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 1p2r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGVLR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.763 176.300 -0.894 0.000 1.140 1 M CA 0.000 54.752 55.300 -0.914 0.000 0.988 1 M CB 0.000 31.623 32.600 -1.629 0.000 1.302 2 N N 1.923 120.164 118.700 -0.764 0.000 3.020 2 N HA 0.450 5.189 4.740 -0.001 0.000 0.248 2 N C -0.118 175.236 175.510 -0.260 0.000 1.480 2 N CA -0.712 52.148 53.050 -0.317 0.000 0.874 2 N CB 0.258 38.715 38.487 -0.051 0.000 1.433 2 N HN 0.550 nan 8.380 nan 0.000 0.530 3 I N -0.213 120.322 120.570 -0.057 0.000 2.248 3 I HA -0.062 4.107 4.170 -0.001 0.000 0.248 3 I C 1.082 177.054 176.117 -0.241 0.000 1.107 3 I CA 1.509 62.719 61.300 -0.151 0.000 1.373 3 I CB -0.482 37.390 38.000 -0.214 0.000 1.055 3 I HN 0.606 nan 8.210 nan 0.000 0.418 4 F N 0.925 120.808 119.950 -0.111 0.000 2.084 4 F HA -0.155 4.372 4.527 -0.001 0.000 0.296 4 F C 2.528 178.368 175.800 0.067 0.000 1.111 4 F CA 1.879 59.864 58.000 -0.024 0.000 1.224 4 F CB -0.774 38.194 39.000 -0.054 0.000 0.991 4 F HN 0.086 nan 8.300 nan 0.000 0.471 5 E N -0.140 120.119 120.200 0.099 0.000 2.110 5 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 5 E C 2.188 178.727 176.600 -0.101 0.000 0.988 5 E CA 1.336 57.722 56.400 -0.024 0.000 0.804 5 E CB -0.287 29.319 29.700 -0.157 0.000 0.745 5 E HN 0.440 nan 8.360 nan 0.000 0.458 6 M N 0.626 120.080 119.600 -0.243 0.000 2.077 6 M HA -0.170 4.310 4.480 -0.001 0.000 0.261 6 M C 2.127 178.352 176.300 -0.126 0.000 1.070 6 M CA 1.493 56.574 55.300 -0.366 0.000 1.125 6 M CB 0.017 32.320 32.600 -0.494 0.000 1.339 6 M HN 0.115 nan 8.290 nan 0.000 0.409 7 L N -0.142 121.028 121.223 -0.088 0.000 2.141 7 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 7 L C 2.609 179.427 176.870 -0.087 0.000 1.094 7 L CA 0.914 55.700 54.840 -0.090 0.000 0.763 7 L CB -0.575 41.369 42.059 -0.191 0.000 0.908 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.820 121.302 120.500 -0.030 0.000 2.120 8 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 8 R C 1.953 178.214 176.300 -0.066 0.000 1.123 8 R CA 1.625 57.639 56.100 -0.142 0.000 0.975 8 R CB -0.520 29.758 30.300 -0.037 0.000 0.866 8 R HN 0.296 nan 8.270 nan 0.000 0.446 9 I N 0.260 120.836 120.570 0.010 0.000 2.233 9 I HA -0.208 3.961 4.170 -0.001 0.000 0.243 9 I C 1.316 177.474 176.117 0.068 0.000 1.093 9 I CA 1.447 62.783 61.300 0.059 0.000 1.380 9 I CB -0.248 37.853 38.000 0.167 0.000 1.067 9 I HN 0.171 nan 8.210 nan 0.000 0.413 10 D N 0.446 120.912 120.400 0.109 0.000 2.219 10 D HA -0.126 4.513 4.640 -0.001 0.000 0.205 10 D C 1.937 178.277 176.300 0.067 0.000 0.970 10 D CA 1.043 55.110 54.000 0.112 0.000 0.851 10 D CB -0.001 40.899 40.800 0.167 0.000 0.943 10 D HN 0.373 nan 8.370 nan 0.000 0.488 11 E N -0.106 120.104 120.200 0.017 0.000 2.431 11 E HA 0.242 4.591 4.350 -0.001 0.000 0.200 11 E C 1.320 177.925 176.600 0.009 0.000 0.995 11 E CA 0.359 56.784 56.400 0.042 0.000 0.915 11 E CB 1.065 30.787 29.700 0.036 0.000 0.930 11 E HN 0.165 nan 8.360 nan 0.000 0.496 12 G N 1.807 110.578 108.800 -0.048 0.000 2.741 12 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.222 12 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.222 12 G C -0.934 173.910 174.900 -0.093 0.000 1.364 12 G CA -0.134 44.923 45.100 -0.071 0.000 0.866 12 G HN 0.177 nan 8.290 nan 0.000 0.555 13 L N -0.199 120.968 121.223 -0.094 0.000 2.482 13 L HA 0.852 5.191 4.340 -0.001 0.000 0.269 13 L C -0.242 176.581 176.870 -0.078 0.000 0.967 13 L CA -0.609 54.188 54.840 -0.071 0.000 0.851 13 L CB 1.663 43.681 42.059 -0.067 0.000 1.242 13 L HN 0.810 nan 8.230 nan 0.000 0.404 14 R N 5.422 125.898 120.500 -0.040 0.000 2.538 14 R HA 0.491 4.831 4.340 -0.001 0.000 0.292 14 R C 0.012 176.360 176.300 0.080 0.000 1.008 14 R CA -0.698 55.370 56.100 -0.053 0.000 0.896 14 R CB 1.907 32.022 30.300 -0.309 0.000 1.187 14 R HN 0.709 nan 8.270 nan 0.000 0.440 15 L N 1.080 122.336 121.223 0.055 0.000 2.591 15 L HA 0.199 4.538 4.340 -0.001 0.000 0.228 15 L C 0.788 177.713 176.870 0.092 0.000 1.133 15 L CA 0.580 55.463 54.840 0.071 0.000 0.880 15 L CB -0.081 42.001 42.059 0.039 0.000 1.033 15 L HN 0.307 nan 8.230 nan 0.000 0.450 16 K N 1.250 121.724 120.400 0.122 0.000 2.318 16 K HA 0.397 4.716 4.320 -0.001 0.000 0.249 16 K C -0.407 176.327 176.600 0.222 0.000 0.942 16 K CA -0.840 55.524 56.287 0.128 0.000 0.808 16 K CB 2.272 34.827 32.500 0.092 0.000 1.189 16 K HN -0.130 nan 8.250 nan 0.000 0.428 17 I N 4.805 125.469 120.570 0.157 0.000 2.845 17 I HA -0.134 4.035 4.170 -0.001 0.000 0.296 17 I C 0.077 176.354 176.117 0.267 0.000 1.216 17 I CA 0.696 62.089 61.300 0.154 0.000 1.438 17 I CB -0.216 37.804 38.000 0.034 0.000 1.342 17 I HN 0.574 nan 8.210 nan 0.000 0.577 18 Y N 4.262 124.661 120.300 0.165 0.000 2.728 18 Y HA 0.636 5.185 4.550 -0.001 0.000 0.330 18 Y C -1.317 174.699 175.900 0.194 0.000 1.234 18 Y CA -1.567 56.629 58.100 0.161 0.000 1.070 18 Y CB 0.977 39.494 38.460 0.094 0.000 1.300 18 Y HN 0.239 nan 8.280 nan 0.000 0.467 19 K N 2.095 122.597 120.400 0.170 0.000 2.206 19 K HA 0.234 4.553 4.320 -0.001 0.000 0.264 19 K C -0.984 175.647 176.600 0.051 0.000 0.967 19 K CA -0.868 55.395 56.287 -0.040 0.000 0.844 19 K CB 1.273 33.712 32.500 -0.101 0.000 1.099 19 K HN 0.798 nan 8.250 nan 0.000 0.441 20 D N 0.660 121.018 120.400 -0.071 0.000 2.356 20 D HA -0.086 4.553 4.640 -0.001 0.000 0.258 20 D C 1.162 177.478 176.300 0.027 0.000 1.279 20 D CA -0.127 53.913 54.000 0.067 0.000 1.016 20 D CB -0.021 40.811 40.800 0.052 0.000 1.107 20 D HN 0.564 nan 8.370 nan 0.000 0.544 21 T N -3.291 111.292 114.554 0.048 0.000 2.929 21 T HA -0.124 4.225 4.350 -0.001 0.000 0.271 21 T C 1.094 175.747 174.700 -0.079 0.000 1.085 21 T CA 0.874 62.977 62.100 0.004 0.000 1.125 21 T CB -0.228 68.662 68.868 0.036 0.000 0.874 21 T HN 0.391 nan 8.240 nan 0.000 0.494 22 E N 0.831 120.934 120.200 -0.161 0.000 2.479 22 E HA 0.245 4.594 4.350 -0.001 0.000 0.193 22 E C 1.550 177.760 176.600 -0.650 0.000 1.049 22 E CA 0.514 56.693 56.400 -0.368 0.000 0.870 22 E CB 0.200 29.645 29.700 -0.424 0.000 0.944 22 E HN 0.746 nan 8.360 nan 0.000 0.492 23 G N 1.136 109.664 108.800 -0.452 0.000 2.141 23 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.242 23 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.242 23 G C -0.119 174.482 174.900 -0.499 0.000 0.982 23 G CA -0.006 44.837 45.100 -0.429 0.000 0.662 23 G HN 0.284 nan 8.290 nan 0.000 0.527 24 Y N -0.560 119.617 120.300 -0.205 0.000 2.361 24 Y HA 0.573 5.122 4.550 -0.001 0.000 0.332 24 Y C 0.993 176.732 175.900 -0.270 0.000 1.101 24 Y CA -1.465 56.480 58.100 -0.257 0.000 1.137 24 Y CB 0.878 39.255 38.460 -0.137 0.000 1.207 24 Y HN 0.168 nan 8.280 nan 0.000 0.463 25 Y N 1.956 122.301 120.300 0.075 0.000 2.717 25 Y HA 0.100 4.649 4.550 -0.001 0.000 0.330 25 Y C 0.538 176.351 175.900 -0.146 0.000 1.217 25 Y CA 0.448 58.510 58.100 -0.063 0.000 1.506 25 Y CB 0.396 38.844 38.460 -0.020 0.000 1.268 25 Y HN 0.558 nan 8.280 nan 0.000 0.561 26 T N 4.535 118.984 114.554 -0.175 0.000 2.841 26 T HA 0.673 5.022 4.350 -0.001 0.000 0.296 26 T C -1.281 173.240 174.700 -0.299 0.000 1.166 26 T CA -0.745 61.178 62.100 -0.295 0.000 1.007 26 T CB 2.132 70.674 68.868 -0.543 0.000 1.253 26 T HN 0.552 nan 8.240 nan 0.000 0.511 27 I N -0.671 119.902 120.570 0.006 0.000 3.149 27 I HA 0.564 4.733 4.170 -0.001 0.000 0.310 27 I C 0.522 176.825 176.117 0.310 0.000 1.343 27 I CA 0.341 61.773 61.300 0.220 0.000 0.955 27 I CB 1.593 39.696 38.000 0.171 0.000 1.309 27 I HN 0.935 nan 8.210 nan 0.000 0.478 28 G N 4.168 113.139 108.800 0.286 0.000 2.556 28 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.283 28 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.283 28 G C -0.152 174.849 174.900 0.169 0.000 1.177 28 G CA 0.314 45.527 45.100 0.189 0.000 0.978 28 G HN 0.740 nan 8.290 nan 0.000 0.554 29 I N 2.710 123.341 120.570 0.102 0.000 2.318 29 I HA 0.470 4.640 4.170 -0.001 0.000 0.285 29 I C 1.412 177.636 176.117 0.177 0.000 1.127 29 I CA 0.756 62.014 61.300 -0.069 0.000 1.243 29 I CB 0.195 37.802 38.000 -0.655 0.000 1.498 29 I HN 1.792 nan 8.210 nan 0.000 0.535 30 G N 2.882 111.858 108.800 0.292 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G C 0.167 175.261 174.900 0.324 0.000 1.025 30 G CA 0.052 45.385 45.100 0.388 0.000 0.769 30 G HN 0.757 nan 8.290 nan 0.000 0.507 31 H N -0.269 118.912 119.070 0.185 0.000 2.911 31 H HA 0.510 5.066 4.556 -0.001 0.000 0.273 31 H C 0.693 176.030 175.328 0.015 0.000 1.157 31 H CA -0.860 55.239 56.048 0.085 0.000 1.402 31 H CB 0.308 30.134 29.762 0.107 0.000 1.463 31 H HN 0.338 nan 8.280 nan 0.000 0.475 32 L N 5.689 126.641 121.223 -0.452 0.000 2.513 32 L HA 0.032 4.371 4.340 -0.001 0.000 0.272 32 L C -0.053 176.574 176.870 -0.405 0.000 1.187 32 L CA 0.550 55.195 54.840 -0.324 0.000 0.895 32 L CB 0.170 42.080 42.059 -0.248 0.000 1.147 32 L HN 0.865 nan 8.230 nan 0.000 0.483 33 L N 3.099 124.232 121.223 -0.150 0.000 2.200 33 L HA 0.230 4.569 4.340 -0.001 0.000 0.200 33 L C 0.845 177.682 176.870 -0.055 0.000 1.072 33 L CA 0.870 55.679 54.840 -0.052 0.000 0.787 33 L CB -0.052 42.040 42.059 0.056 0.000 0.957 33 L HN 0.819 nan 8.230 nan 0.000 0.459 34 T N -2.027 112.501 114.554 -0.044 0.000 2.831 34 T HA 0.173 4.522 4.350 -0.001 0.000 0.333 34 T C -0.631 173.976 174.700 -0.156 0.000 1.684 34 T CA -0.671 61.383 62.100 -0.078 0.000 1.049 34 T CB 1.320 70.190 68.868 0.003 0.000 1.518 34 T HN 0.007 nan 8.240 nan 0.000 0.491 35 K N 1.052 121.266 120.400 -0.310 0.000 2.404 35 K HA 0.215 4.535 4.320 -0.001 0.000 0.194 35 K C 0.878 177.378 176.600 -0.167 0.000 1.023 35 K CA -0.133 55.778 56.287 -0.626 0.000 1.094 35 K CB 0.394 32.383 32.500 -0.851 0.000 0.841 35 K HN 0.434 nan 8.250 nan 0.000 0.523 36 S N 2.183 117.867 115.700 -0.028 0.000 2.562 36 S HA 0.089 4.558 4.470 -0.001 0.000 0.281 36 S C -1.710 172.990 174.600 0.167 0.000 1.333 36 S CA -1.306 56.934 58.200 0.066 0.000 1.052 36 S CB 0.683 63.922 63.200 0.065 0.000 0.884 36 S HN -0.011 nan 8.310 nan 0.000 0.506 37 P HA 0.098 nan 4.420 nan 0.000 0.245 37 P C 0.021 177.492 177.300 0.286 0.000 1.206 37 P CA 0.137 63.334 63.100 0.161 0.000 0.781 37 P CB -0.027 31.730 31.700 0.094 0.000 0.994 38 S N 0.551 116.395 115.700 0.240 0.000 2.439 38 S HA 0.166 4.635 4.470 -0.001 0.000 0.282 38 S C 1.098 175.752 174.600 0.090 0.000 1.170 38 S CA -0.676 57.623 58.200 0.165 0.000 1.054 38 S CB -0.060 63.185 63.200 0.075 0.000 0.956 38 S HN -0.128 nan 8.310 nan 0.000 0.490 39 L N 6.242 127.439 121.223 -0.043 0.000 2.079 39 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 39 L C 1.828 178.539 176.870 -0.264 0.000 1.081 39 L CA 1.973 56.541 54.840 -0.454 0.000 0.752 39 L CB -0.809 41.033 42.059 -0.361 0.000 0.896 39 L HN 0.822 nan 8.230 nan 0.000 0.433 40 N N -0.754 117.877 118.700 -0.115 0.000 2.120 40 N HA -0.190 4.549 4.740 -0.001 0.000 0.188 40 N C 1.876 177.347 175.510 -0.065 0.000 1.024 40 N CA 1.069 54.072 53.050 -0.077 0.000 0.852 40 N CB -0.258 38.206 38.487 -0.037 0.000 1.003 40 N HN 0.524 nan 8.380 nan 0.000 0.424 41 A N 1.242 124.037 122.820 -0.041 0.000 1.908 41 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 41 A C 2.327 179.893 177.584 -0.030 0.000 1.181 41 A CA 1.822 53.849 52.037 -0.016 0.000 0.627 41 A CB -0.940 18.070 19.000 0.018 0.000 0.818 41 A HN 0.365 nan 8.150 nan 0.000 0.445 42 A N -0.194 122.583 122.820 -0.073 0.000 1.902 42 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 42 A C 2.099 179.634 177.584 -0.081 0.000 1.181 42 A CA 1.935 53.922 52.037 -0.085 0.000 0.623 42 A CB -0.450 18.387 19.000 -0.272 0.000 0.818 42 A HN 0.572 nan 8.150 nan 0.000 0.443 43 K N -0.149 120.183 120.400 -0.113 0.000 2.097 43 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 43 K C 2.442 179.022 176.600 -0.034 0.000 1.049 43 K CA 1.387 57.632 56.287 -0.071 0.000 0.933 43 K CB -0.223 32.233 32.500 -0.073 0.000 0.717 43 K HN 0.519 nan 8.250 nan 0.000 0.442 44 S N 1.238 116.920 115.700 -0.030 0.000 2.368 44 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 44 S C 1.866 176.465 174.600 -0.002 0.000 1.030 44 S CA 1.184 59.376 58.200 -0.014 0.000 0.999 44 S CB -0.138 63.055 63.200 -0.012 0.000 0.844 44 S HN 0.176 nan 8.310 nan 0.000 0.459 45 E N 0.904 121.106 120.200 0.004 0.000 2.077 45 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 45 E C 2.093 178.718 176.600 0.041 0.000 0.989 45 E CA 1.051 57.465 56.400 0.025 0.000 0.800 45 E CB -0.685 29.033 29.700 0.031 0.000 0.746 45 E HN 0.529 nan 8.360 nan 0.000 0.452 46 L N 1.950 123.193 121.223 0.033 0.000 2.017 46 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 46 L C 1.538 178.417 176.870 0.014 0.000 1.073 46 L CA 1.973 56.834 54.840 0.035 0.000 0.745 46 L CB -0.577 41.496 42.059 0.024 0.000 0.894 46 L HN -0.096 nan 8.230 nan 0.000 0.432 47 D N -0.333 120.071 120.400 0.006 0.000 2.117 47 D HA -0.229 4.410 4.640 -0.001 0.000 0.197 47 D C 2.147 178.448 176.300 0.002 0.000 0.987 47 D CA 1.545 55.546 54.000 0.001 0.000 0.829 47 D CB -0.127 40.672 40.800 -0.003 0.000 0.961 47 D HN 0.428 nan 8.370 nan 0.000 0.460 48 K N 0.608 121.013 120.400 0.007 0.000 2.057 48 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 48 K C 1.995 178.600 176.600 0.008 0.000 1.049 48 K CA 1.304 57.596 56.287 0.008 0.000 0.931 48 K CB -0.054 32.453 32.500 0.012 0.000 0.714 48 K HN 0.031 nan 8.250 nan 0.000 0.440 49 A N 1.246 124.074 122.820 0.014 0.000 1.902 49 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 49 A C 1.981 179.547 177.584 -0.030 0.000 1.181 49 A CA 1.282 53.317 52.037 -0.004 0.000 0.623 49 A CB -0.342 18.654 19.000 -0.007 0.000 0.818 49 A HN 0.327 nan 8.150 nan 0.000 0.443 50 I N -1.494 119.062 120.570 -0.023 0.000 3.030 50 I HA 0.092 4.261 4.170 -0.001 0.000 0.270 50 I C 1.811 177.921 176.117 -0.011 0.000 1.211 50 I CA 1.355 62.642 61.300 -0.022 0.000 1.479 50 I CB -1.268 36.723 38.000 -0.015 0.000 1.105 50 I HN 0.544 nan 8.210 nan 0.000 0.447 51 G N 2.645 111.441 108.800 -0.006 0.000 2.132 51 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.228 51 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.228 51 G C 0.382 175.280 174.900 -0.003 0.000 1.000 51 G CA 0.395 45.493 45.100 -0.004 0.000 0.693 51 G HN 0.577 nan 8.290 nan 0.000 0.515 52 R N -1.364 119.135 120.500 -0.003 0.000 2.716 52 R HA 0.437 4.776 4.340 -0.001 0.000 0.271 52 R C -1.025 175.273 176.300 -0.002 0.000 1.028 52 R CA -0.721 55.378 56.100 -0.002 0.000 0.883 52 R CB 0.331 30.630 30.300 -0.001 0.000 1.250 52 R HN 0.101 nan 8.270 nan 0.000 0.465 53 N N 0.800 119.498 118.700 -0.002 0.000 2.415 53 N HA 0.000 4.740 4.740 -0.001 0.000 0.250 53 N C 0.553 176.062 175.510 -0.002 0.000 1.127 53 N CA 0.088 53.136 53.050 -0.003 0.000 0.945 53 N CB 0.869 39.354 38.487 -0.003 0.000 1.196 53 N HN 0.679 nan 8.380 nan 0.000 0.499 54 T N 0.611 115.164 114.554 -0.003 0.000 3.040 54 T HA 0.023 4.372 4.350 -0.001 0.000 0.252 54 T C 0.817 175.516 174.700 -0.002 0.000 1.064 54 T CA 0.044 62.144 62.100 -0.000 0.000 1.110 54 T CB -0.071 68.799 68.868 0.003 0.000 0.921 54 T HN 0.591 nan 8.240 nan 0.000 0.480 55 N N 1.027 119.722 118.700 -0.007 0.000 2.756 55 N HA -0.127 4.612 4.740 -0.001 0.000 0.248 55 N C 0.877 176.383 175.510 -0.007 0.000 1.062 55 N CA 1.312 54.356 53.050 -0.010 0.000 0.696 55 N CB -1.613 36.870 38.487 -0.006 0.000 0.946 55 N HN 1.087 nan 8.380 nan 0.000 0.548 56 G N -2.201 106.594 108.800 -0.009 0.000 2.180 56 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.263 56 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.263 56 G C 0.004 174.918 174.900 0.024 0.000 0.989 56 G CA 0.681 45.781 45.100 -0.001 0.000 0.692 56 G HN 0.871 nan 8.290 nan 0.000 0.526 57 V N 1.580 121.508 119.914 0.023 0.000 2.588 57 V HA 0.765 4.884 4.120 -0.001 0.000 0.304 57 V C 0.459 176.570 176.094 0.028 0.000 1.042 57 V CA -0.462 61.857 62.300 0.031 0.000 0.877 57 V CB 1.877 33.715 31.823 0.024 0.000 0.996 57 V HN 0.647 nan 8.190 nan 0.000 0.425 58 I N 1.064 121.656 120.570 0.036 0.000 3.108 58 I HA 0.868 5.037 4.170 -0.001 0.000 0.312 58 I C 0.282 176.415 176.117 0.027 0.000 1.095 58 I CA -0.625 60.692 61.300 0.028 0.000 1.000 58 I CB 2.543 40.561 38.000 0.030 0.000 1.229 58 I HN 0.648 nan 8.210 nan 0.000 0.454 59 T N -0.839 113.727 114.554 0.021 0.000 2.847 59 T HA 0.284 4.634 4.350 -0.001 0.000 0.279 59 T C 0.784 175.498 174.700 0.024 0.000 0.984 59 T CA -0.420 61.691 62.100 0.019 0.000 0.988 59 T CB 1.700 70.576 68.868 0.013 0.000 1.040 59 T HN 0.892 nan 8.240 nan 0.000 0.528 60 K N 0.029 120.441 120.400 0.020 0.000 2.057 60 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 60 K C 1.556 178.174 176.600 0.031 0.000 1.049 60 K CA 1.734 58.035 56.287 0.023 0.000 0.931 60 K CB -0.345 32.164 32.500 0.015 0.000 0.714 60 K HN 0.614 nan 8.250 nan 0.000 0.440 61 D N 0.649 121.064 120.400 0.024 0.000 2.117 61 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 61 D C 1.651 177.971 176.300 0.032 0.000 0.987 61 D CA 1.234 55.249 54.000 0.025 0.000 0.829 61 D CB 0.023 40.831 40.800 0.014 0.000 0.961 61 D HN 0.326 nan 8.370 nan 0.000 0.460 62 E N 0.177 120.393 120.200 0.026 0.000 2.077 62 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 62 E C 2.086 178.707 176.600 0.035 0.000 0.989 62 E CA 0.979 57.392 56.400 0.022 0.000 0.800 62 E CB -0.074 29.634 29.700 0.013 0.000 0.746 62 E HN 0.216 nan 8.360 nan 0.000 0.452 63 A N 1.423 124.274 122.820 0.051 0.000 1.883 63 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 63 A C 1.929 179.595 177.584 0.138 0.000 1.186 63 A CA 1.670 53.753 52.037 0.077 0.000 0.624 63 A CB -0.469 18.572 19.000 0.068 0.000 0.822 63 A HN 0.178 nan 8.150 nan 0.000 0.444 64 E N -0.627 119.654 120.200 0.136 0.000 2.110 64 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 64 E C 2.087 178.806 176.600 0.199 0.000 0.988 64 E CA 1.323 57.849 56.400 0.211 0.000 0.804 64 E CB -0.113 29.670 29.700 0.138 0.000 0.745 64 E HN 0.671 nan 8.360 nan 0.000 0.458 65 K N 0.999 121.466 120.400 0.111 0.000 2.026 65 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 65 K C 2.071 178.726 176.600 0.091 0.000 1.048 65 K CA 0.978 57.311 56.287 0.077 0.000 0.929 65 K CB -0.024 32.497 32.500 0.034 0.000 0.713 65 K HN 0.077 nan 8.250 nan 0.000 0.439 66 L N 0.168 121.433 121.223 0.069 0.000 2.131 66 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 66 L C 2.411 179.424 176.870 0.239 0.000 1.092 66 L CA 0.697 55.552 54.840 0.024 0.000 0.759 66 L CB -0.511 41.421 42.059 -0.212 0.000 0.903 66 L HN 0.200 nan 8.230 nan 0.000 0.435 67 F N 1.503 121.549 119.950 0.160 0.000 2.102 67 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 67 F C 2.135 178.134 175.800 0.331 0.000 1.105 67 F CA 1.626 59.797 58.000 0.286 0.000 1.239 67 F CB -0.692 38.466 39.000 0.263 0.000 0.991 67 F HN 0.098 nan 8.300 nan 0.000 0.474 68 N N -0.256 118.581 118.700 0.228 0.000 2.069 68 N HA -0.251 4.488 4.740 -0.001 0.000 0.191 68 N C 1.826 177.413 175.510 0.128 0.000 1.031 68 N CA 1.652 54.808 53.050 0.176 0.000 0.852 68 N CB -0.246 38.303 38.487 0.103 0.000 1.018 68 N HN 0.447 nan 8.380 nan 0.000 0.423 69 Q N 0.341 120.212 119.800 0.117 0.000 2.096 69 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 69 Q C 1.128 177.185 176.000 0.094 0.000 0.982 69 Q CA 1.234 57.089 55.803 0.087 0.000 0.850 69 Q CB 0.005 28.783 28.738 0.068 0.000 0.901 69 Q HN 0.421 nan 8.270 nan 0.000 0.422 70 D N -0.177 120.318 120.400 0.159 0.000 2.144 70 D HA -0.111 4.529 4.640 -0.001 0.000 0.200 70 D C 1.980 178.372 176.300 0.153 0.000 0.978 70 D CA 0.854 54.943 54.000 0.149 0.000 0.833 70 D CB -0.125 40.806 40.800 0.219 0.000 0.961 70 D HN 0.056 nan 8.370 nan 0.000 0.470 71 V N 1.082 121.062 119.914 0.109 0.000 2.307 71 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 71 V C 2.140 178.199 176.094 -0.058 0.000 1.045 71 V CA 1.703 63.954 62.300 -0.082 0.000 1.024 71 V CB -0.421 31.005 31.823 -0.661 0.000 0.651 71 V HN 0.067 nan 8.190 nan 0.000 0.449 72 D N 0.415 120.809 120.400 -0.010 0.000 2.104 72 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 72 D C 2.155 178.450 176.300 -0.009 0.000 0.994 72 D CA 1.724 55.727 54.000 0.006 0.000 0.830 72 D CB -0.212 40.612 40.800 0.039 0.000 0.959 72 D HN 0.358 nan 8.370 nan 0.000 0.452 73 A N 0.399 123.219 122.820 0.001 0.000 1.940 73 A HA -0.036 4.284 4.320 -0.001 0.000 0.219 73 A C 2.346 179.911 177.584 -0.032 0.000 1.176 73 A CA 2.427 54.454 52.037 -0.015 0.000 0.631 73 A CB -0.980 18.012 19.000 -0.013 0.000 0.814 73 A HN 0.321 nan 8.150 nan 0.000 0.446 74 A N -0.568 122.242 122.820 -0.016 0.000 1.877 74 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 74 A C 2.231 179.772 177.584 -0.072 0.000 1.186 74 A CA 1.791 53.818 52.037 -0.017 0.000 0.620 74 A CB -1.005 18.042 19.000 0.079 0.000 0.822 74 A HN 0.414 nan 8.150 nan 0.000 0.443 75 V N 0.109 119.971 119.914 -0.086 0.000 2.332 75 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 75 V C 2.633 178.626 176.094 -0.169 0.000 1.055 75 V CA 2.364 64.567 62.300 -0.161 0.000 1.038 75 V CB -0.892 30.866 31.823 -0.108 0.000 0.651 75 V HN 0.536 nan 8.190 nan 0.000 0.450 76 R N 0.248 120.689 120.500 -0.097 0.000 2.096 76 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 76 R C 2.450 178.699 176.300 -0.085 0.000 1.127 76 R CA 1.429 57.481 56.100 -0.080 0.000 0.968 76 R CB -0.779 29.494 30.300 -0.045 0.000 0.861 76 R HN 0.595 nan 8.270 nan 0.000 0.440 77 G N 0.133 108.883 108.800 -0.083 0.000 2.408 77 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.217 77 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.217 77 G C 1.437 176.281 174.900 -0.094 0.000 1.150 77 G CA 0.425 45.481 45.100 -0.073 0.000 0.776 77 G HN 0.121 nan 8.290 nan 0.000 0.542 78 V N 0.988 120.813 119.914 -0.149 0.000 2.343 78 V HA -0.098 4.021 4.120 -0.001 0.000 0.247 78 V C 2.842 178.826 176.094 -0.184 0.000 1.051 78 V CA 1.398 63.581 62.300 -0.194 0.000 1.036 78 V CB -0.319 31.283 31.823 -0.368 0.000 0.654 78 V HN 0.350 nan 8.190 nan 0.000 0.451 79 L N -0.866 120.234 121.223 -0.206 0.000 2.376 79 L HA -0.056 4.283 4.340 -0.001 0.000 0.219 79 L C 2.490 179.324 176.870 -0.061 0.000 1.133 79 L CA 1.179 55.942 54.840 -0.129 0.000 0.816 79 L CB -0.432 41.556 42.059 -0.120 0.000 0.933 79 L HN 0.178 nan 8.230 nan 0.000 0.449 80 R N -0.586 119.879 120.500 -0.059 0.000 2.290 80 R HA 0.076 4.415 4.340 -0.001 0.000 0.197 80 R C 0.656 176.941 176.300 -0.026 0.000 0.913 80 R CA -0.125 55.954 56.100 -0.035 0.000 1.040 80 R CB 0.275 30.553 30.300 -0.036 0.000 0.992 80 R HN 0.243 nan 8.270 nan 0.000 0.500 81 N N 0.274 118.956 118.700 -0.030 0.000 2.434 81 N HA 0.067 4.806 4.740 -0.001 0.000 0.272 81 N C 0.300 175.807 175.510 -0.004 0.000 1.040 81 N CA 0.122 53.162 53.050 -0.017 0.000 0.956 81 N CB 1.825 40.300 38.487 -0.020 0.000 1.108 81 N HN 0.038 nan 8.380 nan 0.000 0.481 82 A N 4.335 127.156 122.820 0.001 0.000 2.067 82 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 82 A C 1.874 179.466 177.584 0.014 0.000 1.158 82 A CA 1.207 53.248 52.037 0.007 0.000 0.661 82 A CB 0.019 19.022 19.000 0.006 0.000 0.801 82 A HN 0.774 nan 8.150 nan 0.000 0.452 83 K N -0.536 119.872 120.400 0.014 0.000 2.137 83 K HA 0.183 4.503 4.320 -0.001 0.000 0.202 83 K C 1.621 178.239 176.600 0.030 0.000 1.052 83 K CA 0.908 57.207 56.287 0.020 0.000 0.961 83 K CB -0.168 32.344 32.500 0.021 0.000 0.741 83 K HN 0.436 nan 8.250 nan 0.000 0.452 84 L N 0.864 122.103 121.223 0.027 0.000 2.162 84 L HA 0.004 4.343 4.340 -0.001 0.000 0.205 84 L C 2.469 179.385 176.870 0.078 0.000 1.086 84 L CA 0.748 55.615 54.840 0.044 0.000 0.778 84 L CB -0.330 41.740 42.059 0.018 0.000 0.928 84 L HN 0.068 nan 8.230 nan 0.000 0.446 85 K N 0.857 121.288 120.400 0.050 0.000 2.044 85 K HA -0.173 4.146 4.320 -0.001 0.000 0.210 85 K C -0.542 176.137 176.600 0.131 0.000 1.049 85 K CA 1.818 58.154 56.287 0.081 0.000 0.927 85 K CB -0.846 31.679 32.500 0.041 0.000 0.713 85 K HN 0.155 nan 8.250 nan 0.000 0.443 86 P HA -0.141 nan 4.420 nan 0.000 0.216 86 P C 1.421 178.775 177.300 0.090 0.000 1.150 86 P CA 1.110 64.256 63.100 0.076 0.000 0.837 86 P CB -0.028 31.700 31.700 0.046 0.000 0.786 87 V N -1.090 118.885 119.914 0.101 0.000 2.307 87 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 87 V C 2.530 178.708 176.094 0.140 0.000 1.045 87 V CA 1.655 64.016 62.300 0.102 0.000 1.024 87 V CB -1.545 30.332 31.823 0.090 0.000 0.651 87 V HN -0.016 nan 8.190 nan 0.000 0.449 88 Y N 1.474 121.806 120.300 0.054 0.000 2.128 88 Y HA -0.297 4.251 4.550 -0.003 0.000 0.284 88 Y C 2.432 178.364 175.900 0.054 0.000 1.154 88 Y CA 2.210 60.346 58.100 0.060 0.000 1.149 88 Y CB -0.245 38.240 38.460 0.042 0.000 0.976 88 Y HN 0.292 nan 8.280 nan 0.000 0.505 89 D N -0.781 119.720 120.400 0.167 0.000 2.218 89 D HA -0.163 4.476 4.640 -0.001 0.000 0.204 89 D C 2.352 178.654 176.300 0.004 0.000 0.976 89 D CA 1.542 55.585 54.000 0.071 0.000 0.853 89 D CB -0.422 40.442 40.800 0.106 0.000 0.939 89 D HN 0.477 nan 8.370 nan 0.000 0.481 90 S N -0.616 115.099 115.700 0.025 0.000 2.522 90 S HA 0.011 4.480 4.470 -0.001 0.000 0.227 90 S C 0.965 175.589 174.600 0.041 0.000 0.986 90 S CA -0.112 58.107 58.200 0.032 0.000 0.929 90 S CB -0.142 63.085 63.200 0.045 0.000 0.769 90 S HN 0.085 nan 8.310 nan 0.000 0.529 91 L N 2.830 124.048 121.223 -0.008 0.000 2.399 91 L HA 0.395 4.735 4.340 -0.001 0.000 0.265 91 L C 0.534 177.353 176.870 -0.085 0.000 1.089 91 L CA -0.994 53.846 54.840 0.001 0.000 0.802 91 L CB 0.570 42.616 42.059 -0.022 0.000 1.180 91 L HN 0.368 nan 8.230 nan 0.000 0.454 92 D N 1.070 121.429 120.400 -0.069 0.000 2.371 92 D HA 0.072 4.711 4.640 -0.001 0.000 0.242 92 D C 0.787 176.988 176.300 -0.165 0.000 1.218 92 D CA -0.113 53.824 54.000 -0.106 0.000 0.945 92 D CB 1.437 42.168 40.800 -0.114 0.000 1.137 92 D HN 0.581 nan 8.370 nan 0.000 0.464 93 A N 0.963 123.702 122.820 -0.135 0.000 1.940 93 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 93 A C 2.370 179.853 177.584 -0.168 0.000 1.176 93 A CA 1.630 53.595 52.037 -0.119 0.000 0.631 93 A CB -0.895 18.085 19.000 -0.033 0.000 0.814 93 A HN 0.458 nan 8.150 nan 0.000 0.446 94 V N 0.036 119.781 119.914 -0.282 0.000 2.270 94 V HA -0.269 3.851 4.120 -0.001 0.000 0.245 94 V C 2.618 178.381 176.094 -0.551 0.000 1.043 94 V CA 2.226 64.182 62.300 -0.574 0.000 1.014 94 V CB -0.843 30.504 31.823 -0.794 0.000 0.645 94 V HN 0.539 nan 8.190 nan 0.000 0.447 95 R N -0.276 119.972 120.500 -0.420 0.000 2.096 95 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 95 R C 2.520 178.699 176.300 -0.202 0.000 1.127 95 R CA 1.288 57.186 56.100 -0.336 0.000 0.968 95 R CB -0.385 29.804 30.300 -0.185 0.000 0.861 95 R HN 0.465 nan 8.270 nan 0.000 0.440 96 R N 0.466 120.852 120.500 -0.189 0.000 2.091 96 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 96 R C 2.364 178.675 176.300 0.018 0.000 1.136 96 R CA 1.502 57.511 56.100 -0.150 0.000 0.959 96 R CB -0.367 29.706 30.300 -0.379 0.000 0.856 96 R HN 0.222 nan 8.270 nan 0.000 0.437 97 A N 0.981 123.759 122.820 -0.071 0.000 1.902 97 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 97 A C 2.336 179.851 177.584 -0.115 0.000 1.181 97 A CA 1.726 53.750 52.037 -0.021 0.000 0.623 97 A CB -0.624 18.432 19.000 0.093 0.000 0.818 97 A HN 0.426 nan 8.150 nan 0.000 0.443 98 A N -0.447 122.169 122.820 -0.339 0.000 1.933 98 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 98 A C 2.206 179.636 177.584 -0.256 0.000 1.175 98 A CA 1.523 53.240 52.037 -0.533 0.000 0.628 98 A CB -0.566 17.621 19.000 -1.355 0.000 0.814 98 A HN 0.659 nan 8.150 nan 0.000 0.444 99 L N -0.645 120.590 121.223 0.020 0.000 2.093 99 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 99 L C 2.282 179.233 176.870 0.135 0.000 1.085 99 L CA 1.331 56.347 54.840 0.294 0.000 0.755 99 L CB -0.231 42.065 42.059 0.396 0.000 0.904 99 L HN 0.410 nan 8.230 nan 0.000 0.435 100 I N 0.218 120.856 120.570 0.114 0.000 2.226 100 I HA -0.333 3.836 4.170 -0.001 0.000 0.245 100 I C 2.422 178.576 176.117 0.061 0.000 1.100 100 I CA 1.353 62.693 61.300 0.068 0.000 1.374 100 I CB -0.680 37.347 38.000 0.045 0.000 1.057 100 I HN 0.435 nan 8.210 nan 0.000 0.413 101 N N 1.313 120.028 118.700 0.026 0.000 2.036 101 N HA -0.236 4.503 4.740 -0.001 0.000 0.195 101 N C 1.972 177.543 175.510 0.100 0.000 1.037 101 N CA 1.960 55.036 53.050 0.043 0.000 0.855 101 N CB -0.156 38.352 38.487 0.035 0.000 1.033 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N 0.021 119.639 119.600 0.030 0.000 2.108 102 M HA -0.154 4.325 4.480 -0.001 0.000 0.261 102 M C 2.255 178.509 176.300 -0.077 0.000 1.066 102 M CA 1.176 56.401 55.300 -0.125 0.000 1.107 102 M CB -0.206 32.214 32.600 -0.302 0.000 1.356 102 M HN -0.025 nan 8.290 nan 0.000 0.406 103 V N -0.274 119.634 119.914 -0.010 0.000 2.407 103 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 103 V C 2.070 178.213 176.094 0.081 0.000 1.055 103 V CA 1.797 64.102 62.300 0.007 0.000 1.049 103 V CB -0.713 31.111 31.823 0.003 0.000 0.662 103 V HN 0.374 nan 8.190 nan 0.000 0.455 104 F N 0.541 120.480 119.950 -0.018 0.000 2.134 104 F HA -0.231 4.295 4.527 -0.002 0.000 0.299 104 F C 2.568 178.390 175.800 0.036 0.000 1.097 104 F CA 2.337 60.348 58.000 0.019 0.000 1.264 104 F CB -0.157 38.873 39.000 0.051 0.000 1.001 104 F HN 0.135 nan 8.300 nan 0.000 0.479 105 Q N -0.342 119.658 119.800 0.334 0.000 2.049 105 Q HA -0.154 4.185 4.340 -0.001 0.000 0.198 105 Q C 1.774 177.844 176.000 0.117 0.000 0.971 105 Q CA 1.758 57.714 55.803 0.255 0.000 0.833 105 Q CB -0.011 28.896 28.738 0.283 0.000 0.896 105 Q HN 0.478 nan 8.270 nan 0.000 0.434 106 M N -0.827 118.795 119.600 0.036 0.000 2.308 106 M HA 0.270 4.749 4.480 -0.001 0.000 0.269 106 M C 0.384 176.682 176.300 -0.004 0.000 1.040 106 M CA 0.403 55.711 55.300 0.014 0.000 1.024 106 M CB 1.757 34.332 32.600 -0.042 0.000 1.465 106 M HN 0.273 nan 8.290 nan 0.000 0.517 107 G N 1.554 110.339 108.800 -0.026 0.000 2.733 107 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.686 107 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.686 107 G C 0.119 175.003 174.900 -0.028 0.000 1.373 107 G CA 0.001 45.078 45.100 -0.038 0.000 0.838 107 G HN 0.470 nan 8.290 nan 0.000 0.588 108 E N -0.410 119.771 120.200 -0.031 0.000 2.048 108 E HA -0.214 4.135 4.350 -0.001 0.000 0.202 108 E C 2.519 179.115 176.600 -0.007 0.000 1.021 108 E CA 2.455 58.840 56.400 -0.025 0.000 0.825 108 E CB -0.310 29.371 29.700 -0.032 0.000 0.756 108 E HN 0.640 nan 8.360 nan 0.000 0.454 109 T N -0.168 114.384 114.554 -0.004 0.000 2.684 109 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 109 T C 1.641 176.363 174.700 0.037 0.000 1.036 109 T CA 1.367 63.474 62.100 0.010 0.000 1.148 109 T CB -0.719 68.150 68.868 0.002 0.000 0.863 109 T HN 0.465 nan 8.240 nan 0.000 0.436 110 G N 0.921 109.747 108.800 0.044 0.000 2.459 110 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 110 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 110 G C 1.698 176.709 174.900 0.185 0.000 1.183 110 G CA 1.045 46.204 45.100 0.099 0.000 0.776 110 G HN 0.453 nan 8.290 nan 0.000 0.552 111 V N 1.590 121.548 119.914 0.073 0.000 2.427 111 V HA -0.068 4.051 4.120 -0.001 0.000 0.248 111 V C 3.279 179.450 176.094 0.128 0.000 1.051 111 V CA 1.722 64.035 62.300 0.022 0.000 1.048 111 V CB -0.788 30.961 31.823 -0.125 0.000 0.666 111 V HN 0.470 nan 8.190 nan 0.000 0.456 112 A N 0.703 123.571 122.820 0.080 0.000 2.076 112 A HA -0.070 4.249 4.320 -0.001 0.000 0.220 112 A C 2.247 179.886 177.584 0.091 0.000 1.160 112 A CA 1.653 53.730 52.037 0.067 0.000 0.653 112 A CB -0.831 18.189 19.000 0.032 0.000 0.801 112 A HN 0.559 nan 8.150 nan 0.000 0.455 113 G N -2.171 106.705 108.800 0.126 0.000 2.813 113 G HA2 0.123 4.082 3.960 -0.001 0.000 0.209 113 G HA3 0.123 4.082 3.960 -0.001 0.000 0.209 113 G C 0.496 175.422 174.900 0.043 0.000 1.150 113 G CA -0.129 45.009 45.100 0.064 0.000 0.785 113 G HN 0.436 nan 8.290 nan 0.000 0.535 114 F N 2.321 122.251 119.950 -0.033 0.000 2.783 114 F HA 0.143 4.668 4.527 -0.003 0.000 0.338 114 F C 2.089 177.869 175.800 -0.033 0.000 1.178 114 F CA -0.276 57.705 58.000 -0.032 0.000 1.343 114 F CB -0.253 38.712 39.000 -0.057 0.000 1.496 114 F HN -0.027 nan 8.300 nan 0.000 0.583 115 T N -0.638 113.956 114.554 0.067 0.000 2.620 115 T HA -0.306 4.043 4.350 -0.001 0.000 0.267 115 T C 1.967 176.684 174.700 0.028 0.000 1.044 115 T CA 1.913 64.034 62.100 0.036 0.000 1.161 115 T CB -0.144 68.727 68.868 0.005 0.000 0.862 115 T HN 0.378 nan 8.240 nan 0.000 0.438 116 N N 0.724 119.434 118.700 0.017 0.000 2.142 116 N HA -0.005 4.734 4.740 -0.001 0.000 0.186 116 N C 2.249 177.771 175.510 0.020 0.000 1.023 116 N CA 0.986 54.041 53.050 0.009 0.000 0.852 116 N CB -0.573 37.912 38.487 -0.002 0.000 0.998 116 N HN 0.275 nan 8.380 nan 0.000 0.424 117 S N 1.233 116.971 115.700 0.064 0.000 2.368 117 S HA 0.052 4.521 4.470 -0.001 0.000 0.225 117 S C 2.125 176.713 174.600 -0.020 0.000 1.030 117 S CA 0.530 58.760 58.200 0.050 0.000 0.999 117 S CB -0.198 63.088 63.200 0.143 0.000 0.844 117 S HN 0.233 nan 8.310 nan 0.000 0.459 118 L N 1.030 122.256 121.223 0.005 0.000 2.042 118 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 118 L C 2.750 179.603 176.870 -0.029 0.000 1.076 118 L CA 1.461 56.288 54.840 -0.022 0.000 0.749 118 L CB -0.503 41.566 42.059 0.015 0.000 0.893 118 L HN 0.280 nan 8.230 nan 0.000 0.432 119 R N 0.286 120.774 120.500 -0.021 0.000 2.081 119 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 119 R C 2.326 178.586 176.300 -0.065 0.000 1.131 119 R CA 1.588 57.667 56.100 -0.035 0.000 0.960 119 R CB -0.165 30.118 30.300 -0.028 0.000 0.856 119 R HN 0.273 nan 8.270 nan 0.000 0.436 120 M N 0.467 120.027 119.600 -0.067 0.000 2.159 120 M HA -0.165 4.315 4.480 -0.001 0.000 0.263 120 M C 2.212 178.418 176.300 -0.157 0.000 1.063 120 M CA 1.512 56.750 55.300 -0.103 0.000 1.110 120 M CB -0.142 32.416 32.600 -0.071 0.000 1.374 120 M HN 0.184 nan 8.290 nan 0.000 0.411 121 L N -0.577 120.582 121.223 -0.106 0.000 2.017 121 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 121 L C 2.580 179.388 176.870 -0.104 0.000 1.073 121 L CA 1.465 56.267 54.840 -0.063 0.000 0.745 121 L CB -0.657 41.374 42.059 -0.046 0.000 0.894 121 L HN 0.363 nan 8.230 nan 0.000 0.432 122 Q N -0.222 119.535 119.800 -0.073 0.000 2.170 122 Q HA -0.234 4.106 4.340 -0.001 0.000 0.203 122 Q C 2.067 177.987 176.000 -0.133 0.000 0.976 122 Q CA 1.339 57.106 55.803 -0.060 0.000 0.858 122 Q CB 0.124 28.840 28.738 -0.037 0.000 0.907 122 Q HN 0.511 nan 8.270 nan 0.000 0.433 123 Q N -0.157 119.531 119.800 -0.186 0.000 2.472 123 Q HA -0.008 4.331 4.340 -0.001 0.000 0.208 123 Q C -0.393 175.381 176.000 -0.377 0.000 0.958 123 Q CA 0.325 55.997 55.803 -0.219 0.000 0.932 123 Q CB 0.411 29.043 28.738 -0.178 0.000 1.007 123 Q HN 0.171 nan 8.270 nan 0.000 0.508 124 K N 0.247 120.263 120.400 -0.641 0.000 3.129 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.273 124 K C -0.709 175.119 176.600 -1.286 0.000 1.123 124 K CA 0.521 56.002 56.287 -1.343 0.000 0.800 124 K CB -1.362 30.646 32.500 -0.820 0.000 1.238 124 K HN 0.267 nan 8.250 nan 0.000 0.492 125 R N 0.360 120.394 120.500 -0.777 0.000 3.570 125 R HA 0.098 4.437 4.340 -0.001 0.000 0.233 125 R C 0.776 176.930 176.300 -0.242 0.000 1.492 125 R CA -0.347 55.499 56.100 -0.422 0.000 1.504 125 R CB -0.169 29.993 30.300 -0.231 0.000 1.314 125 R HN 0.272 nan 8.270 nan 0.000 0.687 126 W N 0.867 122.171 121.300 0.007 0.000 2.301 126 W HA -0.248 4.412 4.660 0.000 0.000 0.325 126 W C 1.308 177.843 176.519 0.028 0.000 1.250 126 W CA 0.693 58.053 57.345 0.024 0.000 1.261 126 W CB -0.138 29.343 29.460 0.035 0.000 1.157 126 W HN 0.367 nan 8.180 nan 0.000 0.473 127 D N 0.034 120.566 120.400 0.220 0.000 2.117 127 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 127 D C 1.826 178.178 176.300 0.087 0.000 0.987 127 D CA 1.598 55.679 54.000 0.135 0.000 0.829 127 D CB -0.611 40.245 40.800 0.094 0.000 0.961 127 D HN 0.315 nan 8.370 nan 0.000 0.460 128 E N 0.470 120.699 120.200 0.049 0.000 2.106 128 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 128 E C 2.106 178.726 176.600 0.032 0.000 0.984 128 E CA 0.911 57.323 56.400 0.021 0.000 0.806 128 E CB -0.070 29.621 29.700 -0.015 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.458 129 A N 1.674 124.522 122.820 0.047 0.000 1.902 129 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 129 A C 2.425 180.062 177.584 0.087 0.000 1.181 129 A CA 1.729 53.795 52.037 0.050 0.000 0.623 129 A CB -0.697 18.340 19.000 0.061 0.000 0.818 129 A HN 0.294 nan 8.150 nan 0.000 0.443 130 A N -0.624 122.274 122.820 0.130 0.000 1.908 130 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 130 A C 2.246 179.878 177.584 0.080 0.000 1.181 130 A CA 1.875 53.998 52.037 0.143 0.000 0.627 130 A CB -0.958 18.133 19.000 0.151 0.000 0.818 130 A HN 0.401 nan 8.150 nan 0.000 0.445 131 V N 0.458 120.399 119.914 0.046 0.000 2.343 131 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 131 V C 2.388 178.479 176.094 -0.004 0.000 1.051 131 V CA 2.373 64.672 62.300 -0.002 0.000 1.036 131 V CB -1.041 30.782 31.823 0.000 0.000 0.654 131 V HN 0.770 nan 8.190 nan 0.000 0.451 132 N N -0.148 118.572 118.700 0.033 0.000 2.188 132 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 132 N C 1.718 177.300 175.510 0.121 0.000 1.018 132 N CA 1.112 54.193 53.050 0.051 0.000 0.858 132 N CB -0.204 38.312 38.487 0.049 0.000 0.989 132 N HN 0.410 nan 8.380 nan 0.000 0.426 133 L N -0.150 121.178 121.223 0.174 0.000 2.079 133 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 133 L C 2.224 179.303 176.870 0.349 0.000 1.081 133 L CA 1.177 56.229 54.840 0.354 0.000 0.752 133 L CB -0.470 41.816 42.059 0.377 0.000 0.896 133 L HN 0.263 nan 8.230 nan 0.000 0.433 134 A N -0.454 122.390 122.820 0.040 0.000 2.172 134 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 134 A C 1.267 178.693 177.584 -0.264 0.000 1.154 134 A CA 0.791 52.586 52.037 -0.402 0.000 0.701 134 A CB -0.299 18.211 19.000 -0.817 0.000 0.789 134 A HN 0.289 nan 8.150 nan 0.000 0.465 135 K N 1.707 122.089 120.400 -0.030 0.000 2.518 135 K HA 0.261 4.580 4.320 -0.001 0.000 0.244 135 K C -0.599 176.059 176.600 0.096 0.000 1.232 135 K CA 0.221 56.514 56.287 0.010 0.000 1.189 135 K CB -0.090 32.407 32.500 -0.004 0.000 1.737 135 K HN 0.486 nan 8.250 nan 0.000 0.333 136 S N -1.197 114.622 115.700 0.197 0.000 2.565 136 S HA 0.284 4.753 4.470 -0.001 0.000 0.269 136 S C 0.524 175.301 174.600 0.294 0.000 1.153 136 S CA -1.174 57.179 58.200 0.255 0.000 0.835 136 S CB 1.971 65.495 63.200 0.539 0.000 1.122 136 S HN 0.466 nan 8.310 nan 0.000 0.462 137 R N -0.141 120.504 120.500 0.243 0.000 2.091 137 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 137 R C 1.916 178.407 176.300 0.318 0.000 1.136 137 R CA 2.157 58.392 56.100 0.224 0.000 0.959 137 R CB -0.530 29.878 30.300 0.179 0.000 0.856 137 R HN 0.791 nan 8.270 nan 0.000 0.437 138 W N 0.699 122.141 121.300 0.237 0.000 2.302 138 W HA -0.335 4.325 4.660 -0.000 0.000 0.320 138 W C 1.896 178.539 176.519 0.207 0.000 1.241 138 W CA 2.078 59.567 57.345 0.241 0.000 1.264 138 W CB -1.053 28.614 29.460 0.346 0.000 1.154 138 W HN 0.232 nan 8.180 nan 0.000 0.483 139 Y N 1.593 121.876 120.300 -0.029 0.000 2.181 139 Y HA -0.251 4.298 4.550 -0.001 0.000 0.288 139 Y C 2.224 178.034 175.900 -0.150 0.000 1.146 139 Y CA 2.761 60.677 58.100 -0.307 0.000 1.164 139 Y CB -0.993 37.404 38.460 -0.105 0.000 0.982 139 Y HN 0.030 nan 8.280 nan 0.000 0.515 140 N N -0.496 118.271 118.700 0.111 0.000 2.120 140 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 140 N C 1.681 177.153 175.510 -0.064 0.000 1.024 140 N CA 1.541 54.609 53.050 0.031 0.000 0.852 140 N CB -0.131 38.421 38.487 0.109 0.000 1.003 140 N HN 0.353 nan 8.380 nan 0.000 0.424 141 Q N -0.487 119.299 119.800 -0.022 0.000 2.137 141 Q HA 0.042 4.381 4.340 -0.001 0.000 0.198 141 Q C 0.422 176.372 176.000 -0.083 0.000 0.960 141 Q CA 1.104 56.893 55.803 -0.023 0.000 0.847 141 Q CB -0.155 28.611 28.738 0.048 0.000 0.915 141 Q HN 0.458 nan 8.270 nan 0.000 0.448 142 T N -1.785 112.671 114.554 -0.163 0.000 3.410 142 T HA 0.298 4.647 4.350 -0.001 0.000 0.328 142 T C -2.327 172.134 174.700 -0.398 0.000 1.567 142 T CA -1.595 60.387 62.100 -0.197 0.000 1.626 142 T CB 1.436 70.256 68.868 -0.080 0.000 0.939 142 T HN -0.104 nan 8.240 nan 0.000 0.656 143 P HA -0.071 nan 4.420 nan 0.000 0.216 143 P C 1.178 178.190 177.300 -0.481 0.000 1.153 143 P CA 1.049 63.731 63.100 -0.696 0.000 0.848 143 P CB 0.234 31.569 31.700 -0.609 0.000 0.787 144 N N -0.457 118.068 118.700 -0.291 0.000 2.171 144 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 144 N C 1.979 177.377 175.510 -0.186 0.000 1.021 144 N CA 0.735 53.662 53.050 -0.206 0.000 0.854 144 N CB -0.751 37.650 38.487 -0.144 0.000 0.994 144 N HN 0.074 nan 8.380 nan 0.000 0.426 145 R N 1.087 121.488 120.500 -0.165 0.000 2.066 145 R HA 0.018 4.357 4.340 -0.001 0.000 0.232 145 R C 1.828 178.066 176.300 -0.103 0.000 1.131 145 R CA 1.312 57.364 56.100 -0.079 0.000 0.955 145 R CB -0.371 29.934 30.300 0.009 0.000 0.851 145 R HN 0.168 nan 8.270 nan 0.000 0.432 146 A N 1.458 124.064 122.820 -0.355 0.000 1.908 146 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 146 A C 2.141 179.589 177.584 -0.227 0.000 1.181 146 A CA 1.695 53.340 52.037 -0.653 0.000 0.627 146 A CB -0.399 17.765 19.000 -1.394 0.000 0.818 146 A HN 0.349 nan 8.150 nan 0.000 0.445 147 K N -0.705 119.591 120.400 -0.174 0.000 2.063 147 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 147 K C 2.352 178.950 176.600 -0.004 0.000 1.048 147 K CA 1.616 57.892 56.287 -0.018 0.000 0.928 147 K CB -0.193 32.277 32.500 -0.050 0.000 0.713 147 K HN 0.425 nan 8.250 nan 0.000 0.442 148 R N 0.231 120.692 120.500 -0.065 0.000 2.073 148 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 148 R C 2.320 178.684 176.300 0.108 0.000 1.134 148 R CA 1.385 57.422 56.100 -0.106 0.000 0.952 148 R CB -0.465 29.598 30.300 -0.395 0.000 0.850 148 R HN 0.022 nan 8.270 nan 0.000 0.433 149 V N 1.448 121.487 119.914 0.209 0.000 2.343 149 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 149 V C 2.276 178.511 176.094 0.235 0.000 1.051 149 V CA 1.685 64.145 62.300 0.266 0.000 1.036 149 V CB -0.376 31.726 31.823 0.464 0.000 0.654 149 V HN 0.282 nan 8.190 nan 0.000 0.451 150 I N -0.133 120.635 120.570 0.329 0.000 2.226 150 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 150 I C 2.536 178.794 176.117 0.236 0.000 1.100 150 I CA 1.840 63.365 61.300 0.375 0.000 1.374 150 I CB -0.634 37.544 38.000 0.296 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N 0.049 114.682 114.554 0.132 0.000 2.788 151 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 151 T C 1.874 176.582 174.700 0.012 0.000 1.044 151 T CA 1.958 64.099 62.100 0.068 0.000 1.139 151 T CB -0.274 68.616 68.868 0.037 0.000 0.867 151 T HN 0.396 nan 8.240 nan 0.000 0.454 152 T N 1.273 115.818 114.554 -0.015 0.000 2.777 152 T HA 0.015 4.364 4.350 -0.001 0.000 0.266 152 T C 1.576 176.110 174.700 -0.276 0.000 1.040 152 T CA 1.002 62.988 62.100 -0.189 0.000 1.141 152 T CB -0.470 68.258 68.868 -0.232 0.000 0.868 152 T HN 0.392 nan 8.240 nan 0.000 0.444 153 F N 0.937 120.832 119.950 -0.092 0.000 2.206 153 F HA 0.063 4.590 4.527 -0.000 0.000 0.298 153 F C 2.760 178.439 175.800 -0.202 0.000 1.090 153 F CA 0.675 58.593 58.000 -0.136 0.000 1.323 153 F CB -0.094 38.936 39.000 0.051 0.000 1.028 153 F HN -0.057 nan 8.300 nan 0.000 0.492 154 R N 0.239 120.817 120.500 0.131 0.000 2.073 154 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 154 R C 2.188 178.416 176.300 -0.119 0.000 1.134 154 R CA 2.121 58.273 56.100 0.088 0.000 0.952 154 R CB -0.456 29.914 30.300 0.116 0.000 0.850 154 R HN 0.363 nan 8.270 nan 0.000 0.433 155 T N -4.423 110.026 114.554 -0.176 0.000 3.037 155 T HA 0.181 4.530 4.350 -0.001 0.000 0.252 155 T C 1.278 175.778 174.700 -0.333 0.000 1.073 155 T CA 0.582 62.556 62.100 -0.210 0.000 1.091 155 T CB 0.579 69.378 68.868 -0.115 0.000 0.935 155 T HN 0.410 nan 8.240 nan 0.000 0.488 156 G N 1.789 110.327 108.800 -0.437 0.000 2.160 156 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.251 156 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.251 156 G C 0.228 174.880 174.900 -0.412 0.000 1.008 156 G CA 0.835 45.648 45.100 -0.480 0.000 0.724 156 G HN 1.286 nan 8.290 nan 0.000 0.514 157 T N -4.657 109.683 114.554 -0.357 0.000 2.888 157 T HA 0.594 4.943 4.350 -0.001 0.000 0.288 157 T C 0.280 174.811 174.700 -0.283 0.000 1.063 157 T CA -0.604 61.325 62.100 -0.284 0.000 1.010 157 T CB 1.399 70.207 68.868 -0.099 0.000 1.214 157 T HN 0.317 nan 8.240 nan 0.000 0.533 158 W N 0.423 121.720 121.300 -0.006 0.000 3.305 158 W HA 0.254 4.914 4.660 -0.001 0.000 0.392 158 W C 0.775 177.351 176.519 0.096 0.000 1.121 158 W CA -0.649 56.728 57.345 0.054 0.000 1.909 158 W CB 0.232 29.704 29.460 0.020 0.000 1.065 158 W HN 0.739 nan 8.180 nan 0.000 0.714 159 D N 0.740 121.266 120.400 0.210 0.000 2.149 159 D HA -0.205 4.435 4.640 -0.001 0.000 0.198 159 D C 2.200 178.570 176.300 0.117 0.000 0.990 159 D CA 1.562 55.643 54.000 0.136 0.000 0.839 159 D CB -0.462 40.375 40.800 0.062 0.000 0.948 159 D HN 0.226 nan 8.370 nan 0.000 0.460 160 A N -0.521 122.369 122.820 0.117 0.000 2.121 160 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 160 A C 1.359 178.836 177.584 -0.179 0.000 1.154 160 A CA 0.801 52.808 52.037 -0.050 0.000 0.679 160 A CB -0.495 18.426 19.000 -0.132 0.000 0.795 160 A HN 0.280 nan 8.150 nan 0.000 0.458 161 Y N -0.577 119.793 120.300 0.115 0.000 2.444 161 Y HA 0.222 4.771 4.550 -0.001 0.000 0.249 161 Y C 0.485 176.407 175.900 0.036 0.000 1.134 161 Y CA -0.235 57.912 58.100 0.079 0.000 1.261 161 Y CB 0.408 38.934 38.460 0.109 0.000 1.143 161 Y HN 0.025 nan 8.280 nan 0.000 0.523 162 K N 2.489 122.996 120.400 0.178 0.000 2.383 162 K HA 0.028 4.347 4.320 -0.001 0.000 0.286 162 K C -0.117 176.512 176.600 0.049 0.000 1.051 162 K CA 0.343 56.692 56.287 0.103 0.000 0.974 162 K CB 0.042 32.605 32.500 0.105 0.000 0.968 162 K HN 0.343 nan 8.250 nan 0.000 0.475 163 N N 1.277 119.996 118.700 0.033 0.000 2.926 163 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 163 N C -0.587 174.925 175.510 0.004 0.000 1.100 163 N CA 0.609 53.666 53.050 0.012 0.000 0.777 163 N CB -1.429 37.063 38.487 0.008 0.000 1.112 163 N HN 0.409 nan 8.380 nan 0.000 0.552 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.844 54.840 0.007 0.000 0.813 164 L CB 0.000 42.064 42.059 0.009 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502