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 3gun_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI 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 0.000 175.747 176.300 -0.921 0.000 1.140 1 M CA 0.000 54.812 55.300 -0.813 0.000 0.988 1 M CB 0.000 31.831 32.600 -1.282 0.000 1.302 2 N N 1.573 119.789 118.700 -0.806 0.000 3.116 2 N HA 0.443 2.069 4.740 -5.190 0.000 0.244 2 N C -0.201 175.135 175.510 -0.289 0.000 1.485 2 N CA -0.675 52.133 53.050 -0.404 0.000 0.884 2 N CB 0.222 38.659 38.487 -0.083 0.000 1.415 2 N HN 0.545 nan 8.380 nan 0.000 0.524 3 I N -0.247 120.246 120.570 -0.128 0.000 2.264 3 I HA 0.030 1.085 4.170 -5.190 0.000 0.248 3 I C 1.018 176.913 176.117 -0.370 0.000 1.111 3 I CA 1.381 62.528 61.300 -0.256 0.000 1.382 3 I CB -0.513 37.260 38.000 -0.379 0.000 1.060 3 I HN 0.585 nan 8.210 nan 0.000 0.418 4 F N 1.004 120.900 119.950 -0.090 0.000 2.084 4 F HA -0.144 1.276 4.527 -5.179 0.000 0.296 4 F C 2.528 178.405 175.800 0.128 0.000 1.111 4 F CA 1.818 59.834 58.000 0.028 0.000 1.224 4 F CB -0.998 37.983 39.000 -0.033 0.000 0.991 4 F HN 0.088 nan 8.300 nan 0.000 0.471 5 E N -0.087 120.201 120.200 0.146 0.000 2.110 5 E HA -0.252 0.984 4.350 -5.190 0.000 0.193 5 E C 2.222 178.796 176.600 -0.044 0.000 0.988 5 E CA 1.245 57.662 56.400 0.028 0.000 0.804 5 E CB -0.290 29.364 29.700 -0.077 0.000 0.745 5 E HN 0.403 nan 8.360 nan 0.000 0.458 6 M N 0.647 120.140 119.600 -0.179 0.000 2.065 6 M HA -0.219 1.147 4.480 -5.190 0.000 0.259 6 M C 2.108 178.359 176.300 -0.083 0.000 1.069 6 M CA 1.611 56.730 55.300 -0.302 0.000 1.110 6 M CB -0.034 32.293 32.600 -0.454 0.000 1.328 6 M HN 0.140 nan 8.290 nan 0.000 0.405 7 L N -0.530 120.656 121.223 -0.063 0.000 2.093 7 L HA -0.181 1.045 4.340 -5.190 0.000 0.208 7 L C 2.604 179.442 176.870 -0.054 0.000 1.085 7 L CA 1.017 55.821 54.840 -0.061 0.000 0.755 7 L CB -0.531 41.410 42.059 -0.195 0.000 0.904 7 L HN 0.312 nan 8.230 nan 0.000 0.435 8 R N 0.016 120.497 120.500 -0.031 0.000 2.105 8 R HA -0.163 1.062 4.340 -5.190 0.000 0.239 8 R C 2.242 178.528 176.300 -0.025 0.000 1.135 8 R CA 1.429 57.462 56.100 -0.111 0.000 0.967 8 R CB -0.423 29.843 30.300 -0.056 0.000 0.861 8 R HN 0.358 nan 8.270 nan 0.000 0.442 9 I N 0.827 121.426 120.570 0.048 0.000 2.179 9 I HA -0.271 0.785 4.170 -5.190 0.000 0.242 9 I C 1.622 177.802 176.117 0.106 0.000 1.088 9 I CA 1.292 62.651 61.300 0.099 0.000 1.357 9 I CB -0.282 37.843 38.000 0.209 0.000 1.051 9 I HN 0.105 nan 8.210 nan 0.000 0.409 10 D N 0.365 120.856 120.400 0.152 0.000 2.149 10 D HA -0.121 1.405 4.640 -5.190 0.000 0.201 10 D C 2.075 178.451 176.300 0.127 0.000 0.972 10 D CA 1.104 55.202 54.000 0.163 0.000 0.835 10 D CB -0.058 40.881 40.800 0.232 0.000 0.966 10 D HN 0.367 nan 8.370 nan 0.000 0.476 11 E N 0.072 120.326 120.200 0.089 0.000 2.389 11 E HA 0.221 1.456 4.350 -5.190 0.000 0.199 11 E C 1.283 177.914 176.600 0.052 0.000 0.978 11 E CA 0.392 56.861 56.400 0.115 0.000 0.912 11 E CB 0.900 30.678 29.700 0.130 0.000 0.907 11 E HN 0.176 nan 8.360 nan 0.000 0.494 12 G N 1.846 110.635 108.800 -0.018 0.000 2.877 12 G HA2 -0.260 0.586 3.960 -5.190 0.000 0.279 12 G HA3 -0.260 0.586 3.960 -5.190 0.000 0.279 12 G C -0.765 174.075 174.900 -0.099 0.000 1.431 12 G CA -0.096 44.965 45.100 -0.065 0.000 0.883 12 G HN 0.186 nan 8.290 nan 0.000 0.547 13 L N 0.722 121.882 121.223 -0.106 0.000 2.324 13 L HA 0.737 1.963 4.340 -5.190 0.000 0.274 13 L C 0.260 177.071 176.870 -0.098 0.000 1.012 13 L CA -0.759 54.023 54.840 -0.096 0.000 0.859 13 L CB 1.001 43.008 42.059 -0.086 0.000 1.224 13 L HN 0.628 nan 8.230 nan 0.000 0.429 14 R N 5.718 126.162 120.500 -0.093 0.000 2.445 14 R HA 0.441 1.667 4.340 -5.190 0.000 0.308 14 R C -0.025 176.275 176.300 -0.000 0.000 0.961 14 R CA -0.567 55.458 56.100 -0.126 0.000 0.862 14 R CB 1.859 31.925 30.300 -0.391 0.000 1.144 14 R HN 0.745 nan 8.270 nan 0.000 0.447 15 L N 1.645 122.868 121.223 0.000 0.000 2.667 15 L HA 0.238 1.464 4.340 -5.190 0.000 0.232 15 L C -0.232 176.674 176.870 0.060 0.000 1.138 15 L CA 0.284 55.144 54.840 0.034 0.000 0.921 15 L CB 0.072 42.140 42.059 0.015 0.000 1.180 15 L HN 0.288 nan 8.230 nan 0.000 0.487 16 K N 0.251 120.700 120.400 0.082 0.000 2.422 16 K HA 0.461 1.666 4.320 -5.190 0.000 0.251 16 K C -0.494 176.236 176.600 0.217 0.000 0.933 16 K CA -0.458 55.897 56.287 0.114 0.000 0.798 16 K CB 2.610 35.156 32.500 0.076 0.000 1.238 16 K HN -0.099 nan 8.250 nan 0.000 0.428 17 I N 4.803 125.494 120.570 0.201 0.000 2.752 17 I HA -0.088 0.968 4.170 -5.190 0.000 0.286 17 I C -0.387 175.893 176.117 0.272 0.000 1.180 17 I CA 0.493 61.934 61.300 0.235 0.000 1.404 17 I CB -0.349 37.767 38.000 0.193 0.000 1.389 17 I HN 0.521 nan 8.210 nan 0.000 0.549 18 Y N 5.401 125.744 120.300 0.072 0.000 2.570 18 Y HA 0.616 2.049 4.550 -5.194 0.000 0.345 18 Y C -0.787 175.097 175.900 -0.025 0.000 1.014 18 Y CA -1.903 56.210 58.100 0.020 0.000 1.063 18 Y CB 0.796 39.269 38.460 0.021 0.000 1.272 18 Y HN 0.234 nan 8.280 nan 0.000 0.477 19 K N 2.956 123.256 120.400 -0.168 0.000 2.227 19 K HA 0.154 1.360 4.320 -5.190 0.000 0.280 19 K C -0.617 175.860 176.600 -0.204 0.000 1.041 19 K CA -0.637 55.459 56.287 -0.318 0.000 0.905 19 K CB 0.599 32.911 32.500 -0.314 0.000 1.068 19 K HN 0.887 nan 8.250 nan 0.000 0.470 20 D N 1.476 121.710 120.400 -0.277 0.000 2.433 20 D HA -0.044 1.482 4.640 -5.190 0.000 0.255 20 D C 1.218 177.548 176.300 0.051 0.000 1.226 20 D CA -0.663 53.307 54.000 -0.050 0.000 1.015 20 D CB 0.364 41.133 40.800 -0.051 0.000 1.091 20 D HN 0.648 nan 8.370 nan 0.000 0.527 21 c N -1.782 116.893 118.600 0.124 0.000 2.430 21 c HA 0.024 1.480 4.570 -5.190 0.000 0.288 21 c C 1.573 175.716 174.090 0.088 0.000 1.448 21 c CA 0.100 56.486 56.329 0.096 0.000 1.784 21 c CB -1.360 41.215 42.510 0.108 0.000 1.776 21 c HN 0.614 nan 8.230 nan 0.000 0.547 22 E N 0.451 120.726 120.200 0.125 0.000 2.474 22 E HA 0.297 1.533 4.350 -5.190 0.000 0.195 22 E C 1.680 178.220 176.600 -0.100 0.000 1.039 22 E CA 0.439 56.916 56.400 0.129 0.000 0.881 22 E CB 0.143 30.047 29.700 0.339 0.000 0.970 22 E HN 0.797 nan 8.360 nan 0.000 0.486 23 G N 0.922 109.633 108.800 -0.149 0.000 2.157 23 G HA2 -0.269 0.576 3.960 -5.190 0.000 0.239 23 G HA3 -0.269 0.576 3.960 -5.190 0.000 0.239 23 G C -0.370 174.259 174.900 -0.452 0.000 0.982 23 G CA -0.210 44.698 45.100 -0.321 0.000 0.650 23 G HN 0.195 nan 8.290 nan 0.000 0.527 24 Y N -0.088 120.130 120.300 -0.137 0.000 2.342 24 Y HA 0.606 2.037 4.550 -5.198 0.000 0.334 24 Y C 0.853 176.626 175.900 -0.211 0.000 1.067 24 Y CA -1.297 56.732 58.100 -0.119 0.000 1.128 24 Y CB 0.675 39.107 38.460 -0.048 0.000 1.200 24 Y HN 0.183 nan 8.280 nan 0.000 0.464 25 Y N 1.927 122.254 120.300 0.045 0.000 2.729 25 Y HA 0.169 1.605 4.550 -5.191 0.000 0.331 25 Y C 0.578 176.426 175.900 -0.086 0.000 1.208 25 Y CA 0.651 58.728 58.100 -0.039 0.000 1.521 25 Y CB -0.016 38.448 38.460 0.007 0.000 1.233 25 Y HN 0.505 nan 8.280 nan 0.000 0.539 26 T N 4.820 119.311 114.554 -0.105 0.000 2.868 26 T HA 0.695 1.931 4.350 -5.190 0.000 0.306 26 T C -1.189 173.507 174.700 -0.007 0.000 1.224 26 T CA -0.739 61.249 62.100 -0.187 0.000 1.012 26 T CB 2.028 70.564 68.868 -0.554 0.000 1.221 26 T HN 0.552 nan 8.240 nan 0.000 0.499 27 I N -0.357 120.351 120.570 0.231 0.000 3.149 27 I HA 0.567 1.623 4.170 -5.190 0.000 0.310 27 I C 0.616 176.930 176.117 0.328 0.000 1.343 27 I CA 0.326 61.836 61.300 0.350 0.000 0.955 27 I CB 1.615 39.757 38.000 0.236 0.000 1.309 27 I HN 0.916 nan 8.210 nan 0.000 0.478 28 G N 4.185 113.123 108.800 0.231 0.000 2.543 28 G HA2 -0.275 0.571 3.960 -5.190 0.000 0.286 28 G HA3 -0.275 0.571 3.960 -5.190 0.000 0.286 28 G C -0.186 174.781 174.900 0.112 0.000 1.153 28 G CA 0.381 45.566 45.100 0.141 0.000 0.968 28 G HN 0.731 nan 8.290 nan 0.000 0.544 29 I N 2.535 123.158 120.570 0.088 0.000 2.479 29 I HA 0.492 1.548 4.170 -5.190 0.000 0.279 29 I C 1.307 177.589 176.117 0.273 0.000 1.102 29 I CA 0.538 61.817 61.300 -0.035 0.000 1.196 29 I CB 0.530 38.152 38.000 -0.630 0.000 1.427 29 I HN 1.794 nan 8.210 nan 0.000 0.503 30 G N 3.328 112.338 108.800 0.349 0.000 2.283 30 G HA2 -0.345 0.501 3.960 -5.190 0.000 0.280 30 G HA3 -0.345 0.501 3.960 -5.190 0.000 0.280 30 G C 0.154 175.230 174.900 0.294 0.000 1.029 30 G CA 0.188 45.541 45.100 0.422 0.000 0.840 30 G HN 0.801 nan 8.290 nan 0.000 0.505 31 H N -0.508 118.669 119.070 0.178 0.000 2.934 31 H HA 0.484 1.928 4.556 -5.187 0.000 0.273 31 H C 0.696 176.029 175.328 0.008 0.000 1.121 31 H CA -0.776 55.308 56.048 0.060 0.000 1.451 31 H CB 0.431 30.252 29.762 0.099 0.000 1.469 31 H HN 0.372 nan 8.280 nan 0.000 0.476 32 L N 6.208 127.168 121.223 -0.438 0.000 2.500 32 L HA 0.055 1.281 4.340 -5.190 0.000 0.272 32 L C 0.050 176.687 176.870 -0.388 0.000 1.149 32 L CA 0.328 54.965 54.840 -0.338 0.000 0.897 32 L CB 0.138 42.002 42.059 -0.326 0.000 1.178 32 L HN 0.856 nan 8.230 nan 0.000 0.473 33 L N 3.307 124.462 121.223 -0.114 0.000 2.068 33 L HA 0.119 1.345 4.340 -5.190 0.000 0.204 33 L C 0.967 177.820 176.870 -0.028 0.000 1.076 33 L CA 1.114 55.951 54.840 -0.005 0.000 0.753 33 L CB -0.262 41.857 42.059 0.100 0.000 0.910 33 L HN 0.806 nan 8.230 nan 0.000 0.439 34 T N -2.023 112.529 114.554 -0.003 0.000 2.893 34 T HA 0.181 1.416 4.350 -5.190 0.000 0.337 34 T C -0.393 174.341 174.700 0.056 0.000 1.587 34 T CA -0.710 61.387 62.100 -0.005 0.000 1.066 34 T CB 1.393 70.259 68.868 -0.003 0.000 1.414 34 T HN -0.016 nan 8.240 nan 0.000 0.488 35 K N 1.417 121.818 120.400 0.001 0.000 2.417 35 K HA 0.189 1.395 4.320 -5.190 0.000 0.196 35 K C 0.804 177.536 176.600 0.221 0.000 1.023 35 K CA -0.147 56.200 56.287 0.101 0.000 1.122 35 K CB 0.383 32.834 32.500 -0.081 0.000 0.850 35 K HN 0.432 nan 8.250 nan 0.000 0.521 36 S N 2.047 117.827 115.700 0.132 0.000 2.580 36 S HA 0.141 1.497 4.470 -5.190 0.000 0.274 36 S C -1.514 173.168 174.600 0.137 0.000 1.329 36 S CA -1.433 56.822 58.200 0.091 0.000 1.036 36 S CB 0.826 64.031 63.200 0.008 0.000 0.919 36 S HN 0.034 nan 8.310 nan 0.000 0.515 37 P HA 0.072 nan 4.420 nan 0.000 0.241 37 P C -0.094 177.261 177.300 0.091 0.000 1.191 37 P CA 0.213 63.420 63.100 0.179 0.000 0.771 37 P CB -0.048 31.716 31.700 0.107 0.000 0.929 38 D N 0.434 120.772 120.400 -0.104 0.000 2.304 38 D HA 0.029 1.555 4.640 -5.190 0.000 0.250 38 D C 1.053 177.018 176.300 -0.559 0.000 1.107 38 D CA -0.335 53.541 54.000 -0.207 0.000 0.885 38 D CB 1.452 42.173 40.800 -0.131 0.000 1.192 38 D HN -0.158 nan 8.370 nan 0.000 0.436 39 L N 5.244 126.207 121.223 -0.434 0.000 2.131 39 L HA -0.069 1.156 4.340 -5.190 0.000 0.206 39 L C 1.599 178.306 176.870 -0.271 0.000 1.087 39 L CA 1.273 55.820 54.840 -0.489 0.000 0.767 39 L CB -0.508 41.517 42.059 -0.057 0.000 0.917 39 L HN 0.354 nan 8.230 nan 0.000 0.441 40 N N 0.756 119.357 118.700 -0.165 0.000 2.061 40 N HA -0.212 1.414 4.740 -5.190 0.000 0.193 40 N C 1.901 177.345 175.510 -0.109 0.000 1.030 40 N CA 1.781 54.772 53.050 -0.099 0.000 0.856 40 N CB -0.646 37.801 38.487 -0.066 0.000 1.023 40 N HN 0.532 nan 8.380 nan 0.000 0.424 41 A N 1.200 123.933 122.820 -0.145 0.000 1.892 41 A HA -0.121 1.085 4.320 -5.190 0.000 0.218 41 A C 2.428 179.942 177.584 -0.118 0.000 1.188 41 A CA 2.477 54.441 52.037 -0.122 0.000 0.631 41 A CB -1.115 17.808 19.000 -0.128 0.000 0.822 41 A HN 0.355 nan 8.150 nan 0.000 0.447 42 A N -0.404 122.294 122.820 -0.204 0.000 1.892 42 A HA -0.258 0.948 4.320 -5.190 0.000 0.218 42 A C 2.140 179.712 177.584 -0.021 0.000 1.188 42 A CA 2.192 54.166 52.037 -0.105 0.000 0.631 42 A CB -0.510 18.408 19.000 -0.137 0.000 0.822 42 A HN 0.591 nan 8.150 nan 0.000 0.447 43 K N -0.148 120.232 120.400 -0.034 0.000 2.062 43 K HA -0.094 1.112 4.320 -5.190 0.000 0.205 43 K C 2.494 179.095 176.600 0.001 0.000 1.051 43 K CA 1.501 57.788 56.287 0.000 0.000 0.941 43 K CB -0.174 32.324 32.500 -0.003 0.000 0.719 43 K HN 0.673 nan 8.250 nan 0.000 0.440 44 S N 0.950 116.641 115.700 -0.015 0.000 2.387 44 S HA -0.081 1.275 4.470 -5.190 0.000 0.226 44 S C 1.804 176.405 174.600 0.003 0.000 1.026 44 S CA 0.647 58.843 58.200 -0.008 0.000 0.972 44 S CB -0.078 63.112 63.200 -0.016 0.000 0.814 44 S HN 0.115 nan 8.310 nan 0.000 0.477 45 E N 1.474 121.676 120.200 0.004 0.000 2.058 45 E HA -0.095 1.141 4.350 -5.190 0.000 0.194 45 E C 2.049 178.682 176.600 0.054 0.000 0.997 45 E CA 1.085 57.502 56.400 0.029 0.000 0.801 45 E CB -0.775 28.943 29.700 0.030 0.000 0.746 45 E HN 0.519 nan 8.360 nan 0.000 0.450 46 L N 1.872 123.128 121.223 0.055 0.000 2.012 46 L HA -0.198 1.028 4.340 -5.190 0.000 0.210 46 L C 1.554 178.440 176.870 0.026 0.000 1.073 46 L CA 2.035 56.907 54.840 0.053 0.000 0.748 46 L CB -0.635 41.460 42.059 0.059 0.000 0.891 46 L HN -0.073 nan 8.230 nan 0.000 0.431 47 D N -0.355 120.058 120.400 0.020 0.000 2.123 47 D HA -0.230 1.296 4.640 -5.190 0.000 0.196 47 D C 2.190 178.496 176.300 0.010 0.000 0.992 47 D CA 1.473 55.481 54.000 0.012 0.000 0.833 47 D CB -0.118 40.688 40.800 0.010 0.000 0.954 47 D HN 0.349 nan 8.370 nan 0.000 0.455 48 K N 0.328 120.736 120.400 0.014 0.000 2.063 48 K HA -0.121 1.085 4.320 -5.190 0.000 0.208 48 K C 1.902 178.511 176.600 0.014 0.000 1.048 48 K CA 1.470 57.766 56.287 0.014 0.000 0.928 48 K CB -0.075 32.436 32.500 0.017 0.000 0.713 48 K HN 0.074 nan 8.250 nan 0.000 0.442 49 A N 0.445 123.275 122.820 0.018 0.000 1.970 49 A HA -0.039 1.166 4.320 -5.190 0.000 0.216 49 A C 1.901 179.469 177.584 -0.026 0.000 1.170 49 A CA 0.962 52.998 52.037 -0.000 0.000 0.645 49 A CB -0.234 18.757 19.000 -0.016 0.000 0.816 49 A HN 0.249 nan 8.150 nan 0.000 0.447 50 I N -1.559 119.000 120.570 -0.019 0.000 2.585 50 I HA 0.114 1.169 4.170 -5.190 0.000 0.254 50 I C 1.790 177.904 176.117 -0.006 0.000 1.129 50 I CA 1.519 62.809 61.300 -0.017 0.000 1.455 50 I CB -1.444 36.549 38.000 -0.011 0.000 1.111 50 I HN 0.506 nan 8.210 nan 0.000 0.433 51 G N 2.693 111.493 108.800 -0.001 0.000 2.140 51 G HA2 -0.237 0.609 3.960 -5.190 0.000 0.211 51 G HA3 -0.237 0.609 3.960 -5.190 0.000 0.211 51 G C 0.279 175.181 174.900 0.002 0.000 1.013 51 G CA 0.367 45.468 45.100 0.001 0.000 0.705 51 G HN 0.628 nan 8.290 nan 0.000 0.508 52 R N -1.802 118.700 120.500 0.003 0.000 2.728 52 R HA 0.464 1.690 4.340 -5.190 0.000 0.274 52 R C -0.959 175.345 176.300 0.006 0.000 1.030 52 R CA -1.015 55.087 56.100 0.005 0.000 0.876 52 R CB 0.284 30.587 30.300 0.005 0.000 1.259 52 R HN 0.059 nan 8.270 nan 0.000 0.468 53 N N 0.349 119.054 118.700 0.007 0.000 2.402 53 N HA 0.127 1.752 4.740 -5.190 0.000 0.252 53 N C 0.126 175.643 175.510 0.011 0.000 1.118 53 N CA -0.476 52.579 53.050 0.009 0.000 0.945 53 N CB 0.975 39.467 38.487 0.007 0.000 1.147 53 N HN 0.422 nan 8.380 nan 0.000 0.495 54 C N 2.182 121.491 119.300 0.015 0.000 2.462 54 C HA -0.085 1.261 4.460 -5.190 0.000 0.278 54 C C 1.111 176.113 174.990 0.021 0.000 1.253 54 C CA 0.556 59.585 59.018 0.019 0.000 1.713 54 C CB -0.970 26.783 27.740 0.023 0.000 2.049 54 C HN 0.712 nan 8.230 nan 0.000 0.477 55 N N 0.102 118.815 118.700 0.022 0.000 2.719 55 N HA 0.417 2.043 4.740 -5.190 0.000 0.243 55 N C 0.738 176.269 175.510 0.034 0.000 1.104 55 N CA 0.774 53.839 53.050 0.024 0.000 0.981 55 N CB 0.260 38.760 38.487 0.021 0.000 1.290 55 N HN 0.557 nan 8.380 nan 0.000 0.513 56 G N 0.263 109.087 108.800 0.041 0.000 2.162 56 G HA2 -0.253 0.593 3.960 -5.190 0.000 0.260 56 G HA3 -0.253 0.593 3.960 -5.190 0.000 0.260 56 G C -0.133 174.806 174.900 0.064 0.000 0.976 56 G CA 0.372 45.507 45.100 0.059 0.000 0.655 56 G HN 0.409 nan 8.290 nan 0.000 0.533 57 V N 1.205 121.149 119.914 0.049 0.000 2.823 57 V HA 0.835 1.841 4.120 -5.190 0.000 0.312 57 V C 0.415 176.531 176.094 0.037 0.000 1.072 57 V CA -0.502 61.825 62.300 0.046 0.000 0.937 57 V CB 2.015 33.860 31.823 0.036 0.000 1.013 57 V HN 0.774 nan 8.190 nan 0.000 0.430 58 I N -0.093 120.499 120.570 0.036 0.000 3.042 58 I HA 0.854 1.909 4.170 -5.190 0.000 0.310 58 I C 0.206 176.336 176.117 0.022 0.000 1.117 58 I CA -0.685 60.631 61.300 0.027 0.000 1.003 58 I CB 2.475 40.492 38.000 0.028 0.000 1.228 58 I HN 0.681 nan 8.210 nan 0.000 0.443 59 T N -0.914 113.650 114.554 0.017 0.000 2.882 59 T HA 0.249 1.485 4.350 -5.190 0.000 0.287 59 T C 0.785 175.495 174.700 0.016 0.000 1.014 59 T CA -0.486 61.622 62.100 0.014 0.000 1.049 59 T CB 1.600 70.475 68.868 0.011 0.000 1.001 59 T HN 0.894 nan 8.240 nan 0.000 0.525 60 K N 0.360 120.767 120.400 0.012 0.000 2.097 60 K HA -0.173 1.033 4.320 -5.190 0.000 0.206 60 K C 1.339 177.953 176.600 0.022 0.000 1.049 60 K CA 1.752 58.047 56.287 0.013 0.000 0.933 60 K CB -0.334 32.170 32.500 0.006 0.000 0.717 60 K HN 0.638 nan 8.250 nan 0.000 0.442 61 D N 0.966 121.377 120.400 0.018 0.000 2.104 61 D HA -0.158 1.368 4.640 -5.190 0.000 0.194 61 D C 1.737 178.053 176.300 0.027 0.000 0.994 61 D CA 1.303 55.315 54.000 0.020 0.000 0.830 61 D CB -0.087 40.720 40.800 0.011 0.000 0.959 61 D HN 0.375 nan 8.370 nan 0.000 0.452 62 E N 0.387 120.601 120.200 0.022 0.000 2.077 62 E HA -0.111 1.124 4.350 -5.190 0.000 0.193 62 E C 2.091 178.711 176.600 0.033 0.000 0.989 62 E CA 0.985 57.397 56.400 0.020 0.000 0.800 62 E CB -0.058 29.648 29.700 0.010 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.563 124.409 122.820 0.043 0.000 1.902 63 A HA -0.210 0.996 4.320 -5.190 0.000 0.217 63 A C 1.986 179.649 177.584 0.132 0.000 1.181 63 A CA 1.246 53.324 52.037 0.067 0.000 0.623 63 A CB -0.268 18.758 19.000 0.043 0.000 0.818 63 A HN 0.081 nan 8.150 nan 0.000 0.443 64 E N -0.294 119.982 120.200 0.127 0.000 2.204 64 E HA -0.164 1.072 4.350 -5.190 0.000 0.194 64 E C 1.946 178.661 176.600 0.192 0.000 0.989 64 E CA 1.133 57.657 56.400 0.208 0.000 0.824 64 E CB -0.191 29.590 29.700 0.135 0.000 0.756 64 E HN 0.742 nan 8.360 nan 0.000 0.477 65 K N 1.085 121.551 120.400 0.110 0.000 2.001 65 K HA -0.093 1.112 4.320 -5.190 0.000 0.208 65 K C 2.323 178.986 176.600 0.105 0.000 1.048 65 K CA 0.747 57.081 56.287 0.078 0.000 0.932 65 K CB -0.081 32.441 32.500 0.037 0.000 0.715 65 K HN 0.026 nan 8.250 nan 0.000 0.437 66 L N 0.363 121.642 121.223 0.094 0.000 2.042 66 L HA -0.195 1.031 4.340 -5.190 0.000 0.210 66 L C 2.526 179.561 176.870 0.276 0.000 1.076 66 L CA 1.128 56.015 54.840 0.077 0.000 0.749 66 L CB -0.611 41.384 42.059 -0.107 0.000 0.893 66 L HN 0.219 nan 8.230 nan 0.000 0.432 67 F N 1.699 121.753 119.950 0.173 0.000 2.069 67 F HA -0.255 1.152 4.527 -5.200 0.000 0.298 67 F C 2.393 178.391 175.800 0.331 0.000 1.113 67 F CA 1.707 59.887 58.000 0.299 0.000 1.214 67 F CB -0.609 38.541 39.000 0.250 0.000 0.978 67 F HN 0.102 nan 8.300 nan 0.000 0.474 68 N N 0.492 119.294 118.700 0.171 0.000 2.104 68 N HA -0.204 1.421 4.740 -5.190 0.000 0.190 68 N C 1.868 177.445 175.510 0.112 0.000 1.024 68 N CA 1.654 54.750 53.050 0.076 0.000 0.853 68 N CB -0.583 37.912 38.487 0.013 0.000 1.008 68 N HN 0.513 nan 8.380 nan 0.000 0.424 69 Q N 0.063 119.936 119.800 0.123 0.000 2.096 69 Q HA -0.123 1.103 4.340 -5.190 0.000 0.204 69 Q C 1.062 177.135 176.000 0.122 0.000 0.982 69 Q CA 1.268 57.132 55.803 0.102 0.000 0.850 69 Q CB -0.022 28.768 28.738 0.086 0.000 0.901 69 Q HN 0.369 nan 8.270 nan 0.000 0.422 70 D N -0.351 120.168 120.400 0.198 0.000 2.149 70 D HA -0.093 1.433 4.640 -5.190 0.000 0.201 70 D C 1.965 178.396 176.300 0.218 0.000 0.972 70 D CA 0.739 54.838 54.000 0.165 0.000 0.835 70 D CB -0.046 40.865 40.800 0.186 0.000 0.966 70 D HN 0.034 nan 8.370 nan 0.000 0.476 71 V N 1.415 121.494 119.914 0.275 0.000 2.295 71 V HA -0.213 0.792 4.120 -5.190 0.000 0.246 71 V C 1.866 177.996 176.094 0.059 0.000 1.049 71 V CA 1.656 64.033 62.300 0.128 0.000 1.024 71 V CB -0.404 31.281 31.823 -0.231 0.000 0.648 71 V HN 0.045 nan 8.190 nan 0.000 0.447 72 D N 0.411 120.853 120.400 0.070 0.000 2.149 72 D HA -0.154 1.371 4.640 -5.190 0.000 0.198 72 D C 2.168 178.480 176.300 0.020 0.000 0.990 72 D CA 1.706 55.734 54.000 0.046 0.000 0.839 72 D CB -0.295 40.537 40.800 0.053 0.000 0.948 72 D HN 0.450 nan 8.370 nan 0.000 0.460 73 A N 0.532 123.367 122.820 0.025 0.000 1.929 73 A HA 0.067 1.273 4.320 -5.190 0.000 0.216 73 A C 2.264 179.833 177.584 -0.026 0.000 1.176 73 A CA 1.834 53.867 52.037 -0.006 0.000 0.628 73 A CB -0.555 18.436 19.000 -0.015 0.000 0.816 73 A HN 0.224 nan 8.150 nan 0.000 0.444 74 A N -0.430 122.388 122.820 -0.004 0.000 1.898 74 A HA 0.024 1.230 4.320 -5.190 0.000 0.216 74 A C 2.207 179.752 177.584 -0.066 0.000 1.181 74 A CA 1.722 53.751 52.037 -0.013 0.000 0.620 74 A CB -0.872 18.179 19.000 0.086 0.000 0.819 74 A HN 0.354 nan 8.150 nan 0.000 0.442 75 V N 0.165 120.037 119.914 -0.070 0.000 2.295 75 V HA -0.270 0.736 4.120 -5.190 0.000 0.246 75 V C 2.626 178.638 176.094 -0.137 0.000 1.049 75 V CA 2.236 64.453 62.300 -0.138 0.000 1.024 75 V CB -0.845 30.929 31.823 -0.081 0.000 0.648 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N 0.187 120.642 120.500 -0.075 0.000 2.096 76 R HA -0.093 1.133 4.340 -5.190 0.000 0.235 76 R C 2.477 178.733 176.300 -0.072 0.000 1.127 76 R CA 1.362 57.425 56.100 -0.061 0.000 0.968 76 R CB -0.816 29.465 30.300 -0.032 0.000 0.861 76 R HN 0.600 nan 8.270 nan 0.000 0.440 77 G N 1.325 110.079 108.800 -0.075 0.000 2.418 77 G HA2 -0.229 0.617 3.960 -5.190 0.000 0.217 77 G HA3 -0.229 0.617 3.960 -5.190 0.000 0.217 77 G C 1.452 176.300 174.900 -0.087 0.000 1.158 77 G CA 0.565 45.622 45.100 -0.072 0.000 0.771 77 G HN 0.160 nan 8.290 nan 0.000 0.545 78 I N 0.335 120.822 120.570 -0.138 0.000 2.202 78 I HA -0.091 0.965 4.170 -5.190 0.000 0.242 78 I C 2.595 178.625 176.117 -0.146 0.000 1.091 78 I CA 0.736 61.929 61.300 -0.177 0.000 1.368 78 I CB -0.161 37.611 38.000 -0.379 0.000 1.058 78 I HN 0.106 nan 8.210 nan 0.000 0.410 79 L N 0.102 121.231 121.223 -0.156 0.000 2.275 79 L HA -0.116 1.110 4.340 -5.190 0.000 0.215 79 L C 2.154 178.999 176.870 -0.042 0.000 1.119 79 L CA 1.042 55.831 54.840 -0.085 0.000 0.790 79 L CB -0.461 41.556 42.059 -0.070 0.000 0.919 79 L HN 0.206 nan 8.230 nan 0.000 0.443 80 R N -0.589 119.884 120.500 -0.045 0.000 2.334 80 R HA 0.087 1.313 4.340 -5.190 0.000 0.216 80 R C 0.532 176.819 176.300 -0.023 0.000 0.905 80 R CA -0.151 55.933 56.100 -0.027 0.000 1.064 80 R CB 0.021 30.305 30.300 -0.028 0.000 1.046 80 R HN 0.199 nan 8.270 nan 0.000 0.508 81 N N 0.690 119.375 118.700 -0.026 0.000 2.425 81 N HA 0.128 1.754 4.740 -5.190 0.000 0.268 81 N C 0.380 175.889 175.510 -0.003 0.000 0.991 81 N CA 0.039 53.080 53.050 -0.017 0.000 0.931 81 N CB 1.771 40.246 38.487 -0.021 0.000 1.130 81 N HN 0.021 nan 8.380 nan 0.000 0.493 82 A N 4.662 127.482 122.820 0.000 0.000 2.019 82 A HA -0.102 1.103 4.320 -5.190 0.000 0.219 82 A C 1.923 179.516 177.584 0.015 0.000 1.164 82 A CA 1.218 53.260 52.037 0.008 0.000 0.644 82 A CB -0.053 18.950 19.000 0.004 0.000 0.805 82 A HN 0.775 nan 8.150 nan 0.000 0.449 83 K N -0.566 119.842 120.400 0.013 0.000 2.116 83 K HA 0.126 1.332 4.320 -5.190 0.000 0.203 83 K C 1.701 178.323 176.600 0.037 0.000 1.052 83 K CA 0.986 57.285 56.287 0.021 0.000 0.952 83 K CB -0.204 32.305 32.500 0.015 0.000 0.729 83 K HN 0.450 nan 8.250 nan 0.000 0.446 84 L N 0.888 122.133 121.223 0.037 0.000 2.162 84 L HA -0.037 1.189 4.340 -5.190 0.000 0.205 84 L C 2.563 179.491 176.870 0.096 0.000 1.086 84 L CA 0.719 55.596 54.840 0.062 0.000 0.778 84 L CB -0.300 41.779 42.059 0.032 0.000 0.928 84 L HN 0.136 nan 8.230 nan 0.000 0.446 85 K N 0.940 121.380 120.400 0.066 0.000 2.009 85 K HA -0.162 1.043 4.320 -5.190 0.000 0.210 85 K C -0.513 176.173 176.600 0.143 0.000 1.049 85 K CA 1.680 58.026 56.287 0.098 0.000 0.929 85 K CB -0.781 31.752 32.500 0.055 0.000 0.714 85 K HN 0.168 nan 8.250 nan 0.000 0.440 86 P HA -0.102 nan 4.420 nan 0.000 0.220 86 P C 1.496 178.854 177.300 0.096 0.000 1.148 86 P CA 1.005 64.156 63.100 0.084 0.000 0.803 86 P CB 0.039 31.771 31.700 0.052 0.000 0.782 87 V N -0.632 119.348 119.914 0.110 0.000 2.283 87 V HA -0.241 0.765 4.120 -5.190 0.000 0.243 87 V C 2.622 178.811 176.094 0.158 0.000 1.039 87 V CA 1.618 63.985 62.300 0.111 0.000 1.016 87 V CB -1.627 30.257 31.823 0.101 0.000 0.650 87 V HN -0.045 nan 8.190 nan 0.000 0.449 88 Y N 1.671 122.014 120.300 0.072 0.000 2.102 88 Y HA -0.311 1.120 4.550 -5.199 0.000 0.280 88 Y C 2.336 178.278 175.900 0.071 0.000 1.178 88 Y CA 2.286 60.435 58.100 0.082 0.000 1.146 88 Y CB -0.355 38.143 38.460 0.063 0.000 0.968 88 Y HN 0.312 nan 8.280 nan 0.000 0.504 89 D N -0.971 119.502 120.400 0.123 0.000 2.269 89 D HA -0.124 1.402 4.640 -5.190 0.000 0.208 89 D C 2.402 178.689 176.300 -0.021 0.000 0.963 89 D CA 1.299 55.314 54.000 0.024 0.000 0.864 89 D CB -0.368 40.496 40.800 0.105 0.000 0.936 89 D HN 0.506 nan 8.370 nan 0.000 0.505 90 S N -0.184 115.525 115.700 0.016 0.000 2.447 90 S HA -0.067 1.289 4.470 -5.190 0.000 0.233 90 S C 1.110 175.734 174.600 0.040 0.000 1.006 90 S CA 0.109 58.328 58.200 0.031 0.000 0.957 90 S CB -0.358 62.873 63.200 0.050 0.000 0.773 90 S HN 0.132 nan 8.310 nan 0.000 0.507 91 L N 3.303 124.519 121.223 -0.013 0.000 2.417 91 L HA 0.271 1.497 4.340 -5.190 0.000 0.268 91 L C 0.633 177.446 176.870 -0.096 0.000 1.158 91 L CA -0.725 54.108 54.840 -0.012 0.000 0.819 91 L CB 0.314 42.324 42.059 -0.082 0.000 1.112 91 L HN 0.425 nan 8.230 nan 0.000 0.458 92 D N 1.725 122.075 120.400 -0.084 0.000 2.371 92 D HA 0.076 1.602 4.640 -5.190 0.000 0.242 92 D C 0.835 177.026 176.300 -0.181 0.000 1.218 92 D CA -0.074 53.855 54.000 -0.118 0.000 0.945 92 D CB 1.248 41.972 40.800 -0.125 0.000 1.137 92 D HN 0.575 nan 8.370 nan 0.000 0.464 93 A N 0.972 123.702 122.820 -0.150 0.000 1.892 93 A HA -0.166 1.039 4.320 -5.190 0.000 0.218 93 A C 2.378 179.833 177.584 -0.214 0.000 1.188 93 A CA 1.996 53.949 52.037 -0.140 0.000 0.631 93 A CB -1.009 17.952 19.000 -0.065 0.000 0.822 93 A HN 0.456 nan 8.150 nan 0.000 0.447 94 V N 0.000 119.725 119.914 -0.316 0.000 2.307 94 V HA -0.254 0.752 4.120 -5.190 0.000 0.245 94 V C 2.601 178.358 176.094 -0.560 0.000 1.045 94 V CA 2.146 64.097 62.300 -0.580 0.000 1.024 94 V CB -0.868 30.498 31.823 -0.762 0.000 0.651 94 V HN 0.531 nan 8.190 nan 0.000 0.449 95 R N -0.217 120.019 120.500 -0.441 0.000 2.105 95 R HA -0.095 1.131 4.340 -5.190 0.000 0.239 95 R C 1.469 177.613 176.300 -0.260 0.000 1.135 95 R CA 0.762 56.639 56.100 -0.372 0.000 0.967 95 R CB -0.297 29.848 30.300 -0.258 0.000 0.861 95 R HN 0.509 nan 8.270 nan 0.000 0.442 99 A N 0.823 123.565 122.820 -0.130 0.000 1.883 99 A HA -0.008 1.198 4.320 -5.190 0.000 0.217 99 A C 1.946 179.638 177.584 0.180 0.000 1.186 99 A CA 1.838 54.057 52.037 0.304 0.000 0.624 99 A CB -0.804 18.501 19.000 0.509 0.000 0.822 99 A HN 0.637 nan 8.150 nan 0.000 0.444 100 I N 0.023 120.671 120.570 0.130 0.000 2.208 100 I HA -0.282 0.773 4.170 -5.190 0.000 0.245 100 I C 2.540 178.694 176.117 0.062 0.000 1.097 100 I CA 1.475 62.807 61.300 0.055 0.000 1.363 100 I CB -0.491 37.513 38.000 0.007 0.000 1.051 100 I HN 0.436 nan 8.210 nan 0.000 0.413 101 N N 1.194 119.908 118.700 0.023 0.000 2.043 101 N HA -0.274 1.352 4.740 -5.190 0.000 0.193 101 N C 1.827 177.411 175.510 0.124 0.000 1.037 101 N CA 1.844 54.926 53.050 0.055 0.000 0.851 101 N CB -0.190 38.315 38.487 0.029 0.000 1.027 101 N HN 0.391 nan 8.380 nan 0.000 0.422 102 E N -0.097 120.156 120.200 0.087 0.000 2.097 102 E HA -0.142 1.094 4.350 -5.190 0.000 0.196 102 E C 1.924 178.464 176.600 -0.100 0.000 1.000 102 E CA 1.282 57.645 56.400 -0.061 0.000 0.804 102 E CB 0.120 29.851 29.700 0.051 0.000 0.740 102 E HN 0.176 nan 8.360 nan 0.000 0.454 103 V N 0.619 120.542 119.914 0.015 0.000 2.453 103 V HA -0.199 0.807 4.120 -5.190 0.000 0.247 103 V C 2.031 178.143 176.094 0.029 0.000 1.048 103 V CA 1.610 63.907 62.300 -0.004 0.000 1.049 103 V CB -0.593 31.232 31.823 0.003 0.000 0.672 103 V HN 0.331 nan 8.190 nan 0.000 0.457 104 F N 0.969 120.890 119.950 -0.048 0.000 2.161 104 F HA -0.250 1.147 4.527 -5.217 0.000 0.300 104 F C 2.472 178.265 175.800 -0.013 0.000 1.089 104 F CA 1.995 59.989 58.000 -0.011 0.000 1.282 104 F CB -0.132 38.890 39.000 0.037 0.000 1.010 104 F HN 0.183 nan 8.300 nan 0.000 0.485 105 Q N -0.933 119.014 119.800 0.245 0.000 2.096 105 Q HA -0.094 1.132 4.340 -5.190 0.000 0.197 105 Q C 2.105 178.062 176.000 -0.073 0.000 0.964 105 Q CA 1.506 57.390 55.803 0.136 0.000 0.838 105 Q CB -0.022 28.799 28.738 0.139 0.000 0.906 105 Q HN 0.468 nan 8.270 nan 0.000 0.444 106 M N -1.015 118.469 119.600 -0.194 0.000 2.421 106 M HA 0.199 1.565 4.480 -5.190 0.000 0.258 106 M C 0.337 176.552 176.300 -0.140 0.000 1.122 106 M CA 0.357 55.528 55.300 -0.215 0.000 1.078 106 M CB 1.393 33.787 32.600 -0.343 0.000 1.380 106 M HN 0.234 nan 8.290 nan 0.000 0.499 107 G N 0.436 109.158 108.800 -0.130 0.000 2.716 107 G HA2 -0.176 0.670 3.960 -5.190 0.000 0.686 107 G HA3 -0.176 0.670 3.960 -5.190 0.000 0.686 107 G C 0.137 174.992 174.900 -0.075 0.000 1.337 107 G CA -0.514 44.518 45.100 -0.113 0.000 0.829 107 G HN -0.003 nan 8.290 nan 0.000 0.599 108 V N 1.335 121.209 119.914 -0.067 0.000 2.287 108 V HA -0.232 0.773 4.120 -5.190 0.000 0.248 108 V C 3.157 179.230 176.094 -0.035 0.000 1.053 108 V CA 3.302 65.574 62.300 -0.046 0.000 1.027 108 V CB -1.111 30.682 31.823 -0.050 0.000 0.646 108 V HN 1.013 nan 8.190 nan 0.000 0.447 109 T N 0.149 114.674 114.554 -0.048 0.000 2.684 109 T HA -0.141 1.095 4.350 -5.190 0.000 0.267 109 T C 1.896 176.566 174.700 -0.050 0.000 1.036 109 T CA 1.619 63.690 62.100 -0.048 0.000 1.148 109 T CB -0.781 68.054 68.868 -0.056 0.000 0.863 109 T HN 0.632 nan 8.240 nan 0.000 0.436 110 G N 0.991 109.765 108.800 -0.044 0.000 2.446 110 G HA2 -0.187 0.658 3.960 -5.190 0.000 0.217 110 G HA3 -0.187 0.658 3.960 -5.190 0.000 0.217 110 G C 1.717 176.650 174.900 0.055 0.000 1.168 110 G CA 0.949 46.032 45.100 -0.028 0.000 0.771 110 G HN 0.437 nan 8.290 nan 0.000 0.551 111 V N 1.439 121.409 119.914 0.094 0.000 2.358 111 V HA -0.076 0.929 4.120 -5.190 0.000 0.246 111 V C 3.241 179.444 176.094 0.182 0.000 1.047 111 V CA 1.897 64.315 62.300 0.197 0.000 1.035 111 V CB -0.676 31.191 31.823 0.072 0.000 0.658 111 V HN 0.464 nan 8.190 nan 0.000 0.452 112 A N 0.282 123.139 122.820 0.062 0.000 2.168 112 A HA 0.066 1.272 4.320 -5.190 0.000 0.215 112 A C 2.190 179.772 177.584 -0.003 0.000 1.152 112 A CA 1.267 53.325 52.037 0.034 0.000 0.716 112 A CB -0.689 18.313 19.000 0.004 0.000 0.794 112 A HN 0.544 nan 8.150 nan 0.000 0.465 113 G N -1.705 107.049 108.800 -0.077 0.000 2.813 113 G HA2 0.153 0.999 3.960 -5.190 0.000 0.209 113 G HA3 0.153 0.999 3.960 -5.190 0.000 0.209 113 G C 0.283 175.012 174.900 -0.285 0.000 1.150 113 G CA -0.083 44.891 45.100 -0.210 0.000 0.785 113 G HN 0.410 nan 8.290 nan 0.000 0.535 114 F N 2.037 121.983 119.950 -0.006 0.000 2.573 114 F HA 0.238 1.687 4.527 -5.129 0.000 0.349 114 F C 1.789 177.580 175.800 -0.015 0.000 1.213 114 F CA -0.411 57.587 58.000 -0.005 0.000 1.300 114 F CB 0.474 39.472 39.000 -0.002 0.000 1.661 114 F HN -0.086 nan 8.300 nan 0.000 0.616 115 T N -0.518 114.082 114.554 0.078 0.000 2.720 115 T HA -0.215 1.021 4.350 -5.190 0.000 0.268 115 T C 1.905 176.633 174.700 0.048 0.000 1.037 115 T CA 1.539 63.666 62.100 0.045 0.000 1.144 115 T CB -0.111 68.764 68.868 0.010 0.000 0.864 115 T HN 0.344 nan 8.240 nan 0.000 0.444 116 N N 0.766 119.502 118.700 0.061 0.000 2.106 116 N HA -0.044 1.581 4.740 -5.190 0.000 0.188 116 N C 1.926 177.452 175.510 0.027 0.000 1.029 116 N CA 0.658 53.731 53.050 0.038 0.000 0.848 116 N CB -0.860 37.654 38.487 0.045 0.000 1.007 116 N HN 0.150 nan 8.380 nan 0.000 0.423 117 V N 1.410 121.359 119.914 0.058 0.000 2.324 117 V HA -0.225 0.781 4.120 -5.190 0.000 0.250 117 V C 2.222 178.293 176.094 -0.038 0.000 1.060 117 V CA 1.374 63.667 62.300 -0.012 0.000 1.042 117 V CB -0.631 31.165 31.823 -0.045 0.000 0.650 117 V HN 0.283 nan 8.190 nan 0.000 0.450 118 L N -0.545 120.683 121.223 0.008 0.000 2.017 118 L HA -0.216 1.010 4.340 -5.190 0.000 0.208 118 L C 2.729 179.591 176.870 -0.014 0.000 1.073 118 L CA 2.100 56.942 54.840 0.003 0.000 0.745 118 L CB -0.697 41.382 42.059 0.033 0.000 0.894 118 L HN 0.252 nan 8.230 nan 0.000 0.432 119 R N 0.208 120.699 120.500 -0.015 0.000 2.081 119 R HA -0.166 1.060 4.340 -5.190 0.000 0.235 119 R C 2.355 178.615 176.300 -0.067 0.000 1.131 119 R CA 1.532 57.612 56.100 -0.033 0.000 0.960 119 R CB -0.133 30.151 30.300 -0.026 0.000 0.856 119 R HN 0.272 nan 8.270 nan 0.000 0.436 120 M N 0.347 119.902 119.600 -0.075 0.000 2.086 120 M HA -0.182 1.184 4.480 -5.190 0.000 0.261 120 M C 2.279 178.471 176.300 -0.181 0.000 1.067 120 M CA 1.643 56.870 55.300 -0.121 0.000 1.116 120 M CB -0.301 32.242 32.600 -0.096 0.000 1.348 120 M HN 0.168 nan 8.290 nan 0.000 0.407 121 L N -0.198 120.958 121.223 -0.113 0.000 2.043 121 L HA -0.282 0.943 4.340 -5.190 0.000 0.212 121 L C 2.682 179.495 176.870 -0.095 0.000 1.075 121 L CA 1.609 56.421 54.840 -0.047 0.000 0.752 121 L CB -0.715 41.356 42.059 0.021 0.000 0.891 121 L HN 0.430 nan 8.230 nan 0.000 0.432 122 Q N -0.159 119.601 119.800 -0.067 0.000 2.170 122 Q HA -0.234 0.992 4.340 -5.190 0.000 0.203 122 Q C 1.888 177.814 176.000 -0.122 0.000 0.976 122 Q CA 1.397 57.169 55.803 -0.053 0.000 0.858 122 Q CB 0.117 28.842 28.738 -0.021 0.000 0.907 122 Q HN 0.539 nan 8.270 nan 0.000 0.433 123 Q N -0.287 119.401 119.800 -0.187 0.000 2.320 123 Q HA 0.054 1.280 4.340 -5.190 0.000 0.201 123 Q C -0.551 175.217 176.000 -0.387 0.000 0.910 123 Q CA 0.042 55.714 55.803 -0.219 0.000 0.946 123 Q CB 0.521 29.158 28.738 -0.169 0.000 1.062 123 Q HN 0.208 nan 8.270 nan 0.000 0.503 124 K N 0.448 120.448 120.400 -0.665 0.000 3.069 124 K HA -0.206 1.000 4.320 -5.190 0.000 0.267 124 K C -0.671 175.128 176.600 -1.335 0.000 1.082 124 K CA 0.562 55.995 56.287 -1.423 0.000 0.782 124 K CB -1.243 30.753 32.500 -0.841 0.000 1.230 124 K HN 0.274 nan 8.250 nan 0.000 0.488 125 R N 0.345 120.370 120.500 -0.791 0.000 3.657 125 R HA 0.073 1.298 4.340 -5.190 0.000 0.220 125 R C 0.689 176.815 176.300 -0.290 0.000 1.548 125 R CA -0.245 55.588 56.100 -0.444 0.000 1.465 125 R CB -0.219 29.936 30.300 -0.243 0.000 1.330 125 R HN 0.304 nan 8.270 nan 0.000 0.707 126 W N 0.700 121.989 121.300 -0.020 0.000 2.355 126 W HA -0.156 1.385 4.660 -5.199 0.000 0.309 126 W C 1.188 177.696 176.519 -0.017 0.000 1.206 126 W CA 0.471 57.808 57.345 -0.012 0.000 1.284 126 W CB -0.053 29.413 29.460 0.009 0.000 1.145 126 W HN 0.372 nan 8.180 nan 0.000 0.502 127 D N 0.543 121.055 120.400 0.186 0.000 2.104 127 D HA -0.187 1.338 4.640 -5.190 0.000 0.194 127 D C 1.705 178.028 176.300 0.039 0.000 0.994 127 D CA 1.749 55.805 54.000 0.095 0.000 0.830 127 D CB -0.696 40.140 40.800 0.060 0.000 0.959 127 D HN 0.280 nan 8.370 nan 0.000 0.452 128 E N 0.525 120.729 120.200 0.007 0.000 2.077 128 E HA -0.148 1.088 4.350 -5.190 0.000 0.193 128 E C 2.143 178.729 176.600 -0.023 0.000 0.989 128 E CA 1.068 57.456 56.400 -0.019 0.000 0.800 128 E CB -0.146 29.529 29.700 -0.042 0.000 0.746 128 E HN 0.261 nan 8.360 nan 0.000 0.452 129 A N 1.575 124.385 122.820 -0.016 0.000 1.877 129 A HA -0.152 1.053 4.320 -5.190 0.000 0.216 129 A C 2.422 179.975 177.584 -0.052 0.000 1.186 129 A CA 1.827 53.838 52.037 -0.044 0.000 0.620 129 A CB -0.762 18.223 19.000 -0.026 0.000 0.822 129 A HN 0.301 nan 8.150 nan 0.000 0.443 130 A N -0.714 122.110 122.820 0.007 0.000 1.933 130 A HA 0.014 1.220 4.320 -5.190 0.000 0.218 130 A C 2.228 179.767 177.584 -0.074 0.000 1.175 130 A CA 1.762 53.798 52.037 -0.003 0.000 0.628 130 A CB -0.881 18.147 19.000 0.047 0.000 0.814 130 A HN 0.391 nan 8.150 nan 0.000 0.444 131 V N 0.997 120.876 119.914 -0.058 0.000 2.343 131 V HA -0.244 0.762 4.120 -5.190 0.000 0.247 131 V C 2.213 178.250 176.094 -0.094 0.000 1.051 131 V CA 2.071 64.323 62.300 -0.080 0.000 1.036 131 V CB -0.815 30.982 31.823 -0.044 0.000 0.654 131 V HN 0.585 nan 8.190 nan 0.000 0.451 132 N N -0.165 118.494 118.700 -0.069 0.000 2.331 132 N HA -0.005 1.621 4.740 -5.190 0.000 0.180 132 N C 1.813 177.268 175.510 -0.091 0.000 1.019 132 N CA 0.979 54.001 53.050 -0.045 0.000 0.881 132 N CB -0.027 38.456 38.487 -0.007 0.000 0.972 132 N HN 0.393 nan 8.380 nan 0.000 0.435 133 L N 0.893 122.020 121.223 -0.161 0.000 2.141 133 L HA -0.036 1.190 4.340 -5.190 0.000 0.209 133 L C 2.267 179.014 176.870 -0.205 0.000 1.094 133 L CA 0.537 55.241 54.840 -0.228 0.000 0.763 133 L CB -0.300 41.686 42.059 -0.123 0.000 0.908 133 L HN 0.081 nan 8.230 nan 0.000 0.437 134 A N -0.310 122.305 122.820 -0.343 0.000 2.172 134 A HA -0.124 1.082 4.320 -5.190 0.000 0.216 134 A C 1.237 178.647 177.584 -0.290 0.000 1.154 134 A CA 0.842 52.445 52.037 -0.723 0.000 0.701 134 A CB -0.330 18.080 19.000 -0.984 0.000 0.789 134 A HN 0.293 nan 8.150 nan 0.000 0.465 135 K N 1.635 121.988 120.400 -0.079 0.000 2.758 135 K HA 0.243 1.449 4.320 -5.190 0.000 0.250 135 K C -0.547 176.175 176.600 0.203 0.000 1.268 135 K CA 0.174 56.504 56.287 0.071 0.000 1.228 135 K CB -0.027 32.518 32.500 0.075 0.000 1.715 135 K HN 0.466 nan 8.250 nan 0.000 0.334 136 S N -1.097 114.753 115.700 0.249 0.000 2.564 136 S HA 0.314 1.670 4.470 -5.190 0.000 0.274 136 S C 0.611 175.419 174.600 0.346 0.000 1.124 136 S CA -1.138 57.294 58.200 0.386 0.000 0.869 136 S CB 2.298 65.777 63.200 0.465 0.000 1.105 136 S HN 0.435 nan 8.310 nan 0.000 0.472 137 R N -0.117 120.585 120.500 0.338 0.000 2.091 137 R HA -0.131 1.095 4.340 -5.190 0.000 0.238 137 R C 1.841 178.330 176.300 0.314 0.000 1.136 137 R CA 2.051 58.313 56.100 0.269 0.000 0.959 137 R CB -0.475 29.964 30.300 0.233 0.000 0.856 137 R HN 0.815 nan 8.270 nan 0.000 0.437 138 W N 0.786 122.201 121.300 0.191 0.000 2.302 138 W HA -0.323 4.410 4.660 0.123 0.000 0.320 138 W C 1.891 178.505 176.519 0.158 0.000 1.241 138 W CA 1.955 59.403 57.345 0.172 0.000 1.264 138 W CB -1.137 28.437 29.460 0.189 0.000 1.154 138 W HN 0.202 nan 8.180 nan 0.000 0.483 139 Y N 1.950 122.182 120.300 -0.113 0.000 2.165 139 Y HA -0.303 1.107 4.550 -5.233 0.000 0.286 139 Y C 2.335 178.133 175.900 -0.168 0.000 1.155 139 Y CA 2.673 60.583 58.100 -0.316 0.000 1.164 139 Y CB -0.929 37.420 38.460 -0.184 0.000 0.978 139 Y HN -0.024 nan 8.280 nan 0.000 0.513 140 N N -0.153 118.503 118.700 -0.072 0.000 2.216 140 N HA -0.137 1.489 4.740 -5.190 0.000 0.183 140 N C 1.610 177.046 175.510 -0.124 0.000 1.017 140 N CA 1.628 54.609 53.050 -0.114 0.000 0.861 140 N CB -0.266 38.238 38.487 0.028 0.000 0.986 140 N HN 0.611 nan 8.380 nan 0.000 0.428 141 Q N -0.679 119.089 119.800 -0.053 0.000 2.297 141 Q HA 0.158 1.384 4.340 -5.190 0.000 0.203 141 Q C 0.278 176.257 176.000 -0.036 0.000 0.931 141 Q CA 0.568 56.360 55.803 -0.017 0.000 0.885 141 Q CB 0.615 29.389 28.738 0.060 0.000 0.991 141 Q HN 0.251 nan 8.270 nan 0.000 0.498 142 c N 2.748 121.301 118.600 -0.079 0.000 3.075 142 c HA 0.268 1.724 4.570 -5.190 0.000 0.262 142 c C -1.333 172.595 174.090 -0.270 0.000 1.371 142 c CA -1.354 54.919 56.329 -0.093 0.000 1.594 142 c CB -0.050 42.487 42.510 0.045 0.000 1.849 142 c HN 0.310 nan 8.230 nan 0.000 0.475 143 P HA -0.157 nan 4.420 nan 0.000 0.215 143 P C 0.959 178.056 177.300 -0.339 0.000 1.157 143 P CA 1.731 64.543 63.100 -0.480 0.000 0.868 143 P CB 0.346 31.799 31.700 -0.411 0.000 0.788 144 D N -0.096 120.184 120.400 -0.200 0.000 2.149 144 D HA -0.130 1.396 4.640 -5.190 0.000 0.201 144 D C 2.054 178.288 176.300 -0.109 0.000 0.972 144 D CA 0.880 54.797 54.000 -0.138 0.000 0.835 144 D CB -0.336 40.406 40.800 -0.096 0.000 0.966 144 D HN 0.325 nan 8.370 nan 0.000 0.476 145 R N 0.716 121.174 120.500 -0.070 0.000 2.319 145 R HA 0.237 1.463 4.340 -5.190 0.000 0.204 145 R C 1.120 177.438 176.300 0.031 0.000 0.954 145 R CA 0.386 56.505 56.100 0.032 0.000 1.066 145 R CB 0.260 30.624 30.300 0.107 0.000 0.991 145 R HN 0.032 nan 8.270 nan 0.000 0.486 146 A N 1.524 124.203 122.820 -0.235 0.000 1.997 146 A HA 0.026 1.232 4.320 -5.190 0.000 0.198 146 A C 1.770 179.206 177.584 -0.247 0.000 1.449 146 A CA 0.212 51.880 52.037 -0.614 0.000 0.908 146 A CB 0.096 18.320 19.000 -1.293 0.000 0.984 146 A HN 0.374 nan 8.150 nan 0.000 0.487 147 K N 0.489 120.820 120.400 -0.115 0.000 2.103 147 K HA -0.072 1.134 4.320 -5.190 0.000 0.207 147 K C 1.846 178.445 176.600 -0.001 0.000 1.048 147 K CA 1.641 57.953 56.287 0.041 0.000 0.930 147 K CB -0.288 32.222 32.500 0.018 0.000 0.716 147 K HN 0.330 nan 8.250 nan 0.000 0.444 148 R N 0.808 121.277 120.500 -0.052 0.000 2.073 148 R HA -0.009 1.217 4.340 -5.190 0.000 0.229 148 R C 2.324 178.676 176.300 0.088 0.000 1.120 148 R CA 1.295 57.331 56.100 -0.106 0.000 0.967 148 R CB -0.449 29.604 30.300 -0.410 0.000 0.862 148 R HN 0.052 nan 8.270 nan 0.000 0.436 149 V N 1.426 121.456 119.914 0.193 0.000 2.295 149 V HA -0.244 0.761 4.120 -5.190 0.000 0.246 149 V C 2.252 178.458 176.094 0.186 0.000 1.049 149 V CA 1.729 64.170 62.300 0.235 0.000 1.024 149 V CB -0.382 31.700 31.823 0.432 0.000 0.648 149 V HN 0.269 nan 8.190 nan 0.000 0.447 150 I N 0.032 120.732 120.570 0.218 0.000 2.226 150 I HA -0.219 0.837 4.170 -5.190 0.000 0.245 150 I C 2.509 178.722 176.117 0.161 0.000 1.100 150 I CA 1.758 63.206 61.300 0.246 0.000 1.374 150 I CB -0.575 37.484 38.000 0.098 0.000 1.057 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N -0.157 114.445 114.554 0.079 0.000 2.833 151 T HA -0.141 1.095 4.350 -5.190 0.000 0.269 151 T C 1.870 176.573 174.700 0.006 0.000 1.054 151 T CA 1.801 63.922 62.100 0.035 0.000 1.135 151 T CB -0.263 68.608 68.868 0.005 0.000 0.869 151 T HN 0.372 nan 8.240 nan 0.000 0.466 152 T N 1.555 116.103 114.554 -0.010 0.000 2.812 152 T HA 0.020 1.256 4.350 -5.190 0.000 0.264 152 T C 1.519 176.097 174.700 -0.204 0.000 1.042 152 T CA 0.786 62.806 62.100 -0.134 0.000 1.140 152 T CB -0.431 68.338 68.868 -0.165 0.000 0.870 152 T HN 0.270 nan 8.240 nan 0.000 0.445 153 F N 1.516 121.407 119.950 -0.098 0.000 2.216 153 F HA 0.021 1.392 4.527 -5.260 0.000 0.300 153 F C 2.512 178.206 175.800 -0.176 0.000 1.085 153 F CA 0.729 58.651 58.000 -0.131 0.000 1.326 153 F CB -0.376 38.631 39.000 0.012 0.000 1.027 153 F HN 0.008 nan 8.300 nan 0.000 0.497 154 R N -0.005 120.551 120.500 0.094 0.000 2.066 154 R HA -0.136 1.090 4.340 -5.190 0.000 0.232 154 R C 2.190 178.421 176.300 -0.116 0.000 1.131 154 R CA 2.069 58.201 56.100 0.053 0.000 0.955 154 R CB -0.396 29.945 30.300 0.069 0.000 0.851 154 R HN 0.393 nan 8.270 nan 0.000 0.432 155 T N -4.277 110.182 114.554 -0.159 0.000 3.040 155 T HA 0.193 1.429 4.350 -5.190 0.000 0.252 155 T C 1.369 175.893 174.700 -0.293 0.000 1.064 155 T CA 0.560 62.554 62.100 -0.177 0.000 1.110 155 T CB 0.460 69.266 68.868 -0.103 0.000 0.921 155 T HN 0.411 nan 8.240 nan 0.000 0.480 156 G N 1.846 110.413 108.800 -0.388 0.000 2.153 156 G HA2 -0.224 0.622 3.960 -5.190 0.000 0.252 156 G HA3 -0.224 0.622 3.960 -5.190 0.000 0.252 156 G C 0.251 174.929 174.900 -0.369 0.000 0.994 156 G CA 0.830 45.664 45.100 -0.444 0.000 0.698 156 G HN 1.248 nan 8.290 nan 0.000 0.521 157 T N -4.664 109.707 114.554 -0.305 0.000 2.926 157 T HA 0.565 1.801 4.350 -5.190 0.000 0.289 157 T C 0.560 175.113 174.700 -0.245 0.000 1.054 157 T CA -0.455 61.498 62.100 -0.245 0.000 1.015 157 T CB 1.389 70.207 68.868 -0.085 0.000 1.167 157 T HN 0.250 nan 8.240 nan 0.000 0.526 158 W N 0.142 121.439 121.300 -0.006 0.000 3.345 158 W HA 0.202 1.745 4.660 -5.195 0.000 0.282 158 W C 0.978 177.555 176.519 0.096 0.000 1.302 158 W CA -0.469 56.905 57.345 0.048 0.000 1.724 158 W CB 0.023 29.494 29.460 0.019 0.000 1.104 158 W HN 0.755 nan 8.180 nan 0.000 0.694 159 D N 0.519 121.051 120.400 0.220 0.000 2.182 159 D HA -0.183 1.343 4.640 -5.190 0.000 0.201 159 D C 2.227 178.595 176.300 0.113 0.000 0.986 159 D CA 1.519 55.604 54.000 0.142 0.000 0.847 159 D CB -0.407 40.433 40.800 0.066 0.000 0.942 159 D HN 0.138 nan 8.370 nan 0.000 0.467 160 A N -0.752 122.132 122.820 0.107 0.000 2.168 160 A HA -0.114 1.092 4.320 -5.190 0.000 0.215 160 A C 1.085 178.534 177.584 -0.224 0.000 1.152 160 A CA 0.683 52.679 52.037 -0.068 0.000 0.716 160 A CB -0.487 18.430 19.000 -0.139 0.000 0.794 160 A HN 0.276 nan 8.150 nan 0.000 0.465 161 Y N -0.551 119.821 120.300 0.120 0.000 2.467 161 Y HA 0.225 1.651 4.550 -5.207 0.000 0.250 161 Y C 1.214 177.142 175.900 0.046 0.000 1.155 161 Y CA -0.194 57.962 58.100 0.093 0.000 1.249 161 Y CB 0.349 38.893 38.460 0.140 0.000 1.146 161 Y HN 0.096 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.482 120.400 0.136 0.000 2.780 162 K HA 0.000 1.206 4.320 -5.190 0.000 0.191 162 K CA 0.000 56.336 56.287 0.081 0.000 0.838 162 K CB 0.000 32.549 32.500 0.082 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543