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 3ndh_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHEFXXXX XXXDHLKDLF RDRLIIDKVQ RRLPYMFQLA ELESSRAGKV DATA SEQUENCE GMEVGSLRER IISSLLIYKF GEKNVETDLP ITEPEIDVKL FGSPISIKTI DATA SEQUENCE TGKEPAGVKL IWTVDATKAR QFLETWHPRF DLILVHINWS SLGGVYYIPD DATA SEQUENCE YVQQRIFDEI GKDKYIKLPK QGTNPRGVEI SNEALKEIMT DEETMSIKIE DATA SEQUENCE WKKTNVQYNA FKRWVDLWSE G 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.219 175.328 -0.182 0.000 0.993 -4 H CA 0.000 55.909 56.048 -0.231 0.000 1.023 -4 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 -3 H N 0.088 119.270 119.070 0.187 0.000 2.547 -3 H HA 0.039 4.602 4.556 0.012 0.000 0.266 -3 H C 0.286 175.522 175.328 -0.153 0.000 0.988 -3 H CA 0.876 56.928 56.048 0.008 0.000 1.147 -3 H CB 0.152 29.876 29.762 -0.064 0.000 1.365 -3 H HN 0.468 nan 8.280 nan 0.000 0.589 -2 H N -1.295 117.946 119.070 0.285 0.000 2.528 -2 H HA 0.083 4.643 4.556 0.006 0.000 0.282 -2 H C 0.235 175.776 175.328 0.354 0.000 1.097 -2 H CA -0.236 55.983 56.048 0.286 0.000 1.121 -2 H CB 0.240 30.122 29.762 0.201 0.000 1.590 -2 H HN 0.232 nan 8.280 nan 0.000 0.553 -1 H N 1.166 120.360 119.070 0.206 0.000 2.629 -1 H HA 0.086 4.651 4.556 0.015 0.000 0.357 -1 H C 0.249 175.562 175.328 -0.025 0.000 1.121 -1 H CA -0.383 55.690 56.048 0.042 0.000 1.406 -1 H CB 0.688 30.389 29.762 -0.100 0.000 1.456 -1 H HN 0.310 nan 8.280 nan 0.000 0.579 0 E N 3.737 123.296 120.200 -1.068 0.000 2.415 0 E HA 0.013 4.374 4.350 0.018 0.000 0.263 0 E C -0.361 175.871 176.600 -0.614 0.000 0.995 0 E CA -0.244 55.581 56.400 -0.959 0.000 0.915 0 E CB 0.372 29.263 29.700 -1.349 0.000 0.951 0 E HN 0.382 nan 8.360 nan 0.000 0.449 10 H N 2.816 121.840 119.070 -0.077 0.000 2.389 10 H HA 0.023 4.590 4.556 0.018 0.000 0.299 10 H C 1.816 177.177 175.328 0.056 0.000 1.081 10 H CA 0.860 56.858 56.048 -0.084 0.000 1.345 10 H CB 0.591 30.115 29.762 -0.396 0.000 1.393 10 H HN 0.395 nan 8.280 nan 0.000 0.520 11 L N 0.681 121.897 121.223 -0.010 0.000 2.093 11 L HA -0.146 4.205 4.340 0.018 0.000 0.208 11 L C 2.680 179.545 176.870 -0.009 0.000 1.085 11 L CA 1.042 55.776 54.840 -0.176 0.000 0.755 11 L CB -0.260 41.209 42.059 -0.983 0.000 0.904 11 L HN 0.175 nan 8.230 nan 0.000 0.435 12 K N 0.237 120.679 120.400 0.071 0.000 2.097 12 K HA -0.209 4.121 4.320 0.018 0.000 0.206 12 K C 1.520 178.266 176.600 0.244 0.000 1.049 12 K CA 1.766 58.195 56.287 0.237 0.000 0.933 12 K CB 0.004 32.644 32.500 0.234 0.000 0.717 12 K HN 0.232 nan 8.250 nan 0.000 0.442 13 D N 1.142 121.676 120.400 0.224 0.000 2.117 13 D HA -0.175 4.476 4.640 0.018 0.000 0.197 13 D C 1.915 178.358 176.300 0.237 0.000 0.987 13 D CA 0.798 54.933 54.000 0.225 0.000 0.829 13 D CB -0.222 40.739 40.800 0.270 0.000 0.961 13 D HN 0.187 nan 8.370 nan 0.000 0.460 14 L N -0.239 121.191 121.223 0.346 0.000 2.017 14 L HA -0.137 4.214 4.340 0.018 0.000 0.208 14 L C 1.949 178.912 176.870 0.156 0.000 1.073 14 L CA 1.555 56.545 54.840 0.249 0.000 0.745 14 L CB -0.573 41.727 42.059 0.402 0.000 0.894 14 L HN -0.122 nan 8.230 nan 0.000 0.432 15 F N 0.312 120.319 119.950 0.095 0.000 2.502 15 F HA -0.025 4.514 4.527 0.020 0.000 0.298 15 F C 2.284 178.120 175.800 0.060 0.000 1.111 15 F CA 1.192 59.241 58.000 0.083 0.000 1.445 15 F CB -0.291 38.789 39.000 0.134 0.000 1.081 15 F HN 0.248 nan 8.300 nan 0.000 0.558 16 R N -0.560 120.060 120.500 0.199 0.000 2.432 16 R HA 0.106 4.456 4.340 0.018 0.000 0.260 16 R C -0.131 176.204 176.300 0.058 0.000 0.935 16 R CA -0.124 56.047 56.100 0.118 0.000 1.080 16 R CB -0.339 30.035 30.300 0.123 0.000 1.155 16 R HN -0.023 nan 8.270 nan 0.000 0.531 17 D N 2.113 122.534 120.400 0.035 0.000 2.339 17 D HA 0.067 4.717 4.640 0.018 0.000 0.256 17 D C 0.495 176.781 176.300 -0.023 0.000 1.214 17 D CA -0.077 53.919 54.000 -0.006 0.000 0.877 17 D CB 1.020 41.796 40.800 -0.039 0.000 1.111 17 D HN 0.131 nan 8.370 nan 0.000 0.478 18 R N 2.701 123.191 120.500 -0.017 0.000 2.096 18 R HA -0.155 4.195 4.340 0.018 0.000 0.235 18 R C 1.791 178.072 176.300 -0.033 0.000 1.127 18 R CA 0.693 56.779 56.100 -0.024 0.000 0.968 18 R CB -0.100 30.190 30.300 -0.017 0.000 0.861 18 R HN 0.403 nan 8.270 nan 0.000 0.440 19 L N 0.963 122.169 121.223 -0.028 0.000 2.056 19 L HA -0.125 4.225 4.340 0.018 0.000 0.207 19 L C 1.992 178.856 176.870 -0.010 0.000 1.078 19 L CA 1.577 56.407 54.840 -0.016 0.000 0.749 19 L CB -0.296 41.761 42.059 -0.002 0.000 0.901 19 L HN 0.068 nan 8.230 nan 0.000 0.433 20 I N -0.288 120.268 120.570 -0.024 0.000 2.179 20 I HA -0.313 3.868 4.170 0.018 0.000 0.242 20 I C 2.603 178.660 176.117 -0.099 0.000 1.088 20 I CA 1.590 62.865 61.300 -0.041 0.000 1.357 20 I CB -0.949 37.003 38.000 -0.080 0.000 1.051 20 I HN 0.275 nan 8.210 nan 0.000 0.409 21 I N 0.936 121.443 120.570 -0.105 0.000 2.163 21 I HA -0.354 3.827 4.170 0.018 0.000 0.243 21 I C 2.359 178.406 176.117 -0.117 0.000 1.085 21 I CA 2.014 63.240 61.300 -0.124 0.000 1.347 21 I CB -0.448 37.500 38.000 -0.086 0.000 1.044 21 I HN 0.255 nan 8.210 nan 0.000 0.408 22 D N 0.975 121.324 120.400 -0.085 0.000 2.104 22 D HA -0.212 4.438 4.640 0.018 0.000 0.194 22 D C 2.188 178.430 176.300 -0.095 0.000 0.994 22 D CA 1.574 55.526 54.000 -0.081 0.000 0.830 22 D CB 0.082 40.847 40.800 -0.057 0.000 0.959 22 D HN 0.106 nan 8.370 nan 0.000 0.452 23 K N -0.048 120.301 120.400 -0.084 0.000 2.057 23 K HA -0.067 4.263 4.320 0.018 0.000 0.206 23 K C 2.279 178.800 176.600 -0.133 0.000 1.050 23 K CA 0.780 57.010 56.287 -0.095 0.000 0.935 23 K CB -0.303 32.151 32.500 -0.076 0.000 0.715 23 K HN 0.156 nan 8.250 nan 0.000 0.439 24 V N 1.960 121.778 119.914 -0.160 0.000 2.295 24 V HA -0.256 3.874 4.120 0.018 0.000 0.246 24 V C 2.379 178.309 176.094 -0.273 0.000 1.049 24 V CA 1.694 63.861 62.300 -0.222 0.000 1.024 24 V CB -0.464 31.209 31.823 -0.251 0.000 0.648 24 V HN 0.365 nan 8.190 nan 0.000 0.447 25 Q N -0.681 118.975 119.800 -0.239 0.000 2.124 25 Q HA -0.202 4.149 4.340 0.018 0.000 0.202 25 Q C 2.513 178.377 176.000 -0.227 0.000 0.977 25 Q CA 1.327 56.975 55.803 -0.257 0.000 0.850 25 Q CB -0.128 28.495 28.738 -0.190 0.000 0.901 25 Q HN 0.414 nan 8.270 nan 0.000 0.429 26 R N -0.165 120.236 120.500 -0.165 0.000 2.093 26 R HA 0.057 4.407 4.340 0.018 0.000 0.224 26 R C 1.642 177.880 176.300 -0.104 0.000 1.101 26 R CA 1.070 57.095 56.100 -0.124 0.000 0.979 26 R CB 0.123 30.363 30.300 -0.099 0.000 0.877 26 R HN 0.091 nan 8.270 nan 0.000 0.441 27 R N -0.920 119.516 120.500 -0.106 0.000 2.453 27 R HA 0.212 4.563 4.340 0.018 0.000 0.233 27 R C 1.741 178.034 176.300 -0.013 0.000 0.895 27 R CA -0.160 55.927 56.100 -0.022 0.000 1.028 27 R CB -0.636 29.655 30.300 -0.016 0.000 1.255 27 R HN 0.080 nan 8.270 nan 0.000 0.571 28 L N 2.555 123.674 121.223 -0.173 0.000 2.042 28 L HA -0.035 4.315 4.340 0.018 0.000 0.210 28 L C -1.005 175.785 176.870 -0.134 0.000 1.076 28 L CA 2.080 56.766 54.840 -0.256 0.000 0.749 28 L CB -1.001 40.757 42.059 -0.501 0.000 0.893 28 L HN 0.010 nan 8.230 nan 0.000 0.432 29 P HA -0.244 nan 4.420 nan 0.000 0.215 29 P C 1.328 178.931 177.300 0.506 0.000 1.157 29 P CA 1.539 64.821 63.100 0.303 0.000 0.868 29 P CB -0.294 31.523 31.700 0.195 0.000 0.788 30 Y N 0.053 120.476 120.300 0.205 0.000 2.128 30 Y HA -0.238 4.315 4.550 0.005 0.000 0.284 30 Y C 2.265 178.281 175.900 0.193 0.000 1.154 30 Y CA 1.801 60.000 58.100 0.166 0.000 1.149 30 Y CB -1.075 37.425 38.460 0.067 0.000 0.976 30 Y HN -0.178 nan 8.280 nan 0.000 0.505 31 M N -1.488 118.164 119.600 0.087 0.000 2.117 31 M HA -0.195 4.296 4.480 0.018 0.000 0.262 31 M C 1.814 178.262 176.300 0.247 0.000 1.065 31 M CA 1.522 56.849 55.300 0.045 0.000 1.114 31 M CB -0.473 32.227 32.600 0.167 0.000 1.361 31 M HN 0.200 nan 8.290 nan 0.000 0.408 32 F N 0.762 120.811 119.950 0.166 0.000 2.293 32 F HA -0.142 4.394 4.527 0.013 0.000 0.300 32 F C 2.496 178.451 175.800 0.258 0.000 1.086 32 F CA 1.091 59.249 58.000 0.263 0.000 1.375 32 F CB -0.876 38.381 39.000 0.428 0.000 1.045 32 F HN 0.227 nan 8.300 nan 0.000 0.516 33 Q N -0.056 119.979 119.800 0.391 0.000 2.050 33 Q HA -0.192 4.158 4.340 0.018 0.000 0.202 33 Q C 2.392 178.325 176.000 -0.113 0.000 0.980 33 Q CA 1.498 57.330 55.803 0.049 0.000 0.840 33 Q CB -0.409 28.312 28.738 -0.028 0.000 0.898 33 Q HN 0.386 nan 8.270 nan 0.000 0.424 34 L N 0.059 121.146 121.223 -0.227 0.000 2.042 34 L HA -0.230 4.120 4.340 0.018 0.000 0.210 34 L C 2.542 179.279 176.870 -0.222 0.000 1.076 34 L CA 1.058 55.708 54.840 -0.317 0.000 0.749 34 L CB -0.733 41.086 42.059 -0.401 0.000 0.893 34 L HN 0.234 nan 8.230 nan 0.000 0.432 35 A N -0.047 122.695 122.820 -0.130 0.000 1.883 35 A HA -0.240 4.091 4.320 0.018 0.000 0.217 35 A C 2.185 179.700 177.584 -0.116 0.000 1.186 35 A CA 1.834 53.792 52.037 -0.131 0.000 0.624 35 A CB -0.480 18.412 19.000 -0.180 0.000 0.822 35 A HN 0.462 nan 8.150 nan 0.000 0.444 36 E N -0.324 119.829 120.200 -0.080 0.000 2.077 36 E HA -0.142 4.219 4.350 0.018 0.000 0.193 36 E C 1.905 178.461 176.600 -0.073 0.000 0.989 36 E CA 1.098 57.460 56.400 -0.064 0.000 0.800 36 E CB -0.292 29.382 29.700 -0.044 0.000 0.746 36 E HN 0.624 nan 8.360 nan 0.000 0.452 37 L N 0.789 121.944 121.223 -0.112 0.000 2.265 37 L HA -0.180 4.170 4.340 0.018 0.000 0.215 37 L C 1.724 178.586 176.870 -0.014 0.000 1.117 37 L CA 1.086 55.878 54.840 -0.081 0.000 0.782 37 L CB -0.157 41.772 42.059 -0.216 0.000 0.914 37 L HN 0.112 nan 8.230 nan 0.000 0.441 38 E N -1.388 118.760 120.200 -0.086 0.000 2.474 38 E HA 0.063 4.424 4.350 0.018 0.000 0.195 38 E C 0.615 177.208 176.600 -0.012 0.000 1.039 38 E CA -0.039 56.353 56.400 -0.014 0.000 0.881 38 E CB 0.467 30.118 29.700 -0.081 0.000 0.970 38 E HN 0.201 nan 8.360 nan 0.000 0.486 39 S N 0.308 115.991 115.700 -0.030 0.000 2.977 39 S HA 0.131 4.611 4.470 0.018 0.000 0.250 39 S C -0.344 174.238 174.600 -0.030 0.000 1.005 39 S CA -0.452 57.724 58.200 -0.040 0.000 1.081 39 S CB 0.677 63.840 63.200 -0.061 0.000 1.018 39 S HN 0.165 nan 8.310 nan 0.000 0.539 40 S N 1.109 116.801 115.700 -0.014 0.000 2.667 40 S HA 0.819 5.300 4.470 0.018 0.000 0.292 40 S C -0.766 173.842 174.600 0.014 0.000 1.126 40 S CA -0.973 57.226 58.200 -0.001 0.000 0.881 40 S CB 2.490 65.693 63.200 0.005 0.000 1.132 40 S HN 0.319 nan 8.310 nan 0.000 0.492 41 R N -0.341 120.178 120.500 0.032 0.000 2.548 41 R HA 0.554 4.905 4.340 0.018 0.000 0.280 41 R C -0.320 176.019 176.300 0.066 0.000 1.061 41 R CA 0.142 56.285 56.100 0.072 0.000 0.915 41 R CB 1.456 31.802 30.300 0.076 0.000 1.210 41 R HN 1.857 nan 8.270 nan 0.000 0.442 42 A N 2.382 125.255 122.820 0.088 0.000 2.783 42 A HA -0.190 4.141 4.320 0.018 0.000 0.292 42 A C 1.082 178.689 177.584 0.038 0.000 1.495 42 A CA 1.718 53.790 52.037 0.059 0.000 0.787 42 A CB -2.177 16.848 19.000 0.042 0.000 1.017 42 A HN 1.922 nan 8.150 nan 0.000 0.516 43 G N -2.319 106.504 108.800 0.038 0.000 2.168 43 G HA2 -0.279 3.691 3.960 0.018 0.000 0.263 43 G HA3 -0.279 3.691 3.960 0.018 0.000 0.263 43 G C 0.016 174.918 174.900 0.003 0.000 0.977 43 G CA 1.018 46.127 45.100 0.015 0.000 0.659 43 G HN 1.112 nan 8.290 nan 0.000 0.533 44 K N 0.484 120.890 120.400 0.010 0.000 2.185 44 K HA 0.607 4.938 4.320 0.018 0.000 0.269 44 K C 0.213 176.814 176.600 0.002 0.000 0.987 44 K CA -0.737 55.554 56.287 0.006 0.000 0.865 44 K CB 2.426 34.932 32.500 0.010 0.000 1.090 44 K HN 0.087 nan 8.250 nan 0.000 0.450 45 V N 1.971 121.885 119.914 -0.001 0.000 2.498 45 V HA 0.281 4.412 4.120 0.018 0.000 0.279 45 V C 1.034 177.120 176.094 -0.012 0.000 1.048 45 V CA -0.655 61.641 62.300 -0.007 0.000 0.967 45 V CB 1.197 33.022 31.823 0.003 0.000 0.988 45 V HN 0.852 nan 8.190 nan 0.000 0.473 46 G N 3.151 111.936 108.800 -0.026 0.000 2.476 46 G HA2 0.397 4.368 3.960 0.018 0.000 0.269 46 G HA3 0.397 4.368 3.960 0.018 0.000 0.269 46 G C 0.764 175.630 174.900 -0.056 0.000 1.195 46 G CA -0.665 44.411 45.100 -0.040 0.000 0.843 46 G HN 0.711 nan 8.290 nan 0.000 0.545 47 M N 0.565 120.121 119.600 -0.073 0.000 2.195 47 M HA -0.115 4.376 4.480 0.018 0.000 0.260 47 M C 2.495 178.713 176.300 -0.136 0.000 1.066 47 M CA 1.466 56.703 55.300 -0.105 0.000 1.089 47 M CB -0.131 32.372 32.600 -0.161 0.000 1.377 47 M HN 0.785 nan 8.290 nan 0.000 0.411 48 E N 0.279 120.401 120.200 -0.130 0.000 2.409 48 E HA -0.130 4.231 4.350 0.018 0.000 0.198 48 E C 1.855 178.389 176.600 -0.110 0.000 1.024 48 E CA 0.987 57.309 56.400 -0.130 0.000 0.861 48 E CB -0.903 28.729 29.700 -0.112 0.000 0.788 48 E HN 0.386 nan 8.360 nan 0.000 0.521 49 V N 1.847 121.701 119.914 -0.100 0.000 2.453 49 V HA -0.210 3.920 4.120 0.018 0.000 0.252 49 V C 2.247 178.255 176.094 -0.144 0.000 1.068 49 V CA 2.361 64.591 62.300 -0.116 0.000 1.070 49 V CB -0.897 30.866 31.823 -0.100 0.000 0.664 49 V HN 0.478 nan 8.190 nan 0.000 0.461 50 G N -1.147 107.583 108.800 -0.115 0.000 2.442 50 G HA2 -0.239 3.731 3.960 0.018 0.000 0.219 50 G HA3 -0.239 3.731 3.960 0.018 0.000 0.219 50 G C 1.749 176.601 174.900 -0.080 0.000 1.141 50 G CA 1.133 46.179 45.100 -0.090 0.000 0.763 50 G HN 0.580 nan 8.290 nan 0.000 0.554 51 S N 0.077 115.724 115.700 -0.088 0.000 2.383 51 S HA -0.037 4.443 4.470 0.018 0.000 0.227 51 S C 2.083 176.646 174.600 -0.062 0.000 1.026 51 S CA 0.801 58.961 58.200 -0.066 0.000 0.981 51 S CB -0.160 62.993 63.200 -0.078 0.000 0.818 51 S HN 0.223 nan 8.310 nan 0.000 0.472 52 L N 2.048 123.217 121.223 -0.090 0.000 2.072 52 L HA 0.131 4.482 4.340 0.018 0.000 0.205 52 L C 2.170 178.971 176.870 -0.115 0.000 1.079 52 L CA 1.514 56.300 54.840 -0.090 0.000 0.752 52 L CB -0.539 41.459 42.059 -0.102 0.000 0.906 52 L HN 0.085 nan 8.230 nan 0.000 0.436 53 R N -0.471 119.892 120.500 -0.227 0.000 2.105 53 R HA -0.210 4.140 4.340 0.018 0.000 0.239 53 R C 2.191 178.480 176.300 -0.018 0.000 1.135 53 R CA 1.581 57.471 56.100 -0.351 0.000 0.967 53 R CB -0.413 29.481 30.300 -0.676 0.000 0.861 53 R HN 0.521 nan 8.270 nan 0.000 0.442 54 E N 1.082 121.285 120.200 0.004 0.000 2.077 54 E HA -0.219 4.141 4.350 0.018 0.000 0.193 54 E C 1.944 178.591 176.600 0.079 0.000 0.989 54 E CA 1.122 57.566 56.400 0.074 0.000 0.800 54 E CB 0.096 29.827 29.700 0.051 0.000 0.746 54 E HN 0.281 nan 8.360 nan 0.000 0.452 55 R N 0.081 120.606 120.500 0.042 0.000 2.091 55 R HA -0.147 4.203 4.340 0.018 0.000 0.238 55 R C 2.530 178.876 176.300 0.077 0.000 1.136 55 R CA 1.534 57.661 56.100 0.045 0.000 0.959 55 R CB -0.379 29.930 30.300 0.015 0.000 0.856 55 R HN 0.320 nan 8.270 nan 0.000 0.437 56 I N 0.560 121.194 120.570 0.107 0.000 2.226 56 I HA -0.277 3.903 4.170 0.018 0.000 0.245 56 I C 2.144 178.370 176.117 0.182 0.000 1.100 56 I CA 0.983 62.380 61.300 0.161 0.000 1.374 56 I CB -0.170 37.997 38.000 0.278 0.000 1.057 56 I HN 0.107 nan 8.210 nan 0.000 0.413 57 I N 0.146 120.847 120.570 0.218 0.000 2.286 57 I HA -0.193 3.988 4.170 0.018 0.000 0.245 57 I C 2.645 178.858 176.117 0.161 0.000 1.104 57 I CA 1.368 62.789 61.300 0.202 0.000 1.397 57 I CB -1.260 36.886 38.000 0.243 0.000 1.072 57 I HN 0.142 nan 8.210 nan 0.000 0.417 58 S N 0.930 116.711 115.700 0.136 0.000 2.383 58 S HA -0.142 4.338 4.470 0.018 0.000 0.229 58 S C 2.194 176.866 174.600 0.119 0.000 1.030 58 S CA 1.537 59.806 58.200 0.115 0.000 1.002 58 S CB -0.191 63.058 63.200 0.081 0.000 0.829 58 S HN 0.416 nan 8.310 nan 0.000 0.467 59 S N 1.439 117.205 115.700 0.110 0.000 2.402 59 S HA 0.016 4.496 4.470 0.018 0.000 0.229 59 S C 1.742 176.430 174.600 0.147 0.000 1.021 59 S CA 0.578 58.843 58.200 0.109 0.000 0.974 59 S CB -0.336 62.909 63.200 0.075 0.000 0.800 59 S HN 0.347 nan 8.310 nan 0.000 0.484 60 L N 1.985 123.294 121.223 0.145 0.000 2.046 60 L HA -0.010 4.340 4.340 0.018 0.000 0.208 60 L C 1.881 178.884 176.870 0.222 0.000 1.077 60 L CA 1.589 56.533 54.840 0.173 0.000 0.747 60 L CB -0.550 41.578 42.059 0.116 0.000 0.896 60 L HN 0.278 nan 8.230 nan 0.000 0.432 61 L N -1.127 120.233 121.223 0.229 0.000 2.046 61 L HA -0.233 4.118 4.340 0.018 0.000 0.208 61 L C 2.523 179.577 176.870 0.307 0.000 1.077 61 L CA 1.504 56.543 54.840 0.332 0.000 0.747 61 L CB -0.620 41.608 42.059 0.281 0.000 0.896 61 L HN 0.256 nan 8.230 nan 0.000 0.432 62 I N -1.141 119.556 120.570 0.213 0.000 2.226 62 I HA -0.348 3.833 4.170 0.018 0.000 0.245 62 I C 2.641 178.888 176.117 0.217 0.000 1.100 62 I CA 1.421 62.830 61.300 0.182 0.000 1.374 62 I CB -0.434 37.648 38.000 0.136 0.000 1.057 62 I HN 0.184 nan 8.210 nan 0.000 0.413 63 Y N 2.019 122.370 120.300 0.085 0.000 2.081 63 Y HA -0.355 4.208 4.550 0.021 0.000 0.280 63 Y C 2.578 178.445 175.900 -0.056 0.000 1.163 63 Y CA 2.158 60.285 58.100 0.044 0.000 1.135 63 Y CB -0.351 38.117 38.460 0.013 0.000 0.970 63 Y HN 0.018 nan 8.280 nan 0.000 0.498 64 K N -1.281 118.932 120.400 -0.313 0.000 2.044 64 K HA -0.086 4.245 4.320 0.018 0.000 0.204 64 K C 1.454 177.776 176.600 -0.463 0.000 1.049 64 K CA 1.662 57.556 56.287 -0.655 0.000 0.945 64 K CB -0.357 31.632 32.500 -0.851 0.000 0.724 64 K HN 0.305 nan 8.250 nan 0.000 0.440 65 F N 0.171 120.171 119.950 0.083 0.000 2.731 65 F HA 0.335 4.873 4.527 0.018 0.000 0.298 65 F C 0.698 176.522 175.800 0.039 0.000 1.106 65 F CA 0.433 58.497 58.000 0.107 0.000 1.329 65 F CB 0.968 39.996 39.000 0.047 0.000 1.100 65 F HN 0.225 nan 8.300 nan 0.000 0.592 66 G N 1.072 109.995 108.800 0.204 0.000 2.719 66 G HA2 -0.199 3.771 3.960 0.018 0.000 0.686 66 G HA3 -0.199 3.771 3.960 0.018 0.000 0.686 66 G C 0.505 175.409 174.900 0.007 0.000 1.201 66 G CA -0.153 44.976 45.100 0.049 0.000 0.768 66 G HN 0.155 nan 8.290 nan 0.000 0.629 67 E N 1.242 121.451 120.200 0.015 0.000 2.204 67 E HA -0.167 4.194 4.350 0.018 0.000 0.194 67 E C 2.319 178.885 176.600 -0.057 0.000 0.989 67 E CA 1.688 58.087 56.400 -0.001 0.000 0.824 67 E CB -0.103 29.615 29.700 0.029 0.000 0.756 67 E HN 0.775 nan 8.360 nan 0.000 0.477 68 K N -0.244 120.107 120.400 -0.082 0.000 2.504 68 K HA -0.029 4.302 4.320 0.018 0.000 0.195 68 K C 0.733 177.211 176.600 -0.203 0.000 1.036 68 K CA 0.717 56.938 56.287 -0.111 0.000 0.984 68 K CB 0.047 32.492 32.500 -0.092 0.000 0.788 68 K HN -0.034 nan 8.250 nan 0.000 0.488 69 N N 0.893 119.407 118.700 -0.310 0.000 2.184 69 N HA 0.093 4.844 4.740 0.018 0.000 0.206 69 N C -0.902 174.278 175.510 -0.549 0.000 1.151 69 N CA -0.000 52.655 53.050 -0.657 0.000 0.878 69 N CB 1.431 39.188 38.487 -1.216 0.000 1.014 69 N HN -0.061 nan 8.380 nan 0.000 0.512 70 V N 1.103 120.860 119.914 -0.262 0.000 2.444 70 V HA 0.262 4.393 4.120 0.018 0.000 0.294 70 V C -0.105 175.931 176.094 -0.096 0.000 1.022 70 V CA -0.825 61.385 62.300 -0.150 0.000 0.850 70 V CB 2.556 34.352 31.823 -0.045 0.000 0.992 70 V HN -0.019 nan 8.190 nan 0.000 0.426 71 E N 2.389 122.540 120.200 -0.082 0.000 2.046 71 E HA 0.311 4.672 4.350 0.018 0.000 0.279 71 E C 0.733 177.314 176.600 -0.031 0.000 0.989 71 E CA -0.057 56.310 56.400 -0.054 0.000 0.798 71 E CB 1.111 30.780 29.700 -0.052 0.000 1.086 71 E HN 0.890 nan 8.360 nan 0.000 0.399 72 T N -0.217 114.325 114.554 -0.021 0.000 3.069 72 T HA -0.028 4.332 4.350 0.018 0.000 0.252 72 T C 0.494 175.188 174.700 -0.011 0.000 1.053 72 T CA -0.406 61.689 62.100 -0.009 0.000 0.964 72 T CB -0.009 68.859 68.868 0.000 0.000 1.005 72 T HN 0.367 nan 8.240 nan 0.000 0.532 73 D N 2.113 122.503 120.400 -0.016 0.000 3.032 73 D HA 0.224 4.874 4.640 0.018 0.000 0.241 73 D C -0.385 175.907 176.300 -0.014 0.000 1.196 73 D CA -0.465 53.527 54.000 -0.013 0.000 0.927 73 D CB -0.464 40.327 40.800 -0.014 0.000 1.129 73 D HN 0.262 nan 8.370 nan 0.000 0.458 74 L N 0.876 122.091 121.223 -0.014 0.000 2.309 74 L HA 0.421 4.772 4.340 0.018 0.000 0.282 74 L C -2.024 174.840 176.870 -0.009 0.000 1.036 74 L CA -1.892 52.938 54.840 -0.015 0.000 0.806 74 L CB 1.162 43.207 42.059 -0.023 0.000 1.220 74 L HN -0.105 nan 8.230 nan 0.000 0.429 75 P HA 0.070 nan 4.420 nan 0.000 0.266 75 P C 1.068 178.368 177.300 -0.001 0.000 1.195 75 P CA 0.003 63.102 63.100 -0.002 0.000 0.768 75 P CB 0.676 32.377 31.700 0.002 0.000 0.838 76 I N 2.054 122.621 120.570 -0.005 0.000 2.614 76 I HA -0.186 3.994 4.170 0.018 0.000 0.258 76 I C 1.298 177.414 176.117 -0.002 0.000 1.189 76 I CA 1.610 62.906 61.300 -0.008 0.000 1.462 76 I CB 0.004 37.993 38.000 -0.019 0.000 1.092 76 I HN 0.395 nan 8.210 nan 0.000 0.442 77 T N -2.642 111.915 114.554 0.005 0.000 3.163 77 T HA 0.111 4.471 4.350 0.018 0.000 0.252 77 T C 0.608 175.332 174.700 0.039 0.000 1.056 77 T CA -0.426 61.684 62.100 0.018 0.000 0.947 77 T CB -0.377 68.499 68.868 0.014 0.000 1.016 77 T HN 0.224 nan 8.240 nan 0.000 0.554 78 E N 4.027 124.246 120.200 0.032 0.000 2.558 78 E HA 0.132 4.492 4.350 0.018 0.000 0.255 78 E C -2.054 174.586 176.600 0.067 0.000 0.968 78 E CA -1.433 54.989 56.400 0.037 0.000 0.939 78 E CB 0.372 30.077 29.700 0.008 0.000 0.921 78 E HN 0.287 nan 8.360 nan 0.000 0.477 79 P HA 0.007 nan 4.420 nan 0.000 0.271 79 P C -0.390 176.988 177.300 0.130 0.000 1.216 79 P CA 0.191 63.374 63.100 0.137 0.000 0.771 79 P CB 1.028 32.834 31.700 0.178 0.000 0.864 80 E N 0.245 120.539 120.200 0.157 0.000 4.609 80 E HA -0.254 4.107 4.350 0.018 0.000 0.178 80 E C 0.337 176.960 176.600 0.038 0.000 1.274 80 E CA 1.314 57.816 56.400 0.171 0.000 2.344 80 E CB -1.588 28.333 29.700 0.368 0.000 1.833 80 E HN 0.469 nan 8.360 nan 0.000 0.404 81 I N 2.982 123.472 120.570 -0.134 0.000 2.471 81 I HA 0.003 4.184 4.170 0.018 0.000 0.286 81 I C 0.968 177.036 176.117 -0.083 0.000 1.079 81 I CA 0.310 61.466 61.300 -0.241 0.000 1.398 81 I CB 0.420 38.166 38.000 -0.424 0.000 1.403 81 I HN 0.166 nan 8.210 nan 0.000 0.530 82 D N 4.605 124.983 120.400 -0.037 0.000 2.422 82 D HA 0.196 4.847 4.640 0.018 0.000 0.218 82 D C 0.058 176.357 176.300 -0.002 0.000 1.047 82 D CA 0.737 54.740 54.000 0.005 0.000 0.885 82 D CB 1.468 42.297 40.800 0.048 0.000 1.035 82 D HN 0.275 nan 8.370 nan 0.000 0.502 83 V N 0.175 120.081 119.914 -0.014 0.000 3.225 83 V HA 0.304 4.434 4.120 0.018 0.000 0.293 83 V C -1.835 174.245 176.094 -0.024 0.000 1.405 83 V CA -0.760 61.536 62.300 -0.007 0.000 1.038 83 V CB 2.721 34.560 31.823 0.026 0.000 1.123 83 V HN -0.214 nan 8.190 nan 0.000 0.447 84 K N 3.573 123.955 120.400 -0.029 0.000 2.318 84 K HA 0.758 5.088 4.320 0.018 0.000 0.249 84 K C -1.708 174.864 176.600 -0.047 0.000 0.942 84 K CA -0.819 55.450 56.287 -0.030 0.000 0.808 84 K CB 2.462 34.942 32.500 -0.033 0.000 1.189 84 K HN 0.418 nan 8.250 nan 0.000 0.428 85 L N 3.438 124.641 121.223 -0.034 0.000 2.372 85 L HA 0.401 4.751 4.340 0.018 0.000 0.274 85 L C -0.907 175.980 176.870 0.029 0.000 0.988 85 L CA 0.041 54.828 54.840 -0.088 0.000 0.833 85 L CB 0.232 42.243 42.059 -0.079 0.000 1.236 85 L HN 0.737 nan 8.230 nan 0.000 0.410 86 F N 5.034 124.861 119.950 -0.206 0.000 3.048 86 F HA -0.147 4.391 4.527 0.019 0.000 0.269 86 F C 1.613 177.380 175.800 -0.054 0.000 0.960 86 F CA 1.345 59.255 58.000 -0.150 0.000 0.909 86 F CB -1.601 37.270 39.000 -0.215 0.000 0.837 86 F HN 0.909 nan 8.300 nan 0.000 0.768 87 G N -0.792 108.037 108.800 0.048 0.000 2.205 87 G HA2 -0.290 3.680 3.960 0.018 0.000 0.261 87 G HA3 -0.290 3.680 3.960 0.018 0.000 0.261 87 G C 0.291 175.226 174.900 0.058 0.000 0.980 87 G CA 0.298 45.425 45.100 0.046 0.000 0.632 87 G HN 0.948 nan 8.290 nan 0.000 0.533 88 S N 2.007 117.755 115.700 0.080 0.000 2.452 88 S HA 0.627 5.108 4.470 0.018 0.000 0.284 88 S C -2.064 172.572 174.600 0.060 0.000 1.171 88 S CA -1.227 57.027 58.200 0.091 0.000 1.064 88 S CB 1.238 64.510 63.200 0.122 0.000 0.967 88 S HN 0.145 nan 8.310 nan 0.000 0.484 89 P HA 0.248 nan 4.420 nan 0.000 0.267 89 P C -0.918 176.396 177.300 0.025 0.000 1.200 89 P CA 0.132 63.204 63.100 -0.046 0.000 0.772 89 P CB 0.338 31.906 31.700 -0.220 0.000 0.855 90 I N 0.641 121.204 120.570 -0.011 0.000 2.569 90 I HA 0.244 4.425 4.170 0.018 0.000 0.290 90 I C -0.073 176.076 176.117 0.054 0.000 1.088 90 I CA -0.724 60.617 61.300 0.070 0.000 1.047 90 I CB 2.224 40.274 38.000 0.084 0.000 1.237 90 I HN 0.185 nan 8.210 nan 0.000 0.421 91 S N 6.538 122.316 115.700 0.131 0.000 2.480 91 S HA 0.680 5.160 4.470 0.018 0.000 0.286 91 S C -0.669 174.032 174.600 0.167 0.000 1.180 91 S CA -0.374 57.914 58.200 0.148 0.000 1.075 91 S CB 0.435 63.770 63.200 0.225 0.000 0.996 91 S HN 0.421 nan 8.310 nan 0.000 0.487 92 I N 4.721 125.385 120.570 0.156 0.000 2.404 92 I HA 0.498 4.678 4.170 0.018 0.000 0.293 92 I C -0.141 176.083 176.117 0.178 0.000 0.992 92 I CA -0.531 60.876 61.300 0.179 0.000 1.149 92 I CB 1.752 39.853 38.000 0.169 0.000 1.315 92 I HN 0.517 nan 8.210 nan 0.000 0.446 93 K N 3.845 124.359 120.400 0.191 0.000 2.464 93 K HA 0.628 4.959 4.320 0.018 0.000 0.253 93 K C -0.920 175.793 176.600 0.189 0.000 0.933 93 K CA -0.814 55.578 56.287 0.175 0.000 0.801 93 K CB 2.707 35.291 32.500 0.140 0.000 1.271 93 K HN 0.697 nan 8.250 nan 0.000 0.430 94 T N -0.607 114.046 114.554 0.165 0.000 2.893 94 T HA 0.776 5.136 4.350 0.018 0.000 0.291 94 T C -0.813 173.953 174.700 0.111 0.000 1.028 94 T CA -0.813 61.386 62.100 0.164 0.000 0.995 94 T CB 1.209 70.163 68.868 0.144 0.000 1.051 94 T HN 0.477 nan 8.240 nan 0.000 0.470 95 I N 1.263 121.888 120.570 0.091 0.000 2.710 95 I HA 0.505 4.686 4.170 0.018 0.000 0.290 95 I C -0.941 175.196 176.117 0.033 0.000 1.318 95 I CA -0.034 61.301 61.300 0.058 0.000 1.045 95 I CB 2.502 40.528 38.000 0.043 0.000 1.307 95 I HN 0.913 nan 8.210 nan 0.000 0.424 96 T N 5.374 119.934 114.554 0.009 0.000 2.829 96 T HA 0.927 5.288 4.350 0.018 0.000 0.282 96 T C -0.163 174.556 174.700 0.032 0.000 0.990 96 T CA -0.095 61.986 62.100 -0.032 0.000 1.028 96 T CB 1.335 70.195 68.868 -0.014 0.000 0.951 96 T HN 1.102 nan 8.240 nan 0.000 0.460 97 G N 1.470 110.302 108.800 0.055 0.000 2.339 97 G HA2 0.157 4.127 3.960 0.018 0.000 0.302 97 G HA3 0.157 4.127 3.960 0.018 0.000 0.302 97 G C 0.136 175.150 174.900 0.191 0.000 1.425 97 G CA -0.845 44.308 45.100 0.089 0.000 0.899 97 G HN 0.507 nan 8.290 nan 0.000 0.619 98 K N -0.163 120.318 120.400 0.135 0.000 2.032 98 K HA -0.032 4.299 4.320 0.018 0.000 0.209 98 K C 0.499 177.229 176.600 0.216 0.000 1.048 98 K CA 1.651 58.034 56.287 0.159 0.000 0.927 98 K CB -0.029 32.525 32.500 0.090 0.000 0.712 98 K HN 0.546 nan 8.250 nan 0.000 0.441 99 E N -0.565 119.671 120.200 0.060 0.000 2.343 99 E HA 0.267 4.628 4.350 0.018 0.000 0.270 99 E C -2.751 173.705 176.600 -0.239 0.000 0.895 99 E CA -2.480 53.825 56.400 -0.159 0.000 0.767 99 E CB 1.605 31.237 29.700 -0.114 0.000 1.248 99 E HN -0.176 nan 8.360 nan 0.000 0.440 100 P HA 0.203 nan 4.420 nan 0.000 0.265 100 P C -1.401 175.803 177.300 -0.162 0.000 1.193 100 P CA 0.171 63.110 63.100 -0.268 0.000 0.765 100 P CB 0.647 32.156 31.700 -0.318 0.000 0.823 101 A N 2.453 125.213 122.820 -0.101 0.000 2.549 101 A HA 0.652 4.983 4.320 0.018 0.000 0.297 101 A C 0.650 178.194 177.584 -0.066 0.000 1.061 101 A CA -0.178 51.811 52.037 -0.081 0.000 0.690 101 A CB 1.027 19.992 19.000 -0.058 0.000 1.287 101 A HN 0.748 nan 8.150 nan 0.000 0.402 102 G N -0.009 108.746 108.800 -0.075 0.000 2.225 102 G HA2 -0.065 3.906 3.960 0.018 0.000 0.267 102 G HA3 -0.065 3.906 3.960 0.018 0.000 0.267 102 G C 0.268 175.109 174.900 -0.099 0.000 1.024 102 G CA 0.335 45.389 45.100 -0.077 0.000 0.784 102 G HN 1.541 nan 8.290 nan 0.000 0.507 103 V N -0.087 119.759 119.914 -0.114 0.000 2.572 103 V HA 0.317 4.448 4.120 0.018 0.000 0.291 103 V C 0.873 176.821 176.094 -0.243 0.000 1.039 103 V CA 0.053 62.275 62.300 -0.130 0.000 1.055 103 V CB 1.290 33.056 31.823 -0.095 0.000 0.969 103 V HN 0.347 nan 8.190 nan 0.000 0.482 104 K N 3.744 123.901 120.400 -0.405 0.000 2.174 104 K HA 0.454 4.785 4.320 0.018 0.000 0.275 104 K C 0.584 176.811 176.600 -0.622 0.000 1.015 104 K CA -0.189 55.675 56.287 -0.705 0.000 0.933 104 K CB 1.118 32.708 32.500 -1.517 0.000 1.025 104 K HN 0.479 nan 8.250 nan 0.000 0.463 105 L N 1.717 122.566 121.223 -0.623 0.000 2.408 105 L HA 0.360 4.711 4.340 0.018 0.000 0.215 105 L C 0.488 176.930 176.870 -0.712 0.000 1.081 105 L CA 0.196 54.683 54.840 -0.588 0.000 0.840 105 L CB 0.236 41.907 42.059 -0.648 0.000 1.002 105 L HN 0.523 nan 8.230 nan 0.000 0.468 106 I N -2.365 117.639 120.570 -0.942 0.000 2.842 106 I HA 0.127 4.308 4.170 0.018 0.000 0.297 106 I C -1.444 174.250 176.117 -0.705 0.000 1.380 106 I CA -0.610 60.214 61.300 -0.794 0.000 1.018 106 I CB 2.032 39.445 38.000 -0.978 0.000 1.311 106 I HN -0.009 nan 8.210 nan 0.000 0.439 107 W N 5.097 126.269 121.300 -0.214 0.000 3.221 107 W HA 0.306 4.977 4.660 0.018 0.000 0.436 107 W C 0.087 176.527 176.519 -0.131 0.000 0.913 107 W CA -0.309 56.947 57.345 -0.148 0.000 2.004 107 W CB 0.474 29.875 29.460 -0.097 0.000 1.007 107 W HN 0.268 nan 8.180 nan 0.000 0.838 108 T N 0.515 115.032 114.554 -0.061 0.000 2.767 108 T HA 0.210 4.570 4.350 0.018 0.000 0.284 108 T C 0.829 175.494 174.700 -0.058 0.000 0.973 108 T CA -0.347 61.721 62.100 -0.053 0.000 0.996 108 T CB 2.475 71.279 68.868 -0.106 0.000 0.927 108 T HN -0.158 nan 8.240 nan 0.000 0.456 109 V N 1.908 121.815 119.914 -0.012 0.000 3.379 109 V HA 0.076 4.207 4.120 0.018 0.000 0.249 109 V C 0.917 177.009 176.094 -0.004 0.000 1.184 109 V CA 0.065 62.359 62.300 -0.010 0.000 1.106 109 V CB 0.004 31.833 31.823 0.009 0.000 0.826 109 V HN 0.897 nan 8.190 nan 0.000 0.465 110 D N 0.835 121.238 120.400 0.004 0.000 2.586 110 D HA 0.092 4.743 4.640 0.018 0.000 0.234 110 D C 1.324 177.632 176.300 0.012 0.000 1.132 110 D CA 0.809 54.816 54.000 0.011 0.000 0.860 110 D CB 1.325 42.135 40.800 0.017 0.000 1.159 110 D HN 0.234 nan 8.370 nan 0.000 0.490 111 A N 3.190 126.019 122.820 0.015 0.000 1.902 111 A HA -0.164 4.166 4.320 0.018 0.000 0.217 111 A C 2.182 179.783 177.584 0.029 0.000 1.181 111 A CA 1.841 53.889 52.037 0.018 0.000 0.623 111 A CB -0.729 18.281 19.000 0.016 0.000 0.818 111 A HN 0.699 nan 8.150 nan 0.000 0.443 112 T N 0.169 114.741 114.554 0.030 0.000 2.708 112 T HA -0.108 4.252 4.350 0.018 0.000 0.266 112 T C 1.963 176.694 174.700 0.053 0.000 1.037 112 T CA 1.486 63.609 62.100 0.039 0.000 1.146 112 T CB -0.152 68.736 68.868 0.033 0.000 0.865 112 T HN 0.331 nan 8.240 nan 0.000 0.435 113 K N 1.476 121.906 120.400 0.050 0.000 2.097 113 K HA 0.118 4.448 4.320 0.018 0.000 0.206 113 K C 2.594 179.248 176.600 0.090 0.000 1.049 113 K CA 1.168 57.496 56.287 0.068 0.000 0.933 113 K CB -0.744 31.788 32.500 0.052 0.000 0.717 113 K HN 0.365 nan 8.250 nan 0.000 0.442 114 A N 1.789 124.643 122.820 0.056 0.000 1.902 114 A HA -0.187 4.144 4.320 0.018 0.000 0.217 114 A C 2.255 179.918 177.584 0.131 0.000 1.181 114 A CA 1.390 53.462 52.037 0.059 0.000 0.623 114 A CB -0.390 18.613 19.000 0.005 0.000 0.818 114 A HN 0.265 nan 8.150 nan 0.000 0.443 115 R N -0.727 119.832 120.500 0.099 0.000 2.073 115 R HA -0.169 4.181 4.340 0.018 0.000 0.234 115 R C 2.492 178.867 176.300 0.126 0.000 1.134 115 R CA 1.709 57.870 56.100 0.103 0.000 0.952 115 R CB -0.435 29.907 30.300 0.069 0.000 0.850 115 R HN 0.680 nan 8.270 nan 0.000 0.433 116 Q N -0.171 119.703 119.800 0.123 0.000 2.112 116 Q HA -0.223 4.127 4.340 0.018 0.000 0.206 116 Q C 1.879 177.980 176.000 0.169 0.000 0.987 116 Q CA 1.925 57.803 55.803 0.125 0.000 0.858 116 Q CB -0.264 28.542 28.738 0.114 0.000 0.905 116 Q HN 0.282 nan 8.270 nan 0.000 0.420 117 F N 0.942 120.931 119.950 0.065 0.000 2.075 117 F HA -0.256 4.281 4.527 0.017 0.000 0.297 117 F C 1.976 177.860 175.800 0.140 0.000 1.113 117 F CA 1.281 59.334 58.000 0.087 0.000 1.218 117 F CB -0.328 38.679 39.000 0.012 0.000 0.984 117 F HN 0.103 nan 8.300 nan 0.000 0.472 118 L N 0.817 122.208 121.223 0.281 0.000 2.043 118 L HA -0.227 4.124 4.340 0.018 0.000 0.212 118 L C 2.012 178.960 176.870 0.131 0.000 1.075 118 L CA 2.025 56.990 54.840 0.207 0.000 0.752 118 L CB -0.901 41.270 42.059 0.186 0.000 0.891 118 L HN 0.128 nan 8.230 nan 0.000 0.432 119 E N -0.889 119.371 120.200 0.099 0.000 2.435 119 E HA -0.032 4.328 4.350 0.018 0.000 0.195 119 E C 1.865 178.497 176.600 0.054 0.000 1.029 119 E CA 1.130 57.575 56.400 0.075 0.000 0.865 119 E CB -0.112 29.625 29.700 0.062 0.000 0.833 119 E HN 0.819 nan 8.360 nan 0.000 0.510 120 T N -4.142 110.426 114.554 0.023 0.000 2.989 120 T HA 0.029 4.389 4.350 0.018 0.000 0.250 120 T C 0.514 175.180 174.700 -0.057 0.000 0.981 120 T CA -0.542 61.554 62.100 -0.006 0.000 0.980 120 T CB -0.256 68.615 68.868 0.004 0.000 1.133 120 T HN 0.095 nan 8.240 nan 0.000 0.489 121 W N 4.529 125.576 121.300 -0.421 0.000 2.190 121 W HA 0.481 5.151 4.660 0.017 0.000 0.330 121 W C 0.030 176.286 176.519 -0.439 0.000 1.299 121 W CA 0.158 57.147 57.345 -0.593 0.000 1.215 121 W CB 0.400 29.061 29.460 -1.332 0.000 1.147 121 W HN 0.565 nan 8.180 nan 0.000 0.563 122 H N 2.870 121.026 119.070 -1.524 0.000 2.985 122 H HA 0.624 5.190 4.556 0.018 0.000 0.360 122 H C -2.798 171.010 175.328 -2.533 0.000 1.221 122 H CA -2.816 51.941 56.048 -2.152 0.000 1.121 122 H CB 1.311 30.190 29.762 -1.472 0.000 1.854 122 H HN 0.057 nan 8.280 nan 0.000 0.551 123 P HA 0.182 nan 4.420 nan 0.000 0.267 123 P C -0.156 176.523 177.300 -1.035 0.000 1.205 123 P CA -0.086 62.237 63.100 -1.295 0.000 0.765 123 P CB 1.073 32.394 31.700 -0.631 0.000 0.828 124 R N 1.605 121.502 120.500 -1.006 0.000 2.383 124 R HA 0.307 4.658 4.340 0.018 0.000 0.205 124 R C -0.083 175.785 176.300 -0.720 0.000 0.875 124 R CA 0.444 55.907 56.100 -1.062 0.000 1.039 124 R CB 0.305 29.507 30.300 -1.830 0.000 1.267 124 R HN 0.352 nan 8.270 nan 0.000 0.635 125 F N 1.360 121.271 119.950 -0.064 0.000 2.480 125 F HA 0.332 4.870 4.527 0.019 0.000 0.329 125 F C 0.020 175.848 175.800 0.048 0.000 1.091 125 F CA -2.055 55.954 58.000 0.015 0.000 0.972 125 F CB 0.828 39.858 39.000 0.050 0.000 1.150 125 F HN -0.235 nan 8.300 nan 0.000 0.467 126 D N 2.172 122.728 120.400 0.260 0.000 2.525 126 D HA 0.130 4.781 4.640 0.018 0.000 0.235 126 D C -0.511 175.937 176.300 0.248 0.000 1.137 126 D CA 0.449 54.589 54.000 0.234 0.000 0.868 126 D CB 0.847 41.811 40.800 0.273 0.000 1.180 126 D HN 0.323 nan 8.370 nan 0.000 0.465 127 L N 3.246 124.610 121.223 0.235 0.000 2.341 127 L HA 0.461 4.812 4.340 0.018 0.000 0.278 127 L C -0.993 176.035 176.870 0.264 0.000 1.005 127 L CA -0.478 54.497 54.840 0.226 0.000 0.818 127 L CB 1.374 43.544 42.059 0.185 0.000 1.259 127 L HN 0.293 nan 8.230 nan 0.000 0.418 128 I N 6.118 126.846 120.570 0.264 0.000 2.328 128 I HA 0.309 4.490 4.170 0.018 0.000 0.287 128 I C -0.952 175.344 176.117 0.299 0.000 1.012 128 I CA -0.577 60.913 61.300 0.316 0.000 1.195 128 I CB 1.514 39.711 38.000 0.329 0.000 1.350 128 I HN 0.465 nan 8.210 nan 0.000 0.464 129 L N 8.791 130.211 121.223 0.328 0.000 2.287 129 L HA 0.519 4.869 4.340 0.018 0.000 0.287 129 L C -0.642 176.467 176.870 0.398 0.000 1.022 129 L CA -0.348 54.669 54.840 0.297 0.000 0.814 129 L CB 1.549 43.726 42.059 0.197 0.000 1.217 129 L HN 0.266 nan 8.230 nan 0.000 0.420 130 V N 5.159 125.287 119.914 0.357 0.000 2.350 130 V HA 0.269 4.399 4.120 0.018 0.000 0.276 130 V C -0.061 176.241 176.094 0.347 0.000 1.028 130 V CA -0.545 61.993 62.300 0.397 0.000 0.860 130 V CB 0.792 32.869 31.823 0.424 0.000 0.990 130 V HN 0.782 nan 8.190 nan 0.000 0.453 131 H N 6.149 125.384 119.070 0.276 0.000 2.690 131 H HA 0.518 5.085 4.556 0.018 0.000 0.289 131 H C -0.760 174.529 175.328 -0.065 0.000 1.089 131 H CA -0.797 55.323 56.048 0.120 0.000 1.299 131 H CB 0.732 30.617 29.762 0.206 0.000 1.405 131 H HN 0.579 nan 8.280 nan 0.000 0.463 132 I N 4.794 125.076 120.570 -0.480 0.000 2.385 132 I HA 0.078 4.258 4.170 0.018 0.000 0.294 132 I C 0.114 175.560 176.117 -1.119 0.000 0.988 132 I CA -0.391 60.022 61.300 -1.479 0.000 1.265 132 I CB 1.151 38.391 38.000 -1.267 0.000 1.388 132 I HN 0.592 nan 8.210 nan 0.000 0.480 133 N N 6.370 124.265 118.700 -1.342 0.000 2.751 133 N HA 0.205 4.956 4.740 0.018 0.000 0.238 133 N C -1.535 173.817 175.510 -0.263 0.000 1.351 133 N CA -0.548 52.183 53.050 -0.531 0.000 0.751 133 N CB 0.502 38.786 38.487 -0.339 0.000 1.342 133 N HN 0.411 nan 8.380 nan 0.000 0.540 134 W N 2.328 123.575 121.300 -0.089 0.000 2.295 134 W HA 0.094 4.763 4.660 0.014 0.000 0.335 134 W C 1.323 177.901 176.519 0.099 0.000 1.351 134 W CA 0.274 57.657 57.345 0.063 0.000 1.273 134 W CB 0.521 30.000 29.460 0.031 0.000 1.214 134 W HN 0.509 nan 8.180 nan 0.000 0.563 135 S N 0.425 116.381 115.700 0.426 0.000 3.382 135 S HA -0.231 4.250 4.470 0.018 0.000 0.293 135 S C 0.052 174.763 174.600 0.186 0.000 1.262 135 S CA 1.089 59.446 58.200 0.261 0.000 0.969 135 S CB -1.603 61.717 63.200 0.200 0.000 1.136 135 S HN 0.574 nan 8.310 nan 0.000 0.635 136 S N -1.317 114.498 115.700 0.193 0.000 2.929 136 S HA 0.800 5.280 4.470 0.018 0.000 0.311 136 S C -1.835 172.857 174.600 0.153 0.000 1.213 136 S CA -0.649 57.633 58.200 0.136 0.000 0.908 136 S CB 0.915 64.178 63.200 0.106 0.000 1.287 136 S HN 0.475 nan 8.310 nan 0.000 0.594 137 L N 1.751 123.041 121.223 0.111 0.000 2.275 137 L HA 0.827 5.178 4.340 0.018 0.000 0.288 137 L C 0.364 177.290 176.870 0.094 0.000 1.046 137 L CA 0.691 55.591 54.840 0.100 0.000 0.805 137 L CB 0.640 42.743 42.059 0.074 0.000 1.193 137 L HN 0.793 nan 8.230 nan 0.000 0.426 138 G N 2.250 111.147 108.800 0.161 0.000 3.214 138 G HA2 0.825 4.796 3.960 0.018 0.000 0.188 138 G HA3 0.825 4.796 3.960 0.018 0.000 0.188 138 G C -0.705 174.331 174.900 0.226 0.000 1.126 138 G CA -0.298 44.839 45.100 0.062 0.000 0.796 138 G HN 1.046 nan 8.290 nan 0.000 0.631 139 G N -2.291 106.725 108.800 0.360 0.000 2.368 139 G HA2 0.560 4.530 3.960 0.018 0.000 0.293 139 G HA3 0.560 4.530 3.960 0.018 0.000 0.293 139 G C -2.027 173.028 174.900 0.259 0.000 1.467 139 G CA 0.241 45.431 45.100 0.151 0.000 0.804 139 G HN 1.445 nan 8.290 nan 0.000 0.535 140 V N 0.129 120.076 119.914 0.054 0.000 2.513 140 V HA 0.846 4.977 4.120 0.018 0.000 0.299 140 V C -1.392 174.830 176.094 0.213 0.000 1.035 140 V CA -0.832 61.611 62.300 0.238 0.000 0.889 140 V CB 1.134 33.058 31.823 0.169 0.000 0.988 140 V HN 0.668 nan 8.190 nan 0.000 0.440 141 Y N 5.850 126.387 120.300 0.395 0.000 2.409 141 Y HA 0.492 5.052 4.550 0.017 0.000 0.343 141 Y C -0.747 175.250 175.900 0.162 0.000 0.973 141 Y CA -0.666 57.594 58.100 0.267 0.000 1.064 141 Y CB 1.912 40.463 38.460 0.153 0.000 1.207 141 Y HN 0.707 nan 8.280 nan 0.000 0.452 142 Y N 4.995 125.123 120.300 -0.287 0.000 2.385 142 Y HA 0.581 5.142 4.550 0.019 0.000 0.341 142 Y C -1.121 174.662 175.900 -0.196 0.000 0.965 142 Y CA -2.127 55.702 58.100 -0.452 0.000 1.180 142 Y CB 0.216 37.990 38.460 -1.144 0.000 1.139 142 Y HN 0.517 nan 8.280 nan 0.000 0.502 143 I N 10.134 130.624 120.570 -0.133 0.000 2.388 143 I HA 0.316 4.496 4.170 0.018 0.000 0.281 143 I C -2.352 173.559 176.117 -0.344 0.000 1.046 143 I CA -2.183 58.965 61.300 -0.254 0.000 1.187 143 I CB 1.175 39.146 38.000 -0.047 0.000 1.351 143 I HN 0.464 nan 8.210 nan 0.000 0.472 144 P HA -0.024 nan 4.420 nan 0.000 0.267 144 P C 0.257 177.290 177.300 -0.446 0.000 1.200 144 P CA -0.034 62.660 63.100 -0.677 0.000 0.772 144 P CB 0.537 31.401 31.700 -1.394 0.000 0.855 145 D N 2.206 122.466 120.400 -0.234 0.000 2.172 145 D HA -0.279 4.372 4.640 0.018 0.000 0.196 145 D C 1.536 177.759 176.300 -0.128 0.000 0.999 145 D CA 2.109 56.033 54.000 -0.127 0.000 0.856 145 D CB -1.530 39.244 40.800 -0.044 0.000 0.934 145 D HN 0.595 nan 8.370 nan 0.000 0.453 146 Y N -0.006 120.276 120.300 -0.030 0.000 2.373 146 Y HA 0.114 4.675 4.550 0.018 0.000 0.293 146 Y C 2.385 178.271 175.900 -0.023 0.000 1.129 146 Y CA 0.245 58.324 58.100 -0.034 0.000 1.226 146 Y CB -0.925 37.517 38.460 -0.030 0.000 1.000 146 Y HN -0.082 nan 8.280 nan 0.000 0.549 147 V N 1.239 121.056 119.914 -0.163 0.000 2.307 147 V HA -0.303 3.828 4.120 0.018 0.000 0.245 147 V C 2.405 178.518 176.094 0.030 0.000 1.045 147 V CA 2.285 64.558 62.300 -0.045 0.000 1.024 147 V CB -0.785 30.945 31.823 -0.155 0.000 0.651 147 V HN 0.455 nan 8.190 nan 0.000 0.449 148 Q N -0.527 119.280 119.800 0.011 0.000 2.061 148 Q HA -0.308 4.042 4.340 0.018 0.000 0.204 148 Q C 2.331 178.377 176.000 0.076 0.000 0.984 148 Q CA 2.016 57.891 55.803 0.120 0.000 0.846 148 Q CB -0.245 28.549 28.738 0.093 0.000 0.902 148 Q HN 0.548 nan 8.270 nan 0.000 0.421 149 Q N 0.685 120.479 119.800 -0.010 0.000 2.167 149 Q HA -0.102 4.249 4.340 0.018 0.000 0.202 149 Q C 1.866 177.907 176.000 0.068 0.000 0.970 149 Q CA 1.280 57.065 55.803 -0.030 0.000 0.855 149 Q CB 0.025 28.729 28.738 -0.057 0.000 0.911 149 Q HN 0.139 nan 8.270 nan 0.000 0.438 150 R N -0.305 120.247 120.500 0.087 0.000 2.090 150 R HA -0.063 4.287 4.340 0.018 0.000 0.228 150 R C 1.737 178.105 176.300 0.113 0.000 1.110 150 R CA 1.110 57.263 56.100 0.089 0.000 0.973 150 R CB -0.125 30.227 30.300 0.088 0.000 0.869 150 R HN 0.321 nan 8.270 nan 0.000 0.440 151 I N 0.455 121.124 120.570 0.165 0.000 2.226 151 I HA -0.267 3.913 4.170 0.018 0.000 0.245 151 I C 2.234 178.512 176.117 0.268 0.000 1.100 151 I CA 1.073 62.507 61.300 0.223 0.000 1.374 151 I CB -1.289 36.891 38.000 0.300 0.000 1.057 151 I HN 0.100 nan 8.210 nan 0.000 0.413 152 F N 2.330 122.313 119.950 0.054 0.000 2.126 152 F HA -0.260 4.277 4.527 0.018 0.000 0.299 152 F C 2.211 177.963 175.800 -0.080 0.000 1.096 152 F CA 1.800 59.696 58.000 -0.174 0.000 1.255 152 F CB -0.164 38.498 39.000 -0.562 0.000 0.997 152 F HN 0.098 nan 8.300 nan 0.000 0.479 153 D N 0.210 120.679 120.400 0.115 0.000 2.144 153 D HA -0.161 4.490 4.640 0.018 0.000 0.199 153 D C 2.129 178.409 176.300 -0.033 0.000 0.984 153 D CA 1.514 55.530 54.000 0.026 0.000 0.834 153 D CB -0.313 40.512 40.800 0.042 0.000 0.955 153 D HN 0.496 nan 8.370 nan 0.000 0.465 154 E N -0.189 120.011 120.200 -0.000 0.000 2.112 154 E HA -0.033 4.327 4.350 0.018 0.000 0.190 154 E C 2.201 178.785 176.600 -0.027 0.000 0.979 154 E CA 0.568 56.965 56.400 -0.005 0.000 0.814 154 E CB 0.154 29.869 29.700 0.025 0.000 0.762 154 E HN 0.451 nan 8.360 nan 0.000 0.460 155 I N -3.648 116.901 120.570 -0.034 0.000 3.939 155 I HA 0.366 4.546 4.170 0.018 0.000 0.313 155 I C 0.860 176.908 176.117 -0.116 0.000 1.274 155 I CA 0.272 61.548 61.300 -0.040 0.000 1.301 155 I CB 0.502 38.514 38.000 0.020 0.000 1.105 155 I HN 0.022 nan 8.210 nan 0.000 0.427 156 G N 3.226 111.867 108.800 -0.264 0.000 2.712 156 G HA2 -0.260 3.710 3.960 0.018 0.000 0.686 156 G HA3 -0.260 3.710 3.960 0.018 0.000 0.686 156 G C 0.390 174.989 174.900 -0.502 0.000 1.321 156 G CA 0.030 44.885 45.100 -0.409 0.000 0.813 156 G HN 0.663 nan 8.290 nan 0.000 0.599 157 K N -0.508 119.546 120.400 -0.576 0.000 2.103 157 K HA -0.129 4.202 4.320 0.018 0.000 0.207 157 K C 1.315 177.911 176.600 -0.006 0.000 1.048 157 K CA 2.081 58.214 56.287 -0.257 0.000 0.930 157 K CB -0.060 32.441 32.500 0.002 0.000 0.716 157 K HN 0.445 nan 8.250 nan 0.000 0.444 158 D N 0.978 121.359 120.400 -0.033 0.000 2.269 158 D HA -0.044 4.606 4.640 0.018 0.000 0.208 158 D C 1.494 177.807 176.300 0.022 0.000 0.963 158 D CA 0.885 54.893 54.000 0.013 0.000 0.864 158 D CB 0.209 41.008 40.800 -0.003 0.000 0.936 158 D HN 0.389 nan 8.370 nan 0.000 0.505 159 K N -0.620 119.787 120.400 0.011 0.000 2.334 159 K HA -0.002 4.329 4.320 0.018 0.000 0.195 159 K C 1.669 178.308 176.600 0.065 0.000 1.045 159 K CA -0.074 56.225 56.287 0.021 0.000 1.004 159 K CB 0.373 32.872 32.500 -0.002 0.000 0.837 159 K HN 0.145 nan 8.250 nan 0.000 0.510 160 Y N 1.266 121.556 120.300 -0.017 0.000 2.314 160 Y HA 0.126 4.686 4.550 0.017 0.000 0.294 160 Y C 0.620 176.593 175.900 0.121 0.000 1.119 160 Y CA 0.586 58.734 58.100 0.079 0.000 1.179 160 Y CB 0.573 39.131 38.460 0.164 0.000 1.025 160 Y HN -0.191 nan 8.280 nan 0.000 0.541 161 I N 1.836 122.596 120.570 0.317 0.000 2.378 161 I HA 0.225 4.405 4.170 0.018 0.000 0.291 161 I C -0.552 175.630 176.117 0.108 0.000 0.992 161 I CA -0.742 60.704 61.300 0.244 0.000 1.154 161 I CB 1.588 39.786 38.000 0.331 0.000 1.315 161 I HN -0.166 nan 8.210 nan 0.000 0.448 162 K N 7.667 128.089 120.400 0.037 0.000 2.339 162 K HA 0.513 4.844 4.320 0.018 0.000 0.264 162 K C -0.911 175.680 176.600 -0.014 0.000 0.986 162 K CA -0.615 55.673 56.287 0.001 0.000 0.866 162 K CB 1.129 33.608 32.500 -0.034 0.000 1.103 162 K HN 0.582 nan 8.250 nan 0.000 0.441 163 L N 5.426 126.651 121.223 0.004 0.000 2.452 163 L HA 0.213 4.563 4.340 0.018 0.000 0.267 163 L C -1.981 174.872 176.870 -0.028 0.000 1.188 163 L CA -2.038 52.798 54.840 -0.005 0.000 0.821 163 L CB 0.377 42.446 42.059 0.017 0.000 1.102 163 L HN 0.496 nan 8.230 nan 0.000 0.470 164 P HA -0.028 nan 4.420 nan 0.000 0.264 164 P C -0.829 176.461 177.300 -0.017 0.000 1.193 164 P CA 0.022 63.101 63.100 -0.035 0.000 0.763 164 P CB 0.336 32.014 31.700 -0.036 0.000 0.810 165 K N 4.312 124.703 120.400 -0.015 0.000 2.349 165 K HA 0.055 4.385 4.320 0.018 0.000 0.288 165 K C 0.071 176.669 176.600 -0.003 0.000 1.058 165 K CA -0.100 56.182 56.287 -0.008 0.000 0.953 165 K CB 0.306 32.802 32.500 -0.008 0.000 0.997 165 K HN 0.474 nan 8.250 nan 0.000 0.477 166 Q N 1.282 121.081 119.800 -0.000 0.000 2.364 166 Q HA 0.101 4.452 4.340 0.018 0.000 0.267 166 Q C 0.868 176.869 176.000 0.002 0.000 0.999 166 Q CA 0.898 56.702 55.803 0.002 0.000 0.886 166 Q CB 0.733 29.473 28.738 0.004 0.000 1.243 166 Q HN 1.006 nan 8.270 nan 0.000 0.415 167 G N 1.420 110.221 108.800 0.002 0.000 2.176 167 G HA2 -0.280 3.690 3.960 0.018 0.000 0.253 167 G HA3 -0.280 3.690 3.960 0.018 0.000 0.253 167 G C 0.263 175.164 174.900 0.002 0.000 0.979 167 G CA 0.351 45.453 45.100 0.002 0.000 0.641 167 G HN 0.752 nan 8.290 nan 0.000 0.530 168 T N -2.529 112.026 114.554 0.002 0.000 2.905 168 T HA 0.648 5.009 4.350 0.018 0.000 0.283 168 T C -0.233 174.469 174.700 0.004 0.000 1.031 168 T CA -0.126 61.975 62.100 0.002 0.000 1.002 168 T CB 2.091 70.959 68.868 0.001 0.000 1.200 168 T HN 0.401 nan 8.240 nan 0.000 0.560 169 N N 2.466 121.169 118.700 0.005 0.000 2.936 169 N HA 0.427 5.177 4.740 0.018 0.000 0.243 169 N C -2.280 173.238 175.510 0.013 0.000 1.149 169 N CA -1.704 51.351 53.050 0.008 0.000 0.914 169 N CB 0.187 38.678 38.487 0.007 0.000 1.179 169 N HN 0.600 nan 8.380 nan 0.000 0.502 170 P HA 0.513 nan 4.420 nan 0.000 0.310 170 P C -0.062 177.263 177.300 0.042 0.000 1.309 170 P CA -0.381 62.731 63.100 0.020 0.000 0.769 170 P CB 1.652 33.353 31.700 0.002 0.000 1.327 171 R N -1.764 118.778 120.500 0.070 0.000 2.531 171 R HA 0.478 4.829 4.340 0.018 0.000 0.316 171 R C 0.690 177.094 176.300 0.174 0.000 0.955 171 R CA 0.205 56.398 56.100 0.156 0.000 1.120 171 R CB 0.677 31.125 30.300 0.246 0.000 1.361 171 R HN 0.839 nan 8.270 nan 0.000 0.534 172 G N -0.493 108.305 108.800 -0.002 0.000 2.323 172 G HA2 0.140 4.110 3.960 0.018 0.000 0.291 172 G HA3 0.140 4.110 3.960 0.018 0.000 0.291 172 G C -1.640 173.120 174.900 -0.234 0.000 1.278 172 G CA -0.713 44.298 45.100 -0.149 0.000 0.860 172 G HN -0.131 nan 8.290 nan 0.000 0.504 173 V N 1.008 120.699 119.914 -0.371 0.000 2.465 173 V HA 0.481 4.612 4.120 0.018 0.000 0.279 173 V C 0.205 176.067 176.094 -0.387 0.000 1.045 173 V CA -0.154 61.935 62.300 -0.352 0.000 0.938 173 V CB 1.080 32.610 31.823 -0.489 0.000 0.986 173 V HN 0.679 nan 8.190 nan 0.000 0.467 174 E N 2.891 122.944 120.200 -0.246 0.000 2.235 174 E HA 0.523 4.883 4.350 0.018 0.000 0.265 174 E C -0.501 176.003 176.600 -0.160 0.000 0.940 174 E CA -0.928 55.334 56.400 -0.229 0.000 0.819 174 E CB 2.867 32.466 29.700 -0.168 0.000 1.206 174 E HN 0.636 nan 8.360 nan 0.000 0.409 175 I N 1.876 122.347 120.570 -0.165 0.000 2.529 175 I HA 0.027 4.208 4.170 0.018 0.000 0.284 175 I C 0.268 176.287 176.117 -0.164 0.000 1.082 175 I CA -0.036 61.173 61.300 -0.151 0.000 1.406 175 I CB 0.643 38.535 38.000 -0.180 0.000 1.405 175 I HN 0.581 nan 8.210 nan 0.000 0.548 176 S N 5.466 121.062 115.700 -0.173 0.000 2.579 176 S HA 0.105 4.586 4.470 0.018 0.000 0.275 176 S C 0.863 175.367 174.600 -0.159 0.000 1.345 176 S CA -0.576 57.542 58.200 -0.136 0.000 1.031 176 S CB 0.907 64.045 63.200 -0.104 0.000 0.892 176 S HN 0.753 nan 8.310 nan 0.000 0.529 177 N N 1.551 120.181 118.700 -0.117 0.000 2.166 177 N HA -0.136 4.615 4.740 0.018 0.000 0.186 177 N C 1.686 177.125 175.510 -0.119 0.000 1.019 177 N CA 1.434 54.415 53.050 -0.115 0.000 0.856 177 N CB -0.623 37.811 38.487 -0.088 0.000 0.993 177 N HN 0.930 nan 8.380 nan 0.000 0.426 178 E N 1.108 121.246 120.200 -0.104 0.000 2.038 178 E HA -0.182 4.179 4.350 0.018 0.000 0.195 178 E C 1.788 178.313 176.600 -0.124 0.000 1.000 178 E CA 1.420 57.765 56.400 -0.092 0.000 0.803 178 E CB -0.093 29.566 29.700 -0.068 0.000 0.750 178 E HN 0.259 nan 8.360 nan 0.000 0.448 179 A N 1.207 123.911 122.820 -0.193 0.000 1.908 179 A HA -0.180 4.151 4.320 0.018 0.000 0.218 179 A C 2.202 179.622 177.584 -0.272 0.000 1.181 179 A CA 1.518 53.369 52.037 -0.310 0.000 0.627 179 A CB -0.750 17.805 19.000 -0.742 0.000 0.818 179 A HN 0.411 nan 8.150 nan 0.000 0.445 180 L N 0.003 121.075 121.223 -0.251 0.000 2.017 180 L HA -0.141 4.209 4.340 0.018 0.000 0.208 180 L C 2.313 179.085 176.870 -0.163 0.000 1.073 180 L CA 2.648 57.371 54.840 -0.195 0.000 0.745 180 L CB -0.606 41.342 42.059 -0.184 0.000 0.894 180 L HN 0.475 nan 8.230 nan 0.000 0.432 181 K N -0.525 119.788 120.400 -0.144 0.000 2.032 181 K HA -0.227 4.103 4.320 0.018 0.000 0.209 181 K C 1.959 178.507 176.600 -0.087 0.000 1.048 181 K CA 1.983 58.199 56.287 -0.118 0.000 0.927 181 K CB -0.132 32.314 32.500 -0.089 0.000 0.712 181 K HN 0.502 nan 8.250 nan 0.000 0.441 182 E N 0.637 120.794 120.200 -0.070 0.000 2.077 182 E HA -0.186 4.175 4.350 0.018 0.000 0.193 182 E C 2.098 178.687 176.600 -0.019 0.000 0.989 182 E CA 1.577 57.958 56.400 -0.031 0.000 0.800 182 E CB -0.276 29.418 29.700 -0.011 0.000 0.746 182 E HN 0.562 nan 8.360 nan 0.000 0.452 183 I N -1.808 118.745 120.570 -0.029 0.000 2.394 183 I HA -0.180 4.000 4.170 0.018 0.000 0.251 183 I C 2.228 178.316 176.117 -0.049 0.000 1.136 183 I CA 1.212 62.506 61.300 -0.011 0.000 1.425 183 I CB -0.268 37.750 38.000 0.030 0.000 1.079 183 I HN 0.020 nan 8.210 nan 0.000 0.425 184 M N 1.459 120.995 119.600 -0.107 0.000 2.319 184 M HA -0.075 4.416 4.480 0.018 0.000 0.265 184 M C 1.976 178.259 176.300 -0.028 0.000 1.068 184 M CA 2.096 57.292 55.300 -0.174 0.000 1.118 184 M CB -0.353 32.012 32.600 -0.392 0.000 1.395 184 M HN 0.535 nan 8.290 nan 0.000 0.435 185 T N -3.594 110.953 114.554 -0.012 0.000 3.069 185 T HA 0.078 4.438 4.350 0.018 0.000 0.252 185 T C 0.499 175.220 174.700 0.036 0.000 1.053 185 T CA -0.471 61.650 62.100 0.035 0.000 0.964 185 T CB -0.160 68.720 68.868 0.020 0.000 1.005 185 T HN 0.200 nan 8.240 nan 0.000 0.532 186 D N 1.898 122.311 120.400 0.021 0.000 2.506 186 D HA -0.057 4.593 4.640 0.018 0.000 0.234 186 D C 1.034 177.350 176.300 0.027 0.000 1.143 186 D CA 0.279 54.292 54.000 0.022 0.000 0.871 186 D CB 1.091 41.897 40.800 0.011 0.000 1.190 186 D HN 0.252 nan 8.370 nan 0.000 0.459 187 E N 2.331 122.550 120.200 0.031 0.000 2.265 187 E HA -0.182 4.179 4.350 0.018 0.000 0.196 187 E C 1.196 177.813 176.600 0.028 0.000 0.996 187 E CA 1.359 57.779 56.400 0.033 0.000 0.832 187 E CB 0.138 29.858 29.700 0.033 0.000 0.756 187 E HN 0.545 nan 8.360 nan 0.000 0.491 188 E N -0.680 119.534 120.200 0.024 0.000 2.478 188 E HA 0.036 4.397 4.350 0.018 0.000 0.194 188 E C -0.146 176.396 176.600 -0.096 0.000 1.045 188 E CA 0.156 56.565 56.400 0.015 0.000 0.868 188 E CB 0.403 30.171 29.700 0.113 0.000 0.885 188 E HN 0.046 nan 8.360 nan 0.000 0.505 189 T N 1.547 116.047 114.554 -0.090 0.000 2.884 189 T HA 0.254 4.615 4.350 0.018 0.000 0.298 189 T C 0.077 174.739 174.700 -0.063 0.000 0.998 189 T CA 0.246 62.267 62.100 -0.132 0.000 1.124 189 T CB 0.681 69.535 68.868 -0.023 0.000 0.931 189 T HN -0.019 nan 8.240 nan 0.000 0.531 190 M N 2.552 122.075 119.600 -0.129 0.000 2.578 190 M HA 0.569 5.060 4.480 0.018 0.000 0.321 190 M C -0.062 176.240 176.300 0.003 0.000 1.182 190 M CA -0.731 54.548 55.300 -0.034 0.000 0.965 190 M CB 2.090 34.675 32.600 -0.024 0.000 1.694 190 M HN 0.738 nan 8.290 nan 0.000 0.461 191 S N 1.455 117.219 115.700 0.106 0.000 2.579 191 S HA 0.779 5.260 4.470 0.018 0.000 0.272 191 S C -1.103 173.557 174.600 0.100 0.000 1.141 191 S CA -0.958 57.253 58.200 0.018 0.000 0.843 191 S CB 1.477 64.385 63.200 -0.488 0.000 1.122 191 S HN 0.659 nan 8.310 nan 0.000 0.468 192 I N 1.592 122.160 120.570 -0.004 0.000 2.410 192 I HA 0.390 4.570 4.170 0.018 0.000 0.286 192 I C -0.042 175.978 176.117 -0.161 0.000 1.009 192 I CA -0.674 60.567 61.300 -0.098 0.000 1.111 192 I CB 1.710 39.595 38.000 -0.191 0.000 1.262 192 I HN 0.483 nan 8.210 nan 0.000 0.443 193 K N 6.660 126.979 120.400 -0.134 0.000 2.270 193 K HA 0.582 4.913 4.320 0.018 0.000 0.276 193 K C -0.655 175.834 176.600 -0.186 0.000 1.023 193 K CA -0.289 55.924 56.287 -0.122 0.000 0.955 193 K CB 1.581 34.045 32.500 -0.060 0.000 0.975 193 K HN 0.516 nan 8.250 nan 0.000 0.471 194 I N 2.040 122.466 120.570 -0.239 0.000 2.499 194 I HA 0.145 4.325 4.170 0.018 0.000 0.288 194 I C -0.015 175.824 176.117 -0.464 0.000 1.048 194 I CA -0.560 60.446 61.300 -0.489 0.000 1.062 194 I CB 2.177 39.622 38.000 -0.924 0.000 1.238 194 I HN 0.339 nan 8.210 nan 0.000 0.426 195 E N 5.310 125.289 120.200 -0.369 0.000 2.089 195 E HA 0.119 4.479 4.350 0.018 0.000 0.284 195 E C -1.283 175.168 176.600 -0.248 0.000 1.023 195 E CA -0.408 55.873 56.400 -0.199 0.000 0.819 195 E CB 0.872 30.518 29.700 -0.090 0.000 1.076 195 E HN 0.416 nan 8.360 nan 0.000 0.396 196 W N 4.344 125.602 121.300 -0.070 0.000 1.606 196 W HA 0.117 4.786 4.660 0.015 0.000 0.455 196 W C 0.153 176.794 176.519 0.203 0.000 0.711 196 W CA -0.596 56.714 57.345 -0.058 0.000 1.876 196 W CB 0.195 29.443 29.460 -0.354 0.000 1.776 196 W HN -0.044 nan 8.180 nan 0.000 0.229 197 K N 1.982 122.556 120.400 0.290 0.000 2.234 197 K HA 0.252 4.582 4.320 0.018 0.000 0.282 197 K C 0.185 176.994 176.600 0.348 0.000 1.039 197 K CA -0.775 55.677 56.287 0.276 0.000 0.928 197 K CB 0.757 33.337 32.500 0.133 0.000 1.039 197 K HN 0.177 nan 8.250 nan 0.000 0.470 198 K N 0.877 121.451 120.400 0.290 0.000 2.144 198 K HA 0.294 4.624 4.320 0.018 0.000 0.270 198 K C -0.179 176.495 176.600 0.123 0.000 1.005 198 K CA -0.160 56.234 56.287 0.179 0.000 0.932 198 K CB 0.913 33.412 32.500 -0.001 0.000 1.021 198 K HN 0.448 nan 8.250 nan 0.000 0.462 199 T N 1.798 116.424 114.554 0.120 0.000 2.925 199 T HA 0.260 4.621 4.350 0.018 0.000 0.285 199 T C -0.450 174.297 174.700 0.078 0.000 1.021 199 T CA -0.846 61.324 62.100 0.115 0.000 1.042 199 T CB 0.809 69.801 68.868 0.206 0.000 1.037 199 T HN 0.404 nan 8.240 nan 0.000 0.481 200 N N 2.217 120.954 118.700 0.062 0.000 2.411 200 N HA 0.429 5.180 4.740 0.018 0.000 0.259 200 N C -0.703 174.846 175.510 0.066 0.000 1.103 200 N CA -0.288 52.791 53.050 0.048 0.000 0.954 200 N CB 0.701 39.208 38.487 0.034 0.000 1.085 200 N HN 0.482 nan 8.380 nan 0.000 0.485 201 V N 0.342 120.293 119.914 0.061 0.000 2.686 201 V HA 0.546 4.676 4.120 0.018 0.000 0.306 201 V C -0.627 175.516 176.094 0.081 0.000 1.065 201 V CA -0.940 61.407 62.300 0.079 0.000 0.894 201 V CB 2.240 34.100 31.823 0.062 0.000 1.004 201 V HN 0.313 nan 8.190 nan 0.000 0.424 202 Q N 2.976 122.837 119.800 0.102 0.000 2.333 202 Q HA 0.663 5.014 4.340 0.018 0.000 0.267 202 Q C -1.894 174.223 176.000 0.195 0.000 1.012 202 Q CA -0.424 55.448 55.803 0.115 0.000 0.824 202 Q CB 2.520 31.302 28.738 0.073 0.000 1.290 202 Q HN 0.997 nan 8.270 nan 0.000 0.449 203 Y N 2.158 122.465 120.300 0.011 0.000 2.573 203 Y HA 0.364 4.923 4.550 0.015 0.000 0.328 203 Y C -1.840 174.072 175.900 0.021 0.000 1.170 203 Y CA -0.826 57.278 58.100 0.006 0.000 1.078 203 Y CB 1.477 39.931 38.460 -0.009 0.000 1.341 203 Y HN 0.601 nan 8.280 nan 0.000 0.459 204 N N 3.388 121.583 118.700 -0.842 0.000 2.500 204 N HA 0.451 5.202 4.740 0.018 0.000 0.291 204 N C -0.512 174.508 175.510 -0.817 0.000 1.092 204 N CA 0.443 53.164 53.050 -0.547 0.000 0.890 204 N CB 2.206 40.583 38.487 -0.184 0.000 1.466 204 N HN 0.913 nan 8.380 nan 0.000 0.507 205 A N 3.064 125.524 122.820 -0.599 0.000 2.168 205 A HA 0.078 4.408 4.320 0.018 0.000 0.215 205 A C 0.870 178.264 177.584 -0.318 0.000 1.152 205 A CA 0.736 52.511 52.037 -0.437 0.000 0.716 205 A CB -0.448 18.417 19.000 -0.224 0.000 0.794 205 A HN 0.611 nan 8.150 nan 0.000 0.465 206 F N -0.248 119.700 119.950 -0.003 0.000 2.569 206 F HA 0.117 4.655 4.527 0.019 0.000 0.295 206 F C 2.055 177.899 175.800 0.074 0.000 1.115 206 F CA 1.004 59.085 58.000 0.135 0.000 1.450 206 F CB 0.018 39.073 39.000 0.091 0.000 1.107 206 F HN 0.144 nan 8.300 nan 0.000 0.563 207 K N 1.362 121.808 120.400 0.077 0.000 2.032 207 K HA -0.249 4.082 4.320 0.018 0.000 0.209 207 K C 2.427 178.991 176.600 -0.060 0.000 1.048 207 K CA 1.565 57.857 56.287 0.007 0.000 0.927 207 K CB -0.180 32.275 32.500 -0.076 0.000 0.712 207 K HN 0.155 nan 8.250 nan 0.000 0.441 208 R N -0.242 120.123 120.500 -0.226 0.000 2.103 208 R HA -0.183 4.167 4.340 0.018 0.000 0.242 208 R C 1.855 177.913 176.300 -0.404 0.000 1.142 208 R CA 2.279 58.119 56.100 -0.433 0.000 0.960 208 R CB -0.399 29.440 30.300 -0.768 0.000 0.858 208 R HN 0.374 nan 8.270 nan 0.000 0.439 209 W N -0.320 120.992 121.300 0.020 0.000 2.453 209 W HA 0.015 4.692 4.660 0.028 0.000 0.289 209 W C 2.185 178.785 176.519 0.135 0.000 1.215 209 W CA 0.002 57.361 57.345 0.025 0.000 1.297 209 W CB -0.320 29.199 29.460 0.099 0.000 1.113 209 W HN -0.144 nan 8.180 nan 0.000 0.551 210 V N 0.989 121.141 119.914 0.397 0.000 2.332 210 V HA -0.310 3.820 4.120 0.018 0.000 0.248 210 V C 1.768 178.002 176.094 0.235 0.000 1.055 210 V CA 2.187 64.701 62.300 0.357 0.000 1.038 210 V CB -0.828 31.135 31.823 0.233 0.000 0.651 210 V HN 0.086 nan 8.190 nan 0.000 0.450 211 D N 0.059 120.523 120.400 0.107 0.000 2.117 211 D HA -0.109 4.542 4.640 0.018 0.000 0.197 211 D C 2.128 178.439 176.300 0.018 0.000 0.987 211 D CA 1.113 55.137 54.000 0.040 0.000 0.829 211 D CB -0.267 40.518 40.800 -0.024 0.000 0.961 211 D HN 0.340 nan 8.370 nan 0.000 0.460 212 L N -0.912 120.287 121.223 -0.040 0.000 2.131 212 L HA -0.121 4.230 4.340 0.018 0.000 0.210 212 L C 2.287 179.079 176.870 -0.131 0.000 1.092 212 L CA 0.866 55.632 54.840 -0.124 0.000 0.759 212 L CB -0.331 41.607 42.059 -0.201 0.000 0.903 212 L HN 0.148 nan 8.230 nan 0.000 0.435 213 W N -0.956 120.401 121.300 0.095 0.000 2.381 213 W HA -0.180 4.493 4.660 0.022 0.000 0.301 213 W C 3.021 179.567 176.519 0.045 0.000 1.205 213 W CA 1.134 58.522 57.345 0.073 0.000 1.285 213 W CB -0.285 29.222 29.460 0.078 0.000 1.133 213 W HN -0.000 nan 8.180 nan 0.000 0.521 214 S N 0.305 116.156 115.700 0.252 0.000 2.395 214 S HA -0.088 4.392 4.470 0.018 0.000 0.225 214 S C 0.703 175.361 174.600 0.098 0.000 1.027 214 S CA 0.589 58.883 58.200 0.156 0.000 0.965 214 S CB -0.549 62.722 63.200 0.117 0.000 0.812 214 S HN 0.271 nan 8.310 nan 0.000 0.482 215 E N 0.892 121.133 120.200 0.068 0.000 2.437 215 E HA 0.444 4.805 4.350 0.018 0.000 0.263 215 E C 0.789 177.412 176.600 0.039 0.000 1.030 215 E CA 0.291 56.712 56.400 0.035 0.000 0.934 215 E CB -0.397 29.307 29.700 0.006 0.000 0.943 215 E HN 0.417 nan 8.360 nan 0.000 0.444 216 G N 0.000 108.817 108.800 0.028 0.000 5.446 216 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 216 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 216 G CA 0.000 45.116 45.100 0.027 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925