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 239l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKAYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.799 176.300 -0.835 0.000 1.140 1 M CA 0.000 54.833 55.300 -0.778 0.000 0.988 1 M CB 0.000 31.784 32.600 -1.359 0.000 1.302 2 N N 2.411 120.689 118.700 -0.704 0.000 3.039 2 N HA 0.501 5.240 4.740 -0.001 0.000 0.257 2 N C -0.124 175.198 175.510 -0.312 0.000 1.497 2 N CA -0.721 52.103 53.050 -0.377 0.000 0.861 2 N CB 0.239 38.673 38.487 -0.088 0.000 1.479 2 N HN 0.562 nan 8.380 nan 0.000 0.547 3 I N -0.346 120.173 120.570 -0.086 0.000 2.264 3 I HA 0.007 4.177 4.170 -0.001 0.000 0.248 3 I C 1.163 177.152 176.117 -0.213 0.000 1.111 3 I CA 1.361 62.574 61.300 -0.144 0.000 1.382 3 I CB -0.627 37.275 38.000 -0.162 0.000 1.060 3 I HN 0.603 nan 8.210 nan 0.000 0.418 4 F N 0.867 120.723 119.950 -0.157 0.000 2.146 4 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 4 F C 2.516 178.336 175.800 0.033 0.000 1.096 4 F CA 1.722 59.663 58.000 -0.099 0.000 1.275 4 F CB -0.663 38.232 39.000 -0.176 0.000 1.008 4 F HN 0.113 nan 8.300 nan 0.000 0.480 5 E N -0.165 120.089 120.200 0.091 0.000 2.072 5 E HA -0.252 4.098 4.350 -0.001 0.000 0.191 5 E C 2.236 178.777 176.600 -0.098 0.000 0.985 5 E CA 1.236 57.622 56.400 -0.022 0.000 0.801 5 E CB -0.247 29.358 29.700 -0.158 0.000 0.750 5 E HN 0.383 nan 8.360 nan 0.000 0.452 6 M N 0.604 120.058 119.600 -0.244 0.000 2.065 6 M HA -0.212 4.267 4.480 -0.001 0.000 0.259 6 M C 2.113 178.325 176.300 -0.146 0.000 1.069 6 M CA 1.607 56.688 55.300 -0.366 0.000 1.110 6 M CB -0.054 32.277 32.600 -0.448 0.000 1.328 6 M HN 0.130 nan 8.290 nan 0.000 0.405 7 L N -0.359 120.804 121.223 -0.099 0.000 2.201 7 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 7 L C 2.565 179.393 176.870 -0.071 0.000 1.105 7 L CA 0.952 55.735 54.840 -0.096 0.000 0.775 7 L CB -0.550 41.357 42.059 -0.253 0.000 0.913 7 L HN 0.340 nan 8.230 nan 0.000 0.440 8 R N 0.788 121.297 120.500 0.014 0.000 2.120 8 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 8 R C 2.012 178.297 176.300 -0.026 0.000 1.123 8 R CA 1.516 57.580 56.100 -0.060 0.000 0.975 8 R CB -0.386 29.940 30.300 0.044 0.000 0.866 8 R HN 0.278 nan 8.270 nan 0.000 0.446 9 I N 0.386 120.973 120.570 0.029 0.000 2.286 9 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 9 I C 1.423 177.591 176.117 0.085 0.000 1.104 9 I CA 1.386 62.730 61.300 0.074 0.000 1.397 9 I CB -0.276 37.821 38.000 0.160 0.000 1.072 9 I HN 0.183 nan 8.210 nan 0.000 0.417 10 D N 0.491 120.963 120.400 0.121 0.000 2.144 10 D HA -0.136 4.504 4.640 -0.001 0.000 0.200 10 D C 2.093 178.438 176.300 0.074 0.000 0.978 10 D CA 1.094 55.168 54.000 0.123 0.000 0.833 10 D CB -0.040 40.869 40.800 0.181 0.000 0.961 10 D HN 0.353 nan 8.370 nan 0.000 0.470 11 E N 0.009 120.228 120.200 0.031 0.000 2.251 11 E HA 0.211 4.561 4.350 -0.001 0.000 0.194 11 E C 1.414 178.017 176.600 0.004 0.000 0.964 11 E CA 0.571 56.997 56.400 0.044 0.000 0.868 11 E CB 0.568 30.293 29.700 0.043 0.000 0.828 11 E HN 0.198 nan 8.360 nan 0.000 0.481 12 G N 1.503 110.279 108.800 -0.041 0.000 2.725 12 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.220 12 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.220 12 G C -1.054 173.800 174.900 -0.075 0.000 1.357 12 G CA -0.166 44.896 45.100 -0.063 0.000 0.866 12 G HN 0.178 nan 8.290 nan 0.000 0.548 13 L N 0.209 121.388 121.223 -0.073 0.000 2.446 13 L HA 0.811 5.150 4.340 -0.001 0.000 0.268 13 L C -0.126 176.717 176.870 -0.045 0.000 0.975 13 L CA -0.751 54.062 54.840 -0.046 0.000 0.848 13 L CB 1.436 43.473 42.059 -0.037 0.000 1.225 13 L HN 0.745 nan 8.230 nan 0.000 0.410 14 R N 5.907 126.408 120.500 0.002 0.000 2.476 14 R HA 0.463 4.802 4.340 -0.001 0.000 0.305 14 R C 0.065 176.443 176.300 0.130 0.000 0.965 14 R CA -0.681 55.432 56.100 0.021 0.000 0.867 14 R CB 1.828 32.056 30.300 -0.120 0.000 1.176 14 R HN 0.711 nan 8.270 nan 0.000 0.447 15 L N 1.355 122.630 121.223 0.087 0.000 2.558 15 L HA 0.112 4.451 4.340 -0.001 0.000 0.225 15 L C 0.441 177.373 176.870 0.103 0.000 1.128 15 L CA 0.559 55.451 54.840 0.087 0.000 0.868 15 L CB -0.108 41.982 42.059 0.052 0.000 1.006 15 L HN 0.345 nan 8.230 nan 0.000 0.454 16 K N 1.011 121.493 120.400 0.137 0.000 2.345 16 K HA 0.550 4.869 4.320 -0.001 0.000 0.255 16 K C -0.389 176.353 176.600 0.237 0.000 0.934 16 K CA -0.441 55.931 56.287 0.142 0.000 0.801 16 K CB 1.684 34.246 32.500 0.104 0.000 1.137 16 K HN -0.027 nan 8.250 nan 0.000 0.424 17 A N 3.869 126.799 122.820 0.183 0.000 2.580 17 A HA 0.271 4.591 4.320 -0.001 0.000 0.244 17 A C -0.772 176.991 177.584 0.299 0.000 1.045 17 A CA 0.721 52.872 52.037 0.191 0.000 0.761 17 A CB -0.831 18.238 19.000 0.116 0.000 0.962 17 A HN 0.749 nan 8.150 nan 0.000 0.512 18 Y N -0.080 120.333 120.300 0.188 0.000 2.677 18 Y HA 0.761 5.311 4.550 -0.001 0.000 0.334 18 Y C -0.535 175.408 175.900 0.072 0.000 1.154 18 Y CA -1.625 56.552 58.100 0.127 0.000 1.070 18 Y CB 1.206 39.707 38.460 0.069 0.000 1.294 18 Y HN 0.540 nan 8.280 nan 0.000 0.475 19 K N 1.626 122.103 120.400 0.129 0.000 2.164 19 K HA 0.285 4.604 4.320 -0.001 0.000 0.258 19 K C -0.956 175.686 176.600 0.070 0.000 0.951 19 K CA -0.929 55.282 56.287 -0.127 0.000 0.844 19 K CB 1.310 33.625 32.500 -0.308 0.000 1.099 19 K HN 0.781 nan 8.250 nan 0.000 0.435 20 D N 0.445 120.812 120.400 -0.056 0.000 2.380 20 D HA -0.116 4.523 4.640 -0.001 0.000 0.254 20 D C 1.041 177.324 176.300 -0.028 0.000 1.288 20 D CA -0.136 53.893 54.000 0.049 0.000 1.008 20 D CB 0.212 41.038 40.800 0.044 0.000 1.099 20 D HN 0.587 nan 8.370 nan 0.000 0.537 21 T N -2.766 111.782 114.554 -0.010 0.000 3.155 21 T HA -0.067 4.282 4.350 -0.001 0.000 0.264 21 T C 0.726 175.360 174.700 -0.111 0.000 1.160 21 T CA 0.788 62.864 62.100 -0.040 0.000 1.075 21 T CB -0.233 68.634 68.868 -0.001 0.000 0.921 21 T HN 0.435 nan 8.240 nan 0.000 0.533 22 E N -0.151 119.911 120.200 -0.229 0.000 2.601 22 E HA 0.269 4.619 4.350 -0.001 0.000 0.219 22 E C 1.347 177.538 176.600 -0.681 0.000 0.964 22 E CA 0.369 56.513 56.400 -0.427 0.000 1.050 22 E CB 0.774 30.129 29.700 -0.575 0.000 1.068 22 E HN 0.590 nan 8.360 nan 0.000 0.496 23 G N 1.648 110.168 108.800 -0.468 0.000 2.136 23 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.242 23 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.242 23 G C -0.247 174.414 174.900 -0.399 0.000 0.989 23 G CA 0.186 45.050 45.100 -0.393 0.000 0.682 23 G HN 0.120 nan 8.290 nan 0.000 0.522 24 Y N -0.548 119.641 120.300 -0.185 0.000 2.320 24 Y HA 0.630 5.179 4.550 -0.001 0.000 0.324 24 Y C 0.790 176.536 175.900 -0.258 0.000 1.190 24 Y CA -2.161 55.822 58.100 -0.194 0.000 1.215 24 Y CB 0.433 38.841 38.460 -0.086 0.000 1.221 24 Y HN 0.159 nan 8.280 nan 0.000 0.486 25 Y N 1.223 121.586 120.300 0.105 0.000 2.544 25 Y HA 0.277 4.826 4.550 -0.001 0.000 0.330 25 Y C 0.679 176.491 175.900 -0.146 0.000 1.136 25 Y CA 0.452 58.523 58.100 -0.048 0.000 1.417 25 Y CB 0.262 38.708 38.460 -0.022 0.000 1.229 25 Y HN 0.530 nan 8.280 nan 0.000 0.532 26 T N 4.450 118.866 114.554 -0.230 0.000 2.838 26 T HA 0.740 5.090 4.350 -0.001 0.000 0.292 26 T C -1.222 173.205 174.700 -0.454 0.000 1.113 26 T CA -0.744 61.124 62.100 -0.385 0.000 1.008 26 T CB 2.039 70.520 68.868 -0.645 0.000 1.259 26 T HN 0.533 nan 8.240 nan 0.000 0.520 27 I N -0.818 119.664 120.570 -0.147 0.000 3.021 27 I HA 0.514 4.683 4.170 -0.001 0.000 0.305 27 I C 0.451 176.715 176.117 0.246 0.000 1.434 27 I CA 0.297 61.667 61.300 0.117 0.000 0.969 27 I CB 1.535 39.606 38.000 0.119 0.000 1.328 27 I HN 0.917 nan 8.210 nan 0.000 0.486 28 G N 4.406 113.359 108.800 0.255 0.000 2.556 28 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.283 28 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.283 28 G C -0.156 174.836 174.900 0.154 0.000 1.177 28 G CA 0.346 45.548 45.100 0.171 0.000 0.978 28 G HN 0.741 nan 8.290 nan 0.000 0.554 29 I N 2.673 123.279 120.570 0.061 0.000 2.448 29 I HA 0.480 4.649 4.170 -0.001 0.000 0.284 29 I C 1.361 177.551 176.117 0.123 0.000 1.135 29 I CA 0.695 61.937 61.300 -0.097 0.000 1.207 29 I CB 0.250 37.865 38.000 -0.641 0.000 1.548 29 I HN 1.794 nan 8.210 nan 0.000 0.543 30 G N 2.796 111.747 108.800 0.252 0.000 2.273 30 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.280 30 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.280 30 G C 0.063 175.102 174.900 0.232 0.000 1.047 30 G CA 0.017 45.306 45.100 0.315 0.000 0.869 30 G HN 0.756 nan 8.290 nan 0.000 0.502 31 H N -0.459 118.675 119.070 0.107 0.000 2.761 31 H HA 0.535 5.090 4.556 -0.001 0.000 0.284 31 H C 0.646 175.963 175.328 -0.019 0.000 1.105 31 H CA -0.909 55.158 56.048 0.032 0.000 1.352 31 H CB 0.569 30.370 29.762 0.065 0.000 1.423 31 H HN 0.374 nan 8.280 nan 0.000 0.464 32 L N 5.654 126.649 121.223 -0.380 0.000 2.513 32 L HA 0.057 4.397 4.340 -0.001 0.000 0.272 32 L C -0.278 176.427 176.870 -0.275 0.000 1.187 32 L CA 0.574 55.256 54.840 -0.263 0.000 0.895 32 L CB 0.234 42.158 42.059 -0.225 0.000 1.147 32 L HN 0.886 nan 8.230 nan 0.000 0.483 33 L N 3.243 124.413 121.223 -0.088 0.000 2.388 33 L HA 0.303 4.643 4.340 -0.001 0.000 0.209 33 L C 0.713 177.557 176.870 -0.042 0.000 1.061 33 L CA 0.516 55.337 54.840 -0.030 0.000 0.834 33 L CB 0.126 42.213 42.059 0.046 0.000 1.029 33 L HN 0.796 nan 8.230 nan 0.000 0.473 34 T N -1.925 112.613 114.554 -0.027 0.000 2.893 34 T HA 0.199 4.548 4.350 -0.001 0.000 0.337 34 T C -0.185 174.451 174.700 -0.106 0.000 1.587 34 T CA -0.611 61.457 62.100 -0.054 0.000 1.066 34 T CB 1.596 70.464 68.868 -0.001 0.000 1.414 34 T HN -0.057 nan 8.240 nan 0.000 0.488 35 K N 0.984 121.227 120.400 -0.261 0.000 2.067 35 K HA 0.160 4.479 4.320 -0.001 0.000 0.203 35 K C 1.017 177.549 176.600 -0.114 0.000 1.048 35 K CA 0.442 56.400 56.287 -0.547 0.000 0.954 35 K CB -0.208 31.865 32.500 -0.712 0.000 0.737 35 K HN 0.575 nan 8.250 nan 0.000 0.444 36 S N 2.584 118.263 115.700 -0.035 0.000 2.810 36 S HA -0.031 4.438 4.470 -0.001 0.000 0.329 36 S C -1.799 172.909 174.600 0.179 0.000 1.231 36 S CA -1.033 57.199 58.200 0.054 0.000 1.042 36 S CB 0.443 63.656 63.200 0.022 0.000 0.756 36 S HN 0.012 nan 8.310 nan 0.000 0.504 37 P HA 0.008 nan 4.420 nan 0.000 0.234 37 P C 0.165 177.647 177.300 0.304 0.000 1.162 37 P CA 0.457 63.702 63.100 0.240 0.000 0.759 37 P CB -0.096 31.689 31.700 0.143 0.000 0.813 38 S N 0.025 115.830 115.700 0.175 0.000 2.452 38 S HA 0.228 4.697 4.470 -0.001 0.000 0.284 38 S C 0.943 175.448 174.600 -0.158 0.000 1.171 38 S CA -0.761 57.469 58.200 0.050 0.000 1.064 38 S CB 0.213 63.420 63.200 0.012 0.000 0.967 38 S HN -0.091 nan 8.310 nan 0.000 0.484 39 L N 5.823 126.877 121.223 -0.281 0.000 2.275 39 L HA 0.077 4.416 4.340 -0.001 0.000 0.215 39 L C 1.647 178.336 176.870 -0.301 0.000 1.119 39 L CA 1.675 56.187 54.840 -0.547 0.000 0.790 39 L CB -0.364 41.499 42.059 -0.327 0.000 0.919 39 L HN 0.644 nan 8.230 nan 0.000 0.443 40 N N -0.197 118.403 118.700 -0.166 0.000 2.333 40 N HA 0.025 4.765 4.740 -0.001 0.000 0.178 40 N C 1.827 177.274 175.510 -0.106 0.000 1.018 40 N CA 1.099 54.082 53.050 -0.113 0.000 0.882 40 N CB -0.096 38.352 38.487 -0.064 0.000 0.984 40 N HN 0.475 nan 8.380 nan 0.000 0.434 41 A N 1.241 123.999 122.820 -0.104 0.000 1.972 41 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 41 A C 2.360 179.886 177.584 -0.096 0.000 1.169 41 A CA 1.719 53.710 52.037 -0.076 0.000 0.635 41 A CB -0.575 18.397 19.000 -0.047 0.000 0.810 41 A HN 0.291 nan 8.150 nan 0.000 0.446 42 A N 0.025 122.736 122.820 -0.181 0.000 1.858 42 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 42 A C 2.105 179.611 177.584 -0.129 0.000 1.190 42 A CA 1.860 53.776 52.037 -0.202 0.000 0.617 42 A CB -0.461 18.230 19.000 -0.514 0.000 0.827 42 A HN 0.521 nan 8.150 nan 0.000 0.443 43 K N -0.308 120.006 120.400 -0.142 0.000 2.147 43 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 43 K C 2.440 179.010 176.600 -0.050 0.000 1.049 43 K CA 1.333 57.570 56.287 -0.083 0.000 0.936 43 K CB -0.180 32.272 32.500 -0.080 0.000 0.722 43 K HN 0.485 nan 8.250 nan 0.000 0.446 44 S N 0.941 116.610 115.700 -0.053 0.000 2.355 44 S HA -0.148 4.322 4.470 -0.001 0.000 0.222 44 S C 1.833 176.422 174.600 -0.019 0.000 1.031 44 S CA 1.106 59.287 58.200 -0.032 0.000 0.993 44 S CB -0.084 63.097 63.200 -0.032 0.000 0.859 44 S HN 0.172 nan 8.310 nan 0.000 0.453 45 E N 1.016 121.204 120.200 -0.020 0.000 2.085 45 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 45 E C 2.075 178.685 176.600 0.017 0.000 0.994 45 E CA 0.924 57.325 56.400 0.001 0.000 0.801 45 E CB -0.714 28.988 29.700 0.004 0.000 0.743 45 E HN 0.502 nan 8.360 nan 0.000 0.453 46 L N 1.920 123.147 121.223 0.008 0.000 2.012 46 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 46 L C 1.484 178.358 176.870 0.007 0.000 1.073 46 L CA 1.990 56.840 54.840 0.017 0.000 0.748 46 L CB -0.577 41.486 42.059 0.008 0.000 0.891 46 L HN -0.077 nan 8.230 nan 0.000 0.431 47 D N -0.404 119.995 120.400 -0.001 0.000 2.178 47 D HA -0.216 4.424 4.640 -0.001 0.000 0.202 47 D C 2.098 178.398 176.300 0.000 0.000 0.974 47 D CA 1.374 55.373 54.000 -0.002 0.000 0.841 47 D CB -0.091 40.706 40.800 -0.006 0.000 0.953 47 D HN 0.478 nan 8.370 nan 0.000 0.478 48 K N 0.968 121.370 120.400 0.002 0.000 2.057 48 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 48 K C 1.964 178.570 176.600 0.009 0.000 1.049 48 K CA 1.340 57.630 56.287 0.005 0.000 0.931 48 K CB -0.011 32.492 32.500 0.005 0.000 0.714 48 K HN 0.011 nan 8.250 nan 0.000 0.440 49 A N 0.897 123.726 122.820 0.015 0.000 1.929 49 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 49 A C 1.970 179.545 177.584 -0.014 0.000 1.176 49 A CA 1.046 53.088 52.037 0.009 0.000 0.628 49 A CB -0.254 18.759 19.000 0.020 0.000 0.816 49 A HN 0.315 nan 8.150 nan 0.000 0.444 50 I N -1.468 119.094 120.570 -0.013 0.000 2.703 50 I HA 0.118 4.288 4.170 -0.001 0.000 0.259 50 I C 1.766 177.880 176.117 -0.005 0.000 1.151 50 I CA 1.337 62.630 61.300 -0.013 0.000 1.470 50 I CB -1.266 36.729 38.000 -0.009 0.000 1.112 50 I HN 0.527 nan 8.210 nan 0.000 0.437 51 G N 2.699 111.498 108.800 -0.002 0.000 2.142 51 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.225 51 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.225 51 G C 0.349 175.249 174.900 -0.001 0.000 1.015 51 G CA 0.411 45.511 45.100 -0.001 0.000 0.716 51 G HN 0.593 nan 8.290 nan 0.000 0.508 52 R N -2.207 118.292 120.500 -0.001 0.000 2.741 52 R HA 0.466 4.806 4.340 -0.001 0.000 0.274 52 R C -1.061 175.238 176.300 -0.001 0.000 1.029 52 R CA -0.952 55.148 56.100 -0.000 0.000 0.880 52 R CB 0.116 30.416 30.300 0.001 0.000 1.264 52 R HN -0.001 nan 8.270 nan 0.000 0.465 53 N N 0.868 119.567 118.700 -0.001 0.000 2.466 53 N HA 0.017 4.756 4.740 -0.001 0.000 0.263 53 N C 0.813 176.323 175.510 -0.000 0.000 1.178 53 N CA 0.379 53.428 53.050 -0.002 0.000 0.983 53 N CB 1.203 39.689 38.487 -0.002 0.000 1.331 53 N HN 0.663 nan 8.380 nan 0.000 0.500 54 T N -0.100 114.454 114.554 -0.000 0.000 2.896 54 T HA -0.066 4.283 4.350 -0.001 0.000 0.263 54 T C 1.000 175.702 174.700 0.004 0.000 1.050 54 T CA 0.462 62.564 62.100 0.003 0.000 1.140 54 T CB -0.122 68.750 68.868 0.006 0.000 0.877 54 T HN 0.480 nan 8.240 nan 0.000 0.457 55 N N 0.749 119.448 118.700 -0.001 0.000 2.754 55 N HA -0.142 4.597 4.740 -0.001 0.000 0.248 55 N C 0.871 176.383 175.510 0.004 0.000 1.093 55 N CA 1.480 54.530 53.050 -0.001 0.000 0.699 55 N CB -1.617 36.872 38.487 0.003 0.000 1.016 55 N HN 1.157 nan 8.380 nan 0.000 0.552 56 G N -2.750 106.051 108.800 0.002 0.000 2.155 56 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.257 56 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.257 56 G C -0.014 174.907 174.900 0.034 0.000 0.983 56 G CA 0.582 45.689 45.100 0.012 0.000 0.676 56 G HN 0.796 nan 8.290 nan 0.000 0.528 57 V N 1.364 121.296 119.914 0.029 0.000 2.789 57 V HA 0.802 4.921 4.120 -0.001 0.000 0.311 57 V C 0.404 176.517 176.094 0.033 0.000 1.073 57 V CA -0.423 61.900 62.300 0.038 0.000 0.921 57 V CB 2.057 33.900 31.823 0.033 0.000 1.009 57 V HN 0.709 nan 8.190 nan 0.000 0.426 58 I N 0.605 121.199 120.570 0.040 0.000 3.002 58 I HA 0.865 5.035 4.170 -0.001 0.000 0.310 58 I C 0.202 176.339 176.117 0.032 0.000 1.087 58 I CA -0.587 60.733 61.300 0.033 0.000 1.017 58 I CB 2.472 40.492 38.000 0.033 0.000 1.226 58 I HN 0.670 nan 8.210 nan 0.000 0.443 59 T N -0.642 113.927 114.554 0.026 0.000 2.862 59 T HA 0.310 4.659 4.350 -0.001 0.000 0.276 59 T C 0.802 175.520 174.700 0.030 0.000 0.974 59 T CA -0.391 61.723 62.100 0.025 0.000 0.966 59 T CB 1.724 70.603 68.868 0.018 0.000 1.072 59 T HN 0.902 nan 8.240 nan 0.000 0.538 60 K N 0.094 120.511 120.400 0.028 0.000 2.009 60 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 60 K C 1.701 178.326 176.600 0.041 0.000 1.049 60 K CA 1.926 58.233 56.287 0.034 0.000 0.929 60 K CB -0.463 32.052 32.500 0.026 0.000 0.714 60 K HN 0.637 nan 8.250 nan 0.000 0.440 61 D N 0.665 121.083 120.400 0.031 0.000 2.116 61 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 61 D C 1.743 178.065 176.300 0.037 0.000 0.998 61 D CA 1.443 55.461 54.000 0.030 0.000 0.836 61 D CB -0.041 40.770 40.800 0.018 0.000 0.951 61 D HN 0.349 nan 8.370 nan 0.000 0.449 62 E N 0.088 120.307 120.200 0.030 0.000 2.058 62 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 62 E C 2.129 178.751 176.600 0.038 0.000 0.997 62 E CA 1.081 57.497 56.400 0.026 0.000 0.801 62 E CB -0.140 29.570 29.700 0.017 0.000 0.746 62 E HN 0.239 nan 8.360 nan 0.000 0.450 63 A N 1.463 124.314 122.820 0.052 0.000 1.908 63 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 63 A C 1.940 179.605 177.584 0.134 0.000 1.181 63 A CA 1.757 53.839 52.037 0.074 0.000 0.627 63 A CB -0.519 18.522 19.000 0.068 0.000 0.818 63 A HN 0.198 nan 8.150 nan 0.000 0.445 64 E N -0.780 119.504 120.200 0.141 0.000 2.150 64 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 64 E C 2.061 178.784 176.600 0.205 0.000 0.985 64 E CA 1.230 57.762 56.400 0.221 0.000 0.814 64 E CB -0.087 29.698 29.700 0.142 0.000 0.752 64 E HN 0.696 nan 8.360 nan 0.000 0.466 65 K N 1.076 121.547 120.400 0.119 0.000 2.025 65 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 65 K C 2.076 178.738 176.600 0.103 0.000 1.049 65 K CA 0.794 57.132 56.287 0.086 0.000 0.933 65 K CB 0.013 32.538 32.500 0.041 0.000 0.714 65 K HN 0.060 nan 8.250 nan 0.000 0.438 66 L N 0.310 121.578 121.223 0.075 0.000 2.083 66 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 66 L C 2.443 179.459 176.870 0.242 0.000 1.083 66 L CA 0.833 55.685 54.840 0.021 0.000 0.752 66 L CB -0.506 41.431 42.059 -0.204 0.000 0.899 66 L HN 0.234 nan 8.230 nan 0.000 0.433 67 F N 1.474 121.515 119.950 0.152 0.000 2.134 67 F HA -0.180 4.346 4.527 -0.001 0.000 0.299 67 F C 2.441 178.430 175.800 0.316 0.000 1.097 67 F CA 1.307 59.474 58.000 0.278 0.000 1.264 67 F CB -0.591 38.566 39.000 0.260 0.000 1.001 67 F HN 0.110 nan 8.300 nan 0.000 0.479 68 N N 0.599 119.460 118.700 0.268 0.000 2.069 68 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 68 N C 1.862 177.466 175.510 0.156 0.000 1.031 68 N CA 1.670 54.830 53.050 0.183 0.000 0.852 68 N CB -0.542 38.008 38.487 0.105 0.000 1.018 68 N HN 0.511 nan 8.380 nan 0.000 0.423 69 Q N 0.396 120.287 119.800 0.151 0.000 2.050 69 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 69 Q C 1.189 177.274 176.000 0.141 0.000 0.980 69 Q CA 1.241 57.116 55.803 0.120 0.000 0.840 69 Q CB -0.045 28.748 28.738 0.093 0.000 0.898 69 Q HN 0.358 nan 8.270 nan 0.000 0.424 70 D N -0.065 120.470 120.400 0.224 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 70 D C 1.998 178.447 176.300 0.249 0.000 0.978 70 D CA 0.835 54.970 54.000 0.225 0.000 0.833 70 D CB -0.134 40.836 40.800 0.283 0.000 0.961 70 D HN 0.054 nan 8.370 nan 0.000 0.470 71 V N 1.113 121.163 119.914 0.228 0.000 2.358 71 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 71 V C 2.154 178.252 176.094 0.007 0.000 1.047 71 V CA 1.856 64.168 62.300 0.020 0.000 1.035 71 V CB -0.476 31.010 31.823 -0.561 0.000 0.658 71 V HN 0.089 nan 8.190 nan 0.000 0.452 72 D N 0.372 120.794 120.400 0.037 0.000 2.123 72 D HA -0.173 4.467 4.640 -0.001 0.000 0.196 72 D C 2.099 178.413 176.300 0.024 0.000 0.992 72 D CA 1.595 55.616 54.000 0.035 0.000 0.833 72 D CB -0.166 40.666 40.800 0.054 0.000 0.954 72 D HN 0.372 nan 8.370 nan 0.000 0.455 73 A N 0.227 123.069 122.820 0.038 0.000 1.972 73 A HA 0.053 4.373 4.320 -0.001 0.000 0.219 73 A C 2.324 179.910 177.584 0.003 0.000 1.169 73 A CA 2.011 54.058 52.037 0.016 0.000 0.635 73 A CB -0.922 18.088 19.000 0.017 0.000 0.810 73 A HN 0.335 nan 8.150 nan 0.000 0.446 74 A N -0.544 122.293 122.820 0.028 0.000 1.873 74 A HA 0.013 4.333 4.320 -0.001 0.000 0.215 74 A C 2.223 179.794 177.584 -0.021 0.000 1.186 74 A CA 1.719 53.773 52.037 0.029 0.000 0.616 74 A CB -0.936 18.138 19.000 0.123 0.000 0.823 74 A HN 0.365 nan 8.150 nan 0.000 0.442 75 V N 0.004 119.895 119.914 -0.038 0.000 2.295 75 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 75 V C 2.657 178.667 176.094 -0.141 0.000 1.049 75 V CA 2.294 64.526 62.300 -0.113 0.000 1.024 75 V CB -0.796 30.977 31.823 -0.083 0.000 0.648 75 V HN 0.514 nan 8.190 nan 0.000 0.447 76 R N -0.097 120.356 120.500 -0.078 0.000 2.096 76 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 76 R C 2.451 178.707 176.300 -0.072 0.000 1.127 76 R CA 1.354 57.413 56.100 -0.070 0.000 0.968 76 R CB -0.772 29.507 30.300 -0.036 0.000 0.861 76 R HN 0.609 nan 8.270 nan 0.000 0.440 77 G N 1.112 109.877 108.800 -0.060 0.000 2.418 77 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 77 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 77 G C 1.431 176.290 174.900 -0.068 0.000 1.158 77 G CA 0.571 45.640 45.100 -0.051 0.000 0.771 77 G HN 0.168 nan 8.290 nan 0.000 0.545 78 I N 0.461 120.967 120.570 -0.107 0.000 2.179 78 I HA -0.139 4.031 4.170 -0.001 0.000 0.242 78 I C 2.593 178.618 176.117 -0.153 0.000 1.088 78 I CA 0.831 62.048 61.300 -0.138 0.000 1.357 78 I CB -0.187 37.663 38.000 -0.251 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N -0.131 120.972 121.223 -0.200 0.000 2.362 79 L HA -0.146 4.193 4.340 -0.001 0.000 0.219 79 L C 2.560 179.387 176.870 -0.072 0.000 1.134 79 L CA 0.944 55.694 54.840 -0.149 0.000 0.807 79 L CB -0.556 41.412 42.059 -0.152 0.000 0.927 79 L HN 0.190 nan 8.230 nan 0.000 0.447 80 R N -0.343 120.120 120.500 -0.062 0.000 2.173 80 R HA 0.028 4.367 4.340 -0.001 0.000 0.208 80 R C 0.904 177.188 176.300 -0.025 0.000 1.035 80 R CA -0.016 56.062 56.100 -0.036 0.000 1.004 80 R CB 0.097 30.378 30.300 -0.032 0.000 0.917 80 R HN 0.252 nan 8.270 nan 0.000 0.462 81 N N 0.758 119.440 118.700 -0.029 0.000 2.430 81 N HA 0.019 4.759 4.740 -0.001 0.000 0.265 81 N C 0.467 175.976 175.510 -0.003 0.000 1.100 81 N CA 0.196 53.238 53.050 -0.014 0.000 0.961 81 N CB 1.703 40.182 38.487 -0.012 0.000 1.075 81 N HN 0.079 nan 8.380 nan 0.000 0.478 82 A N 4.855 127.676 122.820 0.001 0.000 1.940 82 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 82 A C 1.950 179.542 177.584 0.014 0.000 1.176 82 A CA 1.540 53.581 52.037 0.007 0.000 0.631 82 A CB -0.102 18.901 19.000 0.005 0.000 0.814 82 A HN 0.751 nan 8.150 nan 0.000 0.446 83 K N -0.511 119.898 120.400 0.015 0.000 2.167 83 K HA 0.191 4.511 4.320 -0.001 0.000 0.203 83 K C 1.668 178.287 176.600 0.033 0.000 1.052 83 K CA 0.808 57.108 56.287 0.022 0.000 0.956 83 K CB -0.154 32.359 32.500 0.023 0.000 0.735 83 K HN 0.495 nan 8.250 nan 0.000 0.451 84 L N 0.262 121.505 121.223 0.033 0.000 2.202 84 L HA 0.051 4.391 4.340 -0.001 0.000 0.205 84 L C 2.351 179.274 176.870 0.089 0.000 1.083 84 L CA 0.619 55.492 54.840 0.054 0.000 0.790 84 L CB -0.327 41.754 42.059 0.036 0.000 0.942 84 L HN 0.065 nan 8.230 nan 0.000 0.452 85 K N 0.949 121.381 120.400 0.054 0.000 2.059 85 K HA -0.184 4.135 4.320 -0.001 0.000 0.212 85 K C -0.557 176.123 176.600 0.132 0.000 1.050 85 K CA 1.936 58.265 56.287 0.070 0.000 0.927 85 K CB -0.766 31.749 32.500 0.025 0.000 0.714 85 K HN 0.181 nan 8.250 nan 0.000 0.447 86 P HA -0.093 nan 4.420 nan 0.000 0.217 86 P C 1.484 178.844 177.300 0.101 0.000 1.151 86 P CA 0.954 64.105 63.100 0.084 0.000 0.828 86 P CB -0.002 31.729 31.700 0.051 0.000 0.788 87 V N -0.626 119.353 119.914 0.109 0.000 2.261 87 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 87 V C 2.555 178.740 176.094 0.150 0.000 1.047 87 V CA 1.819 64.185 62.300 0.109 0.000 1.015 87 V CB -1.624 30.257 31.823 0.095 0.000 0.642 87 V HN -0.030 nan 8.190 nan 0.000 0.446 88 Y N 1.557 121.891 120.300 0.057 0.000 2.114 88 Y HA -0.309 4.239 4.550 -0.002 0.000 0.282 88 Y C 2.424 178.358 175.900 0.056 0.000 1.165 88 Y CA 2.246 60.383 58.100 0.062 0.000 1.148 88 Y CB -0.375 38.113 38.460 0.046 0.000 0.972 88 Y HN 0.320 nan 8.280 nan 0.000 0.504 89 D N -0.815 119.730 120.400 0.242 0.000 2.182 89 D HA -0.169 4.471 4.640 -0.001 0.000 0.201 89 D C 2.368 178.697 176.300 0.048 0.000 0.986 89 D CA 1.614 55.698 54.000 0.141 0.000 0.847 89 D CB -0.456 40.423 40.800 0.131 0.000 0.942 89 D HN 0.514 nan 8.370 nan 0.000 0.467 90 S N -0.533 115.198 115.700 0.051 0.000 2.489 90 S HA 0.013 4.483 4.470 -0.001 0.000 0.228 90 S C 1.094 175.724 174.600 0.051 0.000 0.995 90 S CA -0.093 58.136 58.200 0.048 0.000 0.934 90 S CB -0.185 63.049 63.200 0.058 0.000 0.771 90 S HN 0.104 nan 8.310 nan 0.000 0.522 91 L N 3.145 124.370 121.223 0.005 0.000 2.439 91 L HA 0.343 4.682 4.340 -0.001 0.000 0.261 91 L C 0.696 177.513 176.870 -0.089 0.000 1.153 91 L CA -0.834 54.002 54.840 -0.008 0.000 0.808 91 L CB 0.368 42.392 42.059 -0.058 0.000 1.126 91 L HN 0.389 nan 8.230 nan 0.000 0.460 92 D N 1.119 121.467 120.400 -0.087 0.000 2.398 92 D HA 0.112 4.751 4.640 -0.001 0.000 0.247 92 D C 0.768 176.961 176.300 -0.179 0.000 1.227 92 D CA -0.160 53.769 54.000 -0.118 0.000 0.980 92 D CB 1.346 42.068 40.800 -0.132 0.000 1.106 92 D HN 0.560 nan 8.370 nan 0.000 0.493 93 A N 0.436 123.166 122.820 -0.151 0.000 1.902 93 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 93 A C 2.381 179.839 177.584 -0.211 0.000 1.181 93 A CA 1.533 53.486 52.037 -0.141 0.000 0.623 93 A CB -0.908 18.062 19.000 -0.051 0.000 0.818 93 A HN 0.432 nan 8.150 nan 0.000 0.443 94 V N 0.012 119.721 119.914 -0.342 0.000 2.307 94 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 94 V C 2.594 178.332 176.094 -0.594 0.000 1.045 94 V CA 2.183 64.090 62.300 -0.654 0.000 1.024 94 V CB -0.854 30.438 31.823 -0.885 0.000 0.651 94 V HN 0.531 nan 8.190 nan 0.000 0.449 95 R N -0.147 120.080 120.500 -0.456 0.000 2.120 95 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 95 R C 2.514 178.660 176.300 -0.257 0.000 1.123 95 R CA 1.208 57.081 56.100 -0.378 0.000 0.975 95 R CB -0.366 29.796 30.300 -0.229 0.000 0.866 95 R HN 0.484 nan 8.270 nan 0.000 0.446 96 R N 0.545 120.893 120.500 -0.254 0.000 2.091 96 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 96 R C 2.377 178.633 176.300 -0.072 0.000 1.136 96 R CA 1.445 57.390 56.100 -0.259 0.000 0.959 96 R CB -0.440 29.564 30.300 -0.494 0.000 0.856 96 R HN 0.217 nan 8.270 nan 0.000 0.437 97 A N 1.307 124.057 122.820 -0.116 0.000 1.940 97 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 97 A C 2.377 179.894 177.584 -0.111 0.000 1.176 97 A CA 1.798 53.814 52.037 -0.036 0.000 0.631 97 A CB -0.630 18.427 19.000 0.095 0.000 0.814 97 A HN 0.419 nan 8.150 nan 0.000 0.446 98 A N -0.775 121.848 122.820 -0.328 0.000 1.930 98 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 98 A C 2.109 179.586 177.584 -0.178 0.000 1.175 98 A CA 1.663 53.398 52.037 -0.502 0.000 0.627 98 A CB -0.504 17.648 19.000 -1.414 0.000 0.815 98 A HN 0.674 nan 8.150 nan 0.000 0.443 99 L N -0.094 121.160 121.223 0.051 0.000 2.109 99 L HA -0.021 4.318 4.340 -0.001 0.000 0.207 99 L C 2.150 179.123 176.870 0.172 0.000 1.086 99 L CA 1.526 56.543 54.840 0.295 0.000 0.760 99 L CB -0.398 41.876 42.059 0.358 0.000 0.910 99 L HN 0.419 nan 8.230 nan 0.000 0.437 100 I N -0.124 120.536 120.570 0.150 0.000 2.226 100 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 100 I C 2.371 178.554 176.117 0.109 0.000 1.100 100 I CA 1.369 62.742 61.300 0.122 0.000 1.374 100 I CB -0.633 37.425 38.000 0.097 0.000 1.057 100 I HN 0.451 nan 8.210 nan 0.000 0.413 101 N N 1.469 120.211 118.700 0.070 0.000 2.069 101 N HA -0.197 4.542 4.740 -0.001 0.000 0.191 101 N C 1.956 177.558 175.510 0.152 0.000 1.031 101 N CA 1.784 54.889 53.050 0.093 0.000 0.852 101 N CB -0.108 38.420 38.487 0.069 0.000 1.018 101 N HN 0.285 nan 8.380 nan 0.000 0.423 102 M N 0.015 119.667 119.600 0.087 0.000 2.117 102 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 102 M C 2.188 178.475 176.300 -0.021 0.000 1.065 102 M CA 1.119 56.388 55.300 -0.052 0.000 1.114 102 M CB -0.154 32.294 32.600 -0.254 0.000 1.361 102 M HN -0.045 nan 8.290 nan 0.000 0.408 103 V N -0.236 119.703 119.914 0.041 0.000 2.407 103 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 103 V C 2.097 178.254 176.094 0.105 0.000 1.055 103 V CA 1.783 64.112 62.300 0.048 0.000 1.049 103 V CB -0.854 30.993 31.823 0.041 0.000 0.662 103 V HN 0.369 nan 8.190 nan 0.000 0.455 104 F N 0.689 120.647 119.950 0.014 0.000 2.134 104 F HA -0.232 4.294 4.527 -0.001 0.000 0.299 104 F C 2.593 178.424 175.800 0.051 0.000 1.097 104 F CA 2.368 60.393 58.000 0.042 0.000 1.264 104 F CB -0.152 38.890 39.000 0.070 0.000 1.001 104 F HN 0.126 nan 8.300 nan 0.000 0.479 105 Q N 0.117 120.103 119.800 0.310 0.000 2.020 105 Q HA -0.180 4.160 4.340 -0.001 0.000 0.198 105 Q C 1.946 178.001 176.000 0.093 0.000 0.974 105 Q CA 2.089 58.027 55.803 0.224 0.000 0.829 105 Q CB -0.089 28.814 28.738 0.274 0.000 0.894 105 Q HN 0.617 nan 8.270 nan 0.000 0.433 106 M N -2.359 117.263 119.600 0.037 0.000 2.313 106 M HA 0.423 4.903 4.480 -0.001 0.000 0.273 106 M C 0.464 176.764 176.300 -0.000 0.000 1.049 106 M CA 0.425 55.736 55.300 0.019 0.000 1.004 106 M CB 1.362 33.960 32.600 -0.003 0.000 1.461 106 M HN 0.109 nan 8.290 nan 0.000 0.514 107 G N 1.842 110.631 108.800 -0.020 0.000 2.705 107 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.686 107 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.686 107 G C -0.154 174.737 174.900 -0.015 0.000 1.285 107 G CA -0.004 45.080 45.100 -0.027 0.000 0.800 107 G HN 0.517 nan 8.290 nan 0.000 0.611 108 E N -0.442 119.749 120.200 -0.016 0.000 2.110 108 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 108 E C 2.553 179.156 176.600 0.005 0.000 0.988 108 E CA 1.881 58.276 56.400 -0.008 0.000 0.804 108 E CB -0.059 29.632 29.700 -0.015 0.000 0.745 108 E HN 0.615 nan 8.360 nan 0.000 0.458 109 T N -0.545 114.012 114.554 0.006 0.000 2.777 109 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 109 T C 1.682 176.406 174.700 0.040 0.000 1.040 109 T CA 1.038 63.147 62.100 0.016 0.000 1.141 109 T CB -0.428 68.445 68.868 0.008 0.000 0.868 109 T HN 0.357 nan 8.240 nan 0.000 0.444 110 G N 1.120 109.948 108.800 0.047 0.000 2.421 110 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.216 110 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.216 110 G C 1.674 176.676 174.900 0.170 0.000 1.171 110 G CA 0.908 46.066 45.100 0.096 0.000 0.775 110 G HN 0.442 nan 8.290 nan 0.000 0.543 111 V N 1.542 121.500 119.914 0.073 0.000 2.453 111 V HA -0.041 4.079 4.120 -0.001 0.000 0.247 111 V C 3.272 179.443 176.094 0.128 0.000 1.048 111 V CA 1.649 63.973 62.300 0.041 0.000 1.049 111 V CB -0.783 30.982 31.823 -0.097 0.000 0.672 111 V HN 0.450 nan 8.190 nan 0.000 0.457 112 A N 0.797 123.665 122.820 0.080 0.000 2.131 112 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 112 A C 2.267 179.904 177.584 0.088 0.000 1.158 112 A CA 1.686 53.763 52.037 0.066 0.000 0.665 112 A CB -0.909 18.112 19.000 0.036 0.000 0.795 112 A HN 0.559 nan 8.150 nan 0.000 0.460 113 G N -1.922 106.954 108.800 0.127 0.000 2.650 113 G HA2 0.086 4.045 3.960 -0.001 0.000 0.214 113 G HA3 0.086 4.045 3.960 -0.001 0.000 0.214 113 G C 0.423 175.350 174.900 0.045 0.000 1.136 113 G CA 0.047 45.187 45.100 0.068 0.000 0.789 113 G HN 0.394 nan 8.290 nan 0.000 0.536 114 F N 2.215 122.139 119.950 -0.044 0.000 2.833 114 F HA 0.238 4.764 4.527 -0.002 0.000 0.327 114 F C 1.993 177.768 175.800 -0.042 0.000 1.184 114 F CA -0.353 57.621 58.000 -0.044 0.000 1.328 114 F CB -0.404 38.551 39.000 -0.074 0.000 1.440 114 F HN -0.081 nan 8.300 nan 0.000 0.569 115 T N -0.468 114.128 114.554 0.070 0.000 2.649 115 T HA -0.273 4.076 4.350 -0.001 0.000 0.268 115 T C 2.038 176.755 174.700 0.028 0.000 1.036 115 T CA 1.895 64.017 62.100 0.037 0.000 1.157 115 T CB -0.083 68.787 68.868 0.003 0.000 0.861 115 T HN 0.359 nan 8.240 nan 0.000 0.445 116 N N 0.729 119.441 118.700 0.021 0.000 2.171 116 N HA 0.005 4.744 4.740 -0.001 0.000 0.184 116 N C 2.227 177.748 175.510 0.018 0.000 1.021 116 N CA 0.984 54.040 53.050 0.010 0.000 0.854 116 N CB -0.471 38.014 38.487 -0.003 0.000 0.994 116 N HN 0.300 nan 8.380 nan 0.000 0.426 117 S N 1.444 117.180 115.700 0.059 0.000 2.368 117 S HA 0.032 4.502 4.470 -0.001 0.000 0.224 117 S C 2.174 176.757 174.600 -0.027 0.000 1.029 117 S CA 0.575 58.797 58.200 0.037 0.000 0.988 117 S CB -0.261 63.004 63.200 0.108 0.000 0.838 117 S HN 0.232 nan 8.310 nan 0.000 0.462 118 L N 1.173 122.394 121.223 -0.002 0.000 2.042 118 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 118 L C 2.784 179.637 176.870 -0.028 0.000 1.076 118 L CA 1.392 56.218 54.840 -0.024 0.000 0.749 118 L CB -0.484 41.582 42.059 0.012 0.000 0.893 118 L HN 0.257 nan 8.230 nan 0.000 0.432 119 R N 0.249 120.736 120.500 -0.022 0.000 2.075 119 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 119 R C 2.293 178.554 176.300 -0.065 0.000 1.126 119 R CA 1.460 57.539 56.100 -0.034 0.000 0.963 119 R CB -0.143 30.142 30.300 -0.025 0.000 0.858 119 R HN 0.301 nan 8.270 nan 0.000 0.435 120 M N 0.401 119.960 119.600 -0.069 0.000 2.175 120 M HA -0.138 4.341 4.480 -0.001 0.000 0.264 120 M C 2.175 178.380 176.300 -0.158 0.000 1.063 120 M CA 1.409 56.646 55.300 -0.106 0.000 1.119 120 M CB -0.040 32.516 32.600 -0.074 0.000 1.377 120 M HN 0.173 nan 8.290 nan 0.000 0.415 121 L N -0.607 120.555 121.223 -0.102 0.000 2.056 121 L HA -0.222 4.117 4.340 -0.001 0.000 0.207 121 L C 2.591 179.408 176.870 -0.088 0.000 1.078 121 L CA 1.310 56.121 54.840 -0.048 0.000 0.749 121 L CB -0.601 41.449 42.059 -0.015 0.000 0.901 121 L HN 0.385 nan 8.230 nan 0.000 0.433 122 Q N -0.103 119.657 119.800 -0.066 0.000 2.124 122 Q HA -0.241 4.099 4.340 -0.001 0.000 0.202 122 Q C 1.971 177.899 176.000 -0.121 0.000 0.977 122 Q CA 1.405 57.177 55.803 -0.052 0.000 0.850 122 Q CB 0.105 28.827 28.738 -0.027 0.000 0.901 122 Q HN 0.554 nan 8.270 nan 0.000 0.429 123 Q N -0.151 119.541 119.800 -0.179 0.000 2.444 123 Q HA -0.021 4.319 4.340 -0.001 0.000 0.206 123 Q C -0.396 175.375 176.000 -0.382 0.000 0.948 123 Q CA 0.341 56.014 55.803 -0.216 0.000 0.946 123 Q CB 0.354 28.986 28.738 -0.177 0.000 1.027 123 Q HN 0.244 nan 8.270 nan 0.000 0.513 124 K N -0.063 119.937 120.400 -0.667 0.000 3.160 124 K HA -0.200 4.120 4.320 -0.001 0.000 0.280 124 K C -0.651 175.113 176.600 -1.394 0.000 1.154 124 K CA 0.609 56.042 56.287 -1.423 0.000 0.822 124 K CB -1.545 30.378 32.500 -0.963 0.000 1.239 124 K HN 0.216 nan 8.250 nan 0.000 0.489 125 R N 0.524 120.540 120.500 -0.807 0.000 3.171 125 R HA 0.122 4.462 4.340 -0.001 0.000 0.241 125 R C 0.687 176.835 176.300 -0.254 0.000 1.421 125 R CA -0.395 55.437 56.100 -0.446 0.000 1.444 125 R CB -0.273 29.883 30.300 -0.239 0.000 1.247 125 R HN 0.272 nan 8.270 nan 0.000 0.636 126 W N 0.888 122.191 121.300 0.004 0.000 2.315 126 W HA -0.236 4.424 4.660 0.000 0.000 0.323 126 W C 1.196 177.729 176.519 0.022 0.000 1.233 126 W CA 0.711 58.068 57.345 0.020 0.000 1.267 126 W CB -0.156 29.322 29.460 0.030 0.000 1.160 126 W HN 0.370 nan 8.180 nan 0.000 0.474 127 D N 0.106 120.638 120.400 0.220 0.000 2.117 127 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 127 D C 1.814 178.161 176.300 0.078 0.000 0.987 127 D CA 1.712 55.789 54.000 0.128 0.000 0.829 127 D CB -0.534 40.320 40.800 0.091 0.000 0.961 127 D HN 0.320 nan 8.370 nan 0.000 0.460 128 E N 0.593 120.818 120.200 0.042 0.000 2.072 128 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 128 E C 2.125 178.741 176.600 0.025 0.000 0.985 128 E CA 1.034 57.443 56.400 0.015 0.000 0.801 128 E CB -0.128 29.560 29.700 -0.019 0.000 0.750 128 E HN 0.215 nan 8.360 nan 0.000 0.452 129 A N 1.622 124.464 122.820 0.036 0.000 1.933 129 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 129 A C 2.417 180.042 177.584 0.069 0.000 1.175 129 A CA 1.680 53.738 52.037 0.036 0.000 0.628 129 A CB -0.715 18.301 19.000 0.028 0.000 0.814 129 A HN 0.291 nan 8.150 nan 0.000 0.444 130 A N -0.625 122.259 122.820 0.108 0.000 1.902 130 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 130 A C 2.242 179.857 177.584 0.051 0.000 1.181 130 A CA 1.783 53.888 52.037 0.113 0.000 0.623 130 A CB -0.901 18.174 19.000 0.124 0.000 0.818 130 A HN 0.371 nan 8.150 nan 0.000 0.443 131 V N 1.053 120.984 119.914 0.029 0.000 2.295 131 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 131 V C 2.517 178.604 176.094 -0.011 0.000 1.049 131 V CA 2.178 64.471 62.300 -0.011 0.000 1.024 131 V CB -0.894 30.926 31.823 -0.004 0.000 0.648 131 V HN 0.756 nan 8.190 nan 0.000 0.447 132 N N 0.111 118.827 118.700 0.027 0.000 2.104 132 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 132 N C 1.912 177.497 175.510 0.124 0.000 1.024 132 N CA 1.484 54.566 53.050 0.052 0.000 0.853 132 N CB -0.095 38.423 38.487 0.051 0.000 1.008 132 N HN 0.429 nan 8.380 nan 0.000 0.424 133 L N 0.856 122.182 121.223 0.172 0.000 2.079 133 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 133 L C 2.569 179.637 176.870 0.330 0.000 1.081 133 L CA 1.254 56.309 54.840 0.359 0.000 0.752 133 L CB -0.447 41.839 42.059 0.378 0.000 0.896 133 L HN 0.186 nan 8.230 nan 0.000 0.433 134 A N -0.264 122.546 122.820 -0.016 0.000 2.067 134 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 134 A C 1.303 178.743 177.584 -0.239 0.000 1.158 134 A CA 0.947 52.695 52.037 -0.482 0.000 0.661 134 A CB -0.311 18.242 19.000 -0.744 0.000 0.801 134 A HN 0.306 nan 8.150 nan 0.000 0.452 135 K N 1.687 122.076 120.400 -0.019 0.000 2.307 135 K HA 0.283 4.602 4.320 -0.001 0.000 0.240 135 K C -0.669 176.000 176.600 0.115 0.000 1.214 135 K CA 0.255 56.564 56.287 0.036 0.000 1.149 135 K CB -0.077 32.431 32.500 0.012 0.000 1.668 135 K HN 0.486 nan 8.250 nan 0.000 0.314 136 S N -1.020 114.807 115.700 0.211 0.000 2.565 136 S HA 0.266 4.736 4.470 -0.001 0.000 0.269 136 S C 0.520 175.298 174.600 0.296 0.000 1.153 136 S CA -1.202 57.151 58.200 0.256 0.000 0.835 136 S CB 1.853 65.364 63.200 0.519 0.000 1.122 136 S HN 0.506 nan 8.310 nan 0.000 0.462 137 R N -0.112 120.531 120.500 0.240 0.000 2.091 137 R HA -0.149 4.191 4.340 -0.001 0.000 0.238 137 R C 1.889 178.374 176.300 0.308 0.000 1.136 137 R CA 2.279 58.511 56.100 0.220 0.000 0.959 137 R CB -0.518 29.883 30.300 0.170 0.000 0.856 137 R HN 0.785 nan 8.270 nan 0.000 0.437 138 W N 0.616 122.054 121.300 0.230 0.000 2.317 138 W HA -0.322 4.338 4.660 0.000 0.000 0.318 138 W C 1.913 178.560 176.519 0.212 0.000 1.227 138 W CA 1.993 59.482 57.345 0.240 0.000 1.269 138 W CB -1.068 28.601 29.460 0.348 0.000 1.155 138 W HN 0.220 nan 8.180 nan 0.000 0.484 139 Y N 1.650 121.920 120.300 -0.051 0.000 2.181 139 Y HA -0.252 4.297 4.550 -0.001 0.000 0.288 139 Y C 2.182 177.988 175.900 -0.157 0.000 1.146 139 Y CA 2.741 60.653 58.100 -0.314 0.000 1.164 139 Y CB -1.039 37.353 38.460 -0.113 0.000 0.982 139 Y HN 0.081 nan 8.280 nan 0.000 0.515 140 N N -0.700 118.017 118.700 0.028 0.000 2.188 140 N HA -0.183 4.556 4.740 -0.001 0.000 0.184 140 N C 1.695 177.143 175.510 -0.103 0.000 1.018 140 N CA 1.391 54.420 53.050 -0.035 0.000 0.858 140 N CB -0.083 38.458 38.487 0.090 0.000 0.989 140 N HN 0.341 nan 8.380 nan 0.000 0.426 141 Q N -0.442 119.327 119.800 -0.052 0.000 2.123 141 Q HA 0.037 4.376 4.340 -0.001 0.000 0.196 141 Q C 0.616 176.556 176.000 -0.099 0.000 0.958 141 Q CA 1.130 56.907 55.803 -0.043 0.000 0.841 141 Q CB -0.053 28.703 28.738 0.031 0.000 0.915 141 Q HN 0.445 nan 8.270 nan 0.000 0.455 142 T N -1.979 112.475 114.554 -0.167 0.000 3.585 142 T HA 0.284 4.633 4.350 -0.001 0.000 0.252 142 T C -2.278 172.195 174.700 -0.378 0.000 1.382 142 T CA -1.548 60.435 62.100 -0.194 0.000 1.584 142 T CB 1.193 70.014 68.868 -0.077 0.000 0.892 142 T HN -0.096 nan 8.240 nan 0.000 0.671 143 P HA -0.121 nan 4.420 nan 0.000 0.215 143 P C 1.259 178.285 177.300 -0.456 0.000 1.153 143 P CA 1.181 63.854 63.100 -0.712 0.000 0.853 143 P CB 0.208 31.522 31.700 -0.644 0.000 0.788 144 N N -0.314 118.218 118.700 -0.281 0.000 2.106 144 N HA -0.126 4.614 4.740 -0.001 0.000 0.188 144 N C 2.020 177.429 175.510 -0.168 0.000 1.029 144 N CA 0.892 53.828 53.050 -0.191 0.000 0.848 144 N CB -0.762 37.643 38.487 -0.136 0.000 1.007 144 N HN 0.165 nan 8.380 nan 0.000 0.423 145 R N 1.070 121.484 120.500 -0.144 0.000 2.073 145 R HA -0.020 4.319 4.340 -0.001 0.000 0.234 145 R C 1.980 178.229 176.300 -0.085 0.000 1.134 145 R CA 1.368 57.431 56.100 -0.062 0.000 0.952 145 R CB -0.253 30.068 30.300 0.034 0.000 0.850 145 R HN 0.159 nan 8.270 nan 0.000 0.433 146 A N 1.571 124.205 122.820 -0.309 0.000 1.908 146 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 146 A C 2.023 179.479 177.584 -0.212 0.000 1.181 146 A CA 1.759 53.429 52.037 -0.612 0.000 0.627 146 A CB -0.356 17.954 19.000 -1.150 0.000 0.818 146 A HN 0.382 nan 8.150 nan 0.000 0.445 147 K N -0.664 119.664 120.400 -0.119 0.000 2.097 147 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 147 K C 2.265 178.861 176.600 -0.005 0.000 1.049 147 K CA 1.379 57.672 56.287 0.011 0.000 0.933 147 K CB -0.201 32.299 32.500 0.001 0.000 0.717 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 R N 0.597 121.052 120.500 -0.074 0.000 2.081 148 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 148 R C 2.349 178.689 176.300 0.068 0.000 1.131 148 R CA 1.181 57.192 56.100 -0.148 0.000 0.960 148 R CB -0.453 29.549 30.300 -0.498 0.000 0.856 148 R HN 0.003 nan 8.270 nan 0.000 0.436 149 V N 1.418 121.448 119.914 0.192 0.000 2.358 149 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 149 V C 2.261 178.504 176.094 0.248 0.000 1.047 149 V CA 1.646 64.106 62.300 0.266 0.000 1.035 149 V CB -0.388 31.712 31.823 0.462 0.000 0.658 149 V HN 0.263 nan 8.190 nan 0.000 0.452 150 I N 0.028 120.797 120.570 0.333 0.000 2.226 150 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 150 I C 2.539 178.793 176.117 0.228 0.000 1.100 150 I CA 1.835 63.353 61.300 0.364 0.000 1.374 150 I CB -0.592 37.562 38.000 0.256 0.000 1.057 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N -0.054 114.572 114.554 0.120 0.000 2.788 151 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 151 T C 1.891 176.597 174.700 0.011 0.000 1.044 151 T CA 1.942 64.077 62.100 0.058 0.000 1.139 151 T CB -0.296 68.585 68.868 0.022 0.000 0.867 151 T HN 0.384 nan 8.240 nan 0.000 0.454 152 T N 1.706 116.250 114.554 -0.016 0.000 2.720 152 T HA -0.056 4.293 4.350 -0.001 0.000 0.268 152 T C 1.551 176.087 174.700 -0.273 0.000 1.037 152 T CA 1.054 63.052 62.100 -0.171 0.000 1.144 152 T CB -0.472 68.290 68.868 -0.177 0.000 0.864 152 T HN 0.264 nan 8.240 nan 0.000 0.444 153 F N 1.205 121.099 119.950 -0.094 0.000 2.146 153 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 153 F C 2.594 178.276 175.800 -0.198 0.000 1.096 153 F CA 0.646 58.568 58.000 -0.130 0.000 1.275 153 F CB -0.440 38.585 39.000 0.042 0.000 1.008 153 F HN -0.023 nan 8.300 nan 0.000 0.480 154 R N -0.064 120.504 120.500 0.112 0.000 2.066 154 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 154 R C 2.264 178.499 176.300 -0.109 0.000 1.131 154 R CA 2.136 58.282 56.100 0.077 0.000 0.955 154 R CB -0.431 29.936 30.300 0.112 0.000 0.851 154 R HN 0.428 nan 8.270 nan 0.000 0.432 155 T N -4.324 110.138 114.554 -0.154 0.000 3.010 155 T HA 0.166 4.515 4.350 -0.001 0.000 0.252 155 T C 1.396 175.907 174.700 -0.315 0.000 1.047 155 T CA 0.765 62.749 62.100 -0.194 0.000 1.140 155 T CB 0.388 69.188 68.868 -0.112 0.000 0.885 155 T HN 0.417 nan 8.240 nan 0.000 0.464 156 G N 1.552 110.114 108.800 -0.398 0.000 2.143 156 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.249 156 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.249 156 G C 0.278 174.929 174.900 -0.416 0.000 0.981 156 G CA 0.831 45.654 45.100 -0.460 0.000 0.665 156 G HN 1.256 nan 8.290 nan 0.000 0.528 157 T N -4.326 110.022 114.554 -0.343 0.000 2.910 157 T HA 0.597 4.946 4.350 -0.001 0.000 0.287 157 T C 0.465 174.995 174.700 -0.284 0.000 1.050 157 T CA -0.380 61.548 62.100 -0.288 0.000 1.011 157 T CB 1.418 70.225 68.868 -0.100 0.000 1.195 157 T HN 0.300 nan 8.240 nan 0.000 0.540 158 W N 0.138 121.435 121.300 -0.005 0.000 3.330 158 W HA 0.235 4.895 4.660 -0.000 0.000 0.348 158 W C 0.988 177.568 176.519 0.102 0.000 1.205 158 W CA -0.579 56.800 57.345 0.057 0.000 1.841 158 W CB 0.082 29.554 29.460 0.020 0.000 1.084 158 W HN 0.720 nan 8.180 nan 0.000 0.665 159 D N 1.074 121.602 120.400 0.213 0.000 2.149 159 D HA -0.266 4.374 4.640 -0.001 0.000 0.194 159 D C 2.206 178.578 176.300 0.119 0.000 1.001 159 D CA 1.934 56.018 54.000 0.139 0.000 0.849 159 D CB -0.764 40.074 40.800 0.064 0.000 0.939 159 D HN 0.209 nan 8.370 nan 0.000 0.449 160 A N -0.372 122.512 122.820 0.107 0.000 2.125 160 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 160 A C 1.403 178.880 177.584 -0.178 0.000 1.156 160 A CA 0.976 52.977 52.037 -0.059 0.000 0.671 160 A CB -0.654 18.265 19.000 -0.135 0.000 0.794 160 A HN 0.314 nan 8.150 nan 0.000 0.459 161 Y N -0.549 119.814 120.300 0.105 0.000 2.458 161 Y HA 0.245 4.794 4.550 -0.001 0.000 0.256 161 Y C 0.946 176.869 175.900 0.038 0.000 1.159 161 Y CA -0.031 58.116 58.100 0.078 0.000 1.261 161 Y CB 0.265 38.789 38.460 0.107 0.000 1.119 161 Y HN 0.150 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.488 120.400 0.147 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.338 56.287 0.084 0.000 0.838 162 K CB 0.000 32.548 32.500 0.080 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543