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 1huf_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSLSDLHRQV SRLVQQESGD CTGKLRGNVA ANKETTFQGL TIASGARESE DATA SEQUENCE KVFAQTVLSH VANVVLTQED TAKLLQSTVK HNLNNYDLRS VGNGNSVLVS DATA SEQUENCE LRSDQMTLQD AKVLLEAALR QES 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.933 176.870 0.105 0.000 1.165 3 L CA 0.000 54.894 54.840 0.090 0.000 0.813 3 L CB 0.000 42.098 42.059 0.065 0.000 0.961 4 S N 0.182 115.918 115.700 0.060 0.000 2.593 4 S HA 0.445 4.915 4.470 -0.000 0.000 0.269 4 S C 1.060 175.632 174.600 -0.047 0.000 1.334 4 S CA -0.035 58.201 58.200 0.060 0.000 1.015 4 S CB 0.912 64.136 63.200 0.040 0.000 0.912 4 S HN 0.956 nan 8.310 nan 0.000 0.541 5 L N 2.364 123.537 121.223 -0.082 0.000 1.978 5 L HA -0.172 4.168 4.340 -0.000 0.000 0.218 5 L C 2.670 179.464 176.870 -0.127 0.000 1.075 5 L CA 2.908 57.590 54.840 -0.263 0.000 0.767 5 L CB -1.665 40.343 42.059 -0.086 0.000 0.890 5 L HN 1.029 nan 8.230 nan 0.000 0.434 6 S N -2.031 113.646 115.700 -0.037 0.000 2.402 6 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 6 S C 1.700 176.331 174.600 0.050 0.000 1.021 6 S CA 1.083 59.297 58.200 0.023 0.000 0.974 6 S CB -0.683 62.530 63.200 0.022 0.000 0.800 6 S HN 0.569 nan 8.310 nan 0.000 0.484 7 D N 1.084 121.494 120.400 0.016 0.000 2.249 7 D HA 0.108 4.748 4.640 -0.000 0.000 0.205 7 D C 1.835 178.141 176.300 0.010 0.000 0.962 7 D CA 0.368 54.378 54.000 0.018 0.000 0.860 7 D CB -0.343 40.467 40.800 0.016 0.000 0.955 7 D HN 0.340 nan 8.370 nan 0.000 0.505 8 L N 1.088 122.303 121.223 -0.013 0.000 2.042 8 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 8 L C 2.200 179.086 176.870 0.026 0.000 1.076 8 L CA 1.879 56.714 54.840 -0.008 0.000 0.749 8 L CB -0.801 41.193 42.059 -0.108 0.000 0.893 8 L HN 0.182 nan 8.230 nan 0.000 0.432 9 H N -0.431 118.600 119.070 -0.064 0.000 2.387 9 H HA -0.162 4.394 4.556 0.000 0.000 0.299 9 H C 2.349 177.672 175.328 -0.009 0.000 1.090 9 H CA 1.761 57.787 56.048 -0.036 0.000 1.332 9 H CB 0.193 29.923 29.762 -0.053 0.000 1.386 9 H HN 0.333 nan 8.280 nan 0.000 0.516 10 R N 0.241 120.659 120.500 -0.137 0.000 2.073 10 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 10 R C 2.847 179.064 176.300 -0.138 0.000 1.134 10 R CA 1.849 57.851 56.100 -0.163 0.000 0.952 10 R CB 0.010 30.288 30.300 -0.037 0.000 0.850 10 R HN 0.517 nan 8.270 nan 0.000 0.433 11 Q N -0.411 119.349 119.800 -0.066 0.000 2.050 11 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 11 Q C 2.168 178.141 176.000 -0.044 0.000 0.980 11 Q CA 1.664 57.446 55.803 -0.035 0.000 0.840 11 Q CB 0.027 28.770 28.738 0.009 0.000 0.898 11 Q HN 0.207 nan 8.270 nan 0.000 0.424 12 V N 0.362 120.257 119.914 -0.031 0.000 2.307 12 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 12 V C 2.219 178.266 176.094 -0.078 0.000 1.045 12 V CA 1.839 64.136 62.300 -0.004 0.000 1.024 12 V CB -0.503 31.377 31.823 0.095 0.000 0.651 12 V HN 0.280 nan 8.190 nan 0.000 0.449 13 S N -0.695 114.885 115.700 -0.199 0.000 2.383 13 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 13 S C 2.114 176.645 174.600 -0.114 0.000 1.030 13 S CA 1.520 59.599 58.200 -0.202 0.000 1.002 13 S CB -0.317 62.650 63.200 -0.389 0.000 0.829 13 S HN 0.498 nan 8.310 nan 0.000 0.467 14 R N 0.550 120.985 120.500 -0.109 0.000 2.073 14 R HA -0.008 4.331 4.340 -0.000 0.000 0.234 14 R C 2.230 178.499 176.300 -0.051 0.000 1.134 14 R CA 1.242 57.302 56.100 -0.068 0.000 0.952 14 R CB -0.489 29.776 30.300 -0.057 0.000 0.850 14 R HN 0.364 nan 8.270 nan 0.000 0.433 15 L N -0.003 121.189 121.223 -0.052 0.000 2.083 15 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 15 L C 2.359 179.207 176.870 -0.038 0.000 1.083 15 L CA 0.836 55.648 54.840 -0.047 0.000 0.752 15 L CB -0.402 41.620 42.059 -0.061 0.000 0.899 15 L HN 0.047 nan 8.230 nan 0.000 0.433 16 V N -0.375 119.518 119.914 -0.035 0.000 2.343 16 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 16 V C 2.442 178.524 176.094 -0.020 0.000 1.051 16 V CA 1.737 64.024 62.300 -0.021 0.000 1.036 16 V CB -0.505 31.310 31.823 -0.013 0.000 0.654 16 V HN 0.497 nan 8.190 nan 0.000 0.451 17 Q N -0.589 119.194 119.800 -0.027 0.000 2.170 17 Q HA -0.221 4.119 4.340 -0.000 0.000 0.203 17 Q C 2.097 178.087 176.000 -0.017 0.000 0.976 17 Q CA 1.292 57.082 55.803 -0.021 0.000 0.858 17 Q CB -0.144 28.578 28.738 -0.026 0.000 0.907 17 Q HN 0.666 nan 8.270 nan 0.000 0.433 18 Q N 0.261 120.048 119.800 -0.021 0.000 2.466 18 Q HA -0.059 4.281 4.340 -0.000 0.000 0.210 18 Q C -0.654 175.337 176.000 -0.014 0.000 0.961 18 Q CA 0.219 56.011 55.803 -0.018 0.000 0.953 18 Q CB 0.351 29.075 28.738 -0.022 0.000 1.011 18 Q HN 0.279 nan 8.270 nan 0.000 0.516 19 E N -1.409 118.784 120.200 -0.012 0.000 2.596 19 E HA -0.165 4.185 4.350 -0.000 0.000 0.272 19 E C -0.349 176.247 176.600 -0.007 0.000 1.039 19 E CA 0.341 56.737 56.400 -0.007 0.000 0.804 19 E CB -1.655 28.042 29.700 -0.004 0.000 1.373 19 E HN 0.114 nan 8.360 nan 0.000 0.404 20 S N -0.975 114.716 115.700 -0.014 0.000 2.575 20 S HA 0.186 4.656 4.470 -0.000 0.000 0.237 20 S C 1.715 176.306 174.600 -0.015 0.000 0.975 20 S CA 0.148 58.337 58.200 -0.018 0.000 0.960 20 S CB 0.867 64.046 63.200 -0.035 0.000 0.822 20 S HN 0.537 nan 8.310 nan 0.000 0.472 21 G N 2.870 111.668 108.800 -0.002 0.000 2.469 21 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 21 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 21 G C 0.818 175.733 174.900 0.025 0.000 1.136 21 G CA 1.346 46.452 45.100 0.009 0.000 0.759 21 G HN 0.640 nan 8.290 nan 0.000 0.562 22 D N -0.812 119.613 120.400 0.042 0.000 2.363 22 D HA 0.067 4.707 4.640 -0.000 0.000 0.220 22 D C 0.892 177.224 176.300 0.053 0.000 0.994 22 D CA -0.039 54.013 54.000 0.087 0.000 0.890 22 D CB -0.303 40.561 40.800 0.107 0.000 0.906 22 D HN 0.183 nan 8.370 nan 0.000 0.530 23 C N 1.955 121.262 119.300 0.011 0.000 2.605 23 C HA 0.445 4.905 4.460 -0.000 0.000 0.404 23 C C 1.172 176.134 174.990 -0.047 0.000 1.284 23 C CA -0.873 58.138 59.018 -0.013 0.000 2.199 23 C CB 0.367 28.084 27.740 -0.038 0.000 2.647 23 C HN 0.442 nan 8.230 nan 0.000 0.604 24 T N 0.996 115.532 114.554 -0.029 0.000 2.898 24 T HA 0.472 4.822 4.350 -0.000 0.000 0.301 24 T C 0.384 174.947 174.700 -0.228 0.000 1.049 24 T CA -0.236 61.832 62.100 -0.053 0.000 1.095 24 T CB 0.785 69.683 68.868 0.051 0.000 0.976 24 T HN 0.960 nan 8.240 nan 0.000 0.539 25 G N 1.026 109.530 108.800 -0.494 0.000 2.400 25 G HA2 0.549 4.508 3.960 -0.000 0.000 0.301 25 G HA3 0.549 4.508 3.960 -0.000 0.000 0.301 25 G C -0.818 173.677 174.900 -0.675 0.000 1.154 25 G CA -0.971 43.414 45.100 -1.192 0.000 0.852 25 G HN 0.773 nan 8.290 nan 0.000 0.511 26 K N 0.400 120.525 120.400 -0.458 0.000 2.345 26 K HA 0.517 4.837 4.320 -0.000 0.000 0.255 26 K C -1.552 175.038 176.600 -0.017 0.000 0.934 26 K CA -0.717 55.498 56.287 -0.120 0.000 0.801 26 K CB 2.404 34.853 32.500 -0.086 0.000 1.137 26 K HN 0.303 nan 8.250 nan 0.000 0.424 27 L N 2.183 123.477 121.223 0.119 0.000 2.431 27 L HA 0.513 4.853 4.340 -0.000 0.000 0.266 27 L C -0.332 176.598 176.870 0.101 0.000 0.978 27 L CA 0.000 54.930 54.840 0.150 0.000 0.822 27 L CB 1.776 44.005 42.059 0.284 0.000 1.310 27 L HN 0.672 nan 8.230 nan 0.000 0.409 28 R N 2.686 123.230 120.500 0.074 0.000 2.433 28 R HA 0.408 4.747 4.340 -0.000 0.000 0.322 28 R C 0.182 176.510 176.300 0.045 0.000 0.808 28 R CA 0.728 56.860 56.100 0.053 0.000 1.046 28 R CB 1.111 31.433 30.300 0.037 0.000 1.740 28 R HN 1.023 nan 8.270 nan 0.000 0.490 29 G N 0.379 109.211 108.800 0.053 0.000 3.815 29 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.112 29 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.112 29 G C -0.625 174.303 174.900 0.047 0.000 2.124 29 G CA -0.546 44.581 45.100 0.044 0.000 0.991 29 G HN 0.146 nan 8.290 nan 0.000 0.287 30 N N 0.490 119.212 118.700 0.036 0.000 2.473 30 N HA 0.594 5.334 4.740 -0.000 0.000 0.291 30 N C 0.027 175.556 175.510 0.033 0.000 1.083 30 N CA -0.224 52.844 53.050 0.030 0.000 0.951 30 N CB 2.160 40.655 38.487 0.014 0.000 1.164 30 N HN 0.227 nan 8.380 nan 0.000 0.480 31 V N 1.273 121.209 119.914 0.037 0.000 2.614 31 V HA 0.526 4.646 4.120 -0.000 0.000 0.291 31 V C 0.385 176.450 176.094 -0.047 0.000 1.049 31 V CA -0.257 62.053 62.300 0.017 0.000 1.038 31 V CB 0.705 32.559 31.823 0.051 0.000 0.980 31 V HN 0.779 nan 8.190 nan 0.000 0.481 32 A N 4.084 126.845 122.820 -0.098 0.000 2.374 32 A HA 0.888 5.208 4.320 -0.000 0.000 0.317 32 A C -0.081 177.402 177.584 -0.169 0.000 1.094 32 A CA -0.414 51.563 52.037 -0.101 0.000 0.765 32 A CB 1.508 20.468 19.000 -0.066 0.000 1.268 32 A HN 1.239 nan 8.150 nan 0.000 0.438 33 A N 1.772 124.513 122.820 -0.132 0.000 2.328 33 A HA 0.493 4.813 4.320 -0.000 0.000 0.284 33 A C 0.239 177.763 177.584 -0.100 0.000 1.160 33 A CA -0.499 51.456 52.037 -0.137 0.000 0.818 33 A CB -0.217 18.728 19.000 -0.092 0.000 1.087 33 A HN 0.871 nan 8.150 nan 0.000 0.504 34 N N 2.170 120.810 118.700 -0.101 0.000 2.406 34 N HA 0.037 4.777 4.740 -0.000 0.000 0.265 34 N C 0.665 176.155 175.510 -0.034 0.000 1.203 34 N CA 0.152 53.168 53.050 -0.057 0.000 0.945 34 N CB 0.589 39.050 38.487 -0.043 0.000 1.165 34 N HN 0.494 nan 8.380 nan 0.000 0.485 35 K N 2.661 123.044 120.400 -0.027 0.000 2.262 35 K HA 0.011 4.330 4.320 -0.000 0.000 0.200 35 K C 1.169 177.764 176.600 -0.008 0.000 1.049 35 K CA 0.404 56.681 56.287 -0.016 0.000 0.979 35 K CB 0.161 32.651 32.500 -0.016 0.000 0.773 35 K HN 0.670 nan 8.250 nan 0.000 0.474 36 E N 0.816 121.010 120.200 -0.010 0.000 2.001 36 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 36 E C 0.237 176.835 176.600 -0.003 0.000 1.002 36 E CA 1.348 57.744 56.400 -0.007 0.000 0.819 36 E CB 0.196 29.890 29.700 -0.008 0.000 0.769 36 E HN 0.308 nan 8.360 nan 0.000 0.454 37 T N -1.387 113.165 114.554 -0.002 0.000 2.932 37 T HA 0.408 4.758 4.350 -0.000 0.000 0.289 37 T C 0.137 174.843 174.700 0.011 0.000 1.039 37 T CA -0.636 61.464 62.100 -0.001 0.000 1.024 37 T CB 1.761 70.625 68.868 -0.007 0.000 1.090 37 T HN 0.166 nan 8.240 nan 0.000 0.496 38 T N -0.672 113.891 114.554 0.015 0.000 2.862 38 T HA 0.573 4.923 4.350 -0.000 0.000 0.276 38 T C -0.353 174.379 174.700 0.054 0.000 0.974 38 T CA -0.917 61.210 62.100 0.044 0.000 0.966 38 T CB 0.564 69.461 68.868 0.049 0.000 1.072 38 T HN 0.575 nan 8.240 nan 0.000 0.538 39 F N 1.617 121.523 119.950 -0.073 0.000 2.472 39 F HA 0.320 4.846 4.527 -0.000 0.000 0.364 39 F C 1.032 176.772 175.800 -0.099 0.000 1.090 39 F CA -0.380 57.543 58.000 -0.128 0.000 1.188 39 F CB 0.375 39.202 39.000 -0.288 0.000 1.105 39 F HN 0.655 nan 8.300 nan 0.000 0.536 40 Q N 4.426 123.724 119.800 -0.837 0.000 2.064 40 Q HA 0.210 4.550 4.340 -0.000 0.000 0.213 40 Q C 0.972 176.516 176.000 -0.760 0.000 0.779 40 Q CA 0.258 55.662 55.803 -0.665 0.000 1.032 40 Q CB 1.183 29.742 28.738 -0.299 0.000 1.203 40 Q HN 1.079 nan 8.270 nan 0.000 0.457 41 G N 1.912 109.968 108.800 -1.241 0.000 2.221 41 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 41 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 41 G C 0.096 174.819 174.900 -0.295 0.000 1.041 41 G CA 0.115 44.854 45.100 -0.602 0.000 0.807 41 G HN 0.260 nan 8.290 nan 0.000 0.502 42 L N 0.557 121.624 121.223 -0.260 0.000 2.436 42 L HA 0.538 4.878 4.340 -0.000 0.000 0.265 42 L C 1.438 178.267 176.870 -0.069 0.000 1.168 42 L CA 0.224 54.985 54.840 -0.132 0.000 0.815 42 L CB 0.716 42.713 42.059 -0.104 0.000 1.109 42 L HN 0.450 nan 8.230 nan 0.000 0.462 43 T N -2.406 112.119 114.554 -0.048 0.000 2.948 43 T HA 0.374 4.724 4.350 -0.000 0.000 0.285 43 T C 1.442 176.133 174.700 -0.015 0.000 1.019 43 T CA -0.929 61.157 62.100 -0.023 0.000 1.013 43 T CB 1.545 70.401 68.868 -0.020 0.000 1.117 43 T HN 0.305 nan 8.240 nan 0.000 0.533 44 I N 0.938 121.505 120.570 -0.004 0.000 2.145 44 I HA -0.230 3.940 4.170 -0.000 0.000 0.244 44 I C 3.013 179.125 176.117 -0.008 0.000 1.075 44 I CA 2.205 63.504 61.300 -0.002 0.000 1.332 44 I CB -1.894 36.109 38.000 0.004 0.000 1.033 44 I HN 0.907 nan 8.210 nan 0.000 0.410 45 A N 0.615 123.429 122.820 -0.010 0.000 2.024 45 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 45 A C 2.012 179.585 177.584 -0.018 0.000 1.164 45 A CA 1.916 53.946 52.037 -0.013 0.000 0.643 45 A CB -0.594 18.398 19.000 -0.012 0.000 0.806 45 A HN 0.591 nan 8.150 nan 0.000 0.451 46 S N -2.943 112.742 115.700 -0.025 0.000 2.588 46 S HA 0.493 4.963 4.470 -0.000 0.000 0.245 46 S C 0.966 175.545 174.600 -0.034 0.000 1.021 46 S CA 0.706 58.887 58.200 -0.032 0.000 1.006 46 S CB -0.007 63.168 63.200 -0.042 0.000 0.830 46 S HN 1.792 nan 8.310 nan 0.000 0.468 47 G N 0.469 109.254 108.800 -0.025 0.000 2.218 47 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.216 47 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.216 47 G C 0.349 175.238 174.900 -0.019 0.000 0.994 47 G CA -0.317 44.769 45.100 -0.023 0.000 0.637 47 G HN 1.264 nan 8.290 nan 0.000 0.505 48 A N 1.026 123.835 122.820 -0.017 0.000 2.498 48 A HA 0.616 4.936 4.320 -0.000 0.000 0.239 48 A C 0.877 178.466 177.584 0.008 0.000 1.068 48 A CA 0.240 52.276 52.037 -0.002 0.000 0.766 48 A CB 0.286 19.290 19.000 0.007 0.000 1.003 48 A HN 0.397 nan 8.150 nan 0.000 0.497 49 R N 1.375 121.885 120.500 0.016 0.000 2.615 49 R HA 0.168 4.508 4.340 -0.000 0.000 0.270 49 R C 1.036 177.353 176.300 0.029 0.000 1.081 49 R CA -0.612 55.498 56.100 0.018 0.000 1.154 49 R CB 0.127 30.436 30.300 0.016 0.000 1.063 49 R HN 0.822 nan 8.270 nan 0.000 0.519 50 E N 0.843 121.059 120.200 0.025 0.000 2.118 50 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 50 E C 1.557 178.186 176.600 0.048 0.000 0.992 50 E CA 2.041 58.460 56.400 0.032 0.000 0.804 50 E CB -0.009 29.705 29.700 0.024 0.000 0.741 50 E HN 0.655 nan 8.360 nan 0.000 0.458 51 S N 0.514 116.242 115.700 0.047 0.000 2.423 51 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 51 S C 1.789 176.451 174.600 0.103 0.000 1.014 51 S CA 0.801 59.041 58.200 0.066 0.000 0.965 51 S CB -0.123 63.102 63.200 0.042 0.000 0.785 51 S HN 0.229 nan 8.310 nan 0.000 0.495 52 E N 1.506 121.759 120.200 0.088 0.000 2.047 52 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 52 E C 2.108 178.808 176.600 0.167 0.000 0.987 52 E CA 1.247 57.725 56.400 0.130 0.000 0.799 52 E CB -0.168 29.585 29.700 0.088 0.000 0.752 52 E HN 0.676 nan 8.360 nan 0.000 0.449 53 K N 1.034 121.498 120.400 0.107 0.000 2.057 53 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 53 K C 2.071 178.725 176.600 0.090 0.000 1.049 53 K CA 1.214 57.554 56.287 0.088 0.000 0.931 53 K CB -0.036 32.496 32.500 0.053 0.000 0.714 53 K HN -0.069 nan 8.250 nan 0.000 0.440 54 V N 1.123 121.095 119.914 0.096 0.000 2.287 54 V HA -0.248 3.871 4.120 -0.000 0.000 0.248 54 V C 2.110 178.274 176.094 0.117 0.000 1.053 54 V CA 2.079 64.433 62.300 0.089 0.000 1.027 54 V CB -0.718 31.158 31.823 0.088 0.000 0.646 54 V HN 0.359 nan 8.190 nan 0.000 0.447 55 F N 1.460 121.434 119.950 0.040 0.000 2.069 55 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 55 F C 2.317 178.151 175.800 0.057 0.000 1.113 55 F CA 1.729 59.758 58.000 0.047 0.000 1.214 55 F CB -0.709 38.314 39.000 0.038 0.000 0.978 55 F HN 0.070 nan 8.300 nan 0.000 0.474 56 A N -0.047 122.798 122.820 0.041 0.000 1.865 56 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 56 A C 2.126 179.666 177.584 -0.073 0.000 1.191 56 A CA 1.777 53.798 52.037 -0.028 0.000 0.623 56 A CB -0.903 18.151 19.000 0.091 0.000 0.826 56 A HN 0.526 nan 8.150 nan 0.000 0.444 57 Q N -0.589 119.197 119.800 -0.024 0.000 2.224 57 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 57 Q C 2.119 178.087 176.000 -0.054 0.000 0.970 57 Q CA 1.766 57.553 55.803 -0.026 0.000 0.865 57 Q CB -0.803 27.932 28.738 -0.004 0.000 0.922 57 Q HN 0.695 nan 8.270 nan 0.000 0.445 58 T N 0.546 115.053 114.554 -0.078 0.000 2.777 58 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 58 T C 2.066 176.758 174.700 -0.012 0.000 1.040 58 T CA 1.049 63.122 62.100 -0.045 0.000 1.141 58 T CB -0.054 68.804 68.868 -0.017 0.000 0.868 58 T HN 0.034 nan 8.240 nan 0.000 0.444 59 V N 1.501 121.313 119.914 -0.171 0.000 2.307 59 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 59 V C 2.400 178.477 176.094 -0.029 0.000 1.045 59 V CA 1.140 63.361 62.300 -0.132 0.000 1.024 59 V CB -0.694 30.941 31.823 -0.315 0.000 0.651 59 V HN 0.308 nan 8.190 nan 0.000 0.449 60 L N 1.336 122.536 121.223 -0.038 0.000 2.021 60 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 60 L C 2.752 179.611 176.870 -0.017 0.000 1.074 60 L CA 2.710 57.547 54.840 -0.005 0.000 0.760 60 L CB -0.807 41.255 42.059 0.005 0.000 0.889 60 L HN 0.552 nan 8.230 nan 0.000 0.433 61 S N -2.264 113.405 115.700 -0.051 0.000 2.399 61 S HA -0.232 4.238 4.470 -0.000 0.000 0.231 61 S C 1.997 176.518 174.600 -0.132 0.000 1.022 61 S CA 1.180 59.315 58.200 -0.108 0.000 0.983 61 S CB -0.943 62.155 63.200 -0.170 0.000 0.803 61 S HN 0.621 nan 8.310 nan 0.000 0.480 62 H N 0.967 120.009 119.070 -0.047 0.000 2.547 62 H HA 0.165 4.721 4.556 0.000 0.000 0.272 62 H C 1.750 177.054 175.328 -0.040 0.000 0.989 62 H CA 1.367 57.390 56.048 -0.041 0.000 1.214 62 H CB 0.245 29.979 29.762 -0.046 0.000 1.389 62 H HN 0.565 nan 8.280 nan 0.000 0.577 63 V N -2.074 117.873 119.914 0.053 0.000 3.319 63 V HA 0.528 4.648 4.120 -0.000 0.000 0.317 63 V C 1.027 177.121 176.094 0.000 0.000 1.411 63 V CA -0.269 62.042 62.300 0.018 0.000 1.112 63 V CB -0.393 31.429 31.823 -0.002 0.000 1.031 63 V HN 0.183 nan 8.190 nan 0.000 0.448 64 A N 2.120 124.936 122.820 -0.006 0.000 2.553 64 A HA 0.258 4.578 4.320 -0.000 0.000 0.258 64 A C 1.084 178.663 177.584 -0.010 0.000 1.069 64 A CA 0.895 52.924 52.037 -0.012 0.000 0.767 64 A CB -0.814 18.172 19.000 -0.023 0.000 0.997 64 A HN 0.876 nan 8.150 nan 0.000 0.512 65 N N 0.017 118.712 118.700 -0.009 0.000 2.776 65 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 65 N C -0.560 174.944 175.510 -0.011 0.000 1.111 65 N CA 1.166 54.211 53.050 -0.009 0.000 0.711 65 N CB -1.520 36.962 38.487 -0.009 0.000 1.065 65 N HN 0.470 nan 8.380 nan 0.000 0.556 66 V N 1.339 121.245 119.914 -0.013 0.000 2.350 66 V HA 0.311 4.431 4.120 -0.000 0.000 0.276 66 V C 0.976 177.057 176.094 -0.022 0.000 1.028 66 V CA -0.988 61.302 62.300 -0.017 0.000 0.860 66 V CB 1.681 33.493 31.823 -0.018 0.000 0.990 66 V HN 0.160 nan 8.190 nan 0.000 0.453 67 V N 6.267 126.168 119.914 -0.021 0.000 2.585 67 V HA 0.417 4.537 4.120 -0.000 0.000 0.296 67 V C -0.248 175.827 176.094 -0.031 0.000 1.035 67 V CA 0.045 62.331 62.300 -0.023 0.000 1.084 67 V CB 0.554 32.366 31.823 -0.019 0.000 0.953 67 V HN 0.639 nan 8.190 nan 0.000 0.483 68 L N 6.120 127.323 121.223 -0.035 0.000 2.295 68 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 68 L C 0.878 177.727 176.870 -0.035 0.000 1.035 68 L CA -0.407 54.406 54.840 -0.044 0.000 0.806 68 L CB 1.895 43.917 42.059 -0.063 0.000 1.214 68 L HN 0.960 nan 8.230 nan 0.000 0.426 69 T N -1.542 112.991 114.554 -0.035 0.000 2.849 69 T HA 0.092 4.442 4.350 -0.000 0.000 0.284 69 T C 0.750 175.434 174.700 -0.027 0.000 1.004 69 T CA -0.561 61.523 62.100 -0.027 0.000 1.021 69 T CB 1.329 70.181 68.868 -0.025 0.000 1.013 69 T HN 0.658 nan 8.240 nan 0.000 0.527 70 Q N 0.665 120.453 119.800 -0.020 0.000 2.234 70 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 70 Q C 1.884 177.873 176.000 -0.018 0.000 0.980 70 Q CA 2.367 58.160 55.803 -0.017 0.000 0.869 70 Q CB -0.532 28.200 28.738 -0.011 0.000 0.912 70 Q HN 0.951 nan 8.270 nan 0.000 0.436 71 E N -0.191 119.997 120.200 -0.019 0.000 2.072 71 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 71 E C 1.294 177.878 176.600 -0.026 0.000 0.982 71 E CA 1.220 57.608 56.400 -0.019 0.000 0.803 71 E CB -0.312 29.378 29.700 -0.017 0.000 0.755 71 E HN 0.350 nan 8.360 nan 0.000 0.453 72 D N 1.059 121.438 120.400 -0.035 0.000 2.087 72 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 72 D C 2.043 178.305 176.300 -0.062 0.000 0.993 72 D CA 2.046 56.015 54.000 -0.051 0.000 0.828 72 D CB -0.857 39.906 40.800 -0.062 0.000 0.968 72 D HN 0.168 nan 8.370 nan 0.000 0.448 73 T N 1.165 115.683 114.554 -0.060 0.000 2.624 73 T HA -0.282 4.068 4.350 -0.000 0.000 0.266 73 T C 1.954 176.635 174.700 -0.032 0.000 1.050 73 T CA 2.416 64.484 62.100 -0.053 0.000 1.163 73 T CB -0.501 68.348 68.868 -0.033 0.000 0.861 73 T HN 0.284 nan 8.240 nan 0.000 0.443 74 A N 0.881 123.688 122.820 -0.021 0.000 1.940 74 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 74 A C 2.234 179.812 177.584 -0.009 0.000 1.176 74 A CA 2.073 54.105 52.037 -0.009 0.000 0.631 74 A CB -0.467 18.528 19.000 -0.008 0.000 0.814 74 A HN 0.517 nan 8.150 nan 0.000 0.446 75 K N -0.285 120.102 120.400 -0.021 0.000 2.002 75 K HA -0.021 4.299 4.320 -0.000 0.000 0.209 75 K C 1.851 178.445 176.600 -0.008 0.000 1.048 75 K CA 1.458 57.735 56.287 -0.017 0.000 0.930 75 K CB -0.402 32.083 32.500 -0.025 0.000 0.714 75 K HN 0.478 nan 8.250 nan 0.000 0.438 76 L N 0.496 121.696 121.223 -0.038 0.000 2.012 76 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 76 L C 2.411 179.326 176.870 0.074 0.000 1.073 76 L CA 0.955 55.784 54.840 -0.019 0.000 0.748 76 L CB -0.510 41.435 42.059 -0.189 0.000 0.891 76 L HN 0.177 nan 8.230 nan 0.000 0.431 77 L N -0.448 120.805 121.223 0.049 0.000 2.081 77 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 77 L C 2.744 179.650 176.870 0.059 0.000 1.080 77 L CA 1.493 56.373 54.840 0.067 0.000 0.754 77 L CB -0.350 41.733 42.059 0.041 0.000 0.893 77 L HN 0.266 nan 8.230 nan 0.000 0.433 78 Q N -0.953 118.868 119.800 0.035 0.000 2.124 78 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 78 Q C 2.565 178.570 176.000 0.007 0.000 0.977 78 Q CA 1.695 57.506 55.803 0.013 0.000 0.850 78 Q CB -0.796 27.941 28.738 -0.003 0.000 0.901 78 Q HN 0.671 nan 8.270 nan 0.000 0.429 79 S N -0.542 115.194 115.700 0.060 0.000 2.348 79 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 79 S C 1.987 176.713 174.600 0.211 0.000 1.033 79 S CA 1.799 60.084 58.200 0.142 0.000 1.010 79 S CB -0.463 62.879 63.200 0.236 0.000 0.891 79 S HN 0.381 nan 8.310 nan 0.000 0.442 80 T N 1.748 116.424 114.554 0.203 0.000 2.699 80 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 80 T C 1.826 176.616 174.700 0.149 0.000 1.036 80 T CA 1.691 63.909 62.100 0.197 0.000 1.147 80 T CB -0.529 68.438 68.868 0.165 0.000 0.862 80 T HN 0.309 nan 8.240 nan 0.000 0.446 81 V N 1.050 121.016 119.914 0.086 0.000 2.346 81 V HA -0.045 4.075 4.120 -0.000 0.000 0.244 81 V C 2.414 178.515 176.094 0.011 0.000 1.037 81 V CA 1.503 63.831 62.300 0.047 0.000 1.029 81 V CB -0.443 31.396 31.823 0.026 0.000 0.663 81 V HN 0.403 nan 8.190 nan 0.000 0.454 82 K N -0.754 119.608 120.400 -0.064 0.000 2.147 82 K HA -0.203 4.116 4.320 -0.000 0.000 0.205 82 K C 1.985 178.475 176.600 -0.183 0.000 1.049 82 K CA 1.567 57.745 56.287 -0.181 0.000 0.936 82 K CB -0.089 32.211 32.500 -0.334 0.000 0.722 82 K HN 0.533 nan 8.250 nan 0.000 0.446 83 H N -0.841 118.291 119.070 0.104 0.000 2.648 83 H HA 0.071 4.627 4.556 -0.000 0.000 0.265 83 H C 0.629 176.043 175.328 0.142 0.000 0.961 83 H CA 0.767 56.917 56.048 0.169 0.000 1.185 83 H CB 0.534 30.465 29.762 0.283 0.000 1.449 83 H HN 0.349 nan 8.280 nan 0.000 0.523 84 N N -0.121 118.694 118.700 0.191 0.000 2.909 84 N HA -0.207 4.533 4.740 -0.000 0.000 0.242 84 N C -0.723 174.863 175.510 0.127 0.000 0.975 84 N CA 0.683 53.806 53.050 0.123 0.000 0.921 84 N CB -1.383 37.158 38.487 0.090 0.000 1.112 84 N HN 0.391 nan 8.380 nan 0.000 0.581 85 L N 0.078 121.419 121.223 0.197 0.000 2.455 85 L HA 0.522 4.862 4.340 -0.000 0.000 0.264 85 L C -0.851 176.126 176.870 0.179 0.000 0.968 85 L CA -0.858 54.080 54.840 0.163 0.000 0.827 85 L CB 1.457 43.602 42.059 0.142 0.000 1.317 85 L HN 0.153 nan 8.230 nan 0.000 0.407 86 N N 2.522 121.282 118.700 0.101 0.000 2.439 86 N HA 0.194 4.934 4.740 -0.000 0.000 0.249 86 N C -0.049 175.449 175.510 -0.019 0.000 1.003 86 N CA 0.005 53.099 53.050 0.074 0.000 0.942 86 N CB 0.984 39.515 38.487 0.074 0.000 1.115 86 N HN 0.663 nan 8.380 nan 0.000 0.505 87 N N 2.423 120.995 118.700 -0.213 0.000 2.325 87 N HA 0.069 4.809 4.740 -0.000 0.000 0.182 87 N C -1.124 174.032 175.510 -0.589 0.000 1.088 87 N CA 0.438 53.202 53.050 -0.476 0.000 0.879 87 N CB 0.185 38.227 38.487 -0.741 0.000 0.983 87 N HN 0.446 nan 8.380 nan 0.000 0.471 88 Y N -0.030 120.306 120.300 0.060 0.000 2.429 88 Y HA 0.401 4.951 4.550 -0.000 0.000 0.342 88 Y C -0.540 175.378 175.900 0.031 0.000 1.004 88 Y CA -1.357 56.765 58.100 0.038 0.000 1.075 88 Y CB 1.188 39.665 38.460 0.027 0.000 1.214 88 Y HN -0.110 nan 8.280 nan 0.000 0.455 89 D N 4.012 124.520 120.400 0.180 0.000 2.473 89 D HA 0.322 4.962 4.640 -0.000 0.000 0.226 89 D C -0.869 175.489 176.300 0.097 0.000 1.089 89 D CA -0.052 54.012 54.000 0.107 0.000 0.883 89 D CB 1.010 41.850 40.800 0.067 0.000 1.029 89 D HN 0.406 nan 8.370 nan 0.000 0.517 90 L N 1.782 123.057 121.223 0.087 0.000 2.295 90 L HA 0.411 4.751 4.340 -0.000 0.000 0.285 90 L C 0.684 177.574 176.870 0.032 0.000 1.035 90 L CA -0.771 54.100 54.840 0.051 0.000 0.806 90 L CB 1.736 43.819 42.059 0.040 0.000 1.214 90 L HN 0.080 nan 8.230 nan 0.000 0.426 91 R N 2.424 122.936 120.500 0.020 0.000 2.294 91 R HA 0.355 4.695 4.340 -0.000 0.000 0.319 91 R C -0.717 175.588 176.300 0.009 0.000 0.984 91 R CA -0.500 55.609 56.100 0.015 0.000 0.861 91 R CB 1.190 31.497 30.300 0.012 0.000 1.104 91 R HN 0.621 nan 8.270 nan 0.000 0.451 92 S N 3.347 119.052 115.700 0.009 0.000 2.571 92 S HA -0.039 4.431 4.470 -0.000 0.000 0.297 92 S C 0.623 175.224 174.600 0.002 0.000 1.234 92 S CA -0.347 57.856 58.200 0.005 0.000 1.120 92 S CB 1.173 64.377 63.200 0.007 0.000 0.923 92 S HN 0.570 nan 8.310 nan 0.000 0.504 93 V N 3.690 123.604 119.914 -0.001 0.000 3.444 93 V HA 0.419 4.539 4.120 -0.000 0.000 0.308 93 V C 0.809 176.901 176.094 -0.003 0.000 1.371 93 V CA 0.960 63.258 62.300 -0.002 0.000 1.141 93 V CB -0.941 30.879 31.823 -0.005 0.000 1.037 93 V HN 1.189 nan 8.190 nan 0.000 0.433 94 G N 1.333 110.131 108.800 -0.002 0.000 2.721 94 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 94 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 94 G C -0.060 174.837 174.900 -0.004 0.000 1.236 94 G CA -0.223 44.875 45.100 -0.002 0.000 0.786 94 G HN 0.712 nan 8.290 nan 0.000 0.616 95 N N -0.916 117.782 118.700 -0.003 0.000 2.869 95 N HA -0.109 4.630 4.740 -0.000 0.000 0.249 95 N C 1.756 177.263 175.510 -0.005 0.000 1.104 95 N CA 2.597 55.645 53.050 -0.004 0.000 0.760 95 N CB -1.331 37.153 38.487 -0.005 0.000 1.108 95 N HN 2.733 nan 8.380 nan 0.000 0.555 96 G N -0.684 108.114 108.800 -0.004 0.000 2.189 96 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.267 96 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.267 96 G C 0.164 175.059 174.900 -0.008 0.000 0.975 96 G CA 0.796 45.893 45.100 -0.005 0.000 0.644 96 G HN 0.661 nan 8.290 nan 0.000 0.537 97 N N -0.328 118.366 118.700 -0.009 0.000 2.379 97 N HA 0.652 5.392 4.740 -0.000 0.000 0.260 97 N C -0.065 175.437 175.510 -0.012 0.000 1.254 97 N CA 0.285 53.327 53.050 -0.013 0.000 0.958 97 N CB 0.719 39.198 38.487 -0.013 0.000 1.208 97 N HN 0.231 nan 8.380 nan 0.000 0.532 98 S N -0.445 115.245 115.700 -0.017 0.000 2.588 98 S HA 0.449 4.919 4.470 -0.000 0.000 0.269 98 S C -1.424 173.164 174.600 -0.019 0.000 1.157 98 S CA -0.709 57.481 58.200 -0.015 0.000 0.824 98 S CB 1.857 65.046 63.200 -0.018 0.000 1.126 98 S HN 0.194 nan 8.310 nan 0.000 0.464 99 V N 2.036 121.942 119.914 -0.012 0.000 2.656 99 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 99 V C -0.945 175.146 176.094 -0.005 0.000 1.051 99 V CA -0.728 61.565 62.300 -0.012 0.000 0.893 99 V CB 1.687 33.507 31.823 -0.007 0.000 0.999 99 V HN 0.732 nan 8.190 nan 0.000 0.426 100 L N 6.021 127.239 121.223 -0.009 0.000 2.278 100 L HA 0.389 4.729 4.340 -0.000 0.000 0.287 100 L C 0.821 177.707 176.870 0.027 0.000 1.072 100 L CA 0.533 55.381 54.840 0.013 0.000 0.819 100 L CB 1.382 43.441 42.059 -0.001 0.000 1.176 100 L HN 0.624 nan 8.230 nan 0.000 0.435 101 V N 1.297 121.235 119.914 0.040 0.000 3.431 101 V HA 0.479 4.599 4.120 -0.000 0.000 0.253 101 V C 0.516 176.633 176.094 0.039 0.000 1.184 101 V CA 0.856 63.174 62.300 0.031 0.000 1.104 101 V CB -0.413 31.424 31.823 0.024 0.000 0.799 101 V HN 0.860 nan 8.190 nan 0.000 0.462 102 S N -0.746 114.991 115.700 0.062 0.000 2.595 102 S HA 0.681 5.151 4.470 -0.000 0.000 0.270 102 S C -1.248 173.401 174.600 0.082 0.000 1.145 102 S CA -0.880 57.354 58.200 0.057 0.000 0.825 102 S CB 1.450 64.671 63.200 0.035 0.000 1.107 102 S HN 0.278 nan 8.310 nan 0.000 0.461 103 L N 1.065 122.321 121.223 0.056 0.000 2.352 103 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 103 L C 1.221 178.086 176.870 -0.007 0.000 1.034 103 L CA -1.054 53.802 54.840 0.025 0.000 0.806 103 L CB 1.217 43.288 42.059 0.020 0.000 1.244 103 L HN 0.790 nan 8.230 nan 0.000 0.447 104 R N 0.030 120.500 120.500 -0.051 0.000 2.397 104 R HA 0.165 4.505 4.340 -0.000 0.000 0.241 104 R C 0.019 176.301 176.300 -0.030 0.000 0.914 104 R CA 0.046 56.127 56.100 -0.033 0.000 1.071 104 R CB 0.607 30.886 30.300 -0.035 0.000 1.116 104 R HN 0.750 nan 8.270 nan 0.000 0.524 105 S N -0.979 114.709 115.700 -0.021 0.000 2.705 105 S HA 0.266 4.736 4.470 -0.000 0.000 0.280 105 S C -0.719 173.896 174.600 0.025 0.000 1.174 105 S CA -0.941 57.256 58.200 -0.005 0.000 0.823 105 S CB 1.960 65.156 63.200 -0.007 0.000 1.162 105 S HN -0.105 nan 8.310 nan 0.000 0.487 106 D N 1.075 121.493 120.400 0.031 0.000 2.460 106 D HA 0.307 4.947 4.640 -0.000 0.000 0.229 106 D C -0.297 176.062 176.300 0.099 0.000 1.170 106 D CA 0.259 54.291 54.000 0.054 0.000 0.827 106 D CB 0.262 41.083 40.800 0.035 0.000 0.973 106 D HN 0.445 nan 8.370 nan 0.000 0.496 107 Q N 0.332 120.221 119.800 0.149 0.000 2.423 107 Q HA 0.633 4.973 4.340 -0.000 0.000 0.278 107 Q C -0.742 175.421 176.000 0.271 0.000 1.097 107 Q CA -0.641 55.307 55.803 0.242 0.000 0.809 107 Q CB 3.403 32.325 28.738 0.306 0.000 1.391 107 Q HN 0.018 nan 8.270 nan 0.000 0.428 108 M N 1.543 121.288 119.600 0.242 0.000 2.284 108 M HA 0.278 4.758 4.480 -0.000 0.000 0.281 108 M C -1.060 175.314 176.300 0.124 0.000 1.083 108 M CA -0.455 54.928 55.300 0.139 0.000 0.965 108 M CB 2.180 34.918 32.600 0.230 0.000 1.717 108 M HN 0.803 nan 8.290 nan 0.000 0.479 109 T N 1.397 115.883 114.554 -0.113 0.000 2.898 109 T HA 0.291 4.641 4.350 -0.000 0.000 0.301 109 T C 1.167 175.914 174.700 0.078 0.000 1.049 109 T CA -0.659 61.397 62.100 -0.073 0.000 1.095 109 T CB 0.817 69.595 68.868 -0.150 0.000 0.976 109 T HN 0.755 nan 8.240 nan 0.000 0.539 110 L N 1.631 122.871 121.223 0.029 0.000 2.083 110 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 110 L C 3.240 180.162 176.870 0.087 0.000 1.083 110 L CA 1.547 56.430 54.840 0.071 0.000 0.752 110 L CB -0.691 41.349 42.059 -0.031 0.000 0.899 110 L HN 0.840 nan 8.230 nan 0.000 0.433 111 Q N -0.446 119.386 119.800 0.053 0.000 2.096 111 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 111 Q C 1.302 177.338 176.000 0.060 0.000 0.982 111 Q CA 1.848 57.681 55.803 0.051 0.000 0.850 111 Q CB -0.484 28.282 28.738 0.048 0.000 0.901 111 Q HN 0.419 nan 8.270 nan 0.000 0.422 112 D N 1.342 121.784 120.400 0.070 0.000 2.144 112 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 112 D C 1.964 178.304 176.300 0.066 0.000 0.978 112 D CA 1.439 55.478 54.000 0.065 0.000 0.833 112 D CB -0.214 40.660 40.800 0.122 0.000 0.961 112 D HN 0.404 nan 8.370 nan 0.000 0.470 113 A N 0.878 123.776 122.820 0.130 0.000 1.933 113 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 113 A C 2.049 179.688 177.584 0.093 0.000 1.175 113 A CA 1.599 53.709 52.037 0.121 0.000 0.628 113 A CB -0.458 18.710 19.000 0.280 0.000 0.814 113 A HN 0.153 nan 8.150 nan 0.000 0.444 114 K N -0.034 120.431 120.400 0.108 0.000 2.026 114 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 114 K C 1.857 178.510 176.600 0.089 0.000 1.048 114 K CA 1.793 58.153 56.287 0.121 0.000 0.929 114 K CB -0.380 32.172 32.500 0.086 0.000 0.713 114 K HN 0.235 nan 8.250 nan 0.000 0.439 115 V N 2.081 122.018 119.914 0.038 0.000 2.252 115 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 115 V C 2.455 178.532 176.094 -0.028 0.000 1.056 115 V CA 1.893 64.191 62.300 -0.003 0.000 1.022 115 V CB -0.457 31.346 31.823 -0.034 0.000 0.641 115 V HN 0.330 nan 8.190 nan 0.000 0.445 116 L N -0.963 120.236 121.223 -0.040 0.000 2.056 116 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 116 L C 2.381 179.227 176.870 -0.040 0.000 1.078 116 L CA 1.318 56.123 54.840 -0.059 0.000 0.749 116 L CB -0.453 41.564 42.059 -0.071 0.000 0.901 116 L HN 0.294 nan 8.230 nan 0.000 0.433 117 L N -0.631 120.584 121.223 -0.012 0.000 2.201 117 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 117 L C 2.341 179.150 176.870 -0.103 0.000 1.105 117 L CA 1.096 55.920 54.840 -0.026 0.000 0.775 117 L CB -0.338 41.754 42.059 0.054 0.000 0.913 117 L HN 0.305 nan 8.230 nan 0.000 0.440 118 E N -0.051 120.097 120.200 -0.087 0.000 2.158 118 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 118 E C 2.328 178.856 176.600 -0.121 0.000 0.982 118 E CA 0.796 57.092 56.400 -0.175 0.000 0.823 118 E CB -0.020 29.624 29.700 -0.095 0.000 0.766 118 E HN 0.451 nan 8.360 nan 0.000 0.468 119 A N 1.476 124.249 122.820 -0.079 0.000 1.908 119 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 119 A C 2.372 179.918 177.584 -0.063 0.000 1.181 119 A CA 1.821 53.819 52.037 -0.064 0.000 0.627 119 A CB -0.660 18.306 19.000 -0.057 0.000 0.818 119 A HN 0.308 nan 8.150 nan 0.000 0.445 120 A N -0.707 122.074 122.820 -0.065 0.000 1.969 120 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 120 A C 2.171 179.716 177.584 -0.065 0.000 1.169 120 A CA 1.414 53.421 52.037 -0.048 0.000 0.635 120 A CB -0.475 18.508 19.000 -0.028 0.000 0.810 120 A HN 0.470 nan 8.150 nan 0.000 0.445 121 L N -1.517 119.638 121.223 -0.113 0.000 2.072 121 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 121 L C 2.717 179.534 176.870 -0.088 0.000 1.079 121 L CA 1.358 56.124 54.840 -0.125 0.000 0.752 121 L CB -0.393 41.532 42.059 -0.224 0.000 0.906 121 L HN 0.386 nan 8.230 nan 0.000 0.436 122 R N -0.074 120.373 120.500 -0.087 0.000 2.115 122 R HA -0.297 4.043 4.340 -0.000 0.000 0.239 122 R C 2.381 178.655 176.300 -0.044 0.000 1.133 122 R CA 2.314 58.378 56.100 -0.061 0.000 0.935 122 R CB -0.309 29.958 30.300 -0.055 0.000 0.853 122 R HN 0.311 nan 8.270 nan 0.000 0.433 123 Q N 0.149 119.925 119.800 -0.041 0.000 2.061 123 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 123 Q C 1.931 177.916 176.000 -0.025 0.000 0.984 123 Q CA 2.002 57.788 55.803 -0.029 0.000 0.846 123 Q CB -0.014 28.710 28.738 -0.024 0.000 0.902 123 Q HN 0.410 nan 8.270 nan 0.000 0.421 124 E N 0.022 120.205 120.200 -0.028 0.000 2.086 124 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 124 E C 0.693 177.279 176.600 -0.022 0.000 1.012 124 E CA 1.244 57.630 56.400 -0.023 0.000 0.812 124 E CB 0.021 29.705 29.700 -0.027 0.000 0.743 124 E HN 0.403 nan 8.360 nan 0.000 0.453 125 S N 0.000 115.683 115.700 -0.029 0.000 2.498 125 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 125 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 125 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517