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 2e4l_1_A DATA FIRST_RESID 4 DATA SEQUENCE LKLIHIFTDG SCLGNPGPGG YGIVMNYKGH TKEMSDGFSL TTNNRMELLA DATA SEQUENCE PIVALEALKE PCKIILTSDS QYMRQGIMTW IHGWKKKGWM TSNRTPVKNV DATA SEQUENCE DLWKRLDKAA QLHQIDWRWV KGHAGHAENE RCDQLARAAA EANPTQIDTG DATA SEQUENCE YQAES 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.881 176.870 0.018 0.000 1.165 4 L CA 0.000 54.844 54.840 0.006 0.000 0.813 4 L CB 0.000 42.059 42.059 0.001 0.000 0.961 5 K N 1.980 122.389 120.400 0.015 0.000 2.469 5 K HA 0.325 4.640 4.320 -0.008 0.000 0.274 5 K C -0.193 176.433 176.600 0.044 0.000 0.983 5 K CA -0.476 55.849 56.287 0.064 0.000 0.974 5 K CB 0.896 33.353 32.500 -0.071 0.000 0.913 5 K HN 0.322 nan 8.250 nan 0.000 0.493 6 L N 4.860 126.159 121.223 0.126 0.000 2.260 6 L HA 0.269 4.604 4.340 -0.008 0.000 0.289 6 L C -0.913 176.007 176.870 0.083 0.000 1.057 6 L CA -0.052 54.803 54.840 0.026 0.000 0.811 6 L CB 0.367 42.430 42.059 0.006 0.000 1.184 6 L HN 0.412 nan 8.230 nan 0.000 0.429 7 I N 4.597 125.122 120.570 -0.074 0.000 2.433 7 I HA 0.319 4.484 4.170 -0.008 0.000 0.292 7 I C -0.187 175.813 176.117 -0.195 0.000 1.001 7 I CA -0.507 60.772 61.300 -0.035 0.000 1.119 7 I CB 1.358 39.299 38.000 -0.099 0.000 1.289 7 I HN 0.549 nan 8.210 nan 0.000 0.438 8 H N 6.444 125.477 119.070 -0.061 0.000 2.594 8 H HA 0.526 5.077 4.556 -0.008 0.000 0.304 8 H C -0.407 174.776 175.328 -0.241 0.000 1.068 8 H CA -0.346 55.581 56.048 -0.202 0.000 1.308 8 H CB 2.230 31.940 29.762 -0.086 0.000 1.409 8 H HN 0.417 nan 8.280 nan 0.000 0.460 9 I N 4.191 124.543 120.570 -0.362 0.000 2.441 9 I HA 0.241 4.406 4.170 -0.008 0.000 0.295 9 I C -0.726 175.039 176.117 -0.587 0.000 0.994 9 I CA -0.629 60.503 61.300 -0.280 0.000 1.144 9 I CB 1.232 39.088 38.000 -0.239 0.000 1.314 9 I HN 0.287 nan 8.210 nan 0.000 0.445 10 F N 2.856 122.788 119.950 -0.029 0.000 2.540 10 F HA 0.604 5.126 4.527 -0.008 0.000 0.317 10 F C 0.356 176.165 175.800 0.015 0.000 1.104 10 F CA -0.642 57.350 58.000 -0.013 0.000 0.913 10 F CB 2.285 41.287 39.000 0.004 0.000 1.170 10 F HN 0.375 nan 8.300 nan 0.000 0.450 11 T N -1.002 113.654 114.554 0.169 0.000 2.896 11 T HA 0.750 5.095 4.350 -0.008 0.000 0.297 11 T C -1.778 173.015 174.700 0.154 0.000 1.108 11 T CA -0.699 61.489 62.100 0.146 0.000 1.004 11 T CB 2.595 71.518 68.868 0.091 0.000 1.159 11 T HN 0.589 nan 8.240 nan 0.000 0.499 12 D N -1.008 119.491 120.400 0.165 0.000 2.706 12 D HA 0.584 5.219 4.640 -0.008 0.000 0.225 12 D C -0.519 175.886 176.300 0.176 0.000 1.241 12 D CA -0.252 53.840 54.000 0.153 0.000 0.784 12 D CB 1.726 42.609 40.800 0.138 0.000 1.521 12 D HN 0.996 nan 8.370 nan 0.000 0.461 13 G N 0.455 109.346 108.800 0.151 0.000 2.453 13 G HA2 0.602 4.557 3.960 -0.008 0.000 0.323 13 G HA3 0.602 4.557 3.960 -0.008 0.000 0.323 13 G C -1.239 173.728 174.900 0.112 0.000 1.198 13 G CA -0.580 44.613 45.100 0.154 0.000 0.959 13 G HN 0.367 nan 8.290 nan 0.000 0.482 14 S N -1.238 114.521 115.700 0.098 0.000 2.541 14 S HA 0.611 5.076 4.470 -0.008 0.000 0.271 14 S C -1.456 173.173 174.600 0.048 0.000 1.133 14 S CA -0.556 57.684 58.200 0.067 0.000 0.876 14 S CB 1.526 64.764 63.200 0.063 0.000 1.105 14 S HN 1.132 nan 8.310 nan 0.000 0.470 15 C N 5.412 124.728 119.300 0.027 0.000 2.608 15 C HA 0.554 5.009 4.460 -0.008 0.000 0.325 15 C C -1.051 173.941 174.990 0.002 0.000 1.147 15 C CA -0.748 58.274 59.018 0.006 0.000 1.359 15 C CB 0.058 27.785 27.740 -0.022 0.000 1.912 15 C HN 0.891 nan 8.230 nan 0.000 0.466 16 L N 7.032 128.254 121.223 -0.000 0.000 2.401 16 L HA 0.554 4.889 4.340 -0.008 0.000 0.283 16 L C 0.983 177.848 176.870 -0.009 0.000 1.151 16 L CA 0.929 55.769 54.840 -0.000 0.000 0.942 16 L CB -0.566 41.493 42.059 0.000 0.000 1.283 16 L HN 1.140 nan 8.230 nan 0.000 0.442 17 G N 2.540 111.335 108.800 -0.009 0.000 2.497 17 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.686 17 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.686 17 G C -1.140 173.743 174.900 -0.028 0.000 1.288 17 G CA -0.888 44.203 45.100 -0.015 0.000 0.899 17 G HN 0.570 nan 8.290 nan 0.000 0.608 18 N N 1.224 119.911 118.700 -0.020 0.000 2.675 18 N HA 0.578 5.313 4.740 -0.008 0.000 0.254 18 N C -1.725 173.784 175.510 -0.002 0.000 1.224 18 N CA -0.765 52.270 53.050 -0.024 0.000 0.777 18 N CB 1.605 40.088 38.487 -0.008 0.000 1.256 18 N HN 0.687 nan 8.380 nan 0.000 0.531 19 P HA 0.795 nan 4.420 nan 0.000 0.281 19 P C -0.220 177.026 177.300 -0.089 0.000 1.281 19 P CA -0.445 62.582 63.100 -0.121 0.000 0.811 19 P CB 1.844 33.417 31.700 -0.212 0.000 1.154 20 G N -0.641 108.088 108.800 -0.119 0.000 2.430 20 G HA2 0.425 4.380 3.960 -0.008 0.000 0.300 20 G HA3 0.425 4.380 3.960 -0.008 0.000 0.300 20 G C -3.328 171.538 174.900 -0.057 0.000 1.330 20 G CA -0.881 44.182 45.100 -0.062 0.000 0.813 20 G HN 0.435 nan 8.290 nan 0.000 0.487 21 P HA 0.396 nan 4.420 nan 0.000 0.268 21 P C 0.135 177.443 177.300 0.014 0.000 1.204 21 P CA 0.421 63.523 63.100 0.003 0.000 0.768 21 P CB 1.529 33.230 31.700 0.001 0.000 0.842 22 G N 1.038 109.872 108.800 0.057 0.000 2.680 22 G HA2 0.749 4.704 3.960 -0.008 0.000 0.290 22 G HA3 0.749 4.704 3.960 -0.008 0.000 0.290 22 G C -1.054 173.927 174.900 0.135 0.000 1.355 22 G CA -0.879 44.267 45.100 0.078 0.000 0.903 22 G HN 0.672 nan 8.290 nan 0.000 0.474 23 G N -1.626 107.247 108.800 0.122 0.000 2.682 23 G HA2 0.736 4.691 3.960 -0.008 0.000 0.290 23 G HA3 0.736 4.691 3.960 -0.008 0.000 0.290 23 G C -1.653 173.345 174.900 0.163 0.000 1.425 23 G CA -0.596 44.570 45.100 0.110 0.000 0.807 23 G HN 1.313 nan 8.290 nan 0.000 0.482 24 Y N -1.637 118.747 120.300 0.141 0.000 2.576 24 Y HA 0.849 5.394 4.550 -0.008 0.000 0.346 24 Y C 0.075 176.028 175.900 0.089 0.000 1.018 24 Y CA -1.290 56.876 58.100 0.110 0.000 1.050 24 Y CB 2.001 40.531 38.460 0.118 0.000 1.280 24 Y HN 0.853 nan 8.280 nan 0.000 0.474 25 G N 2.191 111.174 108.800 0.305 0.000 2.591 25 G HA2 0.702 4.657 3.960 -0.008 0.000 0.306 25 G HA3 0.702 4.657 3.960 -0.008 0.000 0.306 25 G C -1.929 173.128 174.900 0.261 0.000 1.334 25 G CA -0.992 44.237 45.100 0.215 0.000 0.981 25 G HN 0.739 nan 8.290 nan 0.000 0.491 26 I N 1.063 121.769 120.570 0.227 0.000 2.619 26 I HA 0.441 4.606 4.170 -0.008 0.000 0.292 26 I C -0.771 175.441 176.117 0.157 0.000 1.100 26 I CA -1.050 60.366 61.300 0.193 0.000 1.043 26 I CB 2.757 40.868 38.000 0.184 0.000 1.239 26 I HN 0.173 nan 8.210 nan 0.000 0.420 27 V N 6.505 126.531 119.914 0.187 0.000 2.588 27 V HA 0.549 4.664 4.120 -0.008 0.000 0.304 27 V C -0.367 175.877 176.094 0.250 0.000 1.042 27 V CA -0.468 61.935 62.300 0.170 0.000 0.877 27 V CB 2.011 33.891 31.823 0.094 0.000 0.996 27 V HN 0.623 nan 8.190 nan 0.000 0.425 28 M N 4.652 124.360 119.600 0.179 0.000 2.326 28 M HA 0.562 5.037 4.480 -0.008 0.000 0.306 28 M C -1.101 175.312 176.300 0.189 0.000 1.054 28 M CA -0.538 54.867 55.300 0.175 0.000 0.922 28 M CB 2.136 34.793 32.600 0.095 0.000 1.632 28 M HN 0.485 nan 8.290 nan 0.000 0.436 29 N N 2.291 121.134 118.700 0.238 0.000 2.342 29 N HA 0.460 5.195 4.740 -0.008 0.000 0.293 29 N C -1.919 173.768 175.510 0.295 0.000 1.026 29 N CA -0.318 52.864 53.050 0.220 0.000 0.857 29 N CB 2.030 40.618 38.487 0.169 0.000 1.256 29 N HN 0.586 nan 8.380 nan 0.000 0.484 30 Y N 2.994 123.377 120.300 0.138 0.000 2.322 30 Y HA 0.302 4.847 4.550 -0.008 0.000 0.324 30 Y C 0.484 176.469 175.900 0.141 0.000 1.027 30 Y CA -0.540 57.643 58.100 0.138 0.000 1.179 30 Y CB 0.379 38.913 38.460 0.122 0.000 1.136 30 Y HN 0.578 nan 8.280 nan 0.000 0.449 31 K N 2.422 122.579 120.400 -0.405 0.000 1.779 31 K HA -0.275 4.040 4.320 -0.008 0.000 0.128 31 K C 0.994 177.416 176.600 -0.297 0.000 1.288 31 K CA 1.691 57.727 56.287 -0.417 0.000 0.398 31 K CB -1.501 30.618 32.500 -0.634 0.000 0.609 31 K HN 0.888 nan 8.250 nan 0.000 0.874 32 G N 1.852 110.384 108.800 -0.447 0.000 2.920 32 G HA2 -0.013 3.942 3.960 -0.008 0.000 0.208 32 G HA3 -0.013 3.942 3.960 -0.008 0.000 0.208 32 G C 0.271 174.955 174.900 -0.361 0.000 1.159 32 G CA 0.293 45.160 45.100 -0.389 0.000 0.784 32 G HN 0.336 nan 8.290 nan 0.000 0.535 33 H N -0.171 118.877 119.070 -0.036 0.000 2.496 33 H HA 0.524 5.075 4.556 -0.008 0.000 0.342 33 H C -0.572 174.785 175.328 0.047 0.000 1.170 33 H CA 0.057 56.118 56.048 0.022 0.000 1.274 33 H CB 1.592 31.397 29.762 0.071 0.000 1.538 33 H HN -0.095 nan 8.280 nan 0.000 0.542 34 T N 1.688 116.349 114.554 0.178 0.000 2.952 34 T HA 0.282 4.627 4.350 -0.008 0.000 0.305 34 T C -0.397 174.365 174.700 0.104 0.000 1.064 34 T CA -0.927 61.242 62.100 0.116 0.000 1.008 34 T CB 2.251 71.152 68.868 0.055 0.000 1.078 34 T HN 0.453 nan 8.240 nan 0.000 0.459 35 K N 2.471 122.929 120.400 0.097 0.000 2.397 35 K HA 0.473 4.788 4.320 -0.008 0.000 0.253 35 K C -1.007 175.636 176.600 0.071 0.000 0.932 35 K CA -0.571 55.760 56.287 0.073 0.000 0.795 35 K CB 1.605 34.146 32.500 0.068 0.000 1.159 35 K HN 0.606 nan 8.250 nan 0.000 0.424 36 E N 4.053 124.288 120.200 0.057 0.000 2.191 36 E HA 0.427 4.772 4.350 -0.008 0.000 0.274 36 E C -0.754 175.884 176.600 0.065 0.000 0.948 36 E CA -0.732 55.704 56.400 0.059 0.000 0.802 36 E CB 2.060 31.783 29.700 0.038 0.000 1.137 36 E HN 0.448 nan 8.360 nan 0.000 0.397 37 M N 1.307 120.962 119.600 0.091 0.000 2.484 37 M HA 0.394 4.869 4.480 -0.008 0.000 0.289 37 M C -1.005 175.359 176.300 0.107 0.000 1.206 37 M CA -0.704 54.661 55.300 0.109 0.000 0.892 37 M CB 2.470 35.168 32.600 0.164 0.000 1.712 37 M HN 0.607 nan 8.290 nan 0.000 0.462 38 S N 0.245 115.945 115.700 0.001 0.000 2.565 38 S HA 0.880 5.345 4.470 -0.008 0.000 0.269 38 S C -1.829 172.502 174.600 -0.449 0.000 1.153 38 S CA -0.778 57.287 58.200 -0.225 0.000 0.835 38 S CB 2.830 65.944 63.200 -0.143 0.000 1.122 38 S HN 0.766 nan 8.310 nan 0.000 0.462 39 D N -1.228 118.666 120.400 -0.844 0.000 2.653 39 D HA 0.698 5.333 4.640 -0.008 0.000 0.258 39 D C -0.650 175.338 176.300 -0.521 0.000 1.252 39 D CA 0.102 53.749 54.000 -0.588 0.000 0.777 39 D CB 1.762 42.295 40.800 -0.446 0.000 1.339 39 D HN 0.994 nan 8.370 nan 0.000 0.422 40 G N -0.044 108.441 108.800 -0.525 0.000 2.574 40 G HA2 0.696 4.651 3.960 -0.008 0.000 0.299 40 G HA3 0.696 4.651 3.960 -0.008 0.000 0.299 40 G C -1.575 172.913 174.900 -0.687 0.000 1.298 40 G CA -0.513 44.372 45.100 -0.359 0.000 0.952 40 G HN 0.196 nan 8.290 nan 0.000 0.477 41 F N -0.249 119.682 119.950 -0.032 0.000 2.588 41 F HA 0.368 4.891 4.527 -0.007 0.000 0.310 41 F C 1.410 177.194 175.800 -0.026 0.000 1.082 41 F CA -0.626 57.365 58.000 -0.014 0.000 0.929 41 F CB 2.577 41.579 39.000 0.004 0.000 1.254 41 F HN 0.515 nan 8.300 nan 0.000 0.455 42 S N 1.072 116.845 115.700 0.121 0.000 2.406 42 S HA 0.066 4.531 4.470 -0.008 0.000 0.228 42 S C 0.080 174.709 174.600 0.049 0.000 1.020 42 S CA 0.630 58.866 58.200 0.060 0.000 0.965 42 S CB 0.065 63.293 63.200 0.047 0.000 0.798 42 S HN 0.472 nan 8.310 nan 0.000 0.488 43 L N 0.422 121.678 121.223 0.055 0.000 2.541 43 L HA 0.677 5.012 4.340 -0.008 0.000 0.266 43 L C -0.576 176.156 176.870 -0.230 0.000 0.966 43 L CA 0.359 55.170 54.840 -0.049 0.000 0.871 43 L CB 1.828 43.905 42.059 0.030 0.000 1.232 43 L HN 0.225 nan 8.230 nan 0.000 0.408 44 T N 1.327 115.649 114.554 -0.386 0.000 2.637 44 T HA 0.771 5.116 4.350 -0.008 0.000 0.303 44 T C -1.069 173.338 174.700 -0.489 0.000 1.288 44 T CA 0.391 62.158 62.100 -0.555 0.000 1.040 44 T CB 1.372 70.096 68.868 -0.239 0.000 1.644 44 T HN 0.736 nan 8.240 nan 0.000 0.480 45 T N -0.539 113.819 114.554 -0.327 0.000 2.916 45 T HA 0.443 4.788 4.350 -0.008 0.000 0.292 45 T C 0.821 175.453 174.700 -0.113 0.000 1.064 45 T CA -0.479 61.505 62.100 -0.194 0.000 1.011 45 T CB 1.561 70.344 68.868 -0.141 0.000 1.152 45 T HN 0.558 nan 8.240 nan 0.000 0.510 46 N N 0.935 119.586 118.700 -0.080 0.000 2.166 46 N HA -0.132 4.603 4.740 -0.008 0.000 0.186 46 N C 1.563 177.039 175.510 -0.057 0.000 1.019 46 N CA 2.043 55.067 53.050 -0.044 0.000 0.856 46 N CB -0.421 38.050 38.487 -0.028 0.000 0.993 46 N HN 0.690 nan 8.380 nan 0.000 0.426 47 N N -0.657 117.963 118.700 -0.133 0.000 2.142 47 N HA -0.040 4.695 4.740 -0.008 0.000 0.186 47 N C 1.666 177.130 175.510 -0.078 0.000 1.023 47 N CA 0.571 53.496 53.050 -0.209 0.000 0.852 47 N CB 0.028 38.152 38.487 -0.606 0.000 0.998 47 N HN 0.239 nan 8.380 nan 0.000 0.424 48 R N 0.316 120.761 120.500 -0.091 0.000 2.073 48 R HA -0.027 4.308 4.340 -0.008 0.000 0.234 48 R C 2.052 178.294 176.300 -0.096 0.000 1.134 48 R CA 1.111 57.150 56.100 -0.102 0.000 0.952 48 R CB -0.134 30.098 30.300 -0.113 0.000 0.850 48 R HN 0.255 nan 8.270 nan 0.000 0.433 49 M N 0.592 120.161 119.600 -0.052 0.000 2.175 49 M HA -0.121 4.354 4.480 -0.008 0.000 0.264 49 M C 1.788 178.117 176.300 0.048 0.000 1.063 49 M CA 1.576 56.894 55.300 0.029 0.000 1.119 49 M CB -0.713 31.945 32.600 0.097 0.000 1.377 49 M HN 0.172 nan 8.290 nan 0.000 0.415 50 E N 0.210 120.440 120.200 0.050 0.000 2.153 50 E HA -0.128 4.217 4.350 -0.008 0.000 0.194 50 E C 2.132 178.769 176.600 0.061 0.000 0.988 50 E CA 0.893 57.347 56.400 0.090 0.000 0.811 50 E CB -0.088 29.694 29.700 0.137 0.000 0.746 50 E HN 0.477 nan 8.360 nan 0.000 0.466 51 L N 0.180 121.393 121.223 -0.017 0.000 2.162 51 L HA -0.078 4.257 4.340 -0.008 0.000 0.205 51 L C 2.395 179.203 176.870 -0.103 0.000 1.086 51 L CA 0.165 54.948 54.840 -0.095 0.000 0.778 51 L CB -0.184 41.710 42.059 -0.276 0.000 0.928 51 L HN 0.169 nan 8.230 nan 0.000 0.446 52 L N 0.425 121.562 121.223 -0.143 0.000 2.156 52 L HA -0.028 4.307 4.340 -0.008 0.000 0.208 52 L C 2.589 179.236 176.870 -0.371 0.000 1.095 52 L CA 1.675 56.381 54.840 -0.223 0.000 0.770 52 L CB -0.655 41.261 42.059 -0.239 0.000 0.914 52 L HN 0.118 nan 8.230 nan 0.000 0.439 53 A N 1.081 123.700 122.820 -0.334 0.000 1.859 53 A HA -0.131 4.184 4.320 -0.008 0.000 0.217 53 A C 0.018 177.497 177.584 -0.176 0.000 1.198 53 A CA 2.120 53.950 52.037 -0.346 0.000 0.629 53 A CB -2.216 16.759 19.000 -0.042 0.000 0.830 53 A HN 0.493 nan 8.150 nan 0.000 0.446 54 P HA -0.098 nan 4.420 nan 0.000 0.219 54 P C 1.553 178.846 177.300 -0.011 0.000 1.150 54 P CA 1.019 64.123 63.100 0.008 0.000 0.814 54 P CB -0.181 31.612 31.700 0.155 0.000 0.787 55 I N -0.389 120.163 120.570 -0.030 0.000 2.127 55 I HA -0.221 3.944 4.170 -0.008 0.000 0.241 55 I C 2.584 178.668 176.117 -0.056 0.000 1.075 55 I CA 1.432 62.718 61.300 -0.024 0.000 1.334 55 I CB -0.864 37.109 38.000 -0.046 0.000 1.040 55 I HN -0.196 nan 8.210 nan 0.000 0.405 56 V N 0.858 120.692 119.914 -0.134 0.000 2.343 56 V HA -0.303 3.812 4.120 -0.008 0.000 0.247 56 V C 2.672 178.733 176.094 -0.055 0.000 1.051 56 V CA 1.970 64.210 62.300 -0.100 0.000 1.036 56 V CB -1.035 30.672 31.823 -0.194 0.000 0.654 56 V HN 0.514 nan 8.190 nan 0.000 0.451 57 A N -0.153 122.624 122.820 -0.073 0.000 1.883 57 A HA -0.187 4.128 4.320 -0.008 0.000 0.217 57 A C 2.205 179.740 177.584 -0.082 0.000 1.186 57 A CA 1.995 53.999 52.037 -0.055 0.000 0.624 57 A CB -0.560 18.404 19.000 -0.061 0.000 0.822 57 A HN 0.511 nan 8.150 nan 0.000 0.444 58 L N -0.983 120.188 121.223 -0.087 0.000 2.093 58 L HA -0.153 4.182 4.340 -0.008 0.000 0.208 58 L C 2.464 179.325 176.870 -0.015 0.000 1.085 58 L CA 1.423 56.198 54.840 -0.109 0.000 0.755 58 L CB -0.592 41.439 42.059 -0.047 0.000 0.904 58 L HN 0.442 nan 8.230 nan 0.000 0.435 59 E N 0.177 120.385 120.200 0.014 0.000 2.338 59 E HA -0.156 4.189 4.350 -0.008 0.000 0.197 59 E C 2.096 178.710 176.600 0.023 0.000 1.007 59 E CA 0.839 57.260 56.400 0.035 0.000 0.849 59 E CB -0.025 29.691 29.700 0.028 0.000 0.774 59 E HN 0.488 nan 8.360 nan 0.000 0.506 60 A N 0.675 123.496 122.820 0.001 0.000 2.123 60 A HA 0.060 4.375 4.320 -0.008 0.000 0.214 60 A C 1.017 178.594 177.584 -0.013 0.000 1.152 60 A CA 0.012 52.049 52.037 -0.000 0.000 0.728 60 A CB -0.029 18.970 19.000 -0.002 0.000 0.814 60 A HN 0.070 nan 8.150 nan 0.000 0.464 61 L N 0.274 121.482 121.223 -0.026 0.000 2.410 61 L HA 0.116 4.451 4.340 -0.008 0.000 0.273 61 L C 1.211 178.097 176.870 0.027 0.000 1.144 61 L CA -0.316 54.505 54.840 -0.032 0.000 0.863 61 L CB 0.844 42.849 42.059 -0.090 0.000 1.140 61 L HN 0.213 nan 8.230 nan 0.000 0.463 62 K N 1.658 122.057 120.400 -0.001 0.000 2.228 62 K HA -0.041 4.274 4.320 -0.008 0.000 0.202 62 K C 0.335 176.945 176.600 0.016 0.000 1.051 62 K CA 0.781 57.071 56.287 0.004 0.000 0.960 62 K CB 0.271 32.759 32.500 -0.020 0.000 0.743 62 K HN 0.697 nan 8.250 nan 0.000 0.458 63 E N -0.625 119.594 120.200 0.031 0.000 2.458 63 E HA 0.324 4.669 4.350 -0.008 0.000 0.278 63 E C -2.953 173.693 176.600 0.077 0.000 1.004 63 E CA -2.578 53.835 56.400 0.022 0.000 0.823 63 E CB 1.292 30.986 29.700 -0.009 0.000 1.396 63 E HN -0.300 nan 8.360 nan 0.000 0.463 64 P HA 0.161 nan 4.420 nan 0.000 0.267 64 P C -0.766 176.606 177.300 0.120 0.000 1.205 64 P CA -0.125 62.948 63.100 -0.044 0.000 0.765 64 P CB 0.468 32.094 31.700 -0.123 0.000 0.828 65 C N 2.776 122.284 119.300 0.346 0.000 3.044 65 C HA 0.551 5.006 4.460 -0.008 0.000 0.315 65 C C 0.071 175.094 174.990 0.055 0.000 1.320 65 C CA -0.570 58.516 59.018 0.113 0.000 1.582 65 C CB 2.167 29.906 27.740 -0.002 0.000 2.039 65 C HN 0.517 nan 8.230 nan 0.000 0.466 66 K N 1.724 122.105 120.400 -0.031 0.000 2.240 66 K HA 0.767 5.082 4.320 -0.008 0.000 0.271 66 K C -1.455 175.048 176.600 -0.162 0.000 1.018 66 K CA -0.082 56.159 56.287 -0.076 0.000 0.874 66 K CB 0.403 32.867 32.500 -0.059 0.000 1.098 66 K HN 0.657 nan 8.250 nan 0.000 0.458 67 I N 5.253 125.689 120.570 -0.222 0.000 2.608 67 I HA 0.380 4.545 4.170 -0.008 0.000 0.295 67 I C -0.522 175.361 176.117 -0.389 0.000 1.049 67 I CA -1.109 59.994 61.300 -0.328 0.000 1.063 67 I CB 2.222 39.993 38.000 -0.381 0.000 1.248 67 I HN 0.534 nan 8.210 nan 0.000 0.424 68 I N 6.314 126.614 120.570 -0.450 0.000 2.382 68 I HA 0.393 4.558 4.170 -0.008 0.000 0.285 68 I C -0.873 174.940 176.117 -0.507 0.000 1.007 68 I CA -0.440 60.597 61.300 -0.439 0.000 1.142 68 I CB 1.779 39.547 38.000 -0.386 0.000 1.289 68 I HN 0.324 nan 8.210 nan 0.000 0.453 69 L N 6.605 127.495 121.223 -0.556 0.000 2.319 69 L HA 0.551 4.886 4.340 -0.008 0.000 0.281 69 L C -0.687 175.875 176.870 -0.514 0.000 1.005 69 L CA -0.032 54.464 54.840 -0.573 0.000 0.828 69 L CB 1.563 43.203 42.059 -0.698 0.000 1.227 69 L HN 0.515 nan 8.230 nan 0.000 0.415 70 T N 2.735 116.990 114.554 -0.498 0.000 2.792 70 T HA 0.505 4.850 4.350 -0.008 0.000 0.280 70 T C -0.581 174.016 174.700 -0.172 0.000 0.990 70 T CA -0.423 61.465 62.100 -0.354 0.000 0.960 70 T CB 1.642 70.368 68.868 -0.237 0.000 0.939 70 T HN 0.571 nan 8.240 nan 0.000 0.439 71 S N 1.036 116.639 115.700 -0.162 0.000 2.661 71 S HA 0.441 4.906 4.470 -0.008 0.000 0.285 71 S C -0.176 174.507 174.600 0.138 0.000 1.138 71 S CA -0.640 57.584 58.200 0.041 0.000 0.855 71 S CB 2.032 65.301 63.200 0.115 0.000 1.136 71 S HN 0.727 nan 8.310 nan 0.000 0.484 72 D N 0.611 121.094 120.400 0.139 0.000 2.349 72 D HA 0.237 4.872 4.640 -0.008 0.000 0.214 72 D C -0.064 176.330 176.300 0.157 0.000 1.063 72 D CA 0.127 54.160 54.000 0.055 0.000 0.847 72 D CB 0.417 41.164 40.800 -0.088 0.000 0.933 72 D HN 0.297 nan 8.370 nan 0.000 0.513 73 S N 0.283 116.162 115.700 0.297 0.000 2.410 73 S HA 0.108 4.573 4.470 -0.008 0.000 0.304 73 S C 1.024 175.710 174.600 0.143 0.000 1.095 73 S CA -0.624 57.721 58.200 0.240 0.000 1.089 73 S CB 0.858 64.229 63.200 0.285 0.000 0.968 73 S HN 0.058 nan 8.310 nan 0.000 0.480 74 Q N 3.383 123.210 119.800 0.045 0.000 2.230 74 Q HA -0.092 4.243 4.340 -0.008 0.000 0.202 74 Q C 1.170 177.103 176.000 -0.113 0.000 0.963 74 Q CA 1.216 56.940 55.803 -0.133 0.000 0.866 74 Q CB -0.419 28.274 28.738 -0.075 0.000 0.931 74 Q HN 0.965 nan 8.270 nan 0.000 0.452 75 Y N 1.086 121.368 120.300 -0.031 0.000 2.114 75 Y HA -0.241 4.303 4.550 -0.010 0.000 0.284 75 Y C 2.366 178.364 175.900 0.163 0.000 1.143 75 Y CA 2.076 60.241 58.100 0.108 0.000 1.135 75 Y CB -0.310 38.286 38.460 0.226 0.000 0.980 75 Y HN 0.089 nan 8.280 nan 0.000 0.499 76 M N -0.062 119.640 119.600 0.169 0.000 2.117 76 M HA -0.222 4.253 4.480 -0.008 0.000 0.262 76 M C 2.489 178.722 176.300 -0.111 0.000 1.065 76 M CA 2.005 57.391 55.300 0.143 0.000 1.114 76 M CB -0.278 32.475 32.600 0.255 0.000 1.361 76 M HN 0.285 nan 8.290 nan 0.000 0.408 77 R N -0.206 119.972 120.500 -0.538 0.000 2.083 77 R HA -0.252 4.083 4.340 -0.008 0.000 0.237 77 R C 2.276 178.117 176.300 -0.765 0.000 1.137 77 R CA 2.327 57.759 56.100 -1.114 0.000 0.951 77 R CB -0.403 28.851 30.300 -1.743 0.000 0.851 77 R HN 0.459 nan 8.270 nan 0.000 0.434 78 Q N -0.324 119.021 119.800 -0.759 0.000 2.112 78 Q HA -0.127 4.208 4.340 -0.008 0.000 0.206 78 Q C 1.831 177.168 176.000 -1.106 0.000 0.987 78 Q CA 2.291 57.452 55.803 -1.070 0.000 0.858 78 Q CB -0.701 27.117 28.738 -1.533 0.000 0.905 78 Q HN 0.507 nan 8.270 nan 0.000 0.420 79 G N 0.560 108.914 108.800 -0.743 0.000 2.459 79 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.217 79 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.217 79 G C 1.298 175.963 174.900 -0.391 0.000 1.183 79 G CA 1.012 45.782 45.100 -0.550 0.000 0.776 79 G HN 0.378 nan 8.290 nan 0.000 0.552 80 I N 0.773 121.161 120.570 -0.303 0.000 2.315 80 I HA -0.037 4.128 4.170 -0.008 0.000 0.248 80 I C 2.746 178.663 176.117 -0.333 0.000 1.117 80 I CA 1.109 62.212 61.300 -0.329 0.000 1.404 80 I CB -0.758 36.878 38.000 -0.606 0.000 1.071 80 I HN 0.274 nan 8.210 nan 0.000 0.419 81 M N -1.532 117.828 119.600 -0.401 0.000 2.476 81 M HA -0.036 4.439 4.480 -0.008 0.000 0.262 81 M C 1.852 177.936 176.300 -0.360 0.000 1.111 81 M CA 1.056 56.148 55.300 -0.346 0.000 1.127 81 M CB 0.018 32.399 32.600 -0.365 0.000 1.376 81 M HN 0.203 nan 8.290 nan 0.000 0.465 82 T N -1.966 112.313 114.554 -0.457 0.000 3.304 82 T HA 0.034 4.379 4.350 -0.008 0.000 0.269 82 T C 0.835 175.291 174.700 -0.407 0.000 0.895 82 T CA -0.179 61.676 62.100 -0.407 0.000 0.948 82 T CB 0.039 68.656 68.868 -0.417 0.000 1.242 82 T HN 0.299 nan 8.240 nan 0.000 0.522 83 W N 1.667 122.510 121.300 -0.762 0.000 2.407 83 W HA 0.302 4.963 4.660 0.001 0.000 0.305 83 W C 2.032 177.749 176.519 -1.336 0.000 1.196 83 W CA -0.062 56.485 57.345 -1.329 0.000 1.311 83 W CB -1.094 27.162 29.460 -2.006 0.000 1.135 83 W HN 0.323 nan 8.180 nan 0.000 0.514 84 I N -0.266 119.948 120.570 -0.593 0.000 2.208 84 I HA -0.383 3.782 4.170 -0.008 0.000 0.245 84 I C 2.484 178.432 176.117 -0.281 0.000 1.097 84 I CA 2.133 63.266 61.300 -0.278 0.000 1.363 84 I CB -0.791 37.201 38.000 -0.014 0.000 1.051 84 I HN -0.007 nan 8.210 nan 0.000 0.413 85 H N 0.640 119.532 119.070 -0.297 0.000 2.352 85 H HA -0.132 4.420 4.556 -0.007 0.000 0.299 85 H C 2.164 177.342 175.328 -0.251 0.000 1.097 85 H CA 1.949 57.862 56.048 -0.225 0.000 1.311 85 H CB -0.351 29.301 29.762 -0.183 0.000 1.377 85 H HN 0.276 nan 8.280 nan 0.000 0.504 86 G N -0.652 107.989 108.800 -0.265 0.000 2.403 86 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.216 86 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.216 86 G C 1.130 175.862 174.900 -0.280 0.000 1.154 86 G CA 0.421 45.349 45.100 -0.286 0.000 0.784 86 G HN 0.390 nan 8.290 nan 0.000 0.538 87 W N 1.353 122.354 121.300 -0.498 0.000 2.358 87 W HA 0.049 4.704 4.660 -0.007 0.000 0.303 87 W C 2.496 178.443 176.519 -0.955 0.000 1.208 87 W CA 0.985 57.892 57.345 -0.730 0.000 1.274 87 W CB -0.618 28.243 29.460 -0.999 0.000 1.138 87 W HN 0.258 nan 8.180 nan 0.000 0.515 88 K N 0.376 120.335 120.400 -0.736 0.000 2.032 88 K HA -0.196 4.119 4.320 -0.008 0.000 0.209 88 K C 1.911 178.321 176.600 -0.318 0.000 1.048 88 K CA 1.806 57.750 56.287 -0.572 0.000 0.927 88 K CB -0.387 31.920 32.500 -0.322 0.000 0.712 88 K HN 0.025 nan 8.250 nan 0.000 0.441 89 K N 0.567 120.787 120.400 -0.300 0.000 2.283 89 K HA -0.059 4.256 4.320 -0.008 0.000 0.202 89 K C 1.016 177.536 176.600 -0.135 0.000 1.048 89 K CA 0.850 57.014 56.287 -0.203 0.000 0.948 89 K CB 0.218 32.581 32.500 -0.227 0.000 0.742 89 K HN -0.020 nan 8.250 nan 0.000 0.458 90 K N -0.084 120.235 120.400 -0.135 0.000 2.493 90 K HA 0.116 4.431 4.320 -0.008 0.000 0.207 90 K C 0.414 176.983 176.600 -0.051 0.000 1.033 90 K CA 0.385 56.628 56.287 -0.072 0.000 1.161 90 K CB 0.964 33.443 32.500 -0.035 0.000 0.873 90 K HN 0.301 nan 8.250 nan 0.000 0.491 91 G N 1.400 110.171 108.800 -0.049 0.000 2.225 91 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.267 91 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.267 91 G C -0.211 174.782 174.900 0.155 0.000 1.024 91 G CA 0.181 45.315 45.100 0.056 0.000 0.784 91 G HN 0.504 nan 8.290 nan 0.000 0.507 92 W N -2.870 118.397 121.300 -0.055 0.000 5.770 92 W HA -0.159 4.492 4.660 -0.015 0.000 0.389 92 W C 0.881 177.247 176.519 -0.254 0.000 1.469 92 W CA 0.900 58.134 57.345 -0.185 0.000 0.975 92 W CB -1.777 27.584 29.460 -0.164 0.000 2.622 92 W HN 0.351 nan 8.180 nan 0.000 1.500 93 M N -0.249 119.320 119.600 -0.052 0.000 2.598 93 M HA 0.434 4.909 4.480 -0.008 0.000 0.317 93 M C 1.115 177.370 176.300 -0.076 0.000 1.179 93 M CA -0.400 54.860 55.300 -0.067 0.000 0.936 93 M CB 1.399 33.986 32.600 -0.022 0.000 1.713 93 M HN 0.021 nan 8.290 nan 0.000 0.460 94 T N -1.430 113.083 114.554 -0.068 0.000 2.771 94 T HA 0.224 4.569 4.350 -0.008 0.000 0.290 94 T C 1.217 175.920 174.700 0.004 0.000 1.005 94 T CA -0.050 62.043 62.100 -0.011 0.000 0.944 94 T CB 0.315 69.164 68.868 -0.032 0.000 1.147 94 T HN 0.726 nan 8.240 nan 0.000 0.534 95 S N -0.208 115.498 115.700 0.010 0.000 2.561 95 S HA -0.013 4.452 4.470 -0.008 0.000 0.225 95 S C 1.214 175.811 174.600 -0.004 0.000 0.977 95 S CA -0.005 58.197 58.200 0.003 0.000 0.926 95 S CB -0.651 62.550 63.200 0.002 0.000 0.769 95 S HN 0.646 nan 8.310 nan 0.000 0.533 96 N N 1.825 120.520 118.700 -0.008 0.000 2.461 96 N HA 0.189 4.924 4.740 -0.008 0.000 0.188 96 N C -0.051 175.451 175.510 -0.013 0.000 1.134 96 N CA 0.070 53.114 53.050 -0.010 0.000 0.878 96 N CB -0.369 38.111 38.487 -0.012 0.000 0.972 96 N HN 0.455 nan 8.380 nan 0.000 0.456 97 R N -0.900 119.592 120.500 -0.015 0.000 3.532 97 R HA -0.129 4.206 4.340 -0.008 0.000 0.284 97 R C -0.549 175.739 176.300 -0.020 0.000 1.140 97 R CA 1.014 57.104 56.100 -0.015 0.000 0.768 97 R CB -2.695 27.598 30.300 -0.011 0.000 1.252 97 R HN 0.375 nan 8.270 nan 0.000 0.454 98 T N -3.470 111.067 114.554 -0.029 0.000 2.916 98 T HA 0.659 5.004 4.350 -0.008 0.000 0.292 98 T C -2.809 171.858 174.700 -0.054 0.000 1.064 98 T CA -2.441 59.637 62.100 -0.036 0.000 1.011 98 T CB 2.908 71.755 68.868 -0.034 0.000 1.152 98 T HN -0.269 nan 8.240 nan 0.000 0.510 99 P HA 0.196 nan 4.420 nan 0.000 0.266 99 P C -0.175 177.049 177.300 -0.127 0.000 1.195 99 P CA -0.420 62.634 63.100 -0.077 0.000 0.768 99 P CB 0.326 31.988 31.700 -0.064 0.000 0.838 100 V N 3.979 123.761 119.914 -0.219 0.000 2.788 100 V HA -0.075 4.040 4.120 -0.008 0.000 0.307 100 V C 1.084 177.062 176.094 -0.193 0.000 1.069 100 V CA 0.279 62.354 62.300 -0.374 0.000 1.173 100 V CB -0.053 31.262 31.823 -0.847 0.000 0.925 100 V HN 0.497 nan 8.190 nan 0.000 0.492 101 K N 4.784 125.117 120.400 -0.112 0.000 2.412 101 K HA 0.028 4.343 4.320 -0.008 0.000 0.281 101 K C 0.699 177.395 176.600 0.160 0.000 1.027 101 K CA 0.073 56.379 56.287 0.032 0.000 0.989 101 K CB -0.020 32.532 32.500 0.086 0.000 0.935 101 K HN 0.820 nan 8.250 nan 0.000 0.475 102 N N 1.669 120.427 118.700 0.096 0.000 2.741 102 N HA -0.211 4.524 4.740 -0.008 0.000 0.250 102 N C 0.736 176.301 175.510 0.091 0.000 1.115 102 N CA 0.869 53.956 53.050 0.062 0.000 0.724 102 N CB -1.668 36.837 38.487 0.030 0.000 1.090 102 N HN 0.454 nan 8.380 nan 0.000 0.558 103 V N 1.306 121.256 119.914 0.060 0.000 2.380 103 V HA -0.307 3.808 4.120 -0.008 0.000 0.251 103 V C 2.259 178.274 176.094 -0.133 0.000 1.063 103 V CA 2.866 65.150 62.300 -0.028 0.000 1.055 103 V CB -0.151 31.584 31.823 -0.147 0.000 0.657 103 V HN 0.523 nan 8.190 nan 0.000 0.455 104 D N -0.323 120.011 120.400 -0.111 0.000 2.123 104 D HA -0.248 4.387 4.640 -0.008 0.000 0.196 104 D C 2.016 178.252 176.300 -0.107 0.000 0.992 104 D CA 2.182 56.107 54.000 -0.124 0.000 0.833 104 D CB -0.572 40.173 40.800 -0.092 0.000 0.954 104 D HN 0.533 nan 8.370 nan 0.000 0.455 105 L N -1.441 119.721 121.223 -0.102 0.000 2.095 105 L HA 0.041 4.376 4.340 -0.008 0.000 0.204 105 L C 2.780 179.631 176.870 -0.032 0.000 1.080 105 L CA 0.622 55.389 54.840 -0.122 0.000 0.759 105 L CB -0.574 41.353 42.059 -0.220 0.000 0.914 105 L HN 0.040 nan 8.230 nan 0.000 0.439 106 W N 1.011 122.311 121.300 0.002 0.000 2.358 106 W HA -0.175 4.479 4.660 -0.010 0.000 0.303 106 W C 2.624 179.150 176.519 0.012 0.000 1.208 106 W CA 0.668 58.084 57.345 0.118 0.000 1.274 106 W CB -0.046 29.587 29.460 0.288 0.000 1.138 106 W HN -0.003 nan 8.180 nan 0.000 0.515 107 K N 0.249 120.597 120.400 -0.085 0.000 2.026 107 K HA -0.155 4.160 4.320 -0.008 0.000 0.208 107 K C 1.962 178.553 176.600 -0.015 0.000 1.048 107 K CA 1.442 57.576 56.287 -0.255 0.000 0.929 107 K CB -0.342 31.846 32.500 -0.521 0.000 0.713 107 K HN 0.122 nan 8.250 nan 0.000 0.439 108 R N 0.503 120.998 120.500 -0.008 0.000 2.096 108 R HA -0.131 4.204 4.340 -0.008 0.000 0.235 108 R C 2.304 178.662 176.300 0.098 0.000 1.127 108 R CA 0.944 57.062 56.100 0.029 0.000 0.968 108 R CB -0.312 29.988 30.300 -0.001 0.000 0.861 108 R HN 0.104 nan 8.270 nan 0.000 0.440 109 L N 1.117 122.430 121.223 0.150 0.000 2.027 109 L HA -0.150 4.185 4.340 -0.008 0.000 0.206 109 L C 1.714 178.751 176.870 0.278 0.000 1.074 109 L CA 2.033 57.005 54.840 0.221 0.000 0.745 109 L CB -0.591 41.629 42.059 0.268 0.000 0.898 109 L HN 0.051 nan 8.230 nan 0.000 0.433 110 D N -0.644 119.944 120.400 0.314 0.000 2.104 110 D HA -0.279 4.356 4.640 -0.008 0.000 0.194 110 D C 2.264 178.708 176.300 0.239 0.000 0.994 110 D CA 1.708 55.899 54.000 0.319 0.000 0.830 110 D CB -0.111 40.937 40.800 0.413 0.000 0.959 110 D HN 0.349 nan 8.370 nan 0.000 0.452 111 K N -0.278 120.234 120.400 0.186 0.000 2.026 111 K HA -0.123 4.192 4.320 -0.008 0.000 0.208 111 K C 2.038 178.717 176.600 0.131 0.000 1.048 111 K CA 1.324 57.692 56.287 0.134 0.000 0.929 111 K CB -0.248 32.304 32.500 0.087 0.000 0.713 111 K HN 0.160 nan 8.250 nan 0.000 0.439 112 A N 0.937 123.846 122.820 0.148 0.000 1.930 112 A HA -0.010 4.305 4.320 -0.008 0.000 0.217 112 A C 2.294 180.020 177.584 0.237 0.000 1.175 112 A CA 1.593 53.730 52.037 0.166 0.000 0.627 112 A CB -0.656 18.434 19.000 0.151 0.000 0.815 112 A HN 0.486 nan 8.150 nan 0.000 0.443 113 A N -1.002 121.978 122.820 0.267 0.000 1.972 113 A HA -0.156 4.159 4.320 -0.008 0.000 0.219 113 A C 1.979 179.706 177.584 0.239 0.000 1.169 113 A CA 1.492 53.720 52.037 0.318 0.000 0.635 113 A CB -0.413 18.856 19.000 0.448 0.000 0.810 113 A HN 0.469 nan 8.150 nan 0.000 0.446 114 Q N -0.304 119.600 119.800 0.174 0.000 2.364 114 Q HA -0.051 4.285 4.340 -0.008 0.000 0.209 114 Q C 1.651 177.659 176.000 0.013 0.000 0.977 114 Q CA 0.933 56.799 55.803 0.105 0.000 0.885 114 Q CB -0.376 28.419 28.738 0.094 0.000 0.941 114 Q HN 0.750 nan 8.270 nan 0.000 0.464 115 L N -0.808 120.372 121.223 -0.072 0.000 2.592 115 L HA 0.060 4.395 4.340 -0.008 0.000 0.227 115 L C 0.134 176.680 176.870 -0.540 0.000 1.127 115 L CA 0.159 54.818 54.840 -0.301 0.000 0.884 115 L CB -0.010 41.802 42.059 -0.413 0.000 1.065 115 L HN 0.138 nan 8.230 nan 0.000 0.457 116 H N -1.727 117.343 119.070 -0.000 0.000 2.855 116 H HA 0.339 4.890 4.556 -0.009 0.000 0.363 116 H C -0.712 174.595 175.328 -0.035 0.000 1.185 116 H CA -0.712 55.315 56.048 -0.035 0.000 1.174 116 H CB 1.284 31.001 29.762 -0.075 0.000 1.857 116 H HN -0.131 nan 8.280 nan 0.000 0.565 117 Q N 1.944 121.789 119.800 0.076 0.000 2.390 117 Q HA 0.400 4.735 4.340 -0.008 0.000 0.249 117 Q C -1.324 174.641 176.000 -0.057 0.000 0.996 117 Q CA -0.325 55.484 55.803 0.010 0.000 0.899 117 Q CB 0.253 28.987 28.738 -0.008 0.000 1.216 117 Q HN 0.488 nan 8.270 nan 0.000 0.465 118 I N 2.987 123.507 120.570 -0.084 0.000 2.433 118 I HA 0.241 4.406 4.170 -0.008 0.000 0.292 118 I C -0.663 175.295 176.117 -0.265 0.000 1.001 118 I CA -0.881 60.246 61.300 -0.287 0.000 1.119 118 I CB 1.861 39.540 38.000 -0.535 0.000 1.289 118 I HN 0.555 nan 8.210 nan 0.000 0.438 119 D N 6.568 126.772 120.400 -0.328 0.000 2.473 119 D HA 0.213 4.848 4.640 -0.008 0.000 0.226 119 D C -1.143 174.971 176.300 -0.310 0.000 1.089 119 D CA -0.374 53.503 54.000 -0.205 0.000 0.883 119 D CB 0.407 41.112 40.800 -0.158 0.000 1.029 119 D HN 0.182 nan 8.370 nan 0.000 0.517 120 W N 4.336 125.562 121.300 -0.123 0.000 2.266 120 W HA 0.356 5.012 4.660 -0.007 0.000 0.317 120 W C 0.912 177.151 176.519 -0.467 0.000 1.310 120 W CA -0.586 56.589 57.345 -0.283 0.000 1.207 120 W CB 0.755 30.213 29.460 -0.003 0.000 1.199 120 W HN -0.031 nan 8.180 nan 0.000 0.544 121 R N 2.103 122.240 120.500 -0.605 0.000 2.750 121 R HA 0.466 4.801 4.340 -0.008 0.000 0.281 121 R C -1.600 174.072 176.300 -1.045 0.000 0.972 121 R CA -1.413 54.332 56.100 -0.592 0.000 0.912 121 R CB 1.374 31.523 30.300 -0.251 0.000 1.187 121 R HN 0.600 nan 8.270 nan 0.000 0.464 122 W N 0.562 121.918 121.300 0.094 0.000 2.683 122 W HA 0.414 5.069 4.660 -0.007 0.000 0.329 122 W C -0.182 176.371 176.519 0.057 0.000 1.037 122 W CA -0.985 56.400 57.345 0.067 0.000 1.232 122 W CB 1.409 30.895 29.460 0.043 0.000 1.390 122 W HN 0.052 nan 8.180 nan 0.000 0.465 123 V N 3.784 123.812 119.914 0.189 0.000 2.450 123 V HA -0.027 4.088 4.120 -0.008 0.000 0.281 123 V C 0.464 176.654 176.094 0.160 0.000 1.019 123 V CA -0.322 62.055 62.300 0.128 0.000 1.062 123 V CB 0.027 31.863 31.823 0.021 0.000 0.979 123 V HN 0.397 nan 8.190 nan 0.000 0.477 124 K N 4.581 125.086 120.400 0.174 0.000 2.315 124 K HA 0.259 4.574 4.320 -0.008 0.000 0.291 124 K C 1.045 177.777 176.600 0.220 0.000 1.074 124 K CA 0.113 56.502 56.287 0.171 0.000 0.936 124 K CB 0.425 33.000 32.500 0.125 0.000 1.049 124 K HN 0.938 nan 8.250 nan 0.000 0.471 125 G N 4.176 113.148 108.800 0.288 0.000 2.641 125 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.293 125 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.293 125 G C -0.431 174.534 174.900 0.108 0.000 0.541 125 G CA 0.350 45.664 45.100 0.358 0.000 1.196 125 G HN 0.879 nan 8.290 nan 0.000 0.237 126 H N -0.197 118.900 119.070 0.046 0.000 2.761 126 H HA 0.596 5.148 4.556 -0.008 0.000 0.263 126 H C 0.019 175.372 175.328 0.041 0.000 1.292 126 H CA -0.510 55.571 56.048 0.056 0.000 1.540 126 H CB 0.796 30.608 29.762 0.082 0.000 1.569 126 H HN 0.345 nan 8.280 nan 0.000 0.510 127 A N 3.139 126.052 122.820 0.155 0.000 3.249 127 A HA 0.604 4.919 4.320 -0.008 0.000 0.297 127 A C 0.941 178.563 177.584 0.063 0.000 1.302 127 A CA -0.052 52.028 52.037 0.071 0.000 1.074 127 A CB -0.718 18.305 19.000 0.038 0.000 1.132 127 A HN 0.890 nan 8.150 nan 0.000 0.575 128 G N -0.397 108.465 108.800 0.104 0.000 2.508 128 G HA2 0.394 4.349 3.960 -0.008 0.000 0.278 128 G HA3 0.394 4.349 3.960 -0.008 0.000 0.278 128 G C -0.031 174.874 174.900 0.007 0.000 1.389 128 G CA -0.444 44.718 45.100 0.104 0.000 1.050 128 G HN 0.609 nan 8.290 nan 0.000 0.522 129 H N -1.042 118.074 119.070 0.077 0.000 2.546 129 H HA 0.306 4.857 4.556 -0.009 0.000 0.365 129 H C 1.630 176.908 175.328 -0.083 0.000 1.220 129 H CA 0.080 56.124 56.048 -0.007 0.000 1.386 129 H CB 1.627 31.380 29.762 -0.014 0.000 1.510 129 H HN 0.482 nan 8.280 nan 0.000 0.591 130 A N 2.294 125.119 122.820 0.009 0.000 1.948 130 A HA -0.228 4.087 4.320 -0.008 0.000 0.220 130 A C 2.077 179.584 177.584 -0.129 0.000 1.177 130 A CA 1.946 53.950 52.037 -0.054 0.000 0.636 130 A CB -0.415 18.547 19.000 -0.064 0.000 0.815 130 A HN 0.767 nan 8.150 nan 0.000 0.449 131 E N 0.157 120.165 120.200 -0.321 0.000 2.209 131 E HA -0.184 4.161 4.350 -0.008 0.000 0.196 131 E C 1.659 178.116 176.600 -0.239 0.000 0.993 131 E CA 1.523 57.631 56.400 -0.486 0.000 0.819 131 E CB -0.374 28.527 29.700 -1.332 0.000 0.745 131 E HN 0.822 nan 8.360 nan 0.000 0.477 132 N N 0.117 118.766 118.700 -0.085 0.000 2.270 132 N HA -0.111 4.624 4.740 -0.008 0.000 0.181 132 N C 1.462 177.019 175.510 0.078 0.000 1.016 132 N CA 0.669 53.780 53.050 0.103 0.000 0.870 132 N CB 0.136 38.734 38.487 0.185 0.000 0.979 132 N HN 0.036 nan 8.380 nan 0.000 0.431 133 E N 0.853 121.079 120.200 0.042 0.000 2.051 133 E HA -0.164 4.181 4.350 -0.008 0.000 0.192 133 E C 1.982 178.598 176.600 0.027 0.000 0.991 133 E CA 0.847 57.273 56.400 0.042 0.000 0.799 133 E CB -0.144 29.568 29.700 0.020 0.000 0.748 133 E HN 0.187 nan 8.360 nan 0.000 0.449 134 R N 0.851 121.347 120.500 -0.006 0.000 2.091 134 R HA -0.090 4.245 4.340 -0.008 0.000 0.238 134 R C 2.404 178.719 176.300 0.025 0.000 1.136 134 R CA 1.565 57.661 56.100 -0.007 0.000 0.959 134 R CB -1.066 29.209 30.300 -0.043 0.000 0.856 134 R HN 0.183 nan 8.270 nan 0.000 0.437 135 C N 0.359 119.688 119.300 0.049 0.000 2.398 135 C HA -0.131 4.324 4.460 -0.008 0.000 0.276 135 C C 2.346 177.388 174.990 0.087 0.000 1.222 135 C CA 1.324 60.397 59.018 0.091 0.000 1.746 135 C CB -1.108 26.714 27.740 0.136 0.000 2.039 135 C HN 0.660 nan 8.230 nan 0.000 0.470 136 D N -0.065 120.386 120.400 0.084 0.000 2.123 136 D HA -0.171 4.464 4.640 -0.008 0.000 0.196 136 D C 2.202 178.536 176.300 0.057 0.000 0.992 136 D CA 1.572 55.621 54.000 0.082 0.000 0.833 136 D CB -0.259 40.596 40.800 0.091 0.000 0.954 136 D HN 0.587 nan 8.370 nan 0.000 0.455 137 Q N -0.543 119.282 119.800 0.043 0.000 2.084 137 Q HA -0.070 4.265 4.340 -0.008 0.000 0.202 137 Q C 2.488 178.499 176.000 0.019 0.000 0.978 137 Q CA 0.938 56.757 55.803 0.026 0.000 0.844 137 Q CB -0.058 28.690 28.738 0.016 0.000 0.898 137 Q HN 0.377 nan 8.270 nan 0.000 0.426 138 L N -0.111 121.125 121.223 0.022 0.000 2.093 138 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 138 L C 2.458 179.326 176.870 -0.002 0.000 1.085 138 L CA 0.810 55.654 54.840 0.008 0.000 0.755 138 L CB -0.523 41.548 42.059 0.021 0.000 0.904 138 L HN 0.229 nan 8.230 nan 0.000 0.435 139 A N 0.090 122.928 122.820 0.029 0.000 1.873 139 A HA -0.188 4.127 4.320 -0.008 0.000 0.215 139 A C 2.389 179.983 177.584 0.018 0.000 1.186 139 A CA 1.340 53.397 52.037 0.033 0.000 0.616 139 A CB -0.442 18.611 19.000 0.089 0.000 0.823 139 A HN 0.281 nan 8.150 nan 0.000 0.442 140 R N -0.625 119.890 120.500 0.025 0.000 2.092 140 R HA -0.062 4.273 4.340 -0.008 0.000 0.231 140 R C 2.484 178.785 176.300 0.000 0.000 1.119 140 R CA 1.075 57.186 56.100 0.019 0.000 0.970 140 R CB -0.454 29.861 30.300 0.025 0.000 0.864 140 R HN 0.529 nan 8.270 nan 0.000 0.440 141 A N 1.343 124.159 122.820 -0.007 0.000 1.883 141 A HA -0.144 4.171 4.320 -0.008 0.000 0.217 141 A C 2.367 179.930 177.584 -0.036 0.000 1.186 141 A CA 1.838 53.863 52.037 -0.020 0.000 0.624 141 A CB -0.630 18.357 19.000 -0.022 0.000 0.822 141 A HN 0.392 nan 8.150 nan 0.000 0.444 142 A N -0.476 122.312 122.820 -0.053 0.000 1.969 142 A HA 0.248 4.563 4.320 -0.008 0.000 0.218 142 A C 2.431 179.979 177.584 -0.060 0.000 1.169 142 A CA 1.828 53.815 52.037 -0.083 0.000 0.635 142 A CB -0.834 18.081 19.000 -0.142 0.000 0.810 142 A HN 1.039 nan 8.150 nan 0.000 0.445 143 A N -0.170 122.634 122.820 -0.027 0.000 1.969 143 A HA -0.092 4.223 4.320 -0.008 0.000 0.218 143 A C 1.817 179.393 177.584 -0.014 0.000 1.169 143 A CA 1.488 53.520 52.037 -0.008 0.000 0.635 143 A CB -0.360 18.647 19.000 0.011 0.000 0.810 143 A HN 0.613 nan 8.150 nan 0.000 0.445 144 E N -0.273 119.918 120.200 -0.015 0.000 2.371 144 E HA 0.141 4.486 4.350 -0.008 0.000 0.194 144 E C 1.343 177.931 176.600 -0.020 0.000 1.012 144 E CA 0.429 56.821 56.400 -0.013 0.000 0.860 144 E CB -0.070 29.625 29.700 -0.009 0.000 0.811 144 E HN 0.538 nan 8.360 nan 0.000 0.502 145 A N 1.842 124.644 122.820 -0.031 0.000 2.416 145 A HA 0.005 4.320 4.320 -0.008 0.000 0.252 145 A C -0.239 177.323 177.584 -0.037 0.000 1.353 145 A CA -0.333 51.683 52.037 -0.036 0.000 0.996 145 A CB -0.556 18.416 19.000 -0.047 0.000 0.961 145 A HN 0.173 nan 8.150 nan 0.000 0.523 146 N N 0.174 118.857 118.700 -0.029 0.000 2.689 146 N HA -0.121 4.614 4.740 -0.008 0.000 0.263 146 N C -2.422 173.065 175.510 -0.037 0.000 0.987 146 N CA 1.182 54.217 53.050 -0.026 0.000 0.782 146 N CB -1.426 37.050 38.487 -0.019 0.000 0.903 146 N HN 0.529 nan 8.380 nan 0.000 0.547 147 P HA 0.042 nan 4.420 nan 0.000 0.268 147 P C 0.907 178.173 177.300 -0.058 0.000 1.205 147 P CA 0.162 63.215 63.100 -0.079 0.000 0.771 147 P CB 0.730 32.367 31.700 -0.105 0.000 0.858 148 T N -2.052 112.461 114.554 -0.069 0.000 2.985 148 T HA 0.037 4.382 4.350 -0.008 0.000 0.254 148 T C 0.777 175.454 174.700 -0.038 0.000 1.021 148 T CA -0.074 62.003 62.100 -0.039 0.000 0.957 148 T CB -0.150 68.698 68.868 -0.033 0.000 1.047 148 T HN 0.439 nan 8.240 nan 0.000 0.511 149 Q N 1.503 121.243 119.800 -0.100 0.000 2.300 149 Q HA 0.183 4.518 4.340 -0.008 0.000 0.280 149 Q C -0.519 175.519 176.000 0.063 0.000 1.033 149 Q CA -0.291 55.458 55.803 -0.091 0.000 0.903 149 Q CB 0.332 28.883 28.738 -0.311 0.000 1.195 149 Q HN 0.326 nan 8.270 nan 0.000 0.386 150 I N 3.896 124.540 120.570 0.124 0.000 2.416 150 I HA -0.006 4.159 4.170 -0.008 0.000 0.288 150 I C 0.155 176.463 176.117 0.317 0.000 1.051 150 I CA -0.007 61.407 61.300 0.189 0.000 1.375 150 I CB 0.771 38.844 38.000 0.122 0.000 1.407 150 I HN 0.693 nan 8.210 nan 0.000 0.516 151 D N 5.305 125.894 120.400 0.314 0.000 2.402 151 D HA 0.031 4.666 4.640 -0.008 0.000 0.235 151 D C 1.346 177.712 176.300 0.111 0.000 1.226 151 D CA -0.135 53.943 54.000 0.131 0.000 0.918 151 D CB 0.791 41.567 40.800 -0.041 0.000 1.043 151 D HN 0.657 nan 8.370 nan 0.000 0.506 152 T N -0.098 114.509 114.554 0.089 0.000 3.072 152 T HA 0.036 4.381 4.350 -0.008 0.000 0.266 152 T C 1.643 176.361 174.700 0.029 0.000 1.127 152 T CA 0.497 62.635 62.100 0.063 0.000 1.107 152 T CB 0.118 69.017 68.868 0.051 0.000 0.910 152 T HN 0.290 nan 8.240 nan 0.000 0.513 153 G N -0.191 108.617 108.800 0.014 0.000 3.042 153 G HA2 0.144 4.099 3.960 -0.008 0.000 0.212 153 G HA3 0.144 4.099 3.960 -0.008 0.000 0.212 153 G C -0.061 174.852 174.900 0.022 0.000 1.166 153 G CA -0.535 44.560 45.100 -0.009 0.000 0.767 153 G HN 0.581 nan 8.290 nan 0.000 0.546 154 Y N 2.239 122.505 120.300 -0.056 0.000 2.393 154 Y HA 0.438 4.985 4.550 -0.005 0.000 0.338 154 Y C 0.269 176.153 175.900 -0.028 0.000 1.029 154 Y CA -1.297 56.774 58.100 -0.047 0.000 1.239 154 Y CB 0.300 38.737 38.460 -0.039 0.000 1.170 154 Y HN 0.111 nan 8.280 nan 0.000 0.515 155 Q N 4.664 124.086 119.800 -0.631 0.000 2.222 155 Q HA 0.658 4.993 4.340 -0.008 0.000 0.252 155 Q C -0.200 175.297 176.000 -0.839 0.000 0.926 155 Q CA -0.909 54.559 55.803 -0.557 0.000 0.899 155 Q CB 1.518 30.092 28.738 -0.273 0.000 1.250 155 Q HN 0.915 nan 8.270 nan 0.000 0.441 156 A N 1.459 123.989 122.820 -0.484 0.000 2.492 156 A HA 0.011 4.326 4.320 -0.008 0.000 0.236 156 A C 0.784 178.244 177.584 -0.205 0.000 1.078 156 A CA 0.905 52.753 52.037 -0.315 0.000 0.773 156 A CB -0.044 18.867 19.000 -0.148 0.000 1.023 156 A HN 1.067 nan 8.150 nan 0.000 0.504 157 E N -0.640 119.510 120.200 -0.082 0.000 4.005 157 E HA -0.187 4.158 4.350 -0.008 0.000 0.349 157 E C 0.548 177.151 176.600 0.005 0.000 0.635 157 E CA 1.271 57.656 56.400 -0.025 0.000 1.238 157 E CB -1.576 28.102 29.700 -0.037 0.000 1.698 157 E HN 0.764 nan 8.360 nan 0.000 0.418 158 S N 0.000 115.679 115.700 -0.035 0.000 2.498 158 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 158 S CA 0.000 58.239 58.200 0.065 0.000 1.107 158 S CB 0.000 63.106 63.200 -0.157 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517