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 3ohk_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.889 122.250 120.400 -0.065 0.000 2.082 2 K HA 0.985 5.305 4.320 0.000 0.000 0.242 2 K C -0.758 175.622 176.600 -0.366 0.000 1.070 2 K CA -0.584 55.586 56.287 -0.196 0.000 0.892 2 K CB 1.207 33.571 32.500 -0.227 0.000 1.417 2 K HN 0.713 nan 8.250 nan 0.000 0.541 3 T N -1.642 112.393 114.554 -0.865 0.000 2.663 3 T HA 0.344 4.694 4.350 0.000 0.000 0.297 3 T C -1.313 172.321 174.700 -1.776 0.000 1.505 3 T CA -0.639 60.687 62.100 -1.289 0.000 1.024 3 T CB 0.267 68.974 68.868 -0.269 0.000 1.865 3 T HN 0.614 nan 8.240 nan 0.000 0.453 4 Y N -1.764 118.533 120.300 -0.005 0.000 2.978 4 Y HA 0.478 5.028 4.550 0.000 0.000 0.304 4 Y C -0.208 175.684 175.900 -0.013 0.000 0.957 4 Y CA -0.575 57.523 58.100 -0.004 0.000 1.204 4 Y CB 0.036 38.496 38.460 0.001 0.000 1.428 4 Y HN 0.263 nan 8.280 nan 0.000 0.584 5 V N 4.144 124.118 119.914 0.100 0.000 2.439 5 V HA 0.483 4.603 4.120 0.000 0.000 0.282 5 V C -1.956 174.149 176.094 0.019 0.000 1.039 5 V CA -1.731 60.605 62.300 0.060 0.000 0.913 5 V CB 1.391 33.243 31.823 0.050 0.000 0.983 5 V HN 0.014 nan 8.190 nan 0.000 0.460 6 P HA 0.358 nan 4.420 nan 0.000 0.276 6 P C -0.686 176.609 177.300 -0.008 0.000 1.230 6 P CA -0.474 62.624 63.100 -0.003 0.000 0.776 6 P CB 0.494 32.185 31.700 -0.015 0.000 0.888 7 K N 1.189 121.588 120.400 -0.002 0.000 2.098 7 K HA 0.242 4.562 4.320 0.000 0.000 0.244 7 K C 0.020 176.621 176.600 0.002 0.000 1.014 7 K CA -0.828 55.459 56.287 -0.001 0.000 0.917 7 K CB 0.346 32.847 32.500 0.002 0.000 1.072 7 K HN 0.388 nan 8.250 nan 0.000 0.477 8 Q N 0.902 120.706 119.800 0.006 0.000 2.478 8 Q HA -0.048 4.292 4.340 0.000 0.000 0.323 8 Q C -0.497 175.516 176.000 0.022 0.000 1.087 8 Q CA -0.033 55.779 55.803 0.014 0.000 1.056 8 Q CB -0.139 28.610 28.738 0.018 0.000 1.018 8 Q HN 0.213 nan 8.270 nan 0.000 0.387 9 V N 2.886 122.817 119.914 0.028 0.000 2.530 9 V HA 0.038 4.158 4.120 0.000 0.000 0.282 9 V C 0.314 176.446 176.094 0.063 0.000 1.048 9 V CA -0.379 61.945 62.300 0.040 0.000 0.997 9 V CB 1.382 33.228 31.823 0.038 0.000 0.987 9 V HN 0.667 nan 8.190 nan 0.000 0.477 10 E N 7.418 127.657 120.200 0.065 0.000 2.166 10 E HA 0.266 4.616 4.350 0.000 0.000 0.279 10 E C -2.134 174.539 176.600 0.121 0.000 1.095 10 E CA -1.496 54.955 56.400 0.085 0.000 0.888 10 E CB 0.559 30.299 29.700 0.067 0.000 1.041 10 E HN 0.501 nan 8.360 nan 0.000 0.414 11 P HA 0.115 nan 4.420 nan 0.000 0.271 11 P C -0.802 176.652 177.300 0.256 0.000 1.218 11 P CA -0.235 63.004 63.100 0.232 0.000 0.780 11 P CB 0.787 32.713 31.700 0.377 0.000 0.901 12 R N 1.536 122.182 120.500 0.243 0.000 2.532 12 R HA 0.428 4.768 4.340 0.000 0.000 0.295 12 R C -0.775 175.694 176.300 0.282 0.000 0.968 12 R CA -0.493 55.767 56.100 0.267 0.000 0.916 12 R CB 0.603 31.020 30.300 0.195 0.000 1.124 12 R HN 0.399 nan 8.270 nan 0.000 0.463 13 W N 2.616 123.963 121.300 0.080 0.000 2.298 13 W HA 0.604 5.264 4.660 0.000 0.000 0.358 13 W C -0.570 175.980 176.519 0.051 0.000 1.241 13 W CA -0.179 57.212 57.345 0.076 0.000 1.385 13 W CB 1.268 30.719 29.460 -0.014 0.000 1.225 13 W HN 0.160 nan 8.180 nan 0.000 0.654 14 V N 2.915 122.982 119.914 0.255 0.000 3.023 14 V HA 0.413 4.533 4.120 0.000 0.000 0.294 14 V C -1.664 174.482 176.094 0.087 0.000 1.324 14 V CA -1.134 61.239 62.300 0.123 0.000 0.979 14 V CB 2.176 34.028 31.823 0.049 0.000 1.093 14 V HN 0.368 nan 8.190 nan 0.000 0.434 15 L N 6.762 128.018 121.223 0.054 0.000 2.386 15 L HA 0.787 5.128 4.340 0.000 0.000 0.271 15 L C -1.320 175.570 176.870 0.034 0.000 0.993 15 L CA -0.458 54.399 54.840 0.028 0.000 0.819 15 L CB 1.636 43.698 42.059 0.005 0.000 1.294 15 L HN 0.824 nan 8.230 nan 0.000 0.414 16 I N 3.273 123.867 120.570 0.039 0.000 2.787 16 I HA 0.396 4.566 4.170 0.000 0.000 0.294 16 I C -2.185 173.962 176.117 0.049 0.000 1.365 16 I CA -0.373 60.947 61.300 0.034 0.000 1.029 16 I CB 2.641 40.647 38.000 0.011 0.000 1.313 16 I HN 0.706 nan 8.210 nan 0.000 0.431 17 D N 5.720 126.148 120.400 0.047 0.000 2.468 17 D HA 0.456 5.096 4.640 0.000 0.000 0.272 17 D C -0.029 176.295 176.300 0.039 0.000 1.221 17 D CA -0.144 53.889 54.000 0.055 0.000 0.860 17 D CB 1.399 42.238 40.800 0.065 0.000 1.190 17 D HN 0.642 nan 8.370 nan 0.000 0.509 18 A N 2.910 125.749 122.820 0.032 0.000 2.543 18 A HA 0.166 4.486 4.320 0.000 0.000 0.258 18 A C 1.698 179.300 177.584 0.029 0.000 1.391 18 A CA 0.378 52.431 52.037 0.025 0.000 1.066 18 A CB -0.651 18.360 19.000 0.018 0.000 0.972 18 A HN 0.642 nan 8.150 nan 0.000 0.560 19 E N -0.070 120.151 120.200 0.035 0.000 2.132 19 E HA -0.249 4.101 4.350 0.000 0.000 0.218 19 E C 1.614 178.231 176.600 0.029 0.000 1.058 19 E CA 2.182 58.603 56.400 0.035 0.000 0.882 19 E CB -1.029 28.694 29.700 0.038 0.000 0.774 19 E HN 0.341 nan 8.360 nan 0.000 0.467 20 G N 0.349 109.165 108.800 0.026 0.000 2.559 20 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 20 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 20 G C 0.587 175.499 174.900 0.021 0.000 1.126 20 G CA 0.160 45.273 45.100 0.022 0.000 0.778 20 G HN 0.013 nan 8.290 nan 0.000 0.543 21 K N 0.483 120.896 120.400 0.022 0.000 2.109 21 K HA 0.331 4.651 4.320 0.000 0.000 0.243 21 K C -0.171 176.443 176.600 0.023 0.000 1.006 21 K CA -0.198 56.100 56.287 0.020 0.000 0.917 21 K CB 0.875 33.386 32.500 0.017 0.000 1.081 21 K HN -0.081 nan 8.250 nan 0.000 0.468 22 T N 2.659 117.225 114.554 0.020 0.000 2.723 22 T HA 0.212 4.562 4.350 0.000 0.000 0.297 22 T C 0.533 175.249 174.700 0.028 0.000 0.925 22 T CA -0.623 61.491 62.100 0.024 0.000 1.030 22 T CB -0.275 68.604 68.868 0.018 0.000 0.905 22 T HN 0.421 nan 8.240 nan 0.000 0.502 23 L N 1.638 122.884 121.223 0.038 0.000 2.525 23 L HA 0.477 4.817 4.340 0.000 0.000 0.278 23 L C 1.010 177.906 176.870 0.043 0.000 1.218 23 L CA 0.380 55.248 54.840 0.046 0.000 0.878 23 L CB -0.285 41.815 42.059 0.068 0.000 1.127 23 L HN 0.812 nan 8.230 nan 0.000 0.492 24 G N 2.963 111.786 108.800 0.038 0.000 3.349 24 G HA2 -0.247 3.713 3.960 0.000 0.000 0.202 24 G HA3 -0.247 3.713 3.960 0.000 0.000 0.202 24 G C 1.150 176.060 174.900 0.016 0.000 1.588 24 G CA 0.163 45.282 45.100 0.030 0.000 1.198 24 G HN 0.642 nan 8.290 nan 0.000 0.588 25 R N 0.281 120.789 120.500 0.013 0.000 2.115 25 R HA 0.111 4.451 4.340 0.000 0.000 0.230 25 R C 2.610 178.911 176.300 0.002 0.000 1.111 25 R CA 1.661 57.764 56.100 0.005 0.000 0.976 25 R CB -0.349 29.954 30.300 0.005 0.000 0.870 25 R HN 0.531 nan 8.270 nan 0.000 0.445 26 L N 0.384 121.611 121.223 0.008 0.000 2.102 26 L HA 0.114 4.454 4.340 0.000 0.000 0.202 26 L C 2.241 179.111 176.870 -0.000 0.000 1.076 26 L CA 1.705 56.547 54.840 0.003 0.000 0.761 26 L CB -0.774 41.291 42.059 0.010 0.000 0.921 26 L HN 0.045 nan 8.230 nan 0.000 0.444 27 A N -0.202 122.626 122.820 0.012 0.000 1.881 27 A HA -0.377 3.943 4.320 0.000 0.000 0.219 27 A C 2.457 180.042 177.584 0.002 0.000 1.215 27 A CA 3.510 55.557 52.037 0.016 0.000 0.648 27 A CB -1.806 17.216 19.000 0.036 0.000 0.832 27 A HN 0.674 nan 8.150 nan 0.000 0.455 28 T N -1.481 113.071 114.554 -0.002 0.000 2.737 28 T HA -0.251 4.099 4.350 0.000 0.000 0.269 28 T C 1.755 176.436 174.700 -0.031 0.000 1.040 28 T CA 2.017 64.109 62.100 -0.015 0.000 1.142 28 T CB -0.490 68.368 68.868 -0.017 0.000 0.861 28 T HN 0.628 nan 8.240 nan 0.000 0.456 29 K N 0.649 121.029 120.400 -0.034 0.000 2.001 29 K HA 0.121 4.441 4.320 0.000 0.000 0.208 29 K C 2.425 178.983 176.600 -0.070 0.000 1.048 29 K CA 1.548 57.804 56.287 -0.053 0.000 0.932 29 K CB -0.404 32.069 32.500 -0.045 0.000 0.715 29 K HN 0.389 nan 8.250 nan 0.000 0.437 30 I N 1.617 122.155 120.570 -0.054 0.000 2.151 30 I HA -0.324 3.846 4.170 0.000 0.000 0.243 30 I C 2.654 178.733 176.117 -0.064 0.000 1.080 30 I CA 1.290 62.551 61.300 -0.065 0.000 1.339 30 I CB -0.557 37.413 38.000 -0.049 0.000 1.039 30 I HN 0.176 nan 8.210 nan 0.000 0.409 31 A N 0.476 123.274 122.820 -0.038 0.000 1.883 31 A HA -0.244 4.076 4.320 0.000 0.000 0.217 31 A C 2.384 179.944 177.584 -0.039 0.000 1.186 31 A CA 2.655 54.678 52.037 -0.023 0.000 0.624 31 A CB -1.251 17.745 19.000 -0.007 0.000 0.822 31 A HN 0.405 nan 8.150 nan 0.000 0.444 32 T N 0.269 114.787 114.554 -0.059 0.000 2.737 32 T HA -0.129 4.221 4.350 0.000 0.000 0.269 32 T C 1.671 176.339 174.700 -0.053 0.000 1.040 32 T CA 1.486 63.543 62.100 -0.072 0.000 1.142 32 T CB -0.260 68.558 68.868 -0.084 0.000 0.861 32 T HN 0.192 nan 8.240 nan 0.000 0.456 33 L N 0.406 121.559 121.223 -0.117 0.000 2.109 33 L HA 0.083 4.423 4.340 0.000 0.000 0.207 33 L C 2.226 179.088 176.870 -0.014 0.000 1.086 33 L CA 1.072 55.796 54.840 -0.193 0.000 0.760 33 L CB -1.344 40.559 42.059 -0.260 0.000 0.910 33 L HN 0.234 nan 8.230 nan 0.000 0.437 34 L N -0.327 120.874 121.223 -0.037 0.000 2.017 34 L HA -0.115 4.225 4.340 0.000 0.000 0.208 34 L C 1.446 178.345 176.870 0.047 0.000 1.073 34 L CA 1.180 55.993 54.840 -0.044 0.000 0.745 34 L CB -0.811 41.214 42.059 -0.056 0.000 0.894 34 L HN 0.269 nan 8.230 nan 0.000 0.432 35 R N -0.643 119.923 120.500 0.110 0.000 2.641 35 R HA 0.225 4.565 4.340 0.000 0.000 0.269 35 R C 0.930 177.433 176.300 0.338 0.000 1.074 35 R CA 0.392 56.666 56.100 0.291 0.000 1.133 35 R CB -0.105 30.301 30.300 0.177 0.000 1.029 35 R HN 0.189 nan 8.270 nan 0.000 0.488 36 G N 1.386 110.541 108.800 0.593 0.000 3.340 36 G HA2 -0.083 3.877 3.960 0.000 0.000 0.240 36 G HA3 -0.083 3.877 3.960 0.000 0.000 0.240 36 G C 0.858 175.931 174.900 0.287 0.000 1.327 36 G CA -0.190 45.159 45.100 0.416 0.000 1.170 36 G HN 0.578 nan 8.290 nan 0.000 0.520 37 K N 0.593 121.026 120.400 0.056 0.000 2.209 37 K HA -0.124 4.196 4.320 0.000 0.000 0.204 37 K C 2.171 178.735 176.600 -0.060 0.000 1.048 37 K CA 1.121 57.222 56.287 -0.309 0.000 0.940 37 K CB -0.016 32.195 32.500 -0.481 0.000 0.729 37 K HN 0.648 nan 8.250 nan 0.000 0.451 38 H N -0.669 118.362 119.070 -0.065 0.000 2.563 38 H HA 0.007 4.563 4.556 0.000 0.000 0.272 38 H C 0.201 175.541 175.328 0.019 0.000 1.005 38 H CA 0.380 56.411 56.048 -0.027 0.000 1.171 38 H CB -0.281 29.473 29.762 -0.012 0.000 1.351 38 H HN -0.024 nan 8.280 nan 0.000 0.602 39 R N 2.270 122.610 120.500 -0.266 0.000 2.338 39 R HA 0.195 4.535 4.340 0.000 0.000 0.317 39 R C -2.021 174.276 176.300 -0.004 0.000 0.968 39 R CA -2.008 53.968 56.100 -0.206 0.000 0.849 39 R CB 1.134 31.276 30.300 -0.263 0.000 1.128 39 R HN 0.015 nan 8.270 nan 0.000 0.448 40 P HA 0.019 nan 4.420 nan 0.000 0.247 40 P C -0.347 177.003 177.300 0.082 0.000 1.225 40 P CA 0.469 63.603 63.100 0.057 0.000 0.768 40 P CB 0.365 32.089 31.700 0.039 0.000 1.020 41 D N -1.570 118.874 120.400 0.073 0.000 2.323 41 D HA -0.050 4.590 4.640 0.000 0.000 0.209 41 D C 0.603 176.963 176.300 0.101 0.000 0.973 41 D CA -0.067 53.973 54.000 0.066 0.000 0.874 41 D CB -0.320 40.497 40.800 0.029 0.000 0.930 41 D HN 0.209 nan 8.370 nan 0.000 0.521 42 W N 2.156 123.436 121.300 -0.034 0.000 2.571 42 W HA -0.070 4.590 4.660 0.000 0.000 0.334 42 W C -1.003 175.508 176.519 -0.014 0.000 1.141 42 W CA 0.985 58.313 57.345 -0.029 0.000 1.299 42 W CB 0.305 29.747 29.460 -0.029 0.000 1.154 42 W HN -0.141 nan 8.180 nan 0.000 0.563 43 T N 7.696 121.641 114.554 -1.015 0.000 3.395 43 T HA 0.139 4.489 4.350 0.000 0.000 0.330 43 T C -1.820 172.143 174.700 -1.228 0.000 1.076 43 T CA -0.791 60.820 62.100 -0.814 0.000 1.070 43 T CB 2.218 70.856 68.868 -0.384 0.000 1.119 43 T HN 0.268 nan 8.240 nan 0.000 0.462 44 P HA 0.046 nan 4.420 nan 0.000 0.240 44 P C 0.517 177.607 177.300 -0.349 0.000 1.190 44 P CA 0.385 63.091 63.100 -0.657 0.000 0.781 44 P CB -0.066 31.559 31.700 -0.124 0.000 0.931 45 N N -1.064 117.460 118.700 -0.292 0.000 2.251 45 N HA 0.130 4.870 4.740 0.000 0.000 0.217 45 N C 0.871 176.286 175.510 -0.158 0.000 1.124 45 N CA -0.361 52.588 53.050 -0.169 0.000 0.843 45 N CB 0.470 38.885 38.487 -0.119 0.000 1.024 45 N HN -0.144 nan 8.380 nan 0.000 0.501 46 V N -0.446 119.337 119.914 -0.219 0.000 3.294 46 V HA 0.441 4.561 4.120 0.000 0.000 0.255 46 V C 0.070 176.083 176.094 -0.135 0.000 1.528 46 V CA 0.591 62.791 62.300 -0.166 0.000 1.086 46 V CB 0.306 32.019 31.823 -0.183 0.000 0.906 46 V HN 0.347 nan 8.190 nan 0.000 0.433 47 A N 1.583 124.304 122.820 -0.165 0.000 2.632 47 A HA -0.159 4.161 4.320 0.000 0.000 0.294 47 A C 0.023 177.568 177.584 -0.064 0.000 1.447 47 A CA 1.159 53.141 52.037 -0.092 0.000 0.728 47 A CB -2.067 16.895 19.000 -0.063 0.000 1.102 47 A HN 1.251 nan 8.150 nan 0.000 0.422 48 M N -0.458 119.108 119.600 -0.057 0.000 3.106 48 M HA 0.619 5.099 4.480 0.000 0.000 0.213 48 M C 0.493 176.822 176.300 0.048 0.000 1.117 48 M CA -0.063 55.234 55.300 -0.004 0.000 0.900 48 M CB 0.169 32.759 32.600 -0.016 0.000 1.339 48 M HN 1.036 nan 8.290 nan 0.000 0.542 49 G N -0.454 108.367 108.800 0.034 0.000 2.532 49 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 49 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 49 G C -0.983 173.943 174.900 0.042 0.000 1.349 49 G CA -0.622 44.528 45.100 0.084 0.000 1.038 49 G HN 0.413 nan 8.290 nan 0.000 0.518 50 D N -0.994 119.448 120.400 0.070 0.000 2.329 50 D HA 0.385 5.025 4.640 0.000 0.000 0.246 50 D C -0.589 175.583 176.300 -0.213 0.000 1.111 50 D CA 0.135 54.145 54.000 0.016 0.000 0.941 50 D CB 0.895 41.719 40.800 0.040 0.000 1.169 50 D HN 0.017 nan 8.370 nan 0.000 0.441 51 F N 0.545 120.218 119.950 -0.462 0.000 2.411 51 F HA 0.299 4.826 4.527 0.000 0.000 0.355 51 F C 0.212 175.682 175.800 -0.551 0.000 1.117 51 F CA -0.523 57.029 58.000 -0.746 0.000 1.139 51 F CB 0.968 38.914 39.000 -1.758 0.000 1.120 51 F HN -0.116 nan 8.300 nan 0.000 0.493 52 V N 5.429 125.192 119.914 -0.252 0.000 2.378 52 V HA 0.346 4.466 4.120 0.000 0.000 0.288 52 V C -0.435 175.625 176.094 -0.055 0.000 1.016 52 V CA -0.843 61.381 62.300 -0.127 0.000 0.840 52 V CB 1.547 33.294 31.823 -0.127 0.000 0.994 52 V HN 0.424 nan 8.190 nan 0.000 0.431 53 V N 6.120 126.063 119.914 0.049 0.000 2.432 53 V HA 0.439 4.559 4.120 0.000 0.000 0.275 53 V C 0.021 176.173 176.094 0.096 0.000 1.043 53 V CA -0.408 61.977 62.300 0.141 0.000 0.925 53 V CB 1.724 33.660 31.823 0.188 0.000 0.985 53 V HN 0.585 nan 8.190 nan 0.000 0.466 54 V N 5.918 125.897 119.914 0.109 0.000 2.495 54 V HA 0.531 4.651 4.120 0.000 0.000 0.298 54 V C -0.022 176.193 176.094 0.203 0.000 1.031 54 V CA -0.471 61.890 62.300 0.101 0.000 0.871 54 V CB 1.975 33.816 31.823 0.029 0.000 0.988 54 V HN 0.705 nan 8.190 nan 0.000 0.432 55 V N 2.321 122.347 119.914 0.187 0.000 3.096 55 V HA 0.521 4.641 4.120 0.000 0.000 0.319 55 V C 0.461 176.636 176.094 0.135 0.000 1.082 55 V CA -1.307 61.119 62.300 0.210 0.000 1.022 55 V CB 0.918 32.866 31.823 0.209 0.000 1.103 55 V HN 0.945 nan 8.190 nan 0.000 0.455 56 N N 0.271 119.043 118.700 0.120 0.000 2.669 56 N HA -0.162 4.578 4.740 0.000 0.000 0.266 56 N C 0.453 176.004 175.510 0.068 0.000 1.024 56 N CA 0.445 53.544 53.050 0.082 0.000 0.766 56 N CB -0.510 38.016 38.487 0.065 0.000 0.898 56 N HN 1.096 nan 8.380 nan 0.000 0.548 57 A N 1.511 124.372 122.820 0.069 0.000 2.668 57 A HA 0.222 4.542 4.320 0.000 0.000 0.223 57 A C 0.920 178.530 177.584 0.044 0.000 1.896 57 A CA 0.833 52.898 52.037 0.046 0.000 0.922 57 A CB -0.092 18.926 19.000 0.031 0.000 1.713 57 A HN 0.693 nan 8.150 nan 0.000 0.750 58 D N -2.056 118.366 120.400 0.036 0.000 3.811 58 D HA -0.321 4.319 4.640 0.000 0.000 0.267 58 D C 0.319 176.640 176.300 0.035 0.000 2.116 58 D CA 1.307 55.328 54.000 0.034 0.000 1.069 58 D CB -0.601 40.219 40.800 0.032 0.000 0.935 58 D HN 0.743 nan 8.370 nan 0.000 1.100 59 K N -1.719 118.701 120.400 0.032 0.000 4.353 59 K HA -0.254 4.066 4.320 0.000 0.000 0.365 59 K C 1.012 177.631 176.600 0.032 0.000 0.624 59 K CA 2.033 58.339 56.287 0.031 0.000 1.576 59 K CB -2.095 30.424 32.500 0.033 0.000 1.301 59 K HN 0.756 nan 8.250 nan 0.000 0.524 60 I N 2.185 122.776 120.570 0.035 0.000 2.906 60 I HA -0.060 4.110 4.170 0.000 0.000 0.302 60 I C 0.694 176.833 176.117 0.037 0.000 1.220 60 I CA 0.575 61.897 61.300 0.037 0.000 1.441 60 I CB -0.161 37.865 38.000 0.043 0.000 1.336 60 I HN 0.016 nan 8.210 nan 0.000 0.565 61 R N 4.769 125.288 120.500 0.032 0.000 2.404 61 R HA 0.628 4.968 4.340 0.000 0.000 0.291 61 R C -0.478 175.841 176.300 0.033 0.000 1.025 61 R CA -0.782 55.335 56.100 0.029 0.000 0.991 61 R CB 2.059 32.372 30.300 0.023 0.000 1.053 61 R HN 0.678 nan 8.270 nan 0.000 0.479 62 V N 1.899 121.832 119.914 0.031 0.000 2.709 62 V HA 0.464 4.584 4.120 0.000 0.000 0.308 62 V C 0.151 176.257 176.094 0.020 0.000 1.062 62 V CA -0.488 61.830 62.300 0.030 0.000 0.901 62 V CB 2.162 34.009 31.823 0.040 0.000 1.003 62 V HN 0.968 nan 8.190 nan 0.000 0.425 63 T N 3.368 117.931 114.554 0.015 0.000 2.689 63 T HA 0.635 4.985 4.350 0.000 0.000 0.308 63 T C 1.077 175.781 174.700 0.006 0.000 1.021 63 T CA 0.326 62.431 62.100 0.010 0.000 0.973 63 T CB 0.358 69.230 68.868 0.007 0.000 1.113 63 T HN 2.334 nan 8.240 nan 0.000 0.522 64 G N 0.488 109.290 108.800 0.004 0.000 2.566 64 G HA2 -0.198 3.762 3.960 0.000 0.000 0.308 64 G HA3 -0.198 3.762 3.960 0.000 0.000 0.308 64 G C -0.396 174.505 174.900 0.001 0.000 1.317 64 G CA 0.066 45.167 45.100 0.001 0.000 0.930 64 G HN 0.832 nan 8.290 nan 0.000 0.547 65 K N 1.190 121.589 120.400 -0.002 0.000 2.293 65 K HA 0.454 4.774 4.320 0.000 0.000 0.267 65 K C 0.102 176.700 176.600 -0.004 0.000 1.010 65 K CA -0.249 56.038 56.287 -0.001 0.000 0.875 65 K CB 0.990 33.489 32.500 -0.001 0.000 1.106 65 K HN 0.547 nan 8.250 nan 0.000 0.450 66 K N 4.496 124.897 120.400 0.002 0.000 3.278 66 K HA 0.246 4.566 4.320 0.000 0.000 0.200 66 K C -0.458 176.149 176.600 0.013 0.000 1.107 66 K CA -0.314 55.973 56.287 -0.001 0.000 0.923 66 K CB 0.295 32.794 32.500 -0.001 0.000 0.787 66 K HN 0.229 nan 8.250 nan 0.000 0.481 67 L N 0.327 121.556 121.223 0.010 0.000 2.264 67 L HA 0.344 4.684 4.340 0.000 0.000 0.289 67 L C 0.553 177.428 176.870 0.008 0.000 1.044 67 L CA -0.434 54.414 54.840 0.014 0.000 0.807 67 L CB 0.613 42.678 42.059 0.011 0.000 1.192 67 L HN 0.289 nan 8.230 nan 0.000 0.425 68 E N 0.352 120.560 120.200 0.012 0.000 3.112 68 E HA -0.338 4.012 4.350 0.000 0.000 0.272 68 E C 0.996 177.592 176.600 -0.007 0.000 1.042 68 E CA 1.056 57.460 56.400 0.006 0.000 0.802 68 E CB -0.407 29.296 29.700 0.005 0.000 1.404 68 E HN 0.802 nan 8.360 nan 0.000 0.460 69 Q N 0.224 120.017 119.800 -0.013 0.000 2.159 69 Q HA 0.004 4.344 4.340 0.000 0.000 0.194 69 Q C 1.050 177.020 176.000 -0.051 0.000 0.968 69 Q CA 0.634 56.421 55.803 -0.025 0.000 0.837 69 Q CB 0.074 28.800 28.738 -0.020 0.000 0.920 69 Q HN 0.028 nan 8.270 nan 0.000 0.485 70 K N 2.064 122.424 120.400 -0.067 0.000 2.294 70 K HA 0.058 4.378 4.320 0.000 0.000 0.288 70 K C -0.741 175.751 176.600 -0.180 0.000 1.072 70 K CA 0.156 56.355 56.287 -0.147 0.000 0.960 70 K CB 0.026 32.430 32.500 -0.160 0.000 1.043 70 K HN -0.047 nan 8.250 nan 0.000 0.455 71 I N 6.492 126.956 120.570 -0.177 0.000 2.297 71 I HA 0.073 4.243 4.170 0.000 0.000 0.291 71 I C -0.405 175.610 176.117 -0.170 0.000 1.033 71 I CA -0.673 60.560 61.300 -0.111 0.000 1.253 71 I CB 0.356 38.330 38.000 -0.043 0.000 1.396 71 I HN 0.567 nan 8.210 nan 0.000 0.476 72 Y N 5.582 125.920 120.300 0.063 0.000 2.640 72 Y HA 0.028 4.578 4.550 0.000 0.000 0.355 72 Y C 1.858 177.820 175.900 0.103 0.000 1.088 72 Y CA 0.199 58.353 58.100 0.090 0.000 1.443 72 Y CB 0.381 38.944 38.460 0.170 0.000 1.224 72 Y HN 0.551 nan 8.280 nan 0.000 0.516 73 T N 2.343 116.993 114.554 0.160 0.000 2.809 73 T HA -0.122 4.228 4.350 0.000 0.000 0.260 73 T C 1.852 176.687 174.700 0.225 0.000 1.039 73 T CA 0.762 62.946 62.100 0.139 0.000 1.141 73 T CB 0.034 68.940 68.868 0.063 0.000 0.869 73 T HN 0.622 nan 8.240 nan 0.000 0.437 74 R N -0.090 120.508 120.500 0.163 0.000 2.355 74 R HA -0.223 4.117 4.340 0.000 0.000 0.086 74 R C -0.117 176.190 176.300 0.012 0.000 0.762 74 R CA 1.903 58.038 56.100 0.058 0.000 0.375 74 R CB -1.801 28.517 30.300 0.031 0.000 0.585 74 R HN 0.472 nan 8.270 nan 0.000 0.254 75 Y N 0.839 121.150 120.300 0.019 0.000 2.518 75 Y HA 0.394 4.944 4.550 0.000 0.000 0.344 75 Y C 0.473 176.381 175.900 0.014 0.000 0.982 75 Y CA -0.888 57.221 58.100 0.015 0.000 1.234 75 Y CB 1.363 39.837 38.460 0.023 0.000 1.114 75 Y HN -0.062 nan 8.280 nan 0.000 0.515 76 S N 2.423 118.188 115.700 0.108 0.000 2.430 76 S HA 0.443 4.913 4.470 0.000 0.000 0.289 76 S C 1.204 175.861 174.600 0.094 0.000 1.143 76 S CA -0.130 58.124 58.200 0.089 0.000 1.067 76 S CB 0.356 63.590 63.200 0.056 0.000 0.964 76 S HN 0.970 nan 8.310 nan 0.000 0.485 77 G N 3.485 112.342 108.800 0.095 0.000 2.705 77 G HA2 -0.046 3.914 3.960 0.000 0.000 0.214 77 G HA3 -0.046 3.914 3.960 0.000 0.000 0.214 77 G C 0.603 175.608 174.900 0.174 0.000 1.321 77 G CA 1.733 46.868 45.100 0.057 0.000 0.826 77 G HN 1.071 nan 8.290 nan 0.000 0.595 78 Y N -1.325 118.992 120.300 0.028 0.000 2.849 78 Y HA 0.158 4.708 4.550 0.000 0.000 0.336 78 Y C -1.623 174.285 175.900 0.014 0.000 0.888 78 Y CA 0.343 58.454 58.100 0.018 0.000 0.885 78 Y CB -0.988 37.482 38.460 0.017 0.000 1.387 78 Y HN 0.387 nan 8.280 nan 0.000 0.535 79 P HA 0.665 nan 4.420 nan 0.000 0.302 79 P C 0.967 178.341 177.300 0.123 0.000 1.237 79 P CA 1.173 64.403 63.100 0.217 0.000 0.956 79 P CB 2.085 34.034 31.700 0.414 0.000 1.466 80 G N -0.671 108.205 108.800 0.126 0.000 4.362 80 G HA2 0.191 4.151 3.960 0.000 0.000 0.220 80 G HA3 0.191 4.151 3.960 0.000 0.000 0.220 80 G C 0.179 175.121 174.900 0.071 0.000 0.795 80 G CA 0.011 45.159 45.100 0.079 0.000 0.920 80 G HN 0.528 nan 8.290 nan 0.000 0.715 81 G N 1.389 110.241 108.800 0.086 0.000 2.522 81 G HA2 0.611 4.571 3.960 0.000 0.000 0.318 81 G HA3 0.611 4.571 3.960 0.000 0.000 0.318 81 G C 0.152 175.091 174.900 0.064 0.000 1.192 81 G CA -0.586 44.551 45.100 0.061 0.000 0.988 81 G HN 0.812 nan 8.290 nan 0.000 0.480 82 L N 1.051 122.307 121.223 0.055 0.000 3.029 82 L HA 0.439 4.779 4.340 0.000 0.000 0.231 82 L C 0.797 177.704 176.870 0.063 0.000 1.327 82 L CA -1.684 53.194 54.840 0.063 0.000 1.166 82 L CB -0.492 41.597 42.059 0.050 0.000 1.532 82 L HN 0.472 nan 8.230 nan 0.000 0.473 83 K N 2.855 123.290 120.400 0.058 0.000 2.392 83 K HA -0.138 4.182 4.320 0.000 0.000 0.259 83 K C -0.487 176.143 176.600 0.050 0.000 1.141 83 K CA 0.960 57.266 56.287 0.031 0.000 1.208 83 K CB 0.223 32.721 32.500 -0.003 0.000 0.786 83 K HN 0.721 nan 8.250 nan 0.000 0.498 84 K N 5.711 126.130 120.400 0.031 0.000 2.292 84 K HA 0.482 4.802 4.320 0.000 0.000 0.257 84 K C -0.403 176.217 176.600 0.034 0.000 0.940 84 K CA -0.854 55.464 56.287 0.051 0.000 0.811 84 K CB 1.158 33.684 32.500 0.043 0.000 1.120 84 K HN 0.403 nan 8.250 nan 0.000 0.428 85 I N 0.605 121.219 120.570 0.073 0.000 2.500 85 I HA 0.320 4.490 4.170 0.000 0.000 0.286 85 I C -2.601 173.602 176.117 0.144 0.000 1.063 85 I CA -2.657 58.684 61.300 0.069 0.000 1.062 85 I CB 1.845 39.856 38.000 0.019 0.000 1.223 85 I HN 0.397 nan 8.210 nan 0.000 0.435 86 P HA 0.117 nan 4.420 nan 0.000 0.271 86 P C 1.041 178.432 177.300 0.152 0.000 1.218 86 P CA -0.346 62.810 63.100 0.094 0.000 0.780 86 P CB 1.948 33.674 31.700 0.043 0.000 0.901 87 L N 2.018 123.346 121.223 0.176 0.000 2.026 87 L HA -0.334 4.006 4.340 0.000 0.000 0.231 87 L C 2.418 179.370 176.870 0.135 0.000 1.095 87 L CA 2.083 57.060 54.840 0.227 0.000 0.810 87 L CB -0.624 41.527 42.059 0.153 0.000 0.909 87 L HN 0.506 nan 8.230 nan 0.000 0.444 88 E N -0.633 119.615 120.200 0.080 0.000 2.164 88 E HA -0.371 3.979 4.350 0.000 0.000 0.233 88 E C 2.176 178.799 176.600 0.038 0.000 1.073 88 E CA 2.193 58.621 56.400 0.047 0.000 0.941 88 E CB -0.246 29.472 29.700 0.030 0.000 0.820 88 E HN 0.362 nan 8.360 nan 0.000 0.486 89 K N 0.005 120.427 120.400 0.036 0.000 2.032 89 K HA -0.135 4.185 4.320 0.000 0.000 0.209 89 K C 2.123 178.717 176.600 -0.011 0.000 1.048 89 K CA 1.095 57.385 56.287 0.004 0.000 0.927 89 K CB -0.314 32.189 32.500 0.004 0.000 0.712 89 K HN 0.224 nan 8.250 nan 0.000 0.441 90 M N 0.601 120.223 119.600 0.038 0.000 2.195 90 M HA -0.174 4.306 4.480 0.000 0.000 0.260 90 M C 2.180 178.477 176.300 -0.004 0.000 1.066 90 M CA 1.385 56.697 55.300 0.019 0.000 1.089 90 M CB -0.599 32.026 32.600 0.043 0.000 1.377 90 M HN 0.078 nan 8.290 nan 0.000 0.411 91 L N -1.096 120.136 121.223 0.014 0.000 2.102 91 L HA -0.031 4.309 4.340 0.000 0.000 0.202 91 L C 2.743 179.604 176.870 -0.016 0.000 1.076 91 L CA 0.853 55.699 54.840 0.009 0.000 0.761 91 L CB -1.055 41.020 42.059 0.028 0.000 0.921 91 L HN 0.193 nan 8.230 nan 0.000 0.444 92 A N -0.968 121.837 122.820 -0.025 0.000 1.892 92 A HA -0.193 4.127 4.320 0.000 0.000 0.218 92 A C 1.598 179.128 177.584 -0.088 0.000 1.188 92 A CA 2.241 54.252 52.037 -0.043 0.000 0.631 92 A CB -0.706 18.270 19.000 -0.040 0.000 0.822 92 A HN 0.363 nan 8.150 nan 0.000 0.447 93 T N -0.153 114.306 114.554 -0.158 0.000 2.797 93 T HA 0.437 4.787 4.350 0.000 0.000 0.279 93 T C -0.114 174.329 174.700 -0.430 0.000 0.991 93 T CA -0.168 61.731 62.100 -0.336 0.000 0.979 93 T CB 0.043 68.645 68.868 -0.443 0.000 0.943 93 T HN 0.657 nan 8.240 nan 0.000 0.444 94 H N 3.231 122.288 119.070 -0.021 0.000 1.768 94 H HA -0.122 4.434 4.556 0.000 0.000 0.305 94 H C -2.488 172.811 175.328 -0.047 0.000 0.768 94 H CA -0.509 55.521 56.048 -0.029 0.000 1.023 94 H CB -1.055 28.688 29.762 -0.032 0.000 1.484 94 H HN 0.474 nan 8.280 nan 0.000 0.250 95 P HA -0.152 nan 4.420 nan 0.000 0.336 95 P C 1.114 178.413 177.300 -0.002 0.000 1.435 95 P CA 1.019 64.130 63.100 0.018 0.000 0.860 95 P CB 0.274 31.986 31.700 0.019 0.000 2.095 96 E N -1.489 118.702 120.200 -0.015 0.000 3.502 96 E HA -0.335 4.015 4.350 0.000 0.000 0.283 96 E C 1.231 177.767 176.600 -0.105 0.000 0.748 96 E CA 1.456 57.827 56.400 -0.048 0.000 0.920 96 E CB -1.781 27.893 29.700 -0.043 0.000 1.475 96 E HN 0.362 nan 8.360 nan 0.000 0.459 97 R N 0.808 121.221 120.500 -0.146 0.000 2.055 97 R HA 0.021 4.361 4.340 0.000 0.000 0.226 97 R C 2.834 178.938 176.300 -0.327 0.000 1.135 97 R CA 1.549 57.455 56.100 -0.324 0.000 0.959 97 R CB -0.816 29.246 30.300 -0.397 0.000 0.854 97 R HN 0.333 nan 8.270 nan 0.000 0.431 98 V N 0.709 120.501 119.914 -0.204 0.000 2.252 98 V HA -0.328 3.792 4.120 0.000 0.000 0.255 98 V C 2.422 178.531 176.094 0.025 0.000 1.071 98 V CA 2.002 64.263 62.300 -0.064 0.000 1.050 98 V CB -1.075 30.769 31.823 0.035 0.000 0.654 98 V HN 0.224 nan 8.190 nan 0.000 0.448 99 L N -0.167 121.057 121.223 0.001 0.000 2.027 99 L HA -0.119 4.221 4.340 0.000 0.000 0.206 99 L C 2.916 179.811 176.870 0.042 0.000 1.074 99 L CA 2.384 57.239 54.840 0.024 0.000 0.745 99 L CB -0.716 41.342 42.059 -0.002 0.000 0.898 99 L HN 0.531 nan 8.230 nan 0.000 0.433 100 E N -0.991 119.209 120.200 -0.000 0.000 2.049 100 E HA -0.283 4.067 4.350 0.000 0.000 0.198 100 E C 2.058 178.800 176.600 0.236 0.000 1.007 100 E CA 1.477 57.942 56.400 0.109 0.000 0.809 100 E CB -0.146 29.586 29.700 0.054 0.000 0.749 100 E HN 0.505 nan 8.360 nan 0.000 0.450 101 H N 0.130 119.239 119.070 0.065 0.000 2.289 101 H HA -0.124 4.432 4.556 0.000 0.000 0.296 101 H C 2.097 177.473 175.328 0.080 0.000 1.091 101 H CA 1.556 57.623 56.048 0.032 0.000 1.274 101 H CB -0.757 28.989 29.762 -0.027 0.000 1.364 101 H HN 0.245 nan 8.280 nan 0.000 0.490 102 A N 0.389 123.352 122.820 0.238 0.000 1.908 102 A HA -0.140 4.180 4.320 0.000 0.000 0.218 102 A C 2.885 180.545 177.584 0.127 0.000 1.181 102 A CA 2.032 54.169 52.037 0.166 0.000 0.627 102 A CB -0.885 18.199 19.000 0.139 0.000 0.818 102 A HN 0.246 nan 8.150 nan 0.000 0.445 103 V N 0.326 120.327 119.914 0.144 0.000 2.307 103 V HA -0.245 3.875 4.120 0.000 0.000 0.245 103 V C 2.520 178.716 176.094 0.171 0.000 1.045 103 V CA 2.227 64.609 62.300 0.136 0.000 1.024 103 V CB -0.697 31.198 31.823 0.120 0.000 0.651 103 V HN 0.653 nan 8.190 nan 0.000 0.449 104 K N 0.675 121.214 120.400 0.231 0.000 2.044 104 K HA -0.207 4.113 4.320 0.000 0.000 0.210 104 K C 2.135 178.733 176.600 -0.002 0.000 1.049 104 K CA 1.937 58.258 56.287 0.056 0.000 0.927 104 K CB -0.761 31.570 32.500 -0.283 0.000 0.713 104 K HN 0.507 nan 8.250 nan 0.000 0.443 105 G N 0.789 109.599 108.800 0.016 0.000 2.501 105 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 105 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 105 G C 1.198 176.105 174.900 0.011 0.000 1.114 105 G CA 0.851 45.952 45.100 0.002 0.000 0.757 105 G HN 0.346 nan 8.290 nan 0.000 0.559 106 M N -0.067 119.552 119.600 0.031 0.000 2.356 106 M HA 0.393 4.873 4.480 0.000 0.000 0.262 106 M C -0.182 176.132 176.300 0.023 0.000 1.097 106 M CA 0.013 55.326 55.300 0.022 0.000 0.991 106 M CB 0.617 33.231 32.600 0.023 0.000 1.450 106 M HN -0.065 nan 8.290 nan 0.000 0.495 107 L N 1.942 123.184 121.223 0.032 0.000 2.334 107 L HA 0.500 4.840 4.340 0.000 0.000 0.275 107 L C -1.800 175.083 176.870 0.022 0.000 1.036 107 L CA -2.092 52.772 54.840 0.039 0.000 0.807 107 L CB 0.532 42.633 42.059 0.070 0.000 1.231 107 L HN -0.048 nan 8.230 nan 0.000 0.438 108 P HA 0.007 nan 4.420 nan 0.000 0.269 108 P C -0.417 176.889 177.300 0.010 0.000 1.217 108 P CA -0.231 62.886 63.100 0.028 0.000 0.783 108 P CB 0.454 32.186 31.700 0.054 0.000 0.898 109 K N 0.440 120.839 120.400 -0.001 0.000 2.426 109 K HA 0.153 4.473 4.320 0.000 0.000 0.193 109 K C 1.163 177.752 176.600 -0.019 0.000 1.028 109 K CA 0.003 56.278 56.287 -0.019 0.000 1.047 109 K CB -0.309 32.179 32.500 -0.021 0.000 0.821 109 K HN 0.467 nan 8.250 nan 0.000 0.513 110 G N 2.418 111.214 108.800 -0.007 0.000 2.494 110 G HA2 0.167 4.127 3.960 0.000 0.000 0.270 110 G HA3 0.167 4.127 3.960 0.000 0.000 0.270 110 G C -1.776 173.118 174.900 -0.009 0.000 1.423 110 G CA -1.021 44.074 45.100 -0.008 0.000 1.055 110 G HN -0.116 nan 8.290 nan 0.000 0.536 111 P HA -0.076 nan 4.420 nan 0.000 0.214 111 P C 2.182 179.482 177.300 -0.000 0.000 1.162 111 P CA 0.331 63.428 63.100 -0.005 0.000 0.879 111 P CB 0.028 31.725 31.700 -0.006 0.000 0.786 112 L N 0.181 121.402 121.223 -0.003 0.000 2.013 112 L HA -0.109 4.231 4.340 0.000 0.000 0.212 112 L C 2.249 179.126 176.870 0.012 0.000 1.073 112 L CA 2.497 57.336 54.840 -0.003 0.000 0.753 112 L CB -1.915 40.137 42.059 -0.011 0.000 0.890 112 L HN 0.005 nan 8.230 nan 0.000 0.432 113 G N -0.691 108.120 108.800 0.018 0.000 2.476 113 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 113 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 113 G C 1.780 176.705 174.900 0.041 0.000 1.164 113 G CA 0.996 46.114 45.100 0.030 0.000 0.768 113 G HN 0.450 nan 8.290 nan 0.000 0.560 114 R N -0.390 120.124 120.500 0.023 0.000 2.092 114 R HA 0.036 4.376 4.340 0.000 0.000 0.231 114 R C 2.673 179.021 176.300 0.079 0.000 1.119 114 R CA 1.079 57.205 56.100 0.043 0.000 0.970 114 R CB -0.277 30.030 30.300 0.011 0.000 0.864 114 R HN 0.287 nan 8.270 nan 0.000 0.440 115 R N 1.052 121.573 120.500 0.035 0.000 2.083 115 R HA -0.114 4.226 4.340 0.000 0.000 0.237 115 R C 2.203 178.487 176.300 -0.027 0.000 1.137 115 R CA 1.383 57.488 56.100 0.009 0.000 0.951 115 R CB -0.253 30.042 30.300 -0.008 0.000 0.851 115 R HN 0.168 nan 8.270 nan 0.000 0.434 116 L N -0.529 120.681 121.223 -0.021 0.000 2.046 116 L HA -0.188 4.152 4.340 0.000 0.000 0.208 116 L C 2.336 179.165 176.870 -0.068 0.000 1.077 116 L CA 1.228 56.025 54.840 -0.073 0.000 0.747 116 L CB -0.644 41.407 42.059 -0.014 0.000 0.896 116 L HN 0.225 nan 8.230 nan 0.000 0.432 117 F N 1.284 121.174 119.950 -0.099 0.000 2.373 117 F HA -0.209 4.318 4.527 0.000 0.000 0.300 117 F C 2.196 177.932 175.800 -0.108 0.000 1.080 117 F CA 1.429 59.374 58.000 -0.092 0.000 1.417 117 F CB -0.191 38.772 39.000 -0.062 0.000 1.070 117 F HN -0.051 nan 8.300 nan 0.000 0.546 118 K N -0.295 120.034 120.400 -0.119 0.000 2.314 118 K HA 0.050 4.370 4.320 0.000 0.000 0.198 118 K C 1.513 177.960 176.600 -0.255 0.000 1.045 118 K CA 0.278 56.465 56.287 -0.166 0.000 0.988 118 K CB 0.030 32.514 32.500 -0.026 0.000 0.783 118 K HN 0.139 nan 8.250 nan 0.000 0.484 119 R N 1.057 121.314 120.500 -0.405 0.000 2.328 119 R HA 0.095 4.435 4.340 0.000 0.000 0.200 119 R C 0.404 176.414 176.300 -0.483 0.000 0.983 119 R CA 0.229 55.899 56.100 -0.717 0.000 1.062 119 R CB -0.318 29.237 30.300 -1.242 0.000 0.956 119 R HN 0.161 nan 8.270 nan 0.000 0.479 120 L N 1.867 122.840 121.223 -0.418 0.000 2.276 120 L HA 0.342 4.682 4.340 0.000 0.000 0.286 120 L C -0.762 175.886 176.870 -0.371 0.000 1.024 120 L CA -0.378 54.228 54.840 -0.389 0.000 0.826 120 L CB 1.194 42.962 42.059 -0.485 0.000 1.211 120 L HN -0.236 nan 8.230 nan 0.000 0.422 121 K N 4.646 124.901 120.400 -0.242 0.000 2.425 121 K HA 0.433 4.753 4.320 0.000 0.000 0.259 121 K C -1.316 175.052 176.600 -0.387 0.000 0.978 121 K CA -0.445 55.655 56.287 -0.312 0.000 0.883 121 K CB 1.645 34.069 32.500 -0.126 0.000 1.110 121 K HN 0.394 nan 8.250 nan 0.000 0.436 122 V N 5.724 125.293 119.914 -0.574 0.000 2.417 122 V HA 0.478 4.598 4.120 0.000 0.000 0.291 122 V C -1.001 174.742 176.094 -0.584 0.000 1.024 122 V CA -0.800 61.256 62.300 -0.406 0.000 0.861 122 V CB 1.095 32.771 31.823 -0.245 0.000 0.985 122 V HN 0.546 nan 8.190 nan 0.000 0.436 123 Y N 1.681 121.993 120.300 0.021 0.000 2.442 123 Y HA 0.625 5.175 4.550 0.000 0.000 0.344 123 Y C 0.496 176.418 175.900 0.038 0.000 0.976 123 Y CA -0.928 57.193 58.100 0.036 0.000 1.040 123 Y CB 2.013 40.522 38.460 0.081 0.000 1.228 123 Y HN 0.639 nan 8.280 nan 0.000 0.451 124 A N 2.873 125.797 122.820 0.173 0.000 3.030 124 A HA 0.409 4.729 4.320 0.000 0.000 0.273 124 A C 0.980 178.635 177.584 0.118 0.000 1.841 124 A CA 0.414 52.519 52.037 0.112 0.000 1.479 124 A CB -1.295 17.751 19.000 0.077 0.000 1.048 124 A HN 0.952 nan 8.150 nan 0.000 0.612 125 G N 1.982 110.864 108.800 0.136 0.000 2.466 125 G HA2 0.343 4.303 3.960 0.000 0.000 0.279 125 G HA3 0.343 4.303 3.960 0.000 0.000 0.279 125 G C -1.434 173.505 174.900 0.064 0.000 1.410 125 G CA -0.484 44.682 45.100 0.110 0.000 1.065 125 G HN 0.490 nan 8.290 nan 0.000 0.547 126 P HA 0.132 nan 4.420 nan 0.000 0.323 126 P C -0.829 176.480 177.300 0.016 0.000 1.319 126 P CA -0.145 62.985 63.100 0.050 0.000 0.741 126 P CB 0.243 31.959 31.700 0.027 0.000 1.545 127 D N -0.853 119.523 120.400 -0.040 0.000 6.013 127 D HA -0.126 4.514 4.640 0.000 0.000 0.242 127 D C 0.020 176.194 176.300 -0.210 0.000 1.609 127 D CA 0.599 54.490 54.000 -0.181 0.000 1.473 127 D CB -1.223 39.493 40.800 -0.140 0.000 0.711 127 D HN 0.671 nan 8.370 nan 0.000 0.388 128 H N -0.320 118.637 119.070 -0.188 0.000 2.375 128 H HA 0.298 4.854 4.556 0.000 0.000 0.230 128 H C -2.555 172.557 175.328 -0.359 0.000 1.511 128 H CA -1.829 53.934 56.048 -0.476 0.000 1.215 128 H CB -0.001 29.672 29.762 -0.149 0.000 1.580 128 H HN 0.030 nan 8.280 nan 0.000 0.537 129 P HA -0.121 nan 4.420 nan 0.000 0.237 129 P C 0.355 177.653 177.300 -0.003 0.000 1.149 129 P CA 1.290 64.283 63.100 -0.178 0.000 1.254 129 P CB -0.694 30.925 31.700 -0.135 0.000 1.382 130 H N 1.082 120.113 119.070 -0.064 0.000 4.409 130 H HA 0.074 4.630 4.556 0.000 0.000 0.330 130 H C -1.417 173.960 175.328 0.082 0.000 1.064 130 H CA -0.200 55.865 56.048 0.028 0.000 1.202 130 H CB -0.490 29.310 29.762 0.064 0.000 3.875 130 H HN 0.339 nan 8.280 nan 0.000 0.693 131 Q N 0.511 120.222 119.800 -0.148 0.000 2.347 131 Q HA 0.708 5.048 4.340 0.000 0.000 0.271 131 Q C -0.045 175.799 176.000 -0.259 0.000 1.064 131 Q CA 0.199 55.822 55.803 -0.299 0.000 0.800 131 Q CB 2.410 31.103 28.738 -0.075 0.000 1.304 131 Q HN 0.370 nan 8.270 nan 0.000 0.438 132 A N 2.824 125.405 122.820 -0.398 0.000 1.920 132 A HA 0.075 4.395 4.320 0.000 0.000 0.209 132 A C 0.480 177.908 177.584 -0.261 0.000 1.229 132 A CA 0.696 52.556 52.037 -0.295 0.000 0.671 132 A CB 0.334 19.144 19.000 -0.316 0.000 0.886 132 A HN 0.642 nan 8.150 nan 0.000 0.461 133 Q N -0.611 118.968 119.800 -0.369 0.000 2.348 133 Q HA 0.595 4.935 4.340 0.000 0.000 0.271 133 Q C -0.776 175.139 176.000 -0.143 0.000 1.067 133 Q CA -0.806 54.867 55.803 -0.215 0.000 0.839 133 Q CB 1.127 29.750 28.738 -0.192 0.000 1.354 133 Q HN 0.483 nan 8.270 nan 0.000 0.447 134 R N 0.617 121.107 120.500 -0.016 0.000 2.452 134 R HA 0.284 4.624 4.340 0.000 0.000 0.361 134 R C -2.688 173.648 176.300 0.061 0.000 0.918 134 R CA -0.983 55.137 56.100 0.033 0.000 1.080 134 R CB -0.038 30.270 30.300 0.013 0.000 1.471 134 R HN 0.356 nan 8.270 nan 0.000 0.633 135 P HA -0.089 nan 4.420 nan 0.000 0.257 135 P C -0.515 176.821 177.300 0.060 0.000 1.189 135 P CA 0.510 63.649 63.100 0.066 0.000 0.780 135 P CB 0.772 32.518 31.700 0.076 0.000 0.772 136 E N 3.477 123.707 120.200 0.050 0.000 2.415 136 E HA 0.011 4.361 4.350 0.000 0.000 0.260 136 E C -0.217 176.405 176.600 0.036 0.000 1.016 136 E CA -0.080 56.347 56.400 0.045 0.000 0.924 136 E CB 0.349 30.076 29.700 0.046 0.000 0.961 136 E HN 0.248 nan 8.360 nan 0.000 0.459 137 K N 3.834 124.251 120.400 0.028 0.000 2.166 137 K HA 0.467 4.787 4.320 0.000 0.000 0.245 137 K C -1.241 175.366 176.600 0.012 0.000 0.967 137 K CA -0.750 55.547 56.287 0.016 0.000 0.863 137 K CB 0.875 33.376 32.500 0.001 0.000 1.107 137 K HN 0.436 nan 8.250 nan 0.000 0.436 138 L N 2.399 123.626 121.223 0.008 0.000 2.333 138 L HA 0.646 4.986 4.340 0.000 0.000 0.280 138 L C -0.167 176.702 176.870 -0.000 0.000 1.004 138 L CA 0.178 55.023 54.840 0.008 0.000 0.820 138 L CB 1.675 43.741 42.059 0.012 0.000 1.247 138 L HN 0.958 nan 8.230 nan 0.000 0.416 139 E N 0.000 120.199 120.200 -0.001 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440