119.800 -0.189 0.000 2.365 123 Q HA 0.044 4.383 4.340 -0.001 0.000 0.203 123 Q C -0.533 175.242 176.000 -0.375 0.000 0.929 123 Q CA 0.048 55.721 55.803 -0.218 0.000 0.948 123 Q CB 0.416 29.053 28.738 -0.168 0.000 1.043 123 Q HN 0.164 nan 8.270 nan 0.000 0.505 124 K N 0.435 120.446 120.400 -0.647 0.000 3.069 124 K HA -0.223 4.097 4.320 -0.001 0.000 0.267 124 K C -0.591 175.226 176.600 -1.305 0.000 1.082 124 K CA 0.619 56.098 56.287 -1.347 0.000 0.782 124 K CB -1.338 30.636 32.500 -0.877 0.000 1.230 124 K HN 0.293 nan 8.250 nan 0.000 0.488 125 R N 0.430 120.454 120.500 -0.794 0.000 3.657 125 R HA 0.079 4.418 4.340 -0.001 0.000 0.220 125 R C 0.719 176.861 176.300 -0.264 0.000 1.548 125 R CA -0.329 55.513 56.100 -0.431 0.000 1.465 125 R CB -0.216 29.943 30.300 -0.236 0.000 1.330 125 R HN 0.286 nan 8.270 nan 0.000 0.707 126 W N 0.756 122.058 121.300 0.002 0.000 2.302 126 W HA -0.242 4.418 4.660 0.000 0.000 0.320 126 W C 1.247 177.776 176.519 0.018 0.000 1.241 126 W CA 0.861 58.215 57.345 0.015 0.000 1.264 126 W CB -0.210 29.267 29.460 0.028 0.000 1.154 126 W HN 0.363 nan 8.180 nan 0.000 0.483 127 D N 0.040 120.563 120.400 0.205 0.000 2.117 127 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 127 D C 1.794 178.140 176.300 0.076 0.000 0.987 127 D CA 1.742 55.817 54.000 0.125 0.000 0.829 127 D CB -0.477 40.376 40.800 0.088 0.000 0.961 127 D HN 0.288 nan 8.370 nan 0.000 0.460 128 E N 0.555 120.779 120.200 0.039 0.000 2.077 128 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 128 E C 2.109 178.722 176.600 0.022 0.000 0.989 128 E CA 1.092 57.500 56.400 0.013 0.000 0.800 128 E CB -0.138 29.551 29.700 -0.018 0.000 0.746 128 E HN 0.237 nan 8.360 nan 0.000 0.452 129 A N 1.501 124.340 122.820 0.031 0.000 1.902 129 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 129 A C 2.409 180.028 177.584 0.057 0.000 1.181 129 A CA 1.759 53.812 52.037 0.028 0.000 0.623 129 A CB -0.776 18.238 19.000 0.023 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.728 122.150 122.820 0.097 0.000 1.902 130 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 130 A C 2.239 179.860 177.584 0.062 0.000 1.181 130 A CA 1.765 53.872 52.037 0.116 0.000 0.623 130 A CB -0.862 18.220 19.000 0.135 0.000 0.818 130 A HN 0.376 nan 8.150 nan 0.000 0.443 131 V N 1.094 121.029 119.914 0.035 0.000 2.358 131 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 131 V C 2.533 178.620 176.094 -0.012 0.000 1.047 131 V CA 2.092 64.388 62.300 -0.007 0.000 1.035 131 V CB -0.860 30.961 31.823 -0.003 0.000 0.658 131 V HN 0.761 nan 8.190 nan 0.000 0.452 132 N N 0.873 119.584 118.700 0.018 0.000 2.106 132 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 132 N C 1.943 177.503 175.510 0.083 0.000 1.029 132 N CA 1.775 54.841 53.050 0.027 0.000 0.848 132 N CB -0.290 38.213 38.487 0.026 0.000 1.007 132 N HN 0.466 nan 8.380 nan 0.000 0.423 133 G N 0.245 109.139 108.800 0.157 0.000 2.479 133 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.220 133 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.220 133 G C 1.529 176.641 174.900 0.353 0.000 1.115 133 G CA 0.926 46.243 45.100 0.361 0.000 0.757 133 G HN 0.514 nan 8.290 nan 0.000 0.560 134 A N 0.084 122.921 122.820 0.027 0.000 2.119 134 A HA 0.146 4.465 4.320 -0.001 0.000 0.217 134 A C 1.568 178.981 177.584 -0.286 0.000 1.153 134 A CA 0.618 52.400 52.037 -0.426 0.000 0.692 134 A CB -0.044 18.491 19.000 -0.776 0.000 0.799 134 A HN 0.331 nan 8.150 nan 0.000 0.458 135 K N 1.734 122.100 120.400 -0.056 0.000 2.333 135 K HA 0.274 4.593 4.320 -0.001 0.000 0.241 135 K C -0.649 175.988 176.600 0.062 0.000 1.193 135 K CA 0.175 56.458 56.287 -0.007 0.000 1.142 135 K CB -0.010 32.479 32.500 -0.019 0.000 1.731 135 K HN 0.506 nan 8.250 nan 0.000 0.344 136 S N -1.076 114.721 115.700 0.163 0.000 2.588 136 S HA 0.303 4.772 4.470 -0.001 0.000 0.269 136 S C 0.516 175.276 174.600 0.266 0.000 1.157 136 S CA -1.156 57.162 58.200 0.197 0.000 0.824 136 S CB 1.930 65.355 63.200 0.375 0.000 1.126 136 S HN 0.447 nan 8.310 nan 0.000 0.464 137 R N -0.414 120.220 120.500 0.224 0.000 2.081 137 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 137 R C 1.936 178.422 176.300 0.311 0.000 1.131 137 R CA 1.998 58.228 56.100 0.217 0.000 0.960 137 R CB -0.480 29.921 30.300 0.168 0.000 0.856 137 R HN 0.797 nan 8.270 nan 0.000 0.436 138 W N 0.654 122.092 121.300 0.231 0.000 2.304 138 W HA -0.321 4.339 4.660 0.000 0.000 0.315 138 W C 1.857 178.515 176.519 0.232 0.000 1.233 138 W CA 1.970 59.466 57.345 0.253 0.000 1.261 138 W CB -0.980 28.716 29.460 0.393 0.000 1.150 138 W HN 0.194 nan 8.180 nan 0.000 0.494 139 Y N 1.551 121.880 120.300 0.049 0.000 2.181 139 Y HA -0.229 4.321 4.550 -0.001 0.000 0.288 139 Y C 2.161 177.974 175.900 -0.145 0.000 1.146 139 Y CA 2.716 60.668 58.100 -0.246 0.000 1.164 139 Y CB -0.961 37.470 38.460 -0.048 0.000 0.982 139 Y HN 0.020 nan 8.280 nan 0.000 0.515 140 N N -0.684 118.075 118.700 0.099 0.000 2.309 140 N HA -0.157 4.582 4.740 -0.001 0.000 0.182 140 N C 1.629 177.099 175.510 -0.067 0.000 1.018 140 N CA 1.193 54.252 53.050 0.014 0.000 0.876 140 N CB -0.040 38.508 38.487 0.102 0.000 0.972 140 N HN 0.346 nan 8.380 nan 0.000 0.434 141 Q N -0.524 119.253 119.800 -0.038 0.000 2.123 141 Q HA 0.059 4.399 4.340 -0.001 0.000 0.196 141 Q C 0.460 176.401 176.000 -0.098 0.000 0.958 141 Q CA 1.095 56.875 55.803 -0.038 0.000 0.841 141 Q CB -0.020 28.738 28.738 0.034 0.000 0.915 141 Q HN 0.427 nan 8.270 nan 0.000 0.455 142 T N -2.074 112.369 114.554 -0.184 0.000 3.418 142 T HA 0.305 4.654 4.350 -0.001 0.000 0.315 142 T C -2.402 172.061 174.700 -0.395 0.000 1.447 142 T CA -1.550 60.422 62.100 -0.213 0.000 1.641 142 T CB 1.405 70.203 68.868 -0.116 0.000 0.904 142 T HN -0.128 nan 8.240 nan 0.000 0.640 143 P HA -0.090 nan 4.420 nan 0.000 0.215 143 P C 1.367 178.387 177.300 -0.467 0.000 1.157 143 P CA 1.120 63.816 63.100 -0.674 0.000 0.868 143 P CB 0.189 31.527 31.700 -0.603 0.000 0.788 144 N N -0.265 118.263 118.700 -0.287 0.000 2.084 144 N HA -0.146 4.593 4.740 -0.001 0.000 0.190 144 N C 1.987 177.387 175.510 -0.182 0.000 1.030 144 N CA 0.978 53.907 53.050 -0.201 0.000 0.849 144 N CB -0.740 37.662 38.487 -0.141 0.000 1.012 144 N HN 0.187 nan 8.380 nan 0.000 0.423 145 R N 1.024 121.427 120.500 -0.162 0.000 2.073 145 R HA -0.035 4.305 4.340 -0.001 0.000 0.234 145 R C 2.039 178.272 176.300 -0.112 0.000 1.134 145 R CA 1.479 57.532 56.100 -0.078 0.000 0.952 145 R CB -0.284 30.022 30.300 0.011 0.000 0.850 145 R HN 0.150 nan 8.270 nan 0.000 0.433 146 A N 1.369 123.955 122.820 -0.389 0.000 1.892 146 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 146 A C 2.090 179.539 177.584 -0.224 0.000 1.188 146 A CA 1.890 53.495 52.037 -0.721 0.000 0.631 146 A CB -0.450 17.757 19.000 -1.322 0.000 0.822 146 A HN 0.398 nan 8.150 nan 0.000 0.447 147 K N -0.764 119.544 120.400 -0.152 0.000 2.063 147 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 147 K C 2.359 178.966 176.600 0.011 0.000 1.048 147 K CA 1.559 57.849 56.287 0.004 0.000 0.928 147 K CB -0.176 32.305 32.500 -0.031 0.000 0.713 147 K HN 0.423 nan 8.250 nan 0.000 0.442 148 R N 0.161 120.627 120.500 -0.057 0.000 2.073 148 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 148 R C 2.274 178.634 176.300 0.099 0.000 1.134 148 R CA 1.358 57.392 56.100 -0.110 0.000 0.952 148 R CB -0.423 29.652 30.300 -0.375 0.000 0.850 148 R HN 0.032 nan 8.270 nan 0.000 0.433 149 V N 1.400 121.442 119.914 0.215 0.000 2.358 149 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 149 V C 2.278 178.548 176.094 0.294 0.000 1.047 149 V CA 1.614 64.084 62.300 0.282 0.000 1.035 149 V CB -0.361 31.744 31.823 0.470 0.000 0.658 149 V HN 0.272 nan 8.190 nan 0.000 0.452 150 I N -0.038 120.761 120.570 0.383 0.000 2.226 150 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 150 I C 2.509 178.780 176.117 0.257 0.000 1.100 150 I CA 1.823 63.366 61.300 0.405 0.000 1.374 150 I CB -0.536 37.660 38.000 0.326 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N -0.102 114.542 114.554 0.150 0.000 2.867 151 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 151 T C 1.867 176.586 174.700 0.031 0.000 1.057 151 T CA 1.784 63.934 62.100 0.082 0.000 1.136 151 T CB -0.224 68.669 68.868 0.042 0.000 0.874 151 T HN 0.381 nan 8.240 nan 0.000 0.466 152 T N 1.609 116.169 114.554 0.010 0.000 2.746 152 T HA -0.036 4.313 4.350 -0.001 0.000 0.267 152 T C 1.521 176.083 174.700 -0.229 0.000 1.039 152 T CA 1.016 63.023 62.100 -0.153 0.000 1.142 152 T CB -0.436 68.316 68.868 -0.194 0.000 0.866 152 T HN 0.275 nan 8.240 nan 0.000 0.444 153 F N 1.182 121.078 119.950 -0.090 0.000 2.186 153 F HA 0.113 4.640 4.527 -0.001 0.000 0.299 153 F C 2.586 178.284 175.800 -0.171 0.000 1.090 153 F CA 0.617 58.544 58.000 -0.121 0.000 1.307 153 F CB -0.356 38.667 39.000 0.037 0.000 1.019 153 F HN -0.030 nan 8.300 nan 0.000 0.489 154 R N -0.194 120.387 120.500 0.136 0.000 2.066 154 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 154 R C 2.222 178.466 176.300 -0.093 0.000 1.131 154 R CA 2.020 58.178 56.100 0.097 0.000 0.955 154 R CB -0.461 29.914 30.300 0.125 0.000 0.851 154 R HN 0.390 nan 8.270 nan 0.000 0.432 155 T N -3.943 110.532 114.554 -0.132 0.000 3.057 155 T HA 0.148 4.497 4.350 -0.001 0.000 0.254 155 T C 1.269 175.788 174.700 -0.301 0.000 1.094 155 T CA 0.657 62.651 62.100 -0.177 0.000 1.088 155 T CB 0.596 69.407 68.868 -0.095 0.000 0.934 155 T HN 0.420 nan 8.240 nan 0.000 0.497 156 G N 1.647 110.206 108.800 -0.403 0.000 2.168 156 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.257 156 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.257 156 G C 0.282 174.944 174.900 -0.396 0.000 0.997 156 G CA 1.004 45.828 45.100 -0.460 0.000 0.708 156 G HN 1.272 nan 8.290 nan 0.000 0.520 157 T N -4.778 109.577 114.554 -0.331 0.000 2.858 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.285 157 T C 0.419 174.950 174.700 -0.283 0.000 1.052 157 T CA -0.411 61.523 62.100 -0.276 0.000 1.009 157 T CB 1.293 70.103 68.868 -0.096 0.000 1.241 157 T HN 0.285 nan 8.240 nan 0.000 0.542 158 W N 0.247 121.546 121.300 -0.002 0.000 3.330 158 W HA 0.248 4.908 4.660 -0.001 0.000 0.348 158 W C 1.007 177.590 176.519 0.107 0.000 1.205 158 W CA -0.580 56.799 57.345 0.058 0.000 1.841 158 W CB 0.104 29.576 29.460 0.020 0.000 1.084 158 W HN 0.728 nan 8.180 nan 0.000 0.665 159 D N 1.062 121.599 120.400 0.228 0.000 2.133 159 D HA -0.257 4.383 4.640 -0.001 0.000 0.192 159 D C 2.235 178.608 176.300 0.122 0.000 1.001 159 D CA 1.999 56.087 54.000 0.146 0.000 0.844 159 D CB -0.697 40.144 40.800 0.069 0.000 0.944 159 D HN 0.187 nan 8.370 nan 0.000 0.447 160 A N -0.579 122.303 122.820 0.103 0.000 2.125 160 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 160 A C 1.383 178.852 177.584 -0.191 0.000 1.156 160 A CA 0.965 52.960 52.037 -0.069 0.000 0.671 160 A CB -0.603 18.302 19.000 -0.157 0.000 0.794 160 A HN 0.308 nan 8.150 nan 0.000 0.459 161 Y N -0.590 119.780 120.300 0.117 0.000 2.467 161 Y HA 0.258 4.807 4.550 -0.001 0.000 0.250 161 Y C 0.940 176.871 175.900 0.051 0.000 1.155 161 Y CA -0.014 58.142 58.100 0.093 0.000 1.249 161 Y CB 0.341 38.884 38.460 0.138 0.000 1.146 161 Y HN 0.142 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.500 120.400 0.167 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543