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 3gup_1_B 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 0.000 175.787 176.300 -0.854 0.000 1.140 1 M CA 0.000 54.870 55.300 -0.716 0.000 0.988 1 M CB 0.000 31.933 32.600 -1.112 0.000 1.302 2 N N 1.954 120.194 118.700 -0.767 0.000 3.179 2 N HA 0.440 5.180 4.740 -0.000 0.000 0.250 2 N C -0.256 175.087 175.510 -0.279 0.000 1.507 2 N CA -0.697 52.110 53.050 -0.405 0.000 0.883 2 N CB 0.205 38.643 38.487 -0.082 0.000 1.435 2 N HN 0.534 nan 8.380 nan 0.000 0.532 3 I N -0.328 120.169 120.570 -0.122 0.000 2.361 3 I HA 0.074 4.244 4.170 -0.000 0.000 0.251 3 I C 0.933 176.818 176.117 -0.386 0.000 1.133 3 I CA 1.287 62.435 61.300 -0.253 0.000 1.413 3 I CB -0.547 37.222 38.000 -0.386 0.000 1.073 3 I HN 0.587 nan 8.210 nan 0.000 0.424 4 F N 0.965 120.873 119.950 -0.070 0.000 2.113 4 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 4 F C 2.500 178.369 175.800 0.116 0.000 1.103 4 F CA 1.653 59.688 58.000 0.059 0.000 1.248 4 F CB -0.968 38.043 39.000 0.019 0.000 0.999 4 F HN 0.084 nan 8.300 nan 0.000 0.475 5 E N 0.007 120.286 120.200 0.131 0.000 2.110 5 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 5 E C 2.220 178.784 176.600 -0.060 0.000 0.988 5 E CA 1.328 57.734 56.400 0.011 0.000 0.804 5 E CB -0.314 29.333 29.700 -0.088 0.000 0.745 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.704 120.186 119.600 -0.196 0.000 2.065 6 M HA -0.222 4.258 4.480 -0.000 0.000 0.259 6 M C 2.180 178.423 176.300 -0.094 0.000 1.071 6 M CA 1.632 56.730 55.300 -0.337 0.000 1.109 6 M CB -0.064 32.274 32.600 -0.437 0.000 1.313 6 M HN 0.134 nan 8.290 nan 0.000 0.408 7 L N -0.535 120.637 121.223 -0.085 0.000 2.141 7 L HA -0.177 4.162 4.340 -0.000 0.000 0.209 7 L C 2.624 179.461 176.870 -0.055 0.000 1.094 7 L CA 0.928 55.718 54.840 -0.084 0.000 0.763 7 L CB -0.492 41.419 42.059 -0.248 0.000 0.908 7 L HN 0.319 nan 8.230 nan 0.000 0.437 8 R N -0.034 120.443 120.500 -0.037 0.000 2.091 8 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 8 R C 2.233 178.525 176.300 -0.013 0.000 1.136 8 R CA 1.451 57.492 56.100 -0.097 0.000 0.959 8 R CB -0.388 29.880 30.300 -0.054 0.000 0.856 8 R HN 0.363 nan 8.270 nan 0.000 0.437 9 I N 0.705 121.309 120.570 0.056 0.000 2.252 9 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 9 I C 1.606 177.794 176.117 0.118 0.000 1.102 9 I CA 1.248 62.614 61.300 0.110 0.000 1.385 9 I CB -0.233 37.905 38.000 0.230 0.000 1.064 9 I HN 0.090 nan 8.210 nan 0.000 0.414 10 D N 0.305 120.802 120.400 0.161 0.000 2.162 10 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 10 D C 2.088 178.467 176.300 0.131 0.000 0.967 10 D CA 1.058 55.157 54.000 0.165 0.000 0.840 10 D CB -0.018 40.919 40.800 0.229 0.000 0.972 10 D HN 0.344 nan 8.370 nan 0.000 0.482 11 E N 0.159 120.425 120.200 0.110 0.000 2.307 11 E HA 0.193 4.543 4.350 -0.000 0.000 0.195 11 E C 1.362 178.012 176.600 0.083 0.000 0.975 11 E CA 0.432 56.919 56.400 0.146 0.000 0.878 11 E CB 0.760 30.580 29.700 0.200 0.000 0.845 11 E HN 0.172 nan 8.360 nan 0.000 0.488 12 G N 1.853 110.664 108.800 0.018 0.000 2.692 12 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 12 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 12 G C -0.693 174.183 174.900 -0.041 0.000 1.340 12 G CA 0.058 45.142 45.100 -0.026 0.000 0.896 12 G HN 0.216 nan 8.290 nan 0.000 0.570 13 L N 0.143 121.333 121.223 -0.055 0.000 2.404 13 L HA 0.841 5.181 4.340 -0.000 0.000 0.272 13 L C -0.174 176.672 176.870 -0.041 0.000 0.980 13 L CA -0.755 54.060 54.840 -0.041 0.000 0.836 13 L CB 1.595 43.621 42.059 -0.055 0.000 1.238 13 L HN 0.765 nan 8.230 nan 0.000 0.408 14 R N 5.409 125.909 120.500 -0.001 0.000 2.686 14 R HA 0.508 4.847 4.340 -0.000 0.000 0.286 14 R C -0.246 176.098 176.300 0.072 0.000 0.969 14 R CA -0.634 55.455 56.100 -0.019 0.000 0.898 14 R CB 1.951 32.156 30.300 -0.159 0.000 1.183 14 R HN 0.781 nan 8.270 nan 0.000 0.456 15 L N 1.127 122.381 121.223 0.052 0.000 2.667 15 L HA 0.226 4.566 4.340 -0.000 0.000 0.232 15 L C 0.510 177.430 176.870 0.084 0.000 1.138 15 L CA 0.124 55.004 54.840 0.066 0.000 0.921 15 L CB -0.116 41.965 42.059 0.037 0.000 1.180 15 L HN 0.431 nan 8.230 nan 0.000 0.487 16 K N 0.129 120.600 120.400 0.117 0.000 2.435 16 K HA 0.517 4.836 4.320 -0.000 0.000 0.251 16 K C -0.370 176.364 176.600 0.223 0.000 0.954 16 K CA -0.765 55.600 56.287 0.130 0.000 0.820 16 K CB 1.836 34.391 32.500 0.092 0.000 1.292 16 K HN -0.131 nan 8.250 nan 0.000 0.436 17 I N 3.605 124.279 120.570 0.174 0.000 2.906 17 I HA -0.062 4.108 4.170 -0.000 0.000 0.302 17 I C -0.379 175.920 176.117 0.304 0.000 1.220 17 I CA 0.400 61.815 61.300 0.192 0.000 1.441 17 I CB -0.535 37.524 38.000 0.098 0.000 1.336 17 I HN 0.662 nan 8.210 nan 0.000 0.565 18 Y N 4.389 124.781 120.300 0.153 0.000 2.609 18 Y HA 0.616 5.166 4.550 -0.000 0.000 0.342 18 Y C -0.923 175.069 175.900 0.153 0.000 1.058 18 Y CA -1.773 56.411 58.100 0.141 0.000 1.055 18 Y CB 0.826 39.340 38.460 0.089 0.000 1.292 18 Y HN 0.270 nan 8.280 nan 0.000 0.476 19 K N 2.572 123.052 120.400 0.133 0.000 2.234 19 K HA 0.179 4.498 4.320 -0.000 0.000 0.282 19 K C -0.795 175.814 176.600 0.014 0.000 1.039 19 K CA -0.620 55.633 56.287 -0.057 0.000 0.928 19 K CB 0.673 33.116 32.500 -0.096 0.000 1.039 19 K HN 0.834 nan 8.250 nan 0.000 0.470 20 D N 0.984 121.322 120.400 -0.103 0.000 2.414 20 D HA -0.050 4.590 4.640 -0.000 0.000 0.259 20 D C 1.274 177.599 176.300 0.041 0.000 1.269 20 D CA -0.691 53.331 54.000 0.037 0.000 1.028 20 D CB 0.094 40.899 40.800 0.009 0.000 1.093 20 D HN 0.636 nan 8.370 nan 0.000 0.545 21 c N -2.237 116.416 118.600 0.088 0.000 2.422 21 c HA 0.017 4.586 4.570 -0.000 0.000 0.286 21 c C 1.780 175.865 174.090 -0.007 0.000 1.412 21 c CA 0.152 56.511 56.329 0.050 0.000 1.786 21 c CB -1.308 41.254 42.510 0.086 0.000 1.835 21 c HN 0.600 nan 8.230 nan 0.000 0.533 22 E N 0.525 120.700 120.200 -0.043 0.000 2.385 22 E HA 0.236 4.586 4.350 -0.000 0.000 0.194 22 E C 1.832 178.137 176.600 -0.491 0.000 1.013 22 E CA 0.591 56.882 56.400 -0.182 0.000 0.866 22 E CB 0.005 29.665 29.700 -0.067 0.000 0.832 22 E HN 0.829 nan 8.360 nan 0.000 0.500 23 G N 0.540 109.099 108.800 -0.402 0.000 2.144 23 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 23 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 23 G C -0.418 174.143 174.900 -0.566 0.000 0.988 23 G CA -0.160 44.667 45.100 -0.455 0.000 0.659 23 G HN 0.102 nan 8.290 nan 0.000 0.522 24 Y N -0.191 119.966 120.300 -0.238 0.000 2.387 24 Y HA 0.668 5.218 4.550 0.000 0.000 0.330 24 Y C 0.692 176.386 175.900 -0.344 0.000 1.133 24 Y CA -1.988 55.929 58.100 -0.304 0.000 1.152 24 Y CB 0.561 38.922 38.460 -0.164 0.000 1.215 24 Y HN 0.155 nan 8.280 nan 0.000 0.466 25 Y N 0.908 121.252 120.300 0.074 0.000 2.526 25 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 25 Y C 0.563 176.392 175.900 -0.119 0.000 1.156 25 Y CA 0.152 58.226 58.100 -0.043 0.000 1.419 25 Y CB 0.185 38.641 38.460 -0.007 0.000 1.250 25 Y HN 0.452 nan 8.280 nan 0.000 0.540 26 T N 4.718 119.197 114.554 -0.124 0.000 2.894 26 T HA 0.663 5.013 4.350 -0.000 0.000 0.309 26 T C -1.164 173.364 174.700 -0.287 0.000 1.208 26 T CA -0.665 61.254 62.100 -0.303 0.000 1.016 26 T CB 1.854 70.347 68.868 -0.626 0.000 1.192 26 T HN 0.576 nan 8.240 nan 0.000 0.491 27 I N -0.047 120.546 120.570 0.039 0.000 3.279 27 I HA 0.626 4.796 4.170 -0.000 0.000 0.315 27 I C 0.764 177.073 176.117 0.320 0.000 1.225 27 I CA 0.223 61.683 61.300 0.266 0.000 0.947 27 I CB 1.664 39.778 38.000 0.188 0.000 1.293 27 I HN 0.890 nan 8.210 nan 0.000 0.468 28 G N 2.967 111.926 108.800 0.265 0.000 2.611 28 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.301 28 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.301 28 G C -0.078 174.938 174.900 0.194 0.000 1.233 28 G CA 0.441 45.651 45.100 0.184 0.000 0.993 28 G HN 0.719 nan 8.290 nan 0.000 0.553 29 I N 2.602 123.262 120.570 0.150 0.000 2.243 29 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 29 I C 1.465 177.811 176.117 0.382 0.000 1.140 29 I CA 0.883 62.237 61.300 0.091 0.000 1.289 29 I CB 0.069 37.830 38.000 -0.399 0.000 1.498 29 I HN 1.709 nan 8.210 nan 0.000 0.561 30 G N 3.040 112.080 108.800 0.399 0.000 2.179 30 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 30 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 30 G C 0.256 175.284 174.900 0.214 0.000 1.010 30 G CA 0.032 45.375 45.100 0.405 0.000 0.736 30 G HN 0.746 nan 8.290 nan 0.000 0.513 31 H N 0.168 119.320 119.070 0.136 0.000 3.017 31 H HA 0.463 5.019 4.556 -0.000 0.000 0.276 31 H C 0.860 176.167 175.328 -0.035 0.000 1.062 31 H CA -0.567 55.494 56.048 0.023 0.000 1.486 31 H CB 0.315 30.121 29.762 0.072 0.000 1.507 31 H HN 0.257 nan 8.280 nan 0.000 0.508 32 L N 7.358 128.253 121.223 -0.547 0.000 2.418 32 L HA -0.007 4.332 4.340 -0.000 0.000 0.274 32 L C 0.455 177.091 176.870 -0.391 0.000 1.135 32 L CA 0.046 54.664 54.840 -0.369 0.000 0.870 32 L CB 0.415 42.280 42.059 -0.323 0.000 1.154 32 L HN 0.896 nan 8.230 nan 0.000 0.462 33 L N 3.604 124.762 121.223 -0.109 0.000 2.145 33 L HA 0.090 4.430 4.340 -0.000 0.000 0.201 33 L C 0.939 177.803 176.870 -0.011 0.000 1.075 33 L CA 0.750 55.600 54.840 0.016 0.000 0.773 33 L CB 0.017 42.139 42.059 0.104 0.000 0.936 33 L HN 0.669 nan 8.230 nan 0.000 0.451 34 T N -2.064 112.488 114.554 -0.003 0.000 2.830 34 T HA 0.208 4.558 4.350 -0.000 0.000 0.322 34 T C -0.521 174.125 174.700 -0.089 0.000 1.501 34 T CA -0.673 61.410 62.100 -0.029 0.000 1.036 34 T CB 1.506 70.403 68.868 0.048 0.000 1.379 34 T HN -0.019 nan 8.240 nan 0.000 0.493 35 K N 1.100 121.372 120.400 -0.213 0.000 2.374 35 K HA 0.225 4.545 4.320 -0.000 0.000 0.196 35 K C 0.734 177.319 176.600 -0.025 0.000 1.023 35 K CA -0.171 55.879 56.287 -0.395 0.000 1.103 35 K CB 0.492 32.533 32.500 -0.765 0.000 0.848 35 K HN 0.430 nan 8.250 nan 0.000 0.528 36 S N 2.563 118.294 115.700 0.052 0.000 2.549 36 S HA 0.060 4.530 4.470 -0.000 0.000 0.286 36 S C -1.420 173.324 174.600 0.240 0.000 1.314 36 S CA -1.279 56.992 58.200 0.119 0.000 1.062 36 S CB 0.665 63.923 63.200 0.096 0.000 0.865 36 S HN 0.089 nan 8.310 nan 0.000 0.498 37 P HA 0.054 nan 4.420 nan 0.000 0.242 37 P C -0.263 177.252 177.300 0.359 0.000 1.197 37 P CA 0.361 63.602 63.100 0.235 0.000 0.765 37 P CB -0.113 31.665 31.700 0.131 0.000 0.936 38 D N 0.257 120.816 120.400 0.266 0.000 2.373 38 D HA 0.074 4.714 4.640 -0.000 0.000 0.227 38 D C 1.074 177.330 176.300 -0.074 0.000 1.091 38 D CA -0.613 53.452 54.000 0.108 0.000 0.840 38 D CB 0.688 41.519 40.800 0.050 0.000 1.060 38 D HN -0.271 nan 8.370 nan 0.000 0.502 39 L N 4.865 125.922 121.223 -0.278 0.000 2.129 39 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 39 L C 1.376 178.061 176.870 -0.309 0.000 1.087 39 L CA 1.717 56.194 54.840 -0.605 0.000 0.757 39 L CB -0.579 41.233 42.059 -0.411 0.000 0.896 39 L HN 0.433 nan 8.230 nan 0.000 0.434 40 N N -0.058 118.549 118.700 -0.156 0.000 2.223 40 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 40 N C 1.788 177.250 175.510 -0.080 0.000 1.016 40 N CA 1.394 54.386 53.050 -0.096 0.000 0.863 40 N CB -0.323 38.132 38.487 -0.053 0.000 0.983 40 N HN 0.541 nan 8.380 nan 0.000 0.429 41 A N 0.686 123.464 122.820 -0.071 0.000 2.014 41 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 41 A C 2.309 179.868 177.584 -0.041 0.000 1.163 41 A CA 1.427 53.443 52.037 -0.035 0.000 0.652 41 A CB -0.437 18.563 19.000 0.000 0.000 0.808 41 A HN 0.288 nan 8.150 nan 0.000 0.449 42 A N -0.033 122.726 122.820 -0.102 0.000 1.929 42 A HA -0.085 4.234 4.320 -0.000 0.000 0.216 42 A C 2.090 179.637 177.584 -0.063 0.000 1.176 42 A CA 1.616 53.603 52.037 -0.083 0.000 0.628 42 A CB -0.317 18.539 19.000 -0.239 0.000 0.816 42 A HN 0.494 nan 8.150 nan 0.000 0.444 43 K N 0.218 120.562 120.400 -0.093 0.000 2.103 43 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 43 K C 2.465 179.047 176.600 -0.029 0.000 1.052 43 K CA 1.415 57.667 56.287 -0.058 0.000 0.945 43 K CB -0.134 32.326 32.500 -0.067 0.000 0.722 43 K HN 0.644 nan 8.250 nan 0.000 0.443 44 S N 1.142 116.825 115.700 -0.028 0.000 2.357 44 S HA -0.113 4.356 4.470 -0.000 0.000 0.221 44 S C 1.831 176.430 174.600 -0.003 0.000 1.031 44 S CA 0.791 58.982 58.200 -0.014 0.000 0.982 44 S CB -0.114 63.077 63.200 -0.015 0.000 0.853 44 S HN 0.131 nan 8.310 nan 0.000 0.458 45 E N 1.293 121.495 120.200 0.003 0.000 2.085 45 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 45 E C 2.057 178.680 176.600 0.037 0.000 0.994 45 E CA 1.015 57.430 56.400 0.025 0.000 0.801 45 E CB -0.711 29.010 29.700 0.036 0.000 0.743 45 E HN 0.528 nan 8.360 nan 0.000 0.453 46 L N 1.885 123.126 121.223 0.030 0.000 2.012 46 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 46 L C 1.521 178.394 176.870 0.004 0.000 1.073 46 L CA 2.006 56.861 54.840 0.023 0.000 0.748 46 L CB -0.584 41.488 42.059 0.022 0.000 0.891 46 L HN -0.088 nan 8.230 nan 0.000 0.431 47 D N -0.377 120.023 120.400 0.001 0.000 2.149 47 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 47 D C 2.177 178.476 176.300 -0.002 0.000 0.990 47 D CA 1.443 55.441 54.000 -0.002 0.000 0.839 47 D CB -0.081 40.717 40.800 -0.004 0.000 0.948 47 D HN 0.362 nan 8.370 nan 0.000 0.460 48 K N 0.466 120.868 120.400 0.003 0.000 2.057 48 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 48 K C 1.923 178.525 176.600 0.004 0.000 1.049 48 K CA 1.247 57.537 56.287 0.005 0.000 0.931 48 K CB -0.062 32.445 32.500 0.011 0.000 0.714 48 K HN 0.043 nan 8.250 nan 0.000 0.440 49 A N 0.652 123.474 122.820 0.003 0.000 1.930 49 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 49 A C 1.908 179.471 177.584 -0.036 0.000 1.175 49 A CA 1.151 53.177 52.037 -0.017 0.000 0.627 49 A CB -0.322 18.645 19.000 -0.055 0.000 0.815 49 A HN 0.275 nan 8.150 nan 0.000 0.443 50 I N -1.842 118.710 120.570 -0.030 0.000 2.867 50 I HA 0.119 4.289 4.170 -0.000 0.000 0.265 50 I C 1.902 178.011 176.117 -0.013 0.000 1.162 50 I CA 1.467 62.751 61.300 -0.026 0.000 1.471 50 I CB -1.339 36.647 38.000 -0.023 0.000 1.123 50 I HN 0.514 nan 8.210 nan 0.000 0.440 51 G N 2.390 111.185 108.800 -0.009 0.000 2.157 51 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.239 51 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.239 51 G C 0.411 175.308 174.900 -0.004 0.000 0.982 51 G CA 0.389 45.486 45.100 -0.005 0.000 0.650 51 G HN 0.582 nan 8.290 nan 0.000 0.527 52 R N -1.299 119.198 120.500 -0.004 0.000 2.795 52 R HA 0.534 4.874 4.340 -0.000 0.000 0.268 52 R C -0.795 175.503 176.300 -0.003 0.000 1.041 52 R CA -0.969 55.130 56.100 -0.003 0.000 0.927 52 R CB 0.364 30.662 30.300 -0.002 0.000 1.235 52 R HN 0.021 nan 8.270 nan 0.000 0.463 53 N N 0.410 119.108 118.700 -0.002 0.000 2.421 53 N HA 0.102 4.842 4.740 -0.000 0.000 0.260 53 N C -0.120 175.390 175.510 -0.001 0.000 1.173 53 N CA -0.315 52.734 53.050 -0.002 0.000 0.960 53 N CB 0.546 39.031 38.487 -0.002 0.000 1.273 53 N HN 0.440 nan 8.380 nan 0.000 0.497 54 C N 1.181 120.480 119.300 -0.001 0.000 2.533 54 C HA 0.063 4.523 4.460 -0.000 0.000 0.272 54 C C 0.927 175.919 174.990 0.004 0.000 1.371 54 C CA -0.338 58.681 59.018 0.002 0.000 1.758 54 C CB -1.339 26.403 27.740 0.004 0.000 1.972 54 C HN 0.777 nan 8.230 nan 0.000 0.522 55 N N 0.525 119.225 118.700 0.000 0.000 2.699 55 N HA -0.153 4.587 4.740 -0.000 0.000 0.256 55 N C 0.886 176.399 175.510 0.005 0.000 0.993 55 N CA 0.508 53.558 53.050 -0.001 0.000 0.759 55 N CB -1.107 37.380 38.487 0.000 0.000 0.906 55 N HN 0.786 nan 8.380 nan 0.000 0.541 56 G N -2.570 106.233 108.800 0.006 0.000 2.189 56 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 56 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 56 G C 0.056 174.976 174.900 0.034 0.000 0.975 56 G CA 0.461 45.571 45.100 0.018 0.000 0.644 56 G HN 0.508 nan 8.290 nan 0.000 0.537 57 V N 1.558 121.488 119.914 0.027 0.000 2.789 57 V HA 0.811 4.930 4.120 -0.000 0.000 0.311 57 V C 0.363 176.472 176.094 0.025 0.000 1.073 57 V CA -0.381 61.937 62.300 0.031 0.000 0.921 57 V CB 1.989 33.826 31.823 0.024 0.000 1.009 57 V HN 0.803 nan 8.190 nan 0.000 0.426 58 I N 0.588 121.176 120.570 0.029 0.000 3.042 58 I HA 0.868 5.038 4.170 -0.000 0.000 0.310 58 I C 0.132 176.261 176.117 0.020 0.000 1.117 58 I CA -0.611 60.702 61.300 0.021 0.000 1.003 58 I CB 2.611 40.623 38.000 0.021 0.000 1.228 58 I HN 0.670 nan 8.210 nan 0.000 0.443 59 T N -0.646 113.917 114.554 0.015 0.000 2.874 59 T HA 0.277 4.627 4.350 -0.000 0.000 0.281 59 T C 0.796 175.506 174.700 0.018 0.000 0.994 59 T CA -0.456 61.653 62.100 0.014 0.000 1.015 59 T CB 1.696 70.570 68.868 0.010 0.000 1.028 59 T HN 0.925 nan 8.240 nan 0.000 0.523 60 K N 0.212 120.622 120.400 0.015 0.000 2.103 60 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 60 K C 1.702 178.317 176.600 0.024 0.000 1.048 60 K CA 1.693 57.991 56.287 0.017 0.000 0.930 60 K CB -0.233 32.273 32.500 0.010 0.000 0.716 60 K HN 0.687 nan 8.250 nan 0.000 0.444 61 D N 0.617 121.029 120.400 0.019 0.000 2.144 61 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 61 D C 1.582 177.898 176.300 0.028 0.000 0.978 61 D CA 1.076 55.089 54.000 0.021 0.000 0.833 61 D CB 0.195 41.002 40.800 0.012 0.000 0.961 61 D HN 0.356 nan 8.370 nan 0.000 0.470 62 E N 0.495 120.708 120.200 0.021 0.000 2.077 62 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 62 E C 2.107 178.726 176.600 0.032 0.000 0.989 62 E CA 0.916 57.327 56.400 0.018 0.000 0.800 62 E CB -0.014 29.690 29.700 0.006 0.000 0.746 62 E HN 0.172 nan 8.360 nan 0.000 0.452 63 A N 1.343 124.189 122.820 0.043 0.000 1.933 63 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 63 A C 1.889 179.552 177.584 0.133 0.000 1.175 63 A CA 1.473 53.553 52.037 0.071 0.000 0.628 63 A CB -0.355 18.679 19.000 0.055 0.000 0.814 63 A HN 0.158 nan 8.150 nan 0.000 0.444 64 E N -0.593 119.680 120.200 0.121 0.000 2.152 64 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 64 E C 2.019 178.729 176.600 0.184 0.000 0.983 64 E CA 1.090 57.605 56.400 0.191 0.000 0.818 64 E CB -0.064 29.709 29.700 0.120 0.000 0.758 64 E HN 0.653 nan 8.360 nan 0.000 0.467 65 K N 1.053 121.517 120.400 0.106 0.000 2.002 65 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 65 K C 2.090 178.752 176.600 0.104 0.000 1.048 65 K CA 0.934 57.267 56.287 0.077 0.000 0.930 65 K CB -0.044 32.478 32.500 0.037 0.000 0.714 65 K HN 0.064 nan 8.250 nan 0.000 0.438 66 L N 0.290 121.570 121.223 0.095 0.000 2.079 66 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 66 L C 2.461 179.497 176.870 0.278 0.000 1.081 66 L CA 1.070 55.963 54.840 0.088 0.000 0.752 66 L CB -0.512 41.511 42.059 -0.060 0.000 0.896 66 L HN 0.240 nan 8.230 nan 0.000 0.433 67 F N 1.461 121.519 119.950 0.180 0.000 2.102 67 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 67 F C 2.355 178.355 175.800 0.333 0.000 1.105 67 F CA 1.579 59.761 58.000 0.303 0.000 1.239 67 F CB -0.515 38.642 39.000 0.262 0.000 0.991 67 F HN 0.085 nan 8.300 nan 0.000 0.474 68 N N 0.483 119.284 118.700 0.168 0.000 2.104 68 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 68 N C 1.848 177.426 175.510 0.114 0.000 1.024 68 N CA 1.592 54.690 53.050 0.080 0.000 0.853 68 N CB -0.525 37.973 38.487 0.017 0.000 1.008 68 N HN 0.487 nan 8.380 nan 0.000 0.424 69 Q N 0.029 119.901 119.800 0.120 0.000 2.096 69 Q HA -0.125 4.214 4.340 -0.000 0.000 0.204 69 Q C 1.012 177.085 176.000 0.123 0.000 0.982 69 Q CA 1.255 57.119 55.803 0.103 0.000 0.850 69 Q CB -0.024 28.766 28.738 0.087 0.000 0.901 69 Q HN 0.369 nan 8.270 nan 0.000 0.422 70 D N -0.316 120.200 120.400 0.194 0.000 2.123 70 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 70 D C 1.967 178.401 176.300 0.223 0.000 0.976 70 D CA 0.749 54.849 54.000 0.166 0.000 0.831 70 D CB -0.037 40.879 40.800 0.195 0.000 0.974 70 D HN 0.032 nan 8.370 nan 0.000 0.469 71 V N 1.106 121.189 119.914 0.282 0.000 2.343 71 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 71 V C 2.121 178.256 176.094 0.067 0.000 1.051 71 V CA 1.886 64.267 62.300 0.136 0.000 1.036 71 V CB -0.480 31.222 31.823 -0.201 0.000 0.654 71 V HN 0.121 nan 8.190 nan 0.000 0.451 72 D N 0.546 120.994 120.400 0.078 0.000 2.117 72 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 72 D C 2.096 178.410 176.300 0.023 0.000 0.987 72 D CA 1.578 55.608 54.000 0.050 0.000 0.829 72 D CB -0.175 40.659 40.800 0.056 0.000 0.961 72 D HN 0.361 nan 8.370 nan 0.000 0.460 73 A N 0.262 123.099 122.820 0.029 0.000 1.972 73 A HA 0.040 4.359 4.320 -0.000 0.000 0.219 73 A C 2.342 179.912 177.584 -0.023 0.000 1.169 73 A CA 2.099 54.134 52.037 -0.003 0.000 0.635 73 A CB -0.945 18.048 19.000 -0.011 0.000 0.810 73 A HN 0.352 nan 8.150 nan 0.000 0.446 74 A N -0.641 122.179 122.820 0.000 0.000 1.897 74 A HA 0.061 4.381 4.320 -0.000 0.000 0.215 74 A C 2.215 179.759 177.584 -0.067 0.000 1.181 74 A CA 1.598 53.629 52.037 -0.011 0.000 0.620 74 A CB -0.864 18.192 19.000 0.093 0.000 0.821 74 A HN 0.351 nan 8.150 nan 0.000 0.443 75 V N 0.174 120.045 119.914 -0.071 0.000 2.295 75 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 75 V C 2.651 178.661 176.094 -0.140 0.000 1.049 75 V CA 2.286 64.500 62.300 -0.143 0.000 1.024 75 V CB -0.831 30.941 31.823 -0.085 0.000 0.648 75 V HN 0.515 nan 8.190 nan 0.000 0.447 76 R N 0.036 120.491 120.500 -0.076 0.000 2.096 76 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 76 R C 2.480 178.737 176.300 -0.071 0.000 1.127 76 R CA 1.447 57.511 56.100 -0.061 0.000 0.968 76 R CB -0.868 29.412 30.300 -0.033 0.000 0.861 76 R HN 0.606 nan 8.270 nan 0.000 0.440 77 G N 1.266 110.023 108.800 -0.073 0.000 2.440 77 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 77 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 77 G C 1.444 176.294 174.900 -0.084 0.000 1.154 77 G CA 0.700 45.758 45.100 -0.070 0.000 0.767 77 G HN 0.171 nan 8.290 nan 0.000 0.552 78 I N 0.392 120.882 120.570 -0.134 0.000 2.179 78 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 78 I C 2.639 178.674 176.117 -0.138 0.000 1.088 78 I CA 0.814 62.012 61.300 -0.169 0.000 1.357 78 I CB -0.194 37.589 38.000 -0.362 0.000 1.051 78 I HN 0.113 nan 8.210 nan 0.000 0.409 79 L N 0.064 121.196 121.223 -0.151 0.000 2.275 79 L HA -0.113 4.226 4.340 -0.000 0.000 0.215 79 L C 2.233 179.080 176.870 -0.039 0.000 1.119 79 L CA 0.778 55.569 54.840 -0.082 0.000 0.790 79 L CB -0.511 41.505 42.059 -0.071 0.000 0.919 79 L HN 0.227 nan 8.230 nan 0.000 0.443 80 R N -0.228 120.246 120.500 -0.043 0.000 2.317 80 R HA 0.116 4.456 4.340 -0.000 0.000 0.208 80 R C 0.414 176.702 176.300 -0.020 0.000 0.914 80 R CA 0.012 56.097 56.100 -0.026 0.000 1.060 80 R CB -0.431 29.853 30.300 -0.026 0.000 1.015 80 R HN 0.286 nan 8.270 nan 0.000 0.498 81 N N 0.634 119.321 118.700 -0.022 0.000 2.419 81 N HA 0.148 4.887 4.740 -0.000 0.000 0.277 81 N C 0.382 175.892 175.510 0.001 0.000 1.006 81 N CA 0.102 53.145 53.050 -0.012 0.000 0.923 81 N CB 1.891 40.368 38.487 -0.016 0.000 1.140 81 N HN -0.046 nan 8.380 nan 0.000 0.488 82 A N 4.517 127.339 122.820 0.004 0.000 2.015 82 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 82 A C 1.901 179.496 177.584 0.018 0.000 1.163 82 A CA 1.155 53.198 52.037 0.011 0.000 0.646 82 A CB -0.034 18.971 19.000 0.007 0.000 0.806 82 A HN 0.775 nan 8.150 nan 0.000 0.448 83 K N -0.546 119.865 120.400 0.018 0.000 2.137 83 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 83 K C 1.695 178.318 176.600 0.038 0.000 1.052 83 K CA 0.897 57.199 56.287 0.025 0.000 0.961 83 K CB -0.190 32.324 32.500 0.024 0.000 0.741 83 K HN 0.441 nan 8.250 nan 0.000 0.452 84 L N 0.914 122.159 121.223 0.037 0.000 2.162 84 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 84 L C 2.572 179.498 176.870 0.092 0.000 1.086 84 L CA 0.808 55.683 54.840 0.058 0.000 0.778 84 L CB -0.314 41.760 42.059 0.026 0.000 0.928 84 L HN 0.135 nan 8.230 nan 0.000 0.446 85 K N 0.806 121.245 120.400 0.064 0.000 2.009 85 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 85 K C -0.519 176.163 176.600 0.136 0.000 1.049 85 K CA 1.676 58.019 56.287 0.093 0.000 0.929 85 K CB -0.768 31.763 32.500 0.051 0.000 0.714 85 K HN 0.161 nan 8.250 nan 0.000 0.440 86 P HA -0.110 nan 4.420 nan 0.000 0.217 86 P C 1.538 178.893 177.300 0.091 0.000 1.150 86 P CA 1.030 64.177 63.100 0.079 0.000 0.832 86 P CB -0.014 31.716 31.700 0.049 0.000 0.787 87 V N -0.597 119.378 119.914 0.102 0.000 2.295 87 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 87 V C 2.628 178.809 176.094 0.146 0.000 1.049 87 V CA 1.828 64.190 62.300 0.105 0.000 1.024 87 V CB -1.596 30.283 31.823 0.095 0.000 0.648 87 V HN -0.025 nan 8.190 nan 0.000 0.447 88 Y N 1.501 121.839 120.300 0.063 0.000 2.128 88 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 88 Y C 2.371 178.310 175.900 0.064 0.000 1.154 88 Y CA 2.134 60.277 58.100 0.072 0.000 1.149 88 Y CB -0.334 38.159 38.460 0.055 0.000 0.976 88 Y HN 0.313 nan 8.280 nan 0.000 0.505 89 D N -0.815 119.661 120.400 0.128 0.000 2.264 89 D HA -0.140 4.499 4.640 -0.000 0.000 0.208 89 D C 2.357 178.651 176.300 -0.011 0.000 0.966 89 D CA 1.390 55.415 54.000 0.041 0.000 0.864 89 D CB -0.355 40.508 40.800 0.103 0.000 0.933 89 D HN 0.507 nan 8.370 nan 0.000 0.499 90 S N -0.300 115.409 115.700 0.016 0.000 2.461 90 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 90 S C 1.098 175.721 174.600 0.038 0.000 1.005 90 S CA -0.066 58.152 58.200 0.029 0.000 0.942 90 S CB -0.260 62.968 63.200 0.046 0.000 0.776 90 S HN 0.113 nan 8.310 nan 0.000 0.514 91 L N 3.507 124.721 121.223 -0.015 0.000 2.417 91 L HA 0.251 4.591 4.340 -0.000 0.000 0.268 91 L C 0.674 177.490 176.870 -0.090 0.000 1.158 91 L CA -0.696 54.138 54.840 -0.011 0.000 0.819 91 L CB 0.319 42.330 42.059 -0.080 0.000 1.112 91 L HN 0.436 nan 8.230 nan 0.000 0.458 92 D N 1.917 122.274 120.400 -0.072 0.000 2.363 92 D HA 0.026 4.666 4.640 -0.000 0.000 0.240 92 D C 0.862 177.058 176.300 -0.173 0.000 1.236 92 D CA 0.028 53.961 54.000 -0.112 0.000 0.927 92 D CB 1.142 41.867 40.800 -0.125 0.000 1.150 92 D HN 0.582 nan 8.370 nan 0.000 0.458 93 A N 0.985 123.720 122.820 -0.142 0.000 1.873 93 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 93 A C 2.423 179.885 177.584 -0.202 0.000 1.193 93 A CA 2.063 54.023 52.037 -0.128 0.000 0.629 93 A CB -1.027 17.941 19.000 -0.053 0.000 0.826 93 A HN 0.459 nan 8.150 nan 0.000 0.447 94 V N -0.018 119.712 119.914 -0.307 0.000 2.307 94 V HA -0.252 3.867 4.120 -0.000 0.000 0.245 94 V C 2.609 178.371 176.094 -0.553 0.000 1.045 94 V CA 2.176 64.127 62.300 -0.580 0.000 1.024 94 V CB -0.860 30.524 31.823 -0.732 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.353 119.890 120.500 -0.428 0.000 2.127 95 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 95 R C 1.474 177.638 176.300 -0.227 0.000 1.134 95 R CA 0.650 56.542 56.100 -0.347 0.000 0.975 95 R CB -0.252 29.900 30.300 -0.246 0.000 0.865 95 R HN 0.505 nan 8.270 nan 0.000 0.447 99 A N 0.756 123.550 122.820 -0.043 0.000 1.877 99 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 99 A C 1.909 179.604 177.584 0.185 0.000 1.186 99 A CA 1.839 54.072 52.037 0.327 0.000 0.620 99 A CB -0.596 18.699 19.000 0.491 0.000 0.822 99 A HN 0.482 nan 8.150 nan 0.000 0.443 100 I N 0.795 121.449 120.570 0.138 0.000 2.127 100 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 100 I C 2.398 178.553 176.117 0.063 0.000 1.075 100 I CA 1.732 63.067 61.300 0.059 0.000 1.334 100 I CB -1.647 36.360 38.000 0.011 0.000 1.040 100 I HN 0.451 nan 8.210 nan 0.000 0.405 101 N N 1.320 120.034 118.700 0.022 0.000 2.036 101 N HA -0.274 4.466 4.740 -0.000 0.000 0.195 101 N C 1.877 177.469 175.510 0.137 0.000 1.037 101 N CA 1.989 55.072 53.050 0.054 0.000 0.855 101 N CB -0.235 38.267 38.487 0.025 0.000 1.033 101 N HN 0.423 nan 8.380 nan 0.000 0.423 102 E N -0.158 120.099 120.200 0.095 0.000 2.097 102 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 102 E C 1.938 178.455 176.600 -0.138 0.000 1.000 102 E CA 1.357 57.703 56.400 -0.091 0.000 0.804 102 E CB 0.102 29.790 29.700 -0.019 0.000 0.740 102 E HN 0.190 nan 8.360 nan 0.000 0.454 103 V N 0.527 120.432 119.914 -0.015 0.000 2.453 103 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 103 V C 1.994 178.104 176.094 0.026 0.000 1.048 103 V CA 1.611 63.894 62.300 -0.028 0.000 1.049 103 V CB -0.556 31.258 31.823 -0.015 0.000 0.672 103 V HN 0.334 nan 8.190 nan 0.000 0.457 104 F N 0.800 120.721 119.950 -0.050 0.000 2.171 104 F HA -0.209 4.318 4.527 0.000 0.000 0.300 104 F C 2.489 178.289 175.800 0.000 0.000 1.090 104 F CA 1.879 59.874 58.000 -0.008 0.000 1.293 104 F CB -0.095 38.926 39.000 0.036 0.000 1.013 104 F HN 0.152 nan 8.300 nan 0.000 0.486 105 Q N -0.707 119.251 119.800 0.264 0.000 2.049 105 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 105 Q C 2.084 178.069 176.000 -0.024 0.000 0.971 105 Q CA 1.674 57.583 55.803 0.177 0.000 0.833 105 Q CB -0.058 28.807 28.738 0.213 0.000 0.896 105 Q HN 0.470 nan 8.270 nan 0.000 0.434 106 M N -1.152 118.344 119.600 -0.173 0.000 2.379 106 M HA 0.202 4.681 4.480 -0.000 0.000 0.265 106 M C 0.378 176.601 176.300 -0.128 0.000 1.095 106 M CA 0.349 55.522 55.300 -0.212 0.000 1.075 106 M CB 1.459 33.800 32.600 -0.431 0.000 1.443 106 M HN 0.241 nan 8.290 nan 0.000 0.519 107 G N 0.383 109.109 108.800 -0.123 0.000 2.758 107 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 107 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 107 G C 0.128 174.981 174.900 -0.080 0.000 1.389 107 G CA -0.527 44.511 45.100 -0.103 0.000 0.845 107 G HN -0.015 nan 8.290 nan 0.000 0.572 108 V N 1.016 120.891 119.914 -0.066 0.000 2.287 108 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 108 V C 3.162 179.242 176.094 -0.023 0.000 1.053 108 V CA 3.259 65.532 62.300 -0.045 0.000 1.027 108 V CB -1.135 30.661 31.823 -0.045 0.000 0.646 108 V HN 1.010 nan 8.190 nan 0.000 0.447 109 T N 0.268 114.809 114.554 -0.023 0.000 2.684 109 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 109 T C 1.897 176.616 174.700 0.033 0.000 1.036 109 T CA 1.682 63.781 62.100 -0.001 0.000 1.148 109 T CB -0.780 68.081 68.868 -0.012 0.000 0.863 109 T HN 0.632 nan 8.240 nan 0.000 0.436 110 G N 0.890 109.710 108.800 0.033 0.000 2.446 110 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 110 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 110 G C 1.713 176.711 174.900 0.163 0.000 1.168 110 G CA 0.944 46.105 45.100 0.102 0.000 0.771 110 G HN 0.444 nan 8.290 nan 0.000 0.551 111 V N 1.442 121.373 119.914 0.029 0.000 2.358 111 V HA -0.058 4.062 4.120 -0.000 0.000 0.246 111 V C 3.280 179.446 176.094 0.120 0.000 1.047 111 V CA 1.831 64.132 62.300 0.002 0.000 1.035 111 V CB -0.691 31.086 31.823 -0.076 0.000 0.658 111 V HN 0.463 nan 8.190 nan 0.000 0.452 112 A N 0.529 123.399 122.820 0.083 0.000 2.070 112 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 112 A C 2.331 179.975 177.584 0.100 0.000 1.159 112 A CA 1.571 53.654 52.037 0.076 0.000 0.656 112 A CB -0.924 18.097 19.000 0.036 0.000 0.800 112 A HN 0.537 nan 8.150 nan 0.000 0.453 113 G N -1.184 107.698 108.800 0.137 0.000 2.443 113 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.219 113 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.219 113 G C 0.461 175.354 174.900 -0.011 0.000 1.131 113 G CA 0.215 45.343 45.100 0.048 0.000 0.775 113 G HN 0.398 nan 8.290 nan 0.000 0.547 114 F N 2.390 122.336 119.950 -0.006 0.000 2.659 114 F HA 0.242 4.769 4.527 -0.000 0.000 0.360 114 F C 1.936 177.729 175.800 -0.012 0.000 1.218 114 F CA -0.240 57.758 58.000 -0.003 0.000 1.317 114 F CB -0.343 38.658 39.000 0.002 0.000 1.697 114 F HN -0.094 nan 8.300 nan 0.000 0.637 115 T N -0.439 114.150 114.554 0.058 0.000 2.699 115 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 115 T C 1.994 176.714 174.700 0.034 0.000 1.036 115 T CA 1.685 63.805 62.100 0.034 0.000 1.147 115 T CB -0.071 68.795 68.868 -0.004 0.000 0.862 115 T HN 0.363 nan 8.240 nan 0.000 0.446 116 N N 0.764 119.484 118.700 0.034 0.000 2.171 116 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 116 N C 2.006 177.534 175.510 0.031 0.000 1.021 116 N CA 0.622 53.686 53.050 0.023 0.000 0.854 116 N CB -0.789 37.706 38.487 0.015 0.000 0.994 116 N HN 0.219 nan 8.380 nan 0.000 0.426 117 V N 1.976 121.936 119.914 0.078 0.000 2.343 117 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 117 V C 2.377 178.462 176.094 -0.015 0.000 1.051 117 V CA 1.194 63.516 62.300 0.037 0.000 1.036 117 V CB -0.577 31.283 31.823 0.062 0.000 0.654 117 V HN 0.230 nan 8.190 nan 0.000 0.451 118 L N -0.438 120.796 121.223 0.018 0.000 2.046 118 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 118 L C 2.717 179.578 176.870 -0.015 0.000 1.077 118 L CA 1.953 56.794 54.840 0.002 0.000 0.747 118 L CB -0.631 41.447 42.059 0.031 0.000 0.896 118 L HN 0.262 nan 8.230 nan 0.000 0.432 119 R N 0.220 120.711 120.500 -0.016 0.000 2.075 119 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 119 R C 2.351 178.609 176.300 -0.069 0.000 1.126 119 R CA 1.362 57.441 56.100 -0.034 0.000 0.963 119 R CB -0.117 30.166 30.300 -0.028 0.000 0.858 119 R HN 0.254 nan 8.270 nan 0.000 0.435 120 M N 0.224 119.781 119.600 -0.072 0.000 2.159 120 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 120 M C 2.099 178.291 176.300 -0.180 0.000 1.063 120 M CA 1.533 56.763 55.300 -0.116 0.000 1.110 120 M CB -0.095 32.456 32.600 -0.081 0.000 1.374 120 M HN 0.194 nan 8.290 nan 0.000 0.411 121 L N -0.682 120.471 121.223 -0.116 0.000 2.072 121 L HA -0.201 4.139 4.340 -0.000 0.000 0.205 121 L C 2.583 179.391 176.870 -0.105 0.000 1.079 121 L CA 1.266 56.069 54.840 -0.062 0.000 0.752 121 L CB -0.601 41.464 42.059 0.010 0.000 0.906 121 L HN 0.368 nan 8.230 nan 0.000 0.436 122 Q N -0.122 119.636 119.800 -0.070 0.000 2.226 122 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 122 Q C 1.733 177.656 176.000 -0.128 0.000 0.975 122 Q CA 1.286 57.056 55.803 -0.055 0.000 0.866 122 Q CB 0.176 28.899 28.738 -0.025 0.000 0.915 122 Q HN 0.545 nan 8.270 nan 0.000 0.440 123 Q N -0.455 119.226 119.800 -0.199 0.000 2.280 123 Q HA 0.066 4.406 4.340 -0.000 0.000 0.201 123 Q C -0.557 175.197 176.000 -0.411 0.000 0.890 123 Q CA -0.013 55.651 55.803 -0.230 0.000 0.947 123 Q CB 0.610 29.243 28.738 -0.175 0.000 1.081 123 Q HN 0.154 nan 8.270 nan 0.000 0.502 124 K N 0.466 120.441 120.400 -0.708 0.000 3.117 124 K HA -0.200 4.120 4.320 -0.000 0.000 0.269 124 K C -0.638 175.095 176.600 -1.446 0.000 1.098 124 K CA 0.537 55.908 56.287 -1.527 0.000 0.785 124 K CB -1.210 30.800 32.500 -0.816 0.000 1.242 124 K HN 0.264 nan 8.250 nan 0.000 0.491 125 R N 0.252 120.229 120.500 -0.873 0.000 3.570 125 R HA 0.088 4.428 4.340 -0.000 0.000 0.233 125 R C 0.688 176.832 176.300 -0.260 0.000 1.492 125 R CA -0.251 55.573 56.100 -0.460 0.000 1.504 125 R CB -0.217 29.933 30.300 -0.249 0.000 1.314 125 R HN 0.308 nan 8.270 nan 0.000 0.687 126 W N 0.269 121.562 121.300 -0.012 0.000 2.381 126 W HA -0.121 4.539 4.660 -0.000 0.000 0.301 126 W C 1.270 177.787 176.519 -0.003 0.000 1.205 126 W CA 0.112 57.456 57.345 -0.001 0.000 1.285 126 W CB 0.067 29.538 29.460 0.018 0.000 1.133 126 W HN 0.328 nan 8.180 nan 0.000 0.521 127 D N 0.442 120.956 120.400 0.191 0.000 2.144 127 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 127 D C 1.789 178.123 176.300 0.057 0.000 0.978 127 D CA 1.407 55.471 54.000 0.108 0.000 0.833 127 D CB -0.394 40.447 40.800 0.069 0.000 0.961 127 D HN 0.313 nan 8.370 nan 0.000 0.470 128 E N 0.683 120.898 120.200 0.025 0.000 2.072 128 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 128 E C 2.136 178.742 176.600 0.010 0.000 0.982 128 E CA 0.860 57.261 56.400 0.002 0.000 0.803 128 E CB -0.055 29.630 29.700 -0.025 0.000 0.755 128 E HN 0.161 nan 8.360 nan 0.000 0.453 129 A N 1.791 124.619 122.820 0.015 0.000 1.883 129 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 129 A C 2.428 180.022 177.584 0.016 0.000 1.186 129 A CA 1.979 54.017 52.037 0.002 0.000 0.624 129 A CB -0.803 18.195 19.000 -0.004 0.000 0.822 129 A HN 0.301 nan 8.150 nan 0.000 0.444 130 A N -0.727 122.127 122.820 0.058 0.000 1.898 130 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 130 A C 2.229 179.802 177.584 -0.018 0.000 1.181 130 A CA 1.696 53.760 52.037 0.044 0.000 0.620 130 A CB -1.005 18.038 19.000 0.071 0.000 0.819 130 A HN 0.420 nan 8.150 nan 0.000 0.442 131 V N 1.244 121.152 119.914 -0.010 0.000 2.324 131 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 131 V C 2.319 178.404 176.094 -0.015 0.000 1.060 131 V CA 2.263 64.547 62.300 -0.026 0.000 1.042 131 V CB -0.932 30.887 31.823 -0.007 0.000 0.650 131 V HN 0.597 nan 8.190 nan 0.000 0.450 132 N N -0.152 118.557 118.700 0.016 0.000 2.142 132 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 132 N C 1.867 177.430 175.510 0.089 0.000 1.023 132 N CA 1.265 54.350 53.050 0.059 0.000 0.852 132 N CB -0.138 38.393 38.487 0.074 0.000 0.998 132 N HN 0.395 nan 8.380 nan 0.000 0.424 133 L N 0.994 122.249 121.223 0.053 0.000 2.083 133 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 133 L C 2.221 179.092 176.870 0.003 0.000 1.083 133 L CA 0.723 55.607 54.840 0.074 0.000 0.752 133 L CB -0.363 41.761 42.059 0.107 0.000 0.899 133 L HN 0.103 nan 8.230 nan 0.000 0.433 134 A N -0.687 122.032 122.820 -0.168 0.000 2.239 134 A HA -0.091 4.229 4.320 -0.000 0.000 0.209 134 A C 1.977 179.497 177.584 -0.107 0.000 1.171 134 A CA 0.949 52.701 52.037 -0.475 0.000 0.768 134 A CB -0.235 18.411 19.000 -0.590 0.000 0.790 134 A HN 0.323 nan 8.150 nan 0.000 0.478 135 K N 0.162 120.592 120.400 0.050 0.000 2.374 135 K HA 0.093 4.412 4.320 -0.000 0.000 0.202 135 K C 0.493 177.219 176.600 0.209 0.000 1.040 135 K CA 0.391 56.755 56.287 0.128 0.000 1.085 135 K CB 0.597 33.154 32.500 0.095 0.000 0.873 135 K HN 0.518 nan 8.250 nan 0.000 0.539 136 S N 0.328 116.192 115.700 0.272 0.000 2.593 136 S HA 0.103 4.573 4.470 -0.000 0.000 0.269 136 S C 1.092 175.883 174.600 0.319 0.000 1.334 136 S CA -0.634 57.791 58.200 0.375 0.000 1.015 136 S CB 1.652 65.085 63.200 0.388 0.000 0.912 136 S HN 0.205 nan 8.310 nan 0.000 0.541 137 R N -0.112 120.579 120.500 0.318 0.000 2.096 137 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 137 R C 1.961 178.418 176.300 0.262 0.000 1.127 137 R CA 1.640 57.883 56.100 0.239 0.000 0.968 137 R CB -0.506 29.920 30.300 0.210 0.000 0.861 137 R HN 0.889 nan 8.270 nan 0.000 0.440 138 W N 0.827 122.200 121.300 0.121 0.000 2.317 138 W HA -0.310 4.350 4.660 0.000 0.000 0.318 138 W C 1.915 178.496 176.519 0.103 0.000 1.227 138 W CA 1.878 59.278 57.345 0.091 0.000 1.269 138 W CB -1.162 28.336 29.460 0.063 0.000 1.155 138 W HN 0.177 nan 8.180 nan 0.000 0.484 139 Y N 1.664 121.907 120.300 -0.096 0.000 2.200 139 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 139 Y C 2.401 178.218 175.900 -0.138 0.000 1.137 139 Y CA 2.599 60.520 58.100 -0.298 0.000 1.163 139 Y CB -0.945 37.382 38.460 -0.223 0.000 0.988 139 Y HN -0.020 nan 8.280 nan 0.000 0.518 140 N N -0.130 118.541 118.700 -0.048 0.000 2.244 140 N HA -0.158 4.581 4.740 -0.000 0.000 0.183 140 N C 1.542 176.968 175.510 -0.140 0.000 1.016 140 N CA 1.484 54.470 53.050 -0.106 0.000 0.866 140 N CB -0.132 38.382 38.487 0.046 0.000 0.980 140 N HN 0.605 nan 8.380 nan 0.000 0.430 141 Q N -0.667 119.090 119.800 -0.073 0.000 2.376 141 Q HA 0.133 4.473 4.340 -0.000 0.000 0.206 141 Q C 0.413 176.367 176.000 -0.077 0.000 0.921 141 Q CA 0.477 56.248 55.803 -0.053 0.000 0.911 141 Q CB 0.705 29.448 28.738 0.009 0.000 1.032 141 Q HN 0.299 nan 8.270 nan 0.000 0.510 142 c N 1.778 120.303 118.600 -0.124 0.000 2.667 142 c HA 0.253 4.822 4.570 -0.000 0.000 0.261 142 c C -1.384 172.518 174.090 -0.314 0.000 1.590 142 c CA -1.104 55.147 56.329 -0.130 0.000 1.668 142 c CB -0.242 42.281 42.510 0.022 0.000 2.962 142 c HN 0.314 nan 8.230 nan 0.000 0.525 143 P HA -0.114 nan 4.420 nan 0.000 0.218 143 P C 0.810 177.921 177.300 -0.315 0.000 1.149 143 P CA 1.617 64.347 63.100 -0.618 0.000 0.817 143 P CB 0.340 31.656 31.700 -0.639 0.000 0.785 144 D N -0.264 120.022 120.400 -0.190 0.000 2.194 144 D HA -0.031 4.608 4.640 -0.000 0.000 0.204 144 D C 2.150 178.414 176.300 -0.060 0.000 0.964 144 D CA 0.734 54.672 54.000 -0.104 0.000 0.846 144 D CB -0.199 40.559 40.800 -0.070 0.000 0.962 144 D HN 0.241 nan 8.370 nan 0.000 0.490 145 R N 0.418 120.894 120.500 -0.040 0.000 2.153 145 R HA 0.146 4.486 4.340 -0.000 0.000 0.218 145 R C 1.860 178.182 176.300 0.037 0.000 1.072 145 R CA 0.789 56.925 56.100 0.060 0.000 0.990 145 R CB 0.156 30.555 30.300 0.165 0.000 0.889 145 R HN 0.047 nan 8.270 nan 0.000 0.452 146 A N 1.904 124.597 122.820 -0.212 0.000 2.014 146 A HA -0.050 4.270 4.320 -0.000 0.000 0.210 146 A C 1.918 179.364 177.584 -0.230 0.000 1.188 146 A CA 0.266 51.988 52.037 -0.525 0.000 0.731 146 A CB 0.034 18.145 19.000 -1.482 0.000 0.858 146 A HN 0.244 nan 8.150 nan 0.000 0.464 147 K N 0.299 120.657 120.400 -0.070 0.000 2.044 147 K HA -0.175 4.144 4.320 -0.000 0.000 0.210 147 K C 1.899 178.480 176.600 -0.032 0.000 1.049 147 K CA 1.644 57.959 56.287 0.047 0.000 0.927 147 K CB -0.359 32.181 32.500 0.067 0.000 0.713 147 K HN 0.334 nan 8.250 nan 0.000 0.443 148 R N 0.917 121.372 120.500 -0.074 0.000 2.090 148 R HA -0.006 4.334 4.340 -0.000 0.000 0.228 148 R C 2.426 178.744 176.300 0.030 0.000 1.110 148 R CA 1.079 57.088 56.100 -0.151 0.000 0.973 148 R CB -0.385 29.594 30.300 -0.535 0.000 0.869 148 R HN 0.038 nan 8.270 nan 0.000 0.440 149 V N 1.542 121.533 119.914 0.128 0.000 2.295 149 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 149 V C 2.256 178.404 176.094 0.091 0.000 1.049 149 V CA 1.749 64.135 62.300 0.143 0.000 1.024 149 V CB -0.388 31.636 31.823 0.335 0.000 0.648 149 V HN 0.259 nan 8.190 nan 0.000 0.447 150 I N 0.055 120.714 120.570 0.148 0.000 2.208 150 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 150 I C 2.528 178.719 176.117 0.123 0.000 1.097 150 I CA 1.952 63.373 61.300 0.202 0.000 1.363 150 I CB -0.663 37.344 38.000 0.011 0.000 1.051 150 I HN 0.316 nan 8.210 nan 0.000 0.413 151 T N -0.161 114.410 114.554 0.028 0.000 2.821 151 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 151 T C 1.890 176.578 174.700 -0.019 0.000 1.046 151 T CA 1.858 63.957 62.100 -0.002 0.000 1.139 151 T CB -0.291 68.557 68.868 -0.033 0.000 0.871 151 T HN 0.379 nan 8.240 nan 0.000 0.454 152 T N 1.768 116.294 114.554 -0.047 0.000 2.746 152 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 152 T C 1.545 176.112 174.700 -0.222 0.000 1.039 152 T CA 0.925 62.927 62.100 -0.162 0.000 1.142 152 T CB -0.489 68.259 68.868 -0.200 0.000 0.866 152 T HN 0.251 nan 8.240 nan 0.000 0.444 153 F N 1.455 121.343 119.950 -0.103 0.000 2.161 153 F HA -0.010 4.516 4.527 -0.000 0.000 0.300 153 F C 2.528 178.233 175.800 -0.159 0.000 1.089 153 F CA 0.744 58.670 58.000 -0.124 0.000 1.282 153 F CB -0.454 38.565 39.000 0.031 0.000 1.010 153 F HN 0.019 nan 8.300 nan 0.000 0.485 154 R N -0.123 120.446 120.500 0.114 0.000 2.066 154 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 154 R C 2.158 178.407 176.300 -0.085 0.000 1.131 154 R CA 2.051 58.198 56.100 0.079 0.000 0.955 154 R CB -0.343 30.001 30.300 0.073 0.000 0.851 154 R HN 0.405 nan 8.270 nan 0.000 0.432 155 T N -4.567 109.900 114.554 -0.146 0.000 3.023 155 T HA 0.209 4.558 4.350 -0.000 0.000 0.249 155 T C 1.338 175.866 174.700 -0.285 0.000 1.050 155 T CA 0.530 62.529 62.100 -0.168 0.000 1.088 155 T CB 0.637 69.444 68.868 -0.102 0.000 0.946 155 T HN 0.394 nan 8.240 nan 0.000 0.480 156 G N 1.772 110.343 108.800 -0.381 0.000 2.155 156 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 156 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 156 G C 0.264 174.950 174.900 -0.356 0.000 0.983 156 G CA 0.851 45.690 45.100 -0.436 0.000 0.676 156 G HN 1.254 nan 8.290 nan 0.000 0.528 157 T N -4.630 109.753 114.554 -0.286 0.000 2.910 157 T HA 0.577 4.927 4.350 -0.000 0.000 0.287 157 T C 0.587 175.166 174.700 -0.200 0.000 1.050 157 T CA -0.367 61.606 62.100 -0.212 0.000 1.011 157 T CB 1.427 70.256 68.868 -0.065 0.000 1.195 157 T HN 0.246 nan 8.240 nan 0.000 0.540 158 W N -0.029 121.267 121.300 -0.007 0.000 3.256 158 W HA 0.204 4.864 4.660 -0.000 0.000 0.269 158 W C 1.052 177.630 176.519 0.098 0.000 1.310 158 W CA -0.466 56.908 57.345 0.048 0.000 1.673 158 W CB 0.099 29.568 29.460 0.016 0.000 1.115 158 W HN 0.743 nan 8.180 nan 0.000 0.686 159 D N 0.609 121.146 120.400 0.227 0.000 2.228 159 D HA -0.198 4.442 4.640 -0.000 0.000 0.203 159 D C 2.187 178.545 176.300 0.097 0.000 0.988 159 D CA 1.545 55.627 54.000 0.136 0.000 0.864 159 D CB -0.414 40.423 40.800 0.063 0.000 0.928 159 D HN 0.146 nan 8.370 nan 0.000 0.469 160 A N -0.737 122.133 122.820 0.084 0.000 2.168 160 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 160 A C 1.025 178.454 177.584 -0.258 0.000 1.152 160 A CA 0.552 52.527 52.037 -0.104 0.000 0.716 160 A CB -0.471 18.413 19.000 -0.192 0.000 0.794 160 A HN 0.267 nan 8.150 nan 0.000 0.465 161 Y N -0.452 119.912 120.300 0.108 0.000 2.485 161 Y HA 0.221 4.771 4.550 -0.000 0.000 0.260 161 Y C 1.202 177.126 175.900 0.040 0.000 1.173 161 Y CA -0.135 58.016 58.100 0.086 0.000 1.252 161 Y CB 0.370 38.911 38.460 0.135 0.000 1.123 161 Y HN 0.095 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.471 120.400 0.118 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.329 56.287 0.069 0.000 0.838 162 K CB 0.000 32.541 32.500 0.069 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543