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 1g0k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TCFRTGTWDA 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 0.000 175.748 176.300 -0.920 0.000 1.140 1 M CA 0.000 54.760 55.300 -0.899 0.000 0.988 1 M CB 0.000 31.727 32.600 -1.454 0.000 1.302 2 N N 2.171 120.419 118.700 -0.754 0.000 2.934 2 N HA 0.471 5.210 4.740 -0.001 0.000 0.253 2 N C -0.160 175.193 175.510 -0.261 0.000 1.466 2 N CA -0.704 52.128 53.050 -0.363 0.000 0.858 2 N CB 0.338 38.773 38.487 -0.087 0.000 1.459 2 N HN 0.615 nan 8.380 nan 0.000 0.532 3 I N -0.281 120.245 120.570 -0.073 0.000 2.208 3 I HA -0.030 4.139 4.170 -0.001 0.000 0.245 3 I C 1.121 177.080 176.117 -0.263 0.000 1.097 3 I CA 1.479 62.679 61.300 -0.167 0.000 1.363 3 I CB -0.493 37.370 38.000 -0.228 0.000 1.051 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.879 120.743 119.950 -0.144 0.000 2.113 4 F HA -0.143 4.383 4.527 -0.001 0.000 0.297 4 F C 2.509 178.347 175.800 0.064 0.000 1.103 4 F CA 1.753 59.707 58.000 -0.076 0.000 1.248 4 F CB -0.730 38.197 39.000 -0.122 0.000 0.999 4 F HN 0.097 nan 8.300 nan 0.000 0.475 5 E N -0.134 120.135 120.200 0.116 0.000 2.106 5 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 5 E C 2.199 178.747 176.600 -0.088 0.000 0.984 5 E CA 1.206 57.604 56.400 -0.004 0.000 0.806 5 E CB -0.268 29.357 29.700 -0.125 0.000 0.750 5 E HN 0.427 nan 8.360 nan 0.000 0.458 6 M N 0.728 120.201 119.600 -0.212 0.000 2.067 6 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 6 M C 2.130 178.352 176.300 -0.130 0.000 1.069 6 M CA 1.546 56.644 55.300 -0.337 0.000 1.117 6 M CB -0.021 32.331 32.600 -0.415 0.000 1.334 6 M HN 0.128 nan 8.290 nan 0.000 0.407 7 L N -0.176 120.995 121.223 -0.086 0.000 2.141 7 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 7 L C 2.624 179.461 176.870 -0.054 0.000 1.094 7 L CA 0.981 55.773 54.840 -0.080 0.000 0.763 7 L CB -0.603 41.337 42.059 -0.199 0.000 0.908 7 L HN 0.344 nan 8.230 nan 0.000 0.437 8 R N 0.818 121.322 120.500 0.006 0.000 2.120 8 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 8 R C 1.961 178.243 176.300 -0.030 0.000 1.123 8 R CA 1.569 57.617 56.100 -0.085 0.000 0.975 8 R CB -0.490 29.811 30.300 0.002 0.000 0.866 8 R HN 0.287 nan 8.270 nan 0.000 0.446 9 I N 0.290 120.878 120.570 0.029 0.000 2.286 9 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 9 I C 1.416 177.587 176.117 0.090 0.000 1.104 9 I CA 1.446 62.792 61.300 0.077 0.000 1.397 9 I CB -0.259 37.843 38.000 0.170 0.000 1.072 9 I HN 0.173 nan 8.210 nan 0.000 0.417 10 D N 0.467 120.944 120.400 0.128 0.000 2.144 10 D HA -0.142 4.498 4.640 -0.001 0.000 0.200 10 D C 2.063 178.418 176.300 0.091 0.000 0.978 10 D CA 1.131 55.212 54.000 0.135 0.000 0.833 10 D CB -0.034 40.878 40.800 0.186 0.000 0.961 10 D HN 0.337 nan 8.370 nan 0.000 0.470 11 E N -0.093 120.139 120.200 0.052 0.000 2.307 11 E HA 0.218 4.567 4.350 -0.001 0.000 0.195 11 E C 1.363 177.975 176.600 0.020 0.000 0.975 11 E CA 0.495 56.937 56.400 0.070 0.000 0.878 11 E CB 0.737 30.485 29.700 0.080 0.000 0.845 11 E HN 0.194 nan 8.360 nan 0.000 0.488 12 G N 1.582 110.363 108.800 -0.032 0.000 2.741 12 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.222 12 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.222 12 G C -0.963 173.885 174.900 -0.087 0.000 1.364 12 G CA -0.125 44.937 45.100 -0.063 0.000 0.866 12 G HN 0.178 nan 8.290 nan 0.000 0.555 13 L N -0.099 121.070 121.223 -0.091 0.000 2.439 13 L HA 0.860 5.199 4.340 -0.001 0.000 0.270 13 L C -0.098 176.727 176.870 -0.075 0.000 0.972 13 L CA -0.640 54.158 54.840 -0.070 0.000 0.836 13 L CB 1.693 43.715 42.059 -0.063 0.000 1.255 13 L HN 0.785 nan 8.230 nan 0.000 0.404 14 R N 5.308 125.787 120.500 -0.035 0.000 2.532 14 R HA 0.490 4.829 4.340 -0.001 0.000 0.297 14 R C 0.007 176.357 176.300 0.084 0.000 0.984 14 R CA -0.684 55.391 56.100 -0.042 0.000 0.884 14 R CB 1.909 32.055 30.300 -0.257 0.000 1.182 14 R HN 0.723 nan 8.270 nan 0.000 0.442 15 L N 1.467 122.726 121.223 0.059 0.000 2.592 15 L HA 0.171 4.510 4.340 -0.001 0.000 0.227 15 L C 0.445 177.370 176.870 0.092 0.000 1.127 15 L CA 0.368 55.251 54.840 0.072 0.000 0.884 15 L CB -0.146 41.937 42.059 0.040 0.000 1.065 15 L HN 0.320 nan 8.230 nan 0.000 0.457 16 K N 0.650 121.125 120.400 0.125 0.000 2.328 16 K HA 0.449 4.768 4.320 -0.001 0.000 0.246 16 K C -0.360 176.373 176.600 0.222 0.000 0.955 16 K CA -0.589 55.777 56.287 0.131 0.000 0.817 16 K CB 1.387 33.946 32.500 0.097 0.000 1.208 16 K HN -0.131 nan 8.250 nan 0.000 0.432 17 I N 4.735 125.402 120.570 0.162 0.000 2.845 17 I HA 0.003 4.172 4.170 -0.001 0.000 0.296 17 I C -0.175 176.116 176.117 0.291 0.000 1.216 17 I CA 0.616 62.016 61.300 0.167 0.000 1.438 17 I CB -0.081 37.953 38.000 0.058 0.000 1.342 17 I HN 0.697 nan 8.210 nan 0.000 0.577 18 Y N 4.074 124.486 120.300 0.186 0.000 2.728 18 Y HA 0.609 5.158 4.550 -0.001 0.000 0.330 18 Y C -1.333 174.663 175.900 0.160 0.000 1.234 18 Y CA -1.538 56.658 58.100 0.161 0.000 1.070 18 Y CB 0.964 39.478 38.460 0.091 0.000 1.300 18 Y HN 0.236 nan 8.280 nan 0.000 0.467 19 K N 2.256 122.751 120.400 0.158 0.000 2.185 19 K HA 0.219 4.538 4.320 -0.001 0.000 0.269 19 K C -0.943 175.700 176.600 0.072 0.000 0.987 19 K CA -0.816 55.438 56.287 -0.054 0.000 0.865 19 K CB 1.250 33.674 32.500 -0.126 0.000 1.090 19 K HN 0.822 nan 8.250 nan 0.000 0.450 20 D N 0.787 121.165 120.400 -0.037 0.000 2.376 20 D HA -0.074 4.565 4.640 -0.001 0.000 0.268 20 D C 1.178 177.487 176.300 0.015 0.000 1.252 20 D CA -0.117 53.932 54.000 0.082 0.000 1.041 20 D CB -0.130 40.719 40.800 0.081 0.000 1.109 20 D HN 0.550 nan 8.370 nan 0.000 0.552 21 T N -3.074 111.498 114.554 0.031 0.000 2.929 21 T HA -0.123 4.226 4.350 -0.001 0.000 0.271 21 T C 1.037 175.682 174.700 -0.092 0.000 1.085 21 T CA 0.896 62.990 62.100 -0.010 0.000 1.125 21 T CB -0.250 68.633 68.868 0.025 0.000 0.874 21 T HN 0.422 nan 8.240 nan 0.000 0.494 22 E N 0.942 121.028 120.200 -0.189 0.000 2.479 22 E HA 0.263 4.612 4.350 -0.001 0.000 0.193 22 E C 1.550 177.756 176.600 -0.656 0.000 1.049 22 E CA 0.487 56.641 56.400 -0.409 0.000 0.870 22 E CB 0.165 29.554 29.700 -0.518 0.000 0.944 22 E HN 0.729 nan 8.360 nan 0.000 0.492 23 G N 1.296 109.817 108.800 -0.464 0.000 2.132 23 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.234 23 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.234 23 G C -0.151 174.467 174.900 -0.469 0.000 0.989 23 G CA -0.073 44.777 45.100 -0.415 0.000 0.676 23 G HN 0.302 nan 8.290 nan 0.000 0.522 24 Y N -0.616 119.571 120.300 -0.188 0.000 2.334 24 Y HA 0.557 5.106 4.550 -0.001 0.000 0.328 24 Y C 0.977 176.722 175.900 -0.258 0.000 1.130 24 Y CA -1.406 56.564 58.100 -0.218 0.000 1.163 24 Y CB 0.834 39.226 38.460 -0.112 0.000 1.207 24 Y HN 0.167 nan 8.280 nan 0.000 0.471 25 Y N 2.032 122.383 120.300 0.085 0.000 2.632 25 Y HA 0.114 4.663 4.550 -0.001 0.000 0.329 25 Y C 0.507 176.322 175.900 -0.142 0.000 1.174 25 Y CA 0.454 58.522 58.100 -0.054 0.000 1.469 25 Y CB 0.441 38.889 38.460 -0.020 0.000 1.242 25 Y HN 0.563 nan 8.280 nan 0.000 0.540 26 T N 4.583 119.033 114.554 -0.174 0.000 2.841 26 T HA 0.679 5.028 4.350 -0.001 0.000 0.296 26 T C -1.288 173.174 174.700 -0.397 0.000 1.166 26 T CA -0.743 61.155 62.100 -0.336 0.000 1.007 26 T CB 2.126 70.635 68.868 -0.598 0.000 1.253 26 T HN 0.539 nan 8.240 nan 0.000 0.511 27 I N -0.744 119.778 120.570 -0.081 0.000 3.149 27 I HA 0.552 4.721 4.170 -0.001 0.000 0.310 27 I C 0.577 176.874 176.117 0.299 0.000 1.343 27 I CA 0.313 61.720 61.300 0.178 0.000 0.955 27 I CB 1.581 39.669 38.000 0.147 0.000 1.309 27 I HN 0.923 nan 8.210 nan 0.000 0.478 28 G N 4.104 113.076 108.800 0.287 0.000 2.561 28 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.289 28 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.289 28 G C -0.110 174.887 174.900 0.161 0.000 1.169 28 G CA 0.416 45.623 45.100 0.179 0.000 0.980 28 G HN 0.727 nan 8.290 nan 0.000 0.550 29 I N 2.736 123.354 120.570 0.080 0.000 2.318 29 I HA 0.472 4.641 4.170 -0.001 0.000 0.285 29 I C 1.407 177.634 176.117 0.184 0.000 1.127 29 I CA 0.817 62.078 61.300 -0.065 0.000 1.243 29 I CB 0.255 37.868 38.000 -0.645 0.000 1.498 29 I HN 1.727 nan 8.210 nan 0.000 0.535 30 G N 2.885 111.861 108.800 0.294 0.000 2.249 30 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.273 30 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.273 30 G C 0.192 175.250 174.900 0.264 0.000 1.036 30 G CA 0.089 45.402 45.100 0.355 0.000 0.824 30 G HN 0.754 nan 8.290 nan 0.000 0.504 31 H N -0.368 118.792 119.070 0.150 0.000 3.004 31 H HA 0.497 5.052 4.556 -0.001 0.000 0.267 31 H C 0.722 176.046 175.328 -0.007 0.000 1.165 31 H CA -0.788 55.295 56.048 0.058 0.000 1.450 31 H CB 0.343 30.161 29.762 0.092 0.000 1.488 31 H HN 0.376 nan 8.280 nan 0.000 0.478 32 L N 5.641 126.596 121.223 -0.448 0.000 2.462 32 L HA 0.055 4.394 4.340 -0.001 0.000 0.272 32 L C -0.124 176.551 176.870 -0.325 0.000 1.166 32 L CA 0.487 55.148 54.840 -0.298 0.000 0.880 32 L CB 0.260 42.176 42.059 -0.239 0.000 1.142 32 L HN 0.863 nan 8.230 nan 0.000 0.473 33 L N 3.064 124.222 121.223 -0.109 0.000 2.200 33 L HA 0.244 4.583 4.340 -0.001 0.000 0.200 33 L C 0.858 177.705 176.870 -0.039 0.000 1.072 33 L CA 0.810 55.635 54.840 -0.025 0.000 0.787 33 L CB -0.044 42.048 42.059 0.054 0.000 0.957 33 L HN 0.809 nan 8.230 nan 0.000 0.459 34 T N -2.047 112.493 114.554 -0.022 0.000 2.830 34 T HA 0.212 4.561 4.350 -0.001 0.000 0.322 34 T C -0.456 174.186 174.700 -0.097 0.000 1.501 34 T CA -0.637 61.433 62.100 -0.049 0.000 1.036 34 T CB 1.583 70.461 68.868 0.017 0.000 1.379 34 T HN -0.024 nan 8.240 nan 0.000 0.493 35 K N 0.915 121.184 120.400 -0.219 0.000 2.367 35 K HA 0.216 4.535 4.320 -0.001 0.000 0.194 35 K C 0.898 177.465 176.600 -0.056 0.000 1.027 35 K CA -0.087 55.952 56.287 -0.413 0.000 1.075 35 K CB 0.444 32.558 32.500 -0.643 0.000 0.845 35 K HN 0.491 nan 8.250 nan 0.000 0.529 36 S N 1.949 117.660 115.700 0.019 0.000 2.572 36 S HA 0.089 4.558 4.470 -0.001 0.000 0.279 36 S C -1.875 172.834 174.600 0.183 0.000 1.341 36 S CA -1.209 57.041 58.200 0.083 0.000 1.043 36 S CB 0.682 63.919 63.200 0.060 0.000 0.887 36 S HN -0.062 nan 8.310 nan 0.000 0.516 37 P HA 0.127 nan 4.420 nan 0.000 0.245 37 P C -0.156 177.310 177.300 0.277 0.000 1.212 37 P CA 0.186 63.395 63.100 0.182 0.000 0.774 37 P CB 0.021 31.784 31.700 0.105 0.000 0.999 38 S N 0.176 116.015 115.700 0.232 0.000 2.442 38 S HA 0.240 4.709 4.470 -0.001 0.000 0.297 38 S C 0.935 175.538 174.600 0.006 0.000 1.131 38 S CA -0.698 57.586 58.200 0.140 0.000 1.092 38 S CB 0.462 63.697 63.200 0.057 0.000 0.998 38 S HN -0.133 nan 8.310 nan 0.000 0.478 39 L N 5.782 126.927 121.223 -0.129 0.000 2.131 39 L HA -0.010 4.329 4.340 -0.001 0.000 0.210 39 L C 1.974 178.672 176.870 -0.287 0.000 1.092 39 L CA 1.796 56.346 54.840 -0.485 0.000 0.759 39 L CB -0.626 41.261 42.059 -0.287 0.000 0.903 39 L HN 0.766 nan 8.230 nan 0.000 0.435 40 N N -0.467 118.152 118.700 -0.135 0.000 2.216 40 N HA -0.110 4.629 4.740 -0.001 0.000 0.183 40 N C 1.788 177.249 175.510 -0.081 0.000 1.017 40 N CA 1.215 54.210 53.050 -0.091 0.000 0.861 40 N CB -0.090 38.369 38.487 -0.047 0.000 0.986 40 N HN 0.480 nan 8.380 nan 0.000 0.428 41 A N 1.467 124.249 122.820 -0.063 0.000 1.933 41 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 41 A C 2.384 179.931 177.584 -0.061 0.000 1.175 41 A CA 1.718 53.732 52.037 -0.039 0.000 0.628 41 A CB -0.578 18.420 19.000 -0.004 0.000 0.814 41 A HN 0.334 nan 8.150 nan 0.000 0.444 42 A N -0.352 122.387 122.820 -0.135 0.000 1.930 42 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 42 A C 2.099 179.609 177.584 -0.123 0.000 1.175 42 A CA 1.823 53.765 52.037 -0.158 0.000 0.627 42 A CB -0.372 18.374 19.000 -0.424 0.000 0.815 42 A HN 0.520 nan 8.150 nan 0.000 0.443 43 K N -0.368 119.947 120.400 -0.143 0.000 2.097 43 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 43 K C 2.462 179.033 176.600 -0.048 0.000 1.050 43 K CA 1.350 57.584 56.287 -0.088 0.000 0.938 43 K CB -0.182 32.267 32.500 -0.085 0.000 0.718 43 K HN 0.473 nan 8.250 nan 0.000 0.442 44 S N 0.853 116.526 115.700 -0.045 0.000 2.368 44 S HA -0.163 4.307 4.470 -0.001 0.000 0.225 44 S C 1.799 176.392 174.600 -0.013 0.000 1.030 44 S CA 1.206 59.391 58.200 -0.025 0.000 0.999 44 S CB -0.131 63.056 63.200 -0.022 0.000 0.844 44 S HN 0.187 nan 8.310 nan 0.000 0.459 45 E N 0.897 121.091 120.200 -0.010 0.000 2.077 45 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 45 E C 2.074 178.689 176.600 0.025 0.000 0.989 45 E CA 0.891 57.298 56.400 0.011 0.000 0.800 45 E CB -0.687 29.024 29.700 0.018 0.000 0.746 45 E HN 0.497 nan 8.360 nan 0.000 0.452 46 L N 1.951 123.183 121.223 0.016 0.000 2.012 46 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 46 L C 1.560 178.433 176.870 0.005 0.000 1.073 46 L CA 1.980 56.832 54.840 0.019 0.000 0.748 46 L CB -0.587 41.477 42.059 0.008 0.000 0.891 46 L HN -0.074 nan 8.230 nan 0.000 0.431 47 D N -0.368 120.031 120.400 -0.002 0.000 2.117 47 D HA -0.237 4.402 4.640 -0.001 0.000 0.197 47 D C 2.130 178.429 176.300 -0.002 0.000 0.987 47 D CA 1.506 55.504 54.000 -0.004 0.000 0.829 47 D CB -0.115 40.681 40.800 -0.007 0.000 0.961 47 D HN 0.437 nan 8.370 nan 0.000 0.460 48 K N 0.741 121.142 120.400 0.002 0.000 2.097 48 K HA -0.084 4.235 4.320 -0.001 0.000 0.206 48 K C 1.941 178.545 176.600 0.006 0.000 1.049 48 K CA 1.352 57.642 56.287 0.005 0.000 0.933 48 K CB -0.019 32.485 32.500 0.007 0.000 0.717 48 K HN 0.028 nan 8.250 nan 0.000 0.442 49 A N 0.784 123.610 122.820 0.010 0.000 1.968 49 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 49 A C 1.892 179.462 177.584 -0.023 0.000 1.169 49 A CA 0.983 53.018 52.037 -0.002 0.000 0.638 49 A CB -0.202 18.795 19.000 -0.005 0.000 0.812 49 A HN 0.308 nan 8.150 nan 0.000 0.446 50 I N -1.500 119.059 120.570 -0.019 0.000 3.228 50 I HA 0.134 4.303 4.170 -0.001 0.000 0.279 50 I C 1.738 177.850 176.117 -0.009 0.000 1.221 50 I CA 1.241 62.531 61.300 -0.018 0.000 1.458 50 I CB -1.187 36.805 38.000 -0.014 0.000 1.105 50 I HN 0.503 nan 8.210 nan 0.000 0.445 51 G N 2.843 111.640 108.800 -0.006 0.000 2.137 51 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.237 51 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.237 51 G C 0.359 175.257 174.900 -0.003 0.000 1.002 51 G CA 0.465 45.563 45.100 -0.003 0.000 0.702 51 G HN 0.600 nan 8.290 nan 0.000 0.515 52 R N -2.220 118.279 120.500 -0.003 0.000 2.728 52 R HA 0.472 4.812 4.340 -0.001 0.000 0.274 52 R C -1.220 175.078 176.300 -0.003 0.000 1.030 52 R CA -0.929 55.170 56.100 -0.002 0.000 0.876 52 R CB 0.071 30.370 30.300 -0.002 0.000 1.259 52 R HN 0.013 nan 8.270 nan 0.000 0.468 53 N N 0.660 119.359 118.700 -0.003 0.000 2.415 53 N HA 0.058 4.797 4.740 -0.001 0.000 0.250 53 N C 0.636 176.144 175.510 -0.003 0.000 1.127 53 N CA 0.373 53.420 53.050 -0.004 0.000 0.945 53 N CB 1.371 39.856 38.487 -0.004 0.000 1.196 53 N HN 0.665 nan 8.380 nan 0.000 0.499 54 T N 0.066 114.618 114.554 -0.004 0.000 3.009 54 T HA 0.029 4.378 4.350 -0.001 0.000 0.258 54 T C 0.909 175.608 174.700 -0.001 0.000 1.063 54 T CA 0.217 62.316 62.100 -0.001 0.000 1.139 54 T CB -0.106 68.763 68.868 0.001 0.000 0.890 54 T HN 0.504 nan 8.240 nan 0.000 0.471 55 N N 0.777 119.473 118.700 -0.006 0.000 2.776 55 N HA -0.140 4.599 4.740 -0.001 0.000 0.249 55 N C 0.899 176.407 175.510 -0.004 0.000 1.111 55 N CA 1.472 54.518 53.050 -0.007 0.000 0.711 55 N CB -1.607 36.878 38.487 -0.003 0.000 1.065 55 N HN 1.167 nan 8.380 nan 0.000 0.556 56 G N -2.626 106.170 108.800 -0.007 0.000 2.168 56 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.263 56 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.263 56 G C -0.035 174.879 174.900 0.024 0.000 0.977 56 G CA 0.590 45.691 45.100 0.000 0.000 0.659 56 G HN 0.914 nan 8.290 nan 0.000 0.533 57 V N 1.714 121.641 119.914 0.022 0.000 2.604 57 V HA 0.785 4.904 4.120 -0.001 0.000 0.305 57 V C 0.540 176.650 176.094 0.027 0.000 1.043 57 V CA -0.473 61.845 62.300 0.031 0.000 0.888 57 V CB 1.818 33.656 31.823 0.025 0.000 0.995 57 V HN 0.652 nan 8.190 nan 0.000 0.429 58 I N 0.861 121.451 120.570 0.034 0.000 3.108 58 I HA 0.875 5.044 4.170 -0.001 0.000 0.312 58 I C 0.303 176.436 176.117 0.026 0.000 1.095 58 I CA -0.640 60.676 61.300 0.027 0.000 1.000 58 I CB 2.457 40.473 38.000 0.027 0.000 1.229 58 I HN 0.650 nan 8.210 nan 0.000 0.454 59 T N -0.924 113.642 114.554 0.020 0.000 2.881 59 T HA 0.302 4.651 4.350 -0.001 0.000 0.278 59 T C 0.758 175.471 174.700 0.022 0.000 0.982 59 T CA -0.371 61.740 62.100 0.018 0.000 0.989 59 T CB 1.743 70.619 68.868 0.013 0.000 1.058 59 T HN 0.895 nan 8.240 nan 0.000 0.529 60 K N 0.206 120.617 120.400 0.019 0.000 2.057 60 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 60 K C 1.655 178.273 176.600 0.030 0.000 1.049 60 K CA 1.799 58.099 56.287 0.022 0.000 0.931 60 K CB -0.489 32.020 32.500 0.015 0.000 0.714 60 K HN 0.668 nan 8.250 nan 0.000 0.440 61 D N 0.431 120.845 120.400 0.024 0.000 2.123 61 D HA -0.144 4.496 4.640 -0.001 0.000 0.196 61 D C 1.601 177.920 176.300 0.032 0.000 0.992 61 D CA 1.307 55.322 54.000 0.025 0.000 0.833 61 D CB 0.096 40.904 40.800 0.014 0.000 0.954 61 D HN 0.335 nan 8.370 nan 0.000 0.455 62 E N -0.086 120.129 120.200 0.026 0.000 2.077 62 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 62 E C 2.096 178.716 176.600 0.033 0.000 0.989 62 E CA 0.954 57.366 56.400 0.021 0.000 0.800 62 E CB -0.085 29.622 29.700 0.012 0.000 0.746 62 E HN 0.240 nan 8.360 nan 0.000 0.452 63 A N 1.229 124.077 122.820 0.046 0.000 1.908 63 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 63 A C 1.912 179.571 177.584 0.125 0.000 1.181 63 A CA 1.650 53.727 52.037 0.067 0.000 0.627 63 A CB -0.440 18.593 19.000 0.056 0.000 0.818 63 A HN 0.171 nan 8.150 nan 0.000 0.445 64 E N -0.750 119.526 120.200 0.127 0.000 2.204 64 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 64 E C 2.046 178.767 176.600 0.201 0.000 0.989 64 E CA 1.240 57.764 56.400 0.207 0.000 0.824 64 E CB -0.054 29.729 29.700 0.139 0.000 0.756 64 E HN 0.705 nan 8.360 nan 0.000 0.477 65 K N 0.950 121.420 120.400 0.116 0.000 2.062 65 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 65 K C 1.999 178.662 176.600 0.105 0.000 1.051 65 K CA 0.757 57.095 56.287 0.086 0.000 0.941 65 K CB 0.013 32.537 32.500 0.040 0.000 0.719 65 K HN 0.070 nan 8.250 nan 0.000 0.440 66 L N 0.370 121.642 121.223 0.082 0.000 2.083 66 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 66 L C 2.396 179.424 176.870 0.263 0.000 1.083 66 L CA 1.334 56.196 54.840 0.036 0.000 0.752 66 L CB -0.433 41.526 42.059 -0.166 0.000 0.899 66 L HN 0.272 nan 8.230 nan 0.000 0.433 67 F N 0.760 120.806 119.950 0.160 0.000 2.102 67 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 67 F C 2.533 178.523 175.800 0.316 0.000 1.105 67 F CA 1.105 59.272 58.000 0.278 0.000 1.239 67 F CB -0.001 39.150 39.000 0.252 0.000 0.991 67 F HN 0.154 nan 8.300 nan 0.000 0.474 68 N N 0.676 119.540 118.700 0.273 0.000 2.104 68 N HA -0.225 4.514 4.740 -0.001 0.000 0.190 68 N C 1.678 177.277 175.510 0.149 0.000 1.024 68 N CA 1.732 54.892 53.050 0.183 0.000 0.853 68 N CB -0.505 38.041 38.487 0.098 0.000 1.008 68 N HN 0.538 nan 8.380 nan 0.000 0.424 69 Q N 0.236 120.122 119.800 0.144 0.000 2.079 69 Q HA -0.101 4.238 4.340 -0.001 0.000 0.200 69 Q C 1.121 177.201 176.000 0.134 0.000 0.974 69 Q CA 1.023 56.895 55.803 0.114 0.000 0.840 69 Q CB -0.018 28.775 28.738 0.091 0.000 0.898 69 Q HN 0.330 nan 8.270 nan 0.000 0.430 70 D N 0.130 120.662 120.400 0.219 0.000 2.144 70 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 70 D C 1.998 178.441 176.300 0.237 0.000 0.978 70 D CA 0.830 54.972 54.000 0.237 0.000 0.833 70 D CB -0.093 40.919 40.800 0.354 0.000 0.961 70 D HN 0.039 nan 8.370 nan 0.000 0.470 71 V N 1.011 121.030 119.914 0.174 0.000 2.358 71 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 71 V C 2.118 178.202 176.094 -0.015 0.000 1.047 71 V CA 1.764 64.046 62.300 -0.031 0.000 1.035 71 V CB -0.433 31.052 31.823 -0.565 0.000 0.658 71 V HN 0.073 nan 8.190 nan 0.000 0.452 72 D N 0.225 120.639 120.400 0.023 0.000 2.104 72 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 72 D C 2.133 178.439 176.300 0.011 0.000 0.994 72 D CA 1.644 55.659 54.000 0.025 0.000 0.830 72 D CB -0.173 40.655 40.800 0.048 0.000 0.959 72 D HN 0.374 nan 8.370 nan 0.000 0.452 73 A N 0.339 123.175 122.820 0.026 0.000 1.902 73 A HA 0.027 4.346 4.320 -0.001 0.000 0.217 73 A C 2.339 179.917 177.584 -0.010 0.000 1.181 73 A CA 2.196 54.237 52.037 0.007 0.000 0.623 73 A CB -1.003 18.005 19.000 0.013 0.000 0.818 73 A HN 0.308 nan 8.150 nan 0.000 0.443 74 A N -0.472 122.356 122.820 0.013 0.000 1.877 74 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 74 A C 2.243 179.800 177.584 -0.044 0.000 1.186 74 A CA 1.849 53.892 52.037 0.009 0.000 0.620 74 A CB -1.061 18.001 19.000 0.104 0.000 0.822 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N 0.092 119.970 119.914 -0.060 0.000 2.255 75 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 75 V C 2.676 178.677 176.094 -0.156 0.000 1.051 75 V CA 2.433 64.652 62.300 -0.135 0.000 1.018 75 V CB -0.849 30.916 31.823 -0.097 0.000 0.641 75 V HN 0.536 nan 8.190 nan 0.000 0.445 76 R N -0.028 120.417 120.500 -0.091 0.000 2.096 76 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 76 R C 2.470 178.721 176.300 -0.080 0.000 1.127 76 R CA 1.425 57.478 56.100 -0.078 0.000 0.968 76 R CB -0.851 29.424 30.300 -0.043 0.000 0.861 76 R HN 0.612 nan 8.270 nan 0.000 0.440 77 G N 1.074 109.832 108.800 -0.070 0.000 2.422 77 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 77 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 77 G C 1.435 176.288 174.900 -0.079 0.000 1.146 77 G CA 0.548 45.611 45.100 -0.062 0.000 0.769 77 G HN 0.172 nan 8.290 nan 0.000 0.547 78 I N 0.325 120.823 120.570 -0.119 0.000 2.202 78 I HA -0.108 4.062 4.170 -0.001 0.000 0.242 78 I C 2.583 178.606 176.117 -0.158 0.000 1.091 78 I CA 0.755 61.965 61.300 -0.150 0.000 1.368 78 I CB -0.118 37.718 38.000 -0.272 0.000 1.058 78 I HN 0.119 nan 8.210 nan 0.000 0.410 79 L N -0.084 121.022 121.223 -0.194 0.000 2.275 79 L HA -0.122 4.217 4.340 -0.001 0.000 0.215 79 L C 2.355 179.183 176.870 -0.071 0.000 1.119 79 L CA 1.040 55.795 54.840 -0.141 0.000 0.790 79 L CB -0.488 41.487 42.059 -0.139 0.000 0.919 79 L HN 0.171 nan 8.230 nan 0.000 0.443 80 R N -0.592 119.870 120.500 -0.063 0.000 2.280 80 R HA 0.062 4.401 4.340 -0.001 0.000 0.195 80 R C 0.682 176.965 176.300 -0.029 0.000 0.935 80 R CA -0.125 55.952 56.100 -0.038 0.000 1.033 80 R CB 0.002 30.282 30.300 -0.034 0.000 0.964 80 R HN 0.229 nan 8.270 nan 0.000 0.489 81 N N 0.882 119.562 118.700 -0.033 0.000 2.422 81 N HA 0.077 4.816 4.740 -0.001 0.000 0.264 81 N C 0.482 175.987 175.510 -0.008 0.000 1.063 81 N CA 0.079 53.117 53.050 -0.020 0.000 0.959 81 N CB 1.685 40.159 38.487 -0.022 0.000 1.087 81 N HN 0.033 nan 8.380 nan 0.000 0.483 82 A N 4.419 127.237 122.820 -0.003 0.000 2.019 82 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 82 A C 1.858 179.448 177.584 0.010 0.000 1.164 82 A CA 1.464 53.503 52.037 0.004 0.000 0.644 82 A CB 0.010 19.012 19.000 0.003 0.000 0.805 82 A HN 0.717 nan 8.150 nan 0.000 0.449 83 K N -0.672 119.735 120.400 0.011 0.000 2.211 83 K HA 0.282 4.602 4.320 -0.001 0.000 0.201 83 K C 1.619 178.234 176.600 0.025 0.000 1.052 83 K CA 0.534 56.831 56.287 0.017 0.000 0.973 83 K CB -0.108 32.403 32.500 0.018 0.000 0.766 83 K HN 0.443 nan 8.250 nan 0.000 0.466 84 L N 0.505 121.741 121.223 0.022 0.000 2.162 84 L HA 0.029 4.368 4.340 -0.001 0.000 0.205 84 L C 2.367 179.276 176.870 0.066 0.000 1.086 84 L CA 0.758 55.619 54.840 0.036 0.000 0.778 84 L CB -0.263 41.803 42.059 0.013 0.000 0.928 84 L HN 0.101 nan 8.230 nan 0.000 0.446 85 K N 0.758 121.181 120.400 0.039 0.000 2.020 85 K HA -0.188 4.131 4.320 -0.001 0.000 0.212 85 K C -0.547 176.119 176.600 0.110 0.000 1.050 85 K CA 1.826 58.148 56.287 0.059 0.000 0.929 85 K CB -0.793 31.720 32.500 0.021 0.000 0.714 85 K HN 0.174 nan 8.250 nan 0.000 0.443 86 P HA -0.110 nan 4.420 nan 0.000 0.218 86 P C 1.428 178.779 177.300 0.086 0.000 1.149 86 P CA 0.916 64.058 63.100 0.071 0.000 0.817 86 P CB 0.025 31.750 31.700 0.042 0.000 0.785 87 V N -1.030 118.941 119.914 0.096 0.000 2.270 87 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 87 V C 2.428 178.603 176.094 0.135 0.000 1.043 87 V CA 1.713 64.071 62.300 0.097 0.000 1.014 87 V CB -1.555 30.317 31.823 0.082 0.000 0.645 87 V HN -0.008 nan 8.190 nan 0.000 0.447 88 Y N 1.541 121.868 120.300 0.045 0.000 2.114 88 Y HA -0.305 4.243 4.550 -0.003 0.000 0.282 88 Y C 2.412 178.341 175.900 0.048 0.000 1.165 88 Y CA 2.235 60.366 58.100 0.051 0.000 1.148 88 Y CB -0.324 38.157 38.460 0.035 0.000 0.972 88 Y HN 0.314 nan 8.280 nan 0.000 0.504 89 D N -0.843 119.684 120.400 0.213 0.000 2.218 89 D HA -0.159 4.480 4.640 -0.001 0.000 0.204 89 D C 2.363 178.683 176.300 0.034 0.000 0.976 89 D CA 1.562 55.632 54.000 0.117 0.000 0.853 89 D CB -0.430 40.442 40.800 0.119 0.000 0.939 89 D HN 0.496 nan 8.370 nan 0.000 0.481 90 S N -0.618 115.107 115.700 0.041 0.000 2.522 90 S HA 0.020 4.489 4.470 -0.001 0.000 0.227 90 S C 1.015 175.641 174.600 0.043 0.000 0.986 90 S CA -0.106 58.118 58.200 0.039 0.000 0.929 90 S CB -0.093 63.135 63.200 0.047 0.000 0.769 90 S HN 0.080 nan 8.310 nan 0.000 0.529 91 L N 2.684 123.906 121.223 -0.002 0.000 2.416 91 L HA 0.402 4.742 4.340 -0.001 0.000 0.262 91 L C 0.589 177.415 176.870 -0.074 0.000 1.093 91 L CA -0.988 53.857 54.840 0.007 0.000 0.801 91 L CB 0.563 42.603 42.059 -0.031 0.000 1.191 91 L HN 0.374 nan 8.230 nan 0.000 0.459 92 D N 0.737 121.098 120.400 -0.065 0.000 2.398 92 D HA 0.107 4.746 4.640 -0.001 0.000 0.247 92 D C 0.747 176.950 176.300 -0.161 0.000 1.227 92 D CA -0.152 53.788 54.000 -0.100 0.000 0.980 92 D CB 1.346 42.085 40.800 -0.102 0.000 1.106 92 D HN 0.560 nan 8.370 nan 0.000 0.493 93 A N 0.466 123.207 122.820 -0.130 0.000 1.908 93 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 93 A C 2.391 179.865 177.584 -0.182 0.000 1.181 93 A CA 1.594 53.561 52.037 -0.116 0.000 0.627 93 A CB -0.945 18.041 19.000 -0.024 0.000 0.818 93 A HN 0.431 nan 8.150 nan 0.000 0.445 94 V N -0.020 119.709 119.914 -0.309 0.000 2.307 94 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 94 V C 2.600 178.364 176.094 -0.550 0.000 1.045 94 V CA 2.212 64.139 62.300 -0.622 0.000 1.024 94 V CB -0.821 30.484 31.823 -0.862 0.000 0.651 94 V HN 0.532 nan 8.190 nan 0.000 0.449 95 R N -0.337 119.915 120.500 -0.412 0.000 2.152 95 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 95 R C 2.497 178.681 176.300 -0.193 0.000 1.117 95 R CA 1.124 57.035 56.100 -0.314 0.000 0.981 95 R CB -0.322 29.883 30.300 -0.159 0.000 0.870 95 R HN 0.478 nan 8.270 nan 0.000 0.451 96 R N 0.378 120.747 120.500 -0.219 0.000 2.081 96 R HA -0.066 4.274 4.340 -0.001 0.000 0.235 96 R C 2.347 178.619 176.300 -0.047 0.000 1.131 96 R CA 1.345 57.311 56.100 -0.223 0.000 0.960 96 R CB -0.320 29.700 30.300 -0.466 0.000 0.856 96 R HN 0.196 nan 8.270 nan 0.000 0.436 97 A N 1.173 123.931 122.820 -0.103 0.000 1.940 97 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 97 A C 2.346 179.861 177.584 -0.115 0.000 1.176 97 A CA 1.749 53.760 52.037 -0.044 0.000 0.631 97 A CB -0.622 18.414 19.000 0.060 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.446 98 A N -0.704 121.935 122.820 -0.300 0.000 1.933 98 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 98 A C 2.123 179.591 177.584 -0.192 0.000 1.175 98 A CA 1.698 53.465 52.037 -0.451 0.000 0.628 98 A CB -0.534 17.709 19.000 -1.261 0.000 0.814 98 A HN 0.641 nan 8.150 nan 0.000 0.444 99 L N -0.167 121.074 121.223 0.030 0.000 2.093 99 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 99 L C 2.181 179.123 176.870 0.121 0.000 1.085 99 L CA 1.494 56.472 54.840 0.230 0.000 0.755 99 L CB -0.355 41.897 42.059 0.321 0.000 0.904 99 L HN 0.427 nan 8.230 nan 0.000 0.435 100 I N -0.275 120.362 120.570 0.112 0.000 2.226 100 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 100 I C 2.379 178.540 176.117 0.074 0.000 1.100 100 I CA 1.386 62.735 61.300 0.082 0.000 1.374 100 I CB -0.635 37.399 38.000 0.057 0.000 1.057 100 I HN 0.432 nan 8.210 nan 0.000 0.413 101 N N 1.408 120.128 118.700 0.034 0.000 2.069 101 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 101 N C 1.944 177.523 175.510 0.116 0.000 1.031 101 N CA 1.871 54.957 53.050 0.059 0.000 0.852 101 N CB -0.119 38.391 38.487 0.038 0.000 1.018 101 N HN 0.294 nan 8.380 nan 0.000 0.423 102 M N -0.186 119.431 119.600 0.027 0.000 2.159 102 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 102 M C 2.177 178.427 176.300 -0.084 0.000 1.063 102 M CA 0.924 56.150 55.300 -0.123 0.000 1.110 102 M CB -0.032 32.361 32.600 -0.345 0.000 1.374 102 M HN -0.053 nan 8.290 nan 0.000 0.411 103 V N -0.318 119.589 119.914 -0.011 0.000 2.427 103 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 103 V C 2.073 178.205 176.094 0.064 0.000 1.051 103 V CA 1.653 63.952 62.300 -0.002 0.000 1.048 103 V CB -0.704 31.121 31.823 0.004 0.000 0.666 103 V HN 0.373 nan 8.190 nan 0.000 0.456 104 F N 0.639 120.577 119.950 -0.020 0.000 2.126 104 F HA -0.244 4.282 4.527 -0.002 0.000 0.299 104 F C 2.559 178.378 175.800 0.032 0.000 1.096 104 F CA 2.361 60.370 58.000 0.016 0.000 1.255 104 F CB -0.120 38.907 39.000 0.045 0.000 0.997 104 F HN 0.120 nan 8.300 nan 0.000 0.479 105 Q N -0.002 119.968 119.800 0.285 0.000 2.049 105 Q HA -0.159 4.180 4.340 -0.001 0.000 0.198 105 Q C 1.876 177.922 176.000 0.077 0.000 0.971 105 Q CA 1.915 57.846 55.803 0.212 0.000 0.833 105 Q CB -0.037 28.858 28.738 0.261 0.000 0.896 105 Q HN 0.612 nan 8.270 nan 0.000 0.434 106 M N -2.548 117.056 119.600 0.007 0.000 2.306 106 M HA 0.411 4.890 4.480 -0.001 0.000 0.292 106 M C 0.407 176.689 176.300 -0.030 0.000 1.018 106 M CA 0.412 55.707 55.300 -0.009 0.000 1.007 106 M CB 1.405 33.986 32.600 -0.031 0.000 1.510 106 M HN 0.087 nan 8.290 nan 0.000 0.537 107 G N 2.449 111.218 108.800 -0.052 0.000 2.716 107 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G C 0.026 174.898 174.900 -0.046 0.000 1.337 107 G CA 0.105 45.172 45.100 -0.055 0.000 0.829 107 G HN 0.648 nan 8.290 nan 0.000 0.599 108 E N -0.144 120.031 120.200 -0.042 0.000 2.097 108 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 108 E C 2.332 178.922 176.600 -0.017 0.000 1.000 108 E CA 2.290 58.670 56.400 -0.034 0.000 0.804 108 E CB -0.272 29.407 29.700 -0.034 0.000 0.740 108 E HN 0.640 nan 8.360 nan 0.000 0.454 109 T N -0.012 114.536 114.554 -0.010 0.000 2.708 109 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 109 T C 1.772 176.494 174.700 0.037 0.000 1.037 109 T CA 1.294 63.399 62.100 0.009 0.000 1.146 109 T CB -0.721 68.150 68.868 0.004 0.000 0.865 109 T HN 0.443 nan 8.240 nan 0.000 0.435 110 G N 1.136 109.960 108.800 0.040 0.000 2.446 110 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.217 110 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.217 110 G C 1.706 176.697 174.900 0.151 0.000 1.168 110 G CA 0.982 46.143 45.100 0.101 0.000 0.771 110 G HN 0.444 nan 8.290 nan 0.000 0.551 111 V N 1.564 121.470 119.914 -0.014 0.000 2.427 111 V HA -0.070 4.049 4.120 -0.001 0.000 0.248 111 V C 3.284 179.403 176.094 0.041 0.000 1.051 111 V CA 1.748 63.969 62.300 -0.132 0.000 1.048 111 V CB -0.812 30.877 31.823 -0.223 0.000 0.666 111 V HN 0.462 nan 8.190 nan 0.000 0.456 112 A N 0.694 123.542 122.820 0.046 0.000 2.076 112 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 112 A C 2.244 179.889 177.584 0.102 0.000 1.160 112 A CA 1.625 53.695 52.037 0.056 0.000 0.653 112 A CB -0.862 18.154 19.000 0.028 0.000 0.801 112 A HN 0.561 nan 8.150 nan 0.000 0.455 113 G N -2.011 106.888 108.800 0.164 0.000 2.744 113 G HA2 0.105 4.064 3.960 -0.001 0.000 0.211 113 G HA3 0.105 4.064 3.960 -0.001 0.000 0.211 113 G C 0.521 175.512 174.900 0.152 0.000 1.143 113 G CA -0.087 45.097 45.100 0.140 0.000 0.788 113 G HN 0.470 nan 8.290 nan 0.000 0.534 114 F N 2.107 122.038 119.950 -0.031 0.000 2.833 114 F HA 0.158 4.683 4.527 -0.003 0.000 0.327 114 F C 2.015 177.795 175.800 -0.033 0.000 1.184 114 F CA -0.562 57.420 58.000 -0.030 0.000 1.328 114 F CB -0.056 38.912 39.000 -0.054 0.000 1.440 114 F HN -0.040 nan 8.300 nan 0.000 0.569 115 T N -0.405 114.203 114.554 0.089 0.000 2.592 115 T HA -0.290 4.059 4.350 -0.001 0.000 0.267 115 T C 1.952 176.670 174.700 0.030 0.000 1.060 115 T CA 1.877 64.004 62.100 0.045 0.000 1.167 115 T CB -0.134 68.743 68.868 0.015 0.000 0.863 115 T HN 0.405 nan 8.240 nan 0.000 0.431 116 N N 1.034 119.744 118.700 0.016 0.000 2.188 116 N HA -0.030 4.710 4.740 -0.001 0.000 0.184 116 N C 2.209 177.726 175.510 0.012 0.000 1.018 116 N CA 1.197 54.249 53.050 0.004 0.000 0.858 116 N CB -0.519 37.962 38.487 -0.010 0.000 0.989 116 N HN 0.357 nan 8.380 nan 0.000 0.426 117 S N 1.664 117.395 115.700 0.051 0.000 2.382 117 S HA 0.011 4.480 4.470 -0.001 0.000 0.228 117 S C 2.215 176.802 174.600 -0.022 0.000 1.027 117 S CA 0.621 58.843 58.200 0.036 0.000 0.991 117 S CB -0.356 62.914 63.200 0.117 0.000 0.823 117 S HN 0.235 nan 8.310 nan 0.000 0.469 118 L N 1.289 122.512 121.223 0.001 0.000 2.042 118 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 118 L C 2.812 179.664 176.870 -0.029 0.000 1.076 118 L CA 1.443 56.268 54.840 -0.025 0.000 0.749 118 L CB -0.509 41.555 42.059 0.008 0.000 0.893 118 L HN 0.287 nan 8.230 nan 0.000 0.432 119 R N 0.425 120.912 120.500 -0.022 0.000 2.081 119 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 119 R C 2.280 178.543 176.300 -0.062 0.000 1.131 119 R CA 1.546 57.626 56.100 -0.034 0.000 0.960 119 R CB -0.172 30.113 30.300 -0.027 0.000 0.856 119 R HN 0.281 nan 8.270 nan 0.000 0.436 120 M N 0.531 120.092 119.600 -0.065 0.000 2.132 120 M HA -0.146 4.334 4.480 -0.001 0.000 0.263 120 M C 2.251 178.466 176.300 -0.142 0.000 1.065 120 M CA 1.537 56.778 55.300 -0.099 0.000 1.122 120 M CB -0.165 32.393 32.600 -0.070 0.000 1.365 120 M HN 0.170 nan 8.290 nan 0.000 0.411 121 L N -0.417 120.750 121.223 -0.093 0.000 2.046 121 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 121 L C 2.634 179.458 176.870 -0.078 0.000 1.077 121 L CA 1.466 56.288 54.840 -0.031 0.000 0.747 121 L CB -0.702 41.339 42.059 -0.030 0.000 0.896 121 L HN 0.401 nan 8.230 nan 0.000 0.432 122 Q N -0.108 119.654 119.800 -0.063 0.000 2.135 122 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 122 Q C 2.048 177.974 176.000 -0.125 0.000 0.981 122 Q CA 1.520 57.291 55.803 -0.053 0.000 0.856 122 Q CB 0.078 28.797 28.738 -0.031 0.000 0.902 122 Q HN 0.547 nan 8.270 nan 0.000 0.425 123 Q N -0.191 119.501 119.800 -0.180 0.000 2.444 123 Q HA -0.012 4.328 4.340 -0.001 0.000 0.206 123 Q C -0.413 175.358 176.000 -0.383 0.000 0.948 123 Q CA 0.328 56.000 55.803 -0.218 0.000 0.946 123 Q CB 0.388 29.021 28.738 -0.174 0.000 1.027 123 Q HN 0.227 nan 8.270 nan 0.000 0.513 124 K N 0.300 120.310 120.400 -0.650 0.000 3.129 124 K HA -0.192 4.127 4.320 -0.001 0.000 0.273 124 K C -0.673 175.131 176.600 -1.327 0.000 1.123 124 K CA 0.526 55.964 56.287 -1.415 0.000 0.800 124 K CB -1.441 30.488 32.500 -0.950 0.000 1.238 124 K HN 0.251 nan 8.250 nan 0.000 0.492 125 R N 0.460 120.498 120.500 -0.771 0.000 3.171 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.241 125 R C 0.725 176.886 176.300 -0.232 0.000 1.421 125 R CA -0.339 55.509 56.100 -0.421 0.000 1.444 125 R CB -0.153 30.012 30.300 -0.225 0.000 1.247 125 R HN 0.285 nan 8.270 nan 0.000 0.636 126 W N 0.923 122.225 121.300 0.002 0.000 2.333 126 W HA -0.193 4.467 4.660 -0.000 0.000 0.316 126 W C 1.277 177.810 176.519 0.023 0.000 1.215 126 W CA 0.427 57.783 57.345 0.019 0.000 1.278 126 W CB -0.095 29.386 29.460 0.035 0.000 1.154 126 W HN 0.363 nan 8.180 nan 0.000 0.486 127 D N 0.254 120.789 120.400 0.226 0.000 2.144 127 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 127 D C 1.742 178.094 176.300 0.086 0.000 0.984 127 D CA 1.539 55.621 54.000 0.136 0.000 0.834 127 D CB -0.528 40.329 40.800 0.095 0.000 0.955 127 D HN 0.335 nan 8.370 nan 0.000 0.465 128 E N 0.454 120.685 120.200 0.052 0.000 2.107 128 E HA -0.027 4.322 4.350 -0.001 0.000 0.191 128 E C 2.097 178.717 176.600 0.033 0.000 0.982 128 E CA 0.920 57.333 56.400 0.022 0.000 0.809 128 E CB -0.045 29.647 29.700 -0.014 0.000 0.756 128 E HN 0.208 nan 8.360 nan 0.000 0.459 129 A N 1.485 124.335 122.820 0.051 0.000 1.933 129 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 129 A C 2.387 180.024 177.584 0.089 0.000 1.175 129 A CA 1.541 53.608 52.037 0.050 0.000 0.628 129 A CB -0.620 18.407 19.000 0.044 0.000 0.814 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 A N -0.662 122.236 122.820 0.130 0.000 1.933 130 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 130 A C 2.227 179.855 177.584 0.073 0.000 1.175 130 A CA 1.772 53.895 52.037 0.143 0.000 0.628 130 A CB -0.832 18.261 19.000 0.154 0.000 0.814 130 A HN 0.363 nan 8.150 nan 0.000 0.444 131 V N 0.963 120.901 119.914 0.040 0.000 2.358 131 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 131 V C 2.484 178.571 176.094 -0.013 0.000 1.047 131 V CA 2.059 64.353 62.300 -0.010 0.000 1.035 131 V CB -0.794 31.026 31.823 -0.005 0.000 0.658 131 V HN 0.749 nan 8.190 nan 0.000 0.452 132 N N 0.131 118.845 118.700 0.024 0.000 2.188 132 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 132 N C 1.874 177.440 175.510 0.094 0.000 1.018 132 N CA 1.215 54.285 53.050 0.034 0.000 0.858 132 N CB -0.031 38.477 38.487 0.034 0.000 0.989 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.787 122.109 121.223 0.165 0.000 2.131 133 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 133 L C 2.467 179.534 176.870 0.329 0.000 1.092 133 L CA 1.045 56.105 54.840 0.367 0.000 0.759 133 L CB -0.311 42.009 42.059 0.435 0.000 0.903 133 L HN 0.167 nan 8.230 nan 0.000 0.435 134 A N -0.620 122.208 122.820 0.012 0.000 2.066 134 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 134 A C 1.363 178.789 177.584 -0.264 0.000 1.157 134 A CA 0.722 52.505 52.037 -0.423 0.000 0.670 134 A CB -0.198 18.297 19.000 -0.841 0.000 0.804 134 A HN 0.242 nan 8.150 nan 0.000 0.453 135 K N 1.857 122.215 120.400 -0.069 0.000 2.751 135 K HA 0.203 4.522 4.320 -0.001 0.000 0.252 135 K C -0.559 176.062 176.600 0.035 0.000 1.277 135 K CA 0.270 56.543 56.287 -0.023 0.000 1.226 135 K CB -0.297 32.185 32.500 -0.030 0.000 1.658 135 K HN 0.533 nan 8.250 nan 0.000 0.303 136 S N -1.269 114.508 115.700 0.128 0.000 2.570 136 S HA 0.296 4.765 4.470 -0.001 0.000 0.270 136 S C 0.575 175.319 174.600 0.240 0.000 1.149 136 S CA -1.135 57.168 58.200 0.172 0.000 0.837 136 S CB 2.178 65.599 63.200 0.369 0.000 1.124 136 S HN 0.443 nan 8.310 nan 0.000 0.465 137 R N -0.218 120.406 120.500 0.207 0.000 2.081 137 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 137 R C 1.916 178.396 176.300 0.300 0.000 1.131 137 R CA 2.057 58.281 56.100 0.207 0.000 0.960 137 R CB -0.496 29.907 30.300 0.172 0.000 0.856 137 R HN 0.800 nan 8.270 nan 0.000 0.436 138 W N 0.594 122.027 121.300 0.221 0.000 2.304 138 W HA -0.326 4.334 4.660 -0.000 0.000 0.315 138 W C 1.860 178.519 176.519 0.232 0.000 1.233 138 W CA 2.034 59.529 57.345 0.249 0.000 1.261 138 W CB -0.920 28.764 29.460 0.373 0.000 1.150 138 W HN 0.226 nan 8.180 nan 0.000 0.494 139 Y N 1.409 121.682 120.300 -0.045 0.000 2.242 139 Y HA -0.179 4.370 4.550 -0.001 0.000 0.291 139 Y C 2.125 177.924 175.900 -0.168 0.000 1.137 139 Y CA 2.636 60.543 58.100 -0.323 0.000 1.181 139 Y CB -0.885 37.491 38.460 -0.140 0.000 0.989 139 Y HN 0.016 nan 8.280 nan 0.000 0.527 140 N N -0.633 118.127 118.700 0.100 0.000 2.270 140 N HA -0.157 4.582 4.740 -0.001 0.000 0.181 140 N C 1.617 177.088 175.510 -0.065 0.000 1.016 140 N CA 1.189 54.247 53.050 0.014 0.000 0.870 140 N CB -0.019 38.527 38.487 0.098 0.000 0.979 140 N HN 0.348 nan 8.380 nan 0.000 0.431 141 Q N -0.488 119.293 119.800 -0.032 0.000 2.123 141 Q HA 0.059 4.398 4.340 -0.001 0.000 0.196 141 Q C 0.570 176.519 176.000 -0.086 0.000 0.958 141 Q CA 1.083 56.869 55.803 -0.029 0.000 0.841 141 Q CB -0.025 28.740 28.738 0.044 0.000 0.915 141 Q HN 0.417 nan 8.270 nan 0.000 0.455 142 T N -1.741 112.717 114.554 -0.159 0.000 3.466 142 T HA 0.290 4.639 4.350 -0.001 0.000 0.297 142 T C -2.287 172.187 174.700 -0.377 0.000 1.640 142 T CA -1.597 60.387 62.100 -0.194 0.000 1.631 142 T CB 1.167 69.987 68.868 -0.080 0.000 0.928 142 T HN -0.109 nan 8.240 nan 0.000 0.688 143 P HA -0.128 nan 4.420 nan 0.000 0.216 143 P C 1.318 178.341 177.300 -0.463 0.000 1.153 143 P CA 1.224 63.911 63.100 -0.687 0.000 0.858 143 P CB 0.178 31.506 31.700 -0.621 0.000 0.789 144 N N -0.358 118.170 118.700 -0.286 0.000 2.142 144 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 144 N C 2.012 177.417 175.510 -0.176 0.000 1.023 144 N CA 0.938 53.867 53.050 -0.201 0.000 0.852 144 N CB -0.666 37.737 38.487 -0.141 0.000 0.998 144 N HN 0.223 nan 8.380 nan 0.000 0.424 145 R N 0.990 121.399 120.500 -0.151 0.000 2.066 145 R HA 0.023 4.362 4.340 -0.001 0.000 0.232 145 R C 2.086 178.337 176.300 -0.081 0.000 1.131 145 R CA 1.339 57.402 56.100 -0.061 0.000 0.955 145 R CB -0.253 30.067 30.300 0.033 0.000 0.851 145 R HN 0.121 nan 8.270 nan 0.000 0.432 146 A N 1.334 123.960 122.820 -0.323 0.000 1.892 146 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 146 A C 2.087 179.567 177.584 -0.173 0.000 1.188 146 A CA 1.920 53.604 52.037 -0.588 0.000 0.631 146 A CB -0.490 17.778 19.000 -1.220 0.000 0.822 146 A HN 0.388 nan 8.150 nan 0.000 0.447 147 K N -0.727 119.596 120.400 -0.127 0.000 2.063 147 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 147 K C 2.362 178.958 176.600 -0.006 0.000 1.048 147 K CA 1.664 57.954 56.287 0.005 0.000 0.928 147 K CB -0.163 32.313 32.500 -0.039 0.000 0.713 147 K HN 0.446 nan 8.250 nan 0.000 0.442 148 R N -0.064 120.390 120.500 -0.077 0.000 2.073 148 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 148 R C 2.242 178.573 176.300 0.051 0.000 1.134 148 R CA 1.468 57.478 56.100 -0.150 0.000 0.952 148 R CB -0.442 29.582 30.300 -0.459 0.000 0.850 148 R HN 0.031 nan 8.270 nan 0.000 0.433 149 V N 1.419 121.438 119.914 0.174 0.000 2.343 149 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 149 V C 2.259 178.438 176.094 0.140 0.000 1.051 149 V CA 1.659 64.083 62.300 0.206 0.000 1.036 149 V CB -0.383 31.678 31.823 0.396 0.000 0.654 149 V HN 0.283 nan 8.190 nan 0.000 0.451 150 I N -0.001 120.742 120.570 0.288 0.000 2.286 150 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 150 I C 2.494 178.729 176.117 0.197 0.000 1.115 150 I CA 1.713 63.224 61.300 0.352 0.000 1.392 150 I CB -0.520 37.667 38.000 0.312 0.000 1.065 150 I HN 0.313 nan 8.210 nan 0.000 0.418 151 T N -0.237 114.374 114.554 0.096 0.000 2.788 151 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 151 T C 2.017 176.702 174.700 -0.024 0.000 1.044 151 T CA 1.316 63.439 62.100 0.039 0.000 1.139 151 T CB -0.385 68.489 68.868 0.011 0.000 0.867 151 T HN 0.431 nan 8.240 nan 0.000 0.454 152 C N 0.537 119.791 119.300 -0.077 0.000 2.429 152 C HA 0.020 4.479 4.460 -0.001 0.000 0.277 152 C C 2.345 177.153 174.990 -0.304 0.000 1.262 152 C CA 0.254 59.119 59.018 -0.254 0.000 1.733 152 C CB -1.482 26.027 27.740 -0.385 0.000 2.010 152 C HN 0.564 nan 8.230 nan 0.000 0.483 153 F N 0.424 120.297 119.950 -0.128 0.000 2.186 153 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 153 F C 2.813 178.456 175.800 -0.260 0.000 1.090 153 F CA 1.274 59.168 58.000 -0.178 0.000 1.307 153 F CB -0.354 38.661 39.000 0.025 0.000 1.019 153 F HN 0.126 nan 8.300 nan 0.000 0.489 154 R N 0.072 120.618 120.500 0.075 0.000 2.066 154 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 154 R C 2.180 178.408 176.300 -0.119 0.000 1.131 154 R CA 2.016 58.146 56.100 0.050 0.000 0.955 154 R CB -0.417 29.939 30.300 0.093 0.000 0.851 154 R HN 0.333 nan 8.270 nan 0.000 0.432 155 T N -4.456 110.002 114.554 -0.160 0.000 3.014 155 T HA 0.189 4.538 4.350 -0.001 0.000 0.250 155 T C 1.249 175.781 174.700 -0.280 0.000 1.060 155 T CA 0.517 62.511 62.100 -0.177 0.000 1.040 155 T CB 0.853 69.660 68.868 -0.101 0.000 0.971 155 T HN 0.392 nan 8.240 nan 0.000 0.497 156 G N 1.777 110.340 108.800 -0.395 0.000 2.168 156 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.257 156 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.257 156 G C 0.261 174.935 174.900 -0.377 0.000 0.997 156 G CA 0.877 45.716 45.100 -0.436 0.000 0.708 156 G HN 1.252 nan 8.290 nan 0.000 0.520 157 T N -4.658 109.703 114.554 -0.322 0.000 2.888 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.288 157 T C 0.317 174.849 174.700 -0.281 0.000 1.063 157 T CA -0.485 61.453 62.100 -0.270 0.000 1.010 157 T CB 1.337 70.153 68.868 -0.086 0.000 1.214 157 T HN 0.301 nan 8.240 nan 0.000 0.533 158 W N 0.351 121.651 121.300 -0.000 0.000 3.325 158 W HA 0.263 4.923 4.660 -0.001 0.000 0.370 158 W C 0.822 177.399 176.519 0.096 0.000 1.169 158 W CA -0.581 56.800 57.345 0.060 0.000 1.874 158 W CB 0.018 29.494 29.460 0.027 0.000 1.076 158 W HN 0.724 nan 8.180 nan 0.000 0.684 159 D N 0.956 121.480 120.400 0.207 0.000 2.158 159 D HA -0.238 4.401 4.640 -0.001 0.000 0.197 159 D C 2.219 178.586 176.300 0.112 0.000 0.995 159 D CA 1.835 55.916 54.000 0.135 0.000 0.846 159 D CB -0.599 40.239 40.800 0.062 0.000 0.941 159 D HN 0.210 nan 8.370 nan 0.000 0.456 160 A N -0.627 122.247 122.820 0.091 0.000 2.121 160 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 160 A C 1.472 178.954 177.584 -0.170 0.000 1.154 160 A CA 0.868 52.864 52.037 -0.069 0.000 0.679 160 A CB -0.556 18.343 19.000 -0.170 0.000 0.795 160 A HN 0.288 nan 8.150 nan 0.000 0.458 161 Y N -0.465 119.898 120.300 0.104 0.000 2.458 161 Y HA 0.212 4.761 4.550 -0.002 0.000 0.254 161 Y C 0.468 176.394 175.900 0.044 0.000 1.120 161 Y CA 0.038 58.187 58.100 0.082 0.000 1.282 161 Y CB 0.350 38.889 38.460 0.131 0.000 1.109 161 Y HN 0.068 nan 8.280 nan 0.000 0.526 162 K N 1.220 121.729 120.400 0.182 0.000 2.297 162 K HA 0.215 4.534 4.320 -0.001 0.000 0.286 162 K C -0.166 176.466 176.600 0.053 0.000 1.053 162 K CA 0.482 56.829 56.287 0.100 0.000 0.940 162 K CB 0.642 33.198 32.500 0.094 0.000 1.019 162 K HN 0.301 nan 8.250 nan 0.000 0.475 163 N N -0.120 118.601 118.700 0.035 0.000 2.453 163 N HA -0.159 4.580 4.740 -0.001 0.000 0.188 163 N C -0.439 175.079 175.510 0.014 0.000 1.662 163 N CA 0.243 53.302 53.050 0.015 0.000 3.311 163 N CB -0.897 37.592 38.487 0.003 0.000 1.487 163 N HN 0.225 nan 8.380 nan 0.000 1.115 164 L N 0.000 121.237 121.223 0.023 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.856 54.840 0.027 0.000 0.813 164 L CB 0.000 42.082 42.059 0.039 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502