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 3f6a_1_B DATA FIRST_RESID 1 DATA SEQUENCE LNRHFTVSVF IVCKDKVLLH LHKKAKKXLP LGGHIEVNEL PEEACIREAK DATA SEQUENCE EEAGLNVTLY NPIDINLKKS CDLSGEKLLI NPIHTILGDX XXXXSHIDFV DATA SEQUENCE YYATTTSFET SPEIGESKIL KWYSKEDLKN AHNIQENILV XATEALDLLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 N N 0.912 119.613 118.700 0.002 0.000 2.530 2 N HA 0.416 5.157 4.740 0.000 0.000 0.277 2 N C 0.639 176.163 175.510 0.024 0.000 1.168 2 N CA -0.544 52.483 53.050 -0.038 0.000 0.979 2 N CB 1.475 39.878 38.487 -0.140 0.000 1.141 2 N HN 0.461 nan 8.380 nan 0.000 0.459 3 R N 0.425 120.897 120.500 -0.047 0.000 2.250 3 R HA 0.147 4.487 4.340 0.000 0.000 0.194 3 R C -0.450 175.846 176.300 -0.007 0.000 0.927 3 R CA 0.511 56.526 56.100 -0.142 0.000 1.052 3 R CB -0.189 29.791 30.300 -0.533 0.000 1.055 3 R HN 0.829 nan 8.270 nan 0.000 0.537 4 H N -2.653 116.312 119.070 -0.175 0.000 2.992 4 H HA -0.166 4.390 4.556 0.000 0.000 0.266 4 H C -0.806 174.539 175.328 0.028 0.000 1.200 4 H CA 0.552 56.544 56.048 -0.092 0.000 1.135 4 H CB -2.621 27.071 29.762 -0.117 0.000 1.282 4 H HN 0.039 nan 8.280 nan 0.000 0.351 5 F N 1.040 121.097 119.950 0.178 0.000 2.589 5 F HA 0.300 4.827 4.527 0.000 0.000 0.352 5 F C 1.640 177.521 175.800 0.134 0.000 1.168 5 F CA 0.793 58.887 58.000 0.156 0.000 1.353 5 F CB 0.578 39.740 39.000 0.271 0.000 1.116 5 F HN 0.260 nan 8.300 nan 0.000 0.608 6 T N -0.319 114.417 114.554 0.303 0.000 2.887 6 T HA 0.820 5.170 4.350 0.000 0.000 0.292 6 T C -0.774 174.056 174.700 0.217 0.000 1.087 6 T CA -0.757 61.432 62.100 0.148 0.000 1.009 6 T CB 1.496 70.315 68.868 -0.082 0.000 1.203 6 T HN 0.666 nan 8.240 nan 0.000 0.518 7 V N -1.784 118.245 119.914 0.190 0.000 3.040 7 V HA 0.943 5.063 4.120 0.000 0.000 0.312 7 V C -0.625 175.580 176.094 0.184 0.000 1.115 7 V CA -0.829 61.631 62.300 0.266 0.000 0.998 7 V CB 1.765 33.750 31.823 0.270 0.000 1.042 7 V HN 1.073 nan 8.190 nan 0.000 0.433 8 S N 1.044 116.886 115.700 0.236 0.000 2.571 8 S HA 0.769 5.239 4.470 0.000 0.000 0.284 8 S C -1.063 173.659 174.600 0.203 0.000 1.128 8 S CA -0.513 57.771 58.200 0.140 0.000 0.970 8 S CB 1.736 65.043 63.200 0.177 0.000 1.039 8 S HN 1.341 nan 8.310 nan 0.000 0.485 9 V N 4.574 124.506 119.914 0.029 0.000 2.577 9 V HA 0.644 4.764 4.120 0.000 0.000 0.303 9 V C -1.904 174.169 176.094 -0.035 0.000 1.042 9 V CA -0.684 61.701 62.300 0.142 0.000 0.872 9 V CB 1.034 32.921 31.823 0.107 0.000 0.998 9 V HN 0.817 nan 8.190 nan 0.000 0.423 10 F N 7.100 127.170 119.950 0.200 0.000 2.361 10 F HA 0.585 5.112 4.527 0.000 0.000 0.364 10 F C 0.372 176.224 175.800 0.086 0.000 1.120 10 F CA -0.405 57.646 58.000 0.085 0.000 1.102 10 F CB 1.319 40.323 39.000 0.006 0.000 1.183 10 F HN 0.292 nan 8.300 nan 0.000 0.476 11 I N 4.497 125.161 120.570 0.157 0.000 2.336 11 I HA 0.355 4.525 4.170 0.000 0.000 0.292 11 I C -0.649 175.649 176.117 0.302 0.000 0.991 11 I CA -0.845 60.568 61.300 0.187 0.000 1.227 11 I CB 1.359 39.431 38.000 0.120 0.000 1.366 11 I HN 0.177 nan 8.210 nan 0.000 0.466 12 V N 5.922 126.003 119.914 0.280 0.000 2.398 12 V HA 0.307 4.428 4.120 0.000 0.000 0.286 12 V C -0.482 175.721 176.094 0.182 0.000 1.026 12 V CA -0.483 61.984 62.300 0.278 0.000 0.868 12 V CB 1.723 33.627 31.823 0.135 0.000 0.982 12 V HN 0.876 nan 8.190 nan 0.000 0.443 13 C N 6.810 126.154 119.300 0.072 0.000 2.346 13 C HA 0.615 5.075 4.460 0.000 0.000 0.326 13 C C 0.702 175.472 174.990 -0.366 0.000 1.224 13 C CA -0.646 58.139 59.018 -0.387 0.000 1.408 13 C CB -0.710 26.356 27.740 -1.123 0.000 2.089 13 C HN 1.080 nan 8.230 nan 0.000 0.456 14 K N 2.608 122.850 120.400 -0.263 0.000 1.795 14 K HA -0.209 4.111 4.320 0.000 0.000 0.138 14 K C -0.151 176.448 176.600 -0.002 0.000 1.027 14 K CA 2.143 58.356 56.287 -0.124 0.000 0.303 14 K CB -0.949 31.483 32.500 -0.113 0.000 0.699 14 K HN 0.755 nan 8.250 nan 0.000 0.789 15 D N 2.319 122.765 120.400 0.076 0.000 2.559 15 D HA 0.208 4.848 4.640 0.000 0.000 0.234 15 D C -0.625 175.766 176.300 0.151 0.000 1.226 15 D CA 0.341 54.395 54.000 0.089 0.000 0.830 15 D CB 0.403 41.242 40.800 0.065 0.000 1.028 15 D HN 0.162 nan 8.370 nan 0.000 0.492 16 K N 0.147 120.688 120.400 0.236 0.000 2.435 16 K HA 0.547 4.867 4.320 0.000 0.000 0.251 16 K C -1.148 175.778 176.600 0.543 0.000 0.954 16 K CA -0.862 55.649 56.287 0.374 0.000 0.820 16 K CB 3.540 36.300 32.500 0.434 0.000 1.292 16 K HN -0.183 nan 8.250 nan 0.000 0.436 17 V N 2.888 123.119 119.914 0.527 0.000 2.667 17 V HA 0.471 4.591 4.120 0.000 0.000 0.308 17 V C -1.277 175.033 176.094 0.360 0.000 1.048 17 V CA -0.986 61.581 62.300 0.446 0.000 0.928 17 V CB 1.678 33.654 31.823 0.255 0.000 1.004 17 V HN 0.611 nan 8.190 nan 0.000 0.444 18 L N 6.911 128.120 121.223 -0.024 0.000 2.307 18 L HA 0.690 5.030 4.340 0.000 0.000 0.282 18 L C -0.933 175.783 176.870 -0.258 0.000 1.051 18 L CA 0.276 54.810 54.840 -0.509 0.000 0.804 18 L CB 1.040 42.435 42.059 -1.107 0.000 1.197 18 L HN 0.661 nan 8.230 nan 0.000 0.431 19 L N 4.807 125.931 121.223 -0.166 0.000 2.424 19 L HA 0.587 4.927 4.340 0.000 0.000 0.258 19 L C -1.033 175.818 176.870 -0.033 0.000 0.995 19 L CA -0.895 53.880 54.840 -0.110 0.000 0.821 19 L CB 2.290 44.334 42.059 -0.025 0.000 1.383 19 L HN 0.804 nan 8.230 nan 0.000 0.410 20 H N 0.219 119.182 119.070 -0.177 0.000 2.797 20 H HA 0.676 5.232 4.556 0.000 0.000 0.372 20 H C -1.384 173.837 175.328 -0.178 0.000 1.168 20 H CA -1.172 54.778 56.048 -0.163 0.000 1.163 20 H CB 2.637 32.288 29.762 -0.185 0.000 1.778 20 H HN 0.403 nan 8.280 nan 0.000 0.551 21 L N 2.192 123.357 121.223 -0.096 0.000 2.305 21 L HA 0.175 4.515 4.340 0.000 0.000 0.281 21 L C -0.644 176.097 176.870 -0.216 0.000 1.085 21 L CA -0.344 54.420 54.840 -0.127 0.000 0.813 21 L CB 0.503 42.545 42.059 -0.028 0.000 1.157 21 L HN 0.682 nan 8.230 nan 0.000 0.436 22 H N 5.099 124.092 119.070 -0.127 0.000 2.788 22 H HA 0.229 4.785 4.556 0.000 0.000 0.254 22 H C 0.774 176.062 175.328 -0.066 0.000 1.541 22 H CA -0.190 55.782 56.048 -0.126 0.000 1.295 22 H CB 0.498 30.206 29.762 -0.089 0.000 1.592 22 H HN 0.719 nan 8.280 nan 0.000 0.545 23 K N 0.972 121.407 120.400 0.059 0.000 2.108 23 K HA -0.214 4.106 4.320 0.000 0.000 0.219 23 K C 1.203 177.820 176.600 0.028 0.000 1.054 23 K CA 1.401 57.706 56.287 0.031 0.000 0.945 23 K CB 0.152 32.661 32.500 0.015 0.000 0.728 23 K HN 0.188 nan 8.250 nan 0.000 0.462 24 K N 0.910 121.320 120.400 0.016 0.000 2.412 24 K HA 0.018 4.338 4.320 0.000 0.000 0.284 24 K C 0.223 176.827 176.600 0.006 0.000 1.046 24 K CA 1.025 57.310 56.287 -0.004 0.000 0.999 24 K CB 0.613 33.092 32.500 -0.035 0.000 0.941 24 K HN 0.366 nan 8.250 nan 0.000 0.474 25 A N 3.862 126.688 122.820 0.010 0.000 3.172 25 A HA -0.318 4.002 4.320 0.000 0.000 0.263 25 A C 0.346 177.950 177.584 0.035 0.000 1.215 25 A CA 1.853 53.901 52.037 0.017 0.000 1.065 25 A CB -1.891 17.115 19.000 0.009 0.000 1.148 25 A HN 1.092 nan 8.150 nan 0.000 0.904 26 K N -3.069 117.356 120.400 0.041 0.000 1.898 26 K HA -0.221 4.099 4.320 0.000 0.000 0.256 26 K C 0.468 177.107 176.600 0.064 0.000 1.652 26 K CA 1.650 57.967 56.287 0.049 0.000 0.589 26 K CB -1.107 31.417 32.500 0.041 0.000 0.785 26 K HN 1.444 nan 8.250 nan 0.000 0.824 30 P HA 0.255 nan 4.420 nan 0.000 0.275 30 P C -0.614 176.372 177.300 -0.523 0.000 1.266 30 P CA -0.378 62.301 63.100 -0.701 0.000 0.793 30 P CB 0.686 31.488 31.700 -1.497 0.000 1.074 31 L N -0.323 120.561 121.223 -0.565 0.000 2.453 31 L HA 0.589 4.929 4.340 0.000 0.000 0.261 31 L C 1.361 178.093 176.870 -0.229 0.000 1.179 31 L CA 0.516 55.044 54.840 -0.520 0.000 0.813 31 L CB 0.008 41.814 42.059 -0.422 0.000 1.110 31 L HN 0.756 nan 8.230 nan 0.000 0.466 32 G N -0.124 108.612 108.800 -0.107 0.000 2.351 32 G HA2 0.486 4.446 3.960 0.000 0.000 0.279 32 G HA3 0.486 4.446 3.960 0.000 0.000 0.279 32 G C -0.782 174.120 174.900 0.004 0.000 1.297 32 G CA 0.051 45.137 45.100 -0.022 0.000 0.886 32 G HN 1.094 nan 8.290 nan 0.000 0.493 33 G N -2.236 106.548 108.800 -0.027 0.000 2.350 33 G HA2 0.493 4.453 3.960 0.000 0.000 0.276 33 G HA3 0.493 4.453 3.960 0.000 0.000 0.276 33 G C -1.087 173.712 174.900 -0.168 0.000 1.313 33 G CA -0.287 44.729 45.100 -0.140 0.000 0.903 33 G HN 1.098 nan 8.290 nan 0.000 0.490 34 H N -0.307 118.783 119.070 0.033 0.000 2.690 34 H HA 0.443 4.999 4.556 0.000 0.000 0.365 34 H C 0.371 175.734 175.328 0.058 0.000 1.142 34 H CA 0.409 56.474 56.048 0.028 0.000 1.417 34 H CB 0.855 30.612 29.762 -0.009 0.000 1.446 34 H HN 0.367 nan 8.280 nan 0.000 0.599 35 I N 2.072 122.779 120.570 0.227 0.000 2.353 35 I HA 0.086 4.256 4.170 0.000 0.000 0.293 35 I C 0.751 176.941 176.117 0.122 0.000 0.992 35 I CA -0.452 60.952 61.300 0.174 0.000 1.268 35 I CB 0.965 39.108 38.000 0.239 0.000 1.387 35 I HN 0.391 nan 8.210 nan 0.000 0.478 36 E N 4.339 124.587 120.200 0.080 0.000 2.392 36 E HA 0.175 4.525 4.350 0.000 0.000 0.259 36 E C -0.584 176.042 176.600 0.042 0.000 1.108 36 E CA -0.631 55.797 56.400 0.045 0.000 0.916 36 E CB 1.055 30.774 29.700 0.031 0.000 0.989 36 E HN 0.279 nan 8.360 nan 0.000 0.432 37 V N 3.748 123.673 119.914 0.018 0.000 2.617 37 V HA -0.131 3.989 4.120 0.000 0.000 0.304 37 V C 0.788 176.897 176.094 0.024 0.000 1.040 37 V CA 0.408 62.719 62.300 0.018 0.000 1.149 37 V CB -0.178 31.645 31.823 -0.001 0.000 0.914 37 V HN 0.778 nan 8.190 nan 0.000 0.487 38 N N 2.130 120.850 118.700 0.034 0.000 2.776 38 N HA -0.174 4.566 4.740 0.000 0.000 0.250 38 N C 0.078 175.601 175.510 0.020 0.000 1.112 38 N CA 1.456 54.522 53.050 0.026 0.000 0.733 38 N CB -0.474 38.022 38.487 0.015 0.000 1.097 38 N HN 0.976 nan 8.380 nan 0.000 0.558 39 E N 0.491 120.709 120.200 0.030 0.000 2.199 39 E HA 0.427 4.777 4.350 0.000 0.000 0.269 39 E C -0.216 176.391 176.600 0.012 0.000 0.899 39 E CA -0.615 55.796 56.400 0.017 0.000 0.772 39 E CB 1.188 30.902 29.700 0.024 0.000 1.155 39 E HN 0.146 nan 8.360 nan 0.000 0.408 40 L N 5.892 127.104 121.223 -0.020 0.000 2.426 40 L HA 0.165 4.505 4.340 0.000 0.000 0.271 40 L C -1.644 175.185 176.870 -0.067 0.000 1.169 40 L CA -1.573 53.235 54.840 -0.052 0.000 0.836 40 L CB 0.660 42.674 42.059 -0.075 0.000 1.112 40 L HN 0.572 nan 8.230 nan 0.000 0.465 41 P HA -0.229 nan 4.420 nan 0.000 0.216 41 P C 1.164 178.331 177.300 -0.222 0.000 1.153 41 P CA 1.349 64.410 63.100 -0.065 0.000 0.858 41 P CB 0.113 31.754 31.700 -0.098 0.000 0.789 42 E N -0.389 119.599 120.200 -0.354 0.000 2.110 42 E HA -0.212 4.139 4.350 0.000 0.000 0.193 42 E C 1.631 178.071 176.600 -0.267 0.000 0.988 42 E CA 0.952 57.051 56.400 -0.502 0.000 0.804 42 E CB -0.865 28.603 29.700 -0.387 0.000 0.745 42 E HN 0.187 nan 8.360 nan 0.000 0.458 43 E N 1.078 121.183 120.200 -0.158 0.000 2.150 43 E HA -0.087 4.264 4.350 0.000 0.000 0.193 43 E C 2.122 178.679 176.600 -0.071 0.000 0.985 43 E CA 1.164 57.507 56.400 -0.094 0.000 0.814 43 E CB -0.259 29.406 29.700 -0.059 0.000 0.752 43 E HN 0.434 nan 8.360 nan 0.000 0.466 44 A N 0.632 123.415 122.820 -0.061 0.000 1.933 44 A HA -0.189 4.131 4.320 0.000 0.000 0.218 44 A C 2.617 180.180 177.584 -0.034 0.000 1.175 44 A CA 1.390 53.415 52.037 -0.019 0.000 0.628 44 A CB -0.886 18.131 19.000 0.029 0.000 0.814 44 A HN 0.341 nan 8.150 nan 0.000 0.444 45 C N -0.686 118.562 119.300 -0.087 0.000 2.432 45 C HA -0.081 4.379 4.460 0.000 0.000 0.277 45 C C 2.567 177.522 174.990 -0.058 0.000 1.249 45 C CA 1.003 59.974 59.018 -0.079 0.000 1.725 45 C CB -1.320 26.318 27.740 -0.171 0.000 2.028 45 C HN 0.636 nan 8.230 nan 0.000 0.477 46 I N 0.238 120.766 120.570 -0.071 0.000 2.226 46 I HA -0.199 3.971 4.170 0.000 0.000 0.245 46 I C 2.868 178.970 176.117 -0.026 0.000 1.100 46 I CA 1.379 62.653 61.300 -0.043 0.000 1.374 46 I CB -0.591 37.380 38.000 -0.048 0.000 1.057 46 I HN 0.334 nan 8.210 nan 0.000 0.413 47 R N 1.149 121.633 120.500 -0.025 0.000 2.070 47 R HA -0.204 4.136 4.340 0.000 0.000 0.233 47 R C 2.118 178.415 176.300 -0.005 0.000 1.137 47 R CA 1.810 57.904 56.100 -0.011 0.000 0.945 47 R CB -0.112 30.185 30.300 -0.005 0.000 0.845 47 R HN 0.308 nan 8.270 nan 0.000 0.430 48 E N -0.440 119.755 120.200 -0.009 0.000 2.204 48 E HA -0.110 4.240 4.350 0.000 0.000 0.194 48 E C 1.700 178.283 176.600 -0.028 0.000 0.989 48 E CA 0.965 57.360 56.400 -0.009 0.000 0.824 48 E CB 0.060 29.755 29.700 -0.009 0.000 0.756 48 E HN 0.458 nan 8.360 nan 0.000 0.477 49 A N 1.118 123.920 122.820 -0.031 0.000 1.930 49 A HA -0.189 4.131 4.320 0.000 0.000 0.217 49 A C 1.844 179.419 177.584 -0.014 0.000 1.175 49 A CA 1.266 53.282 52.037 -0.036 0.000 0.627 49 A CB -0.145 18.845 19.000 -0.017 0.000 0.815 49 A HN 0.050 nan 8.150 nan 0.000 0.443 50 K N -0.149 120.249 120.400 -0.003 0.000 2.057 50 K HA -0.121 4.199 4.320 0.000 0.000 0.206 50 K C 1.927 178.533 176.600 0.011 0.000 1.050 50 K CA 1.580 57.871 56.287 0.007 0.000 0.935 50 K CB -0.170 32.334 32.500 0.007 0.000 0.715 50 K HN 0.611 nan 8.250 nan 0.000 0.439 51 E N 0.877 121.083 120.200 0.010 0.000 2.072 51 E HA -0.141 4.209 4.350 0.000 0.000 0.190 51 E C 1.671 178.286 176.600 0.025 0.000 0.982 51 E CA 0.937 57.348 56.400 0.018 0.000 0.803 51 E CB 0.114 29.827 29.700 0.022 0.000 0.755 51 E HN 0.376 nan 8.360 nan 0.000 0.453 52 E N -0.219 119.991 120.200 0.016 0.000 2.442 52 E HA 0.090 4.440 4.350 0.000 0.000 0.195 52 E C 1.050 177.655 176.600 0.008 0.000 1.030 52 E CA 0.497 56.916 56.400 0.032 0.000 0.869 52 E CB 0.642 30.355 29.700 0.023 0.000 0.857 52 E HN 0.148 nan 8.360 nan 0.000 0.505 53 A N 0.111 122.926 122.820 -0.010 0.000 2.701 53 A HA 0.434 4.754 4.320 0.000 0.000 0.241 53 A C 1.274 178.876 177.584 0.030 0.000 1.231 53 A CA 0.209 52.242 52.037 -0.005 0.000 1.003 53 A CB 0.345 19.312 19.000 -0.055 0.000 1.281 53 A HN 0.171 nan 8.150 nan 0.000 0.600 54 G N 0.218 109.034 108.800 0.027 0.000 2.305 54 G HA2 -0.218 3.742 3.960 0.000 0.000 0.287 54 G HA3 -0.218 3.742 3.960 0.000 0.000 0.287 54 G C -0.113 174.815 174.900 0.046 0.000 1.036 54 G CA 0.906 46.027 45.100 0.036 0.000 0.887 54 G HN 0.634 nan 8.290 nan 0.000 0.505 55 L N -0.685 120.563 121.223 0.042 0.000 2.362 55 L HA 0.434 4.774 4.340 0.000 0.000 0.271 55 L C 0.284 177.177 176.870 0.038 0.000 1.002 55 L CA -0.941 53.932 54.840 0.056 0.000 0.818 55 L CB 1.848 43.958 42.059 0.086 0.000 1.298 55 L HN 0.158 nan 8.230 nan 0.000 0.420 56 N N 1.224 119.946 118.700 0.036 0.000 2.455 56 N HA 0.525 5.265 4.740 0.000 0.000 0.280 56 N C -0.770 174.760 175.510 0.033 0.000 1.055 56 N CA -0.472 52.593 53.050 0.025 0.000 0.961 56 N CB 1.990 40.487 38.487 0.017 0.000 1.121 56 N HN 0.347 nan 8.380 nan 0.000 0.476 57 V N -0.613 119.319 119.914 0.030 0.000 3.141 57 V HA 0.707 4.827 4.120 0.000 0.000 0.312 57 V C -0.428 175.688 176.094 0.036 0.000 1.157 57 V CA -0.591 61.736 62.300 0.045 0.000 1.041 57 V CB 2.086 33.944 31.823 0.058 0.000 1.071 57 V HN 0.467 nan 8.190 nan 0.000 0.441 58 T N 4.196 118.782 114.554 0.054 0.000 2.847 58 T HA 0.580 4.930 4.350 0.000 0.000 0.291 58 T C -0.714 174.038 174.700 0.087 0.000 0.998 58 T CA -0.380 61.750 62.100 0.050 0.000 0.967 58 T CB 0.950 69.845 68.868 0.045 0.000 0.954 58 T HN 0.613 nan 8.240 nan 0.000 0.441 59 L N 3.040 124.307 121.223 0.074 0.000 2.426 59 L HA 0.283 4.623 4.340 0.000 0.000 0.271 59 L C 0.418 177.389 176.870 0.169 0.000 1.169 59 L CA -0.650 54.267 54.840 0.129 0.000 0.836 59 L CB -0.637 41.462 42.059 0.067 0.000 1.112 59 L HN 0.677 nan 8.230 nan 0.000 0.465 60 Y N 3.831 124.202 120.300 0.117 0.000 2.677 60 Y HA 0.064 4.614 4.550 0.000 0.000 0.335 60 Y C 0.315 176.257 175.900 0.071 0.000 1.162 60 Y CA 0.144 58.302 58.100 0.096 0.000 1.483 60 Y CB 0.053 38.588 38.460 0.125 0.000 1.209 60 Y HN 0.687 nan 8.280 nan 0.000 0.528 61 N N 8.378 126.829 118.700 -0.414 0.000 2.707 61 N HA 0.305 5.045 4.740 0.000 0.000 0.249 61 N C -3.204 172.042 175.510 -0.441 0.000 1.299 61 N CA -1.832 50.994 53.050 -0.373 0.000 0.769 61 N CB 0.837 39.236 38.487 -0.146 0.000 1.236 61 N HN 0.345 nan 8.380 nan 0.000 0.524 62 P HA 0.197 nan 4.420 nan 0.000 0.271 62 P C -0.315 176.865 177.300 -0.200 0.000 1.233 62 P CA -0.203 62.673 63.100 -0.372 0.000 0.764 62 P CB 0.801 32.298 31.700 -0.338 0.000 0.825 63 I N 3.431 123.922 120.570 -0.132 0.000 2.416 63 I HA 0.078 4.248 4.170 0.000 0.000 0.288 63 I C 0.910 176.990 176.117 -0.062 0.000 1.051 63 I CA -0.047 61.200 61.300 -0.087 0.000 1.375 63 I CB 0.330 38.289 38.000 -0.067 0.000 1.407 63 I HN 0.358 nan 8.210 nan 0.000 0.516 64 D N 7.504 127.871 120.400 -0.054 0.000 2.453 64 D HA 0.092 4.733 4.640 0.000 0.000 0.223 64 D C 1.367 177.648 176.300 -0.032 0.000 1.183 64 D CA -0.420 53.557 54.000 -0.038 0.000 0.933 64 D CB 0.648 41.427 40.800 -0.035 0.000 1.038 64 D HN 0.213 nan 8.370 nan 0.000 0.513 65 I N 3.073 123.626 120.570 -0.028 0.000 2.091 65 I HA -0.357 3.813 4.170 0.000 0.000 0.240 65 I C 1.881 177.986 176.117 -0.019 0.000 1.046 65 I CA 1.133 62.419 61.300 -0.023 0.000 1.306 65 I CB -1.090 36.899 38.000 -0.018 0.000 1.018 65 I HN 0.449 nan 8.210 nan 0.000 0.404 66 N N 0.648 119.338 118.700 -0.017 0.000 2.223 66 N HA -0.171 4.569 4.740 0.000 0.000 0.185 66 N C 1.882 177.383 175.510 -0.015 0.000 1.016 66 N CA 0.981 54.022 53.050 -0.014 0.000 0.863 66 N CB -0.395 38.085 38.487 -0.012 0.000 0.983 66 N HN 0.275 nan 8.380 nan 0.000 0.429 67 L N 1.713 122.925 121.223 -0.018 0.000 2.131 67 L HA -0.008 4.332 4.340 0.000 0.000 0.206 67 L C 2.219 179.076 176.870 -0.021 0.000 1.087 67 L CA 1.580 56.408 54.840 -0.019 0.000 0.767 67 L CB -0.513 41.533 42.059 -0.022 0.000 0.917 67 L HN 0.003 nan 8.230 nan 0.000 0.441 68 K N -0.371 120.015 120.400 -0.024 0.000 2.026 68 K HA -0.215 4.105 4.320 0.000 0.000 0.208 68 K C 2.090 178.678 176.600 -0.021 0.000 1.048 68 K CA 1.668 57.940 56.287 -0.025 0.000 0.929 68 K CB -0.029 32.454 32.500 -0.029 0.000 0.713 68 K HN 0.298 nan 8.250 nan 0.000 0.439 69 K N 0.441 120.830 120.400 -0.018 0.000 2.002 69 K HA -0.123 4.197 4.320 0.000 0.000 0.209 69 K C 2.347 178.939 176.600 -0.013 0.000 1.048 69 K CA 1.872 58.150 56.287 -0.015 0.000 0.930 69 K CB -0.233 32.259 32.500 -0.013 0.000 0.714 69 K HN 0.288 nan 8.250 nan 0.000 0.438 70 S N 0.939 116.631 115.700 -0.013 0.000 2.383 70 S HA -0.196 4.274 4.470 0.000 0.000 0.229 70 S C 2.366 176.959 174.600 -0.012 0.000 1.030 70 S CA 1.301 59.494 58.200 -0.011 0.000 1.002 70 S CB -0.908 62.285 63.200 -0.011 0.000 0.829 70 S HN 0.320 nan 8.310 nan 0.000 0.467 71 C N 2.385 121.677 119.300 -0.014 0.000 2.413 71 C HA -0.066 4.394 4.460 0.000 0.000 0.276 71 C C 2.532 177.514 174.990 -0.014 0.000 1.236 71 C CA 0.960 59.969 59.018 -0.015 0.000 1.735 71 C CB -1.327 26.402 27.740 -0.019 0.000 2.031 71 C HN 0.599 nan 8.230 nan 0.000 0.474 72 D N 0.581 120.972 120.400 -0.014 0.000 2.263 72 D HA -0.066 4.574 4.640 0.000 0.000 0.208 72 D C 1.750 178.043 176.300 -0.011 0.000 0.971 72 D CA 0.990 54.982 54.000 -0.013 0.000 0.867 72 D CB -0.277 40.514 40.800 -0.014 0.000 0.929 72 D HN 0.518 nan 8.370 nan 0.000 0.492 73 L N -0.002 121.215 121.223 -0.010 0.000 2.558 73 L HA 0.061 4.401 4.340 0.000 0.000 0.225 73 L C 1.494 178.359 176.870 -0.008 0.000 1.128 73 L CA 0.325 55.160 54.840 -0.008 0.000 0.868 73 L CB 0.273 42.327 42.059 -0.008 0.000 1.006 73 L HN -0.167 nan 8.230 nan 0.000 0.454 74 S N -0.637 115.058 115.700 -0.008 0.000 2.559 74 S HA 0.277 4.747 4.470 0.000 0.000 0.226 74 S C 1.319 175.915 174.600 -0.007 0.000 1.000 74 S CA 0.467 58.663 58.200 -0.007 0.000 0.948 74 S CB 1.070 64.266 63.200 -0.008 0.000 0.870 74 S HN 0.520 nan 8.310 nan 0.000 0.497 75 G N 1.885 110.680 108.800 -0.008 0.000 2.136 75 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 75 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 75 G C -0.258 174.637 174.900 -0.009 0.000 0.989 75 G CA 0.063 45.158 45.100 -0.008 0.000 0.682 75 G HN 0.513 nan 8.290 nan 0.000 0.522 76 E N -0.643 119.550 120.200 -0.011 0.000 2.355 76 E HA 0.702 5.052 4.350 0.000 0.000 0.261 76 E C -0.536 176.053 176.600 -0.017 0.000 0.943 76 E CA -1.128 55.264 56.400 -0.013 0.000 0.806 76 E CB 1.296 30.988 29.700 -0.013 0.000 1.286 76 E HN 0.023 nan 8.360 nan 0.000 0.424 77 K N 1.285 121.673 120.400 -0.020 0.000 2.378 77 K HA 0.373 4.694 4.320 0.000 0.000 0.252 77 K C -1.040 175.543 176.600 -0.029 0.000 0.931 77 K CA -1.003 55.269 56.287 -0.024 0.000 0.794 77 K CB 1.890 34.374 32.500 -0.026 0.000 1.181 77 K HN 0.292 nan 8.250 nan 0.000 0.425 78 L N 4.147 125.352 121.223 -0.030 0.000 2.278 78 L HA 0.322 4.662 4.340 0.000 0.000 0.287 78 L C -0.655 176.191 176.870 -0.039 0.000 1.072 78 L CA -0.037 54.782 54.840 -0.035 0.000 0.819 78 L CB 0.039 42.077 42.059 -0.035 0.000 1.176 78 L HN 0.528 nan 8.230 nan 0.000 0.435 79 L N 4.774 125.972 121.223 -0.042 0.000 2.440 79 L HA 0.476 4.816 4.340 0.000 0.000 0.262 79 L C 0.021 176.870 176.870 -0.035 0.000 1.072 79 L CA -1.008 53.805 54.840 -0.044 0.000 0.798 79 L CB 0.831 42.859 42.059 -0.052 0.000 1.307 79 L HN 0.432 nan 8.230 nan 0.000 0.475 80 I N 1.196 121.755 120.570 -0.018 0.000 2.471 80 I HA 0.027 4.198 4.170 0.000 0.000 0.286 80 I C 0.412 176.587 176.117 0.097 0.000 1.079 80 I CA 0.201 61.517 61.300 0.026 0.000 1.398 80 I CB 0.130 38.158 38.000 0.046 0.000 1.403 80 I HN 0.550 nan 8.210 nan 0.000 0.530 81 N N 7.694 126.411 118.700 0.027 0.000 2.530 81 N HA 0.260 5.000 4.740 0.000 0.000 0.273 81 N C -2.394 173.044 175.510 -0.120 0.000 1.173 81 N CA -1.317 51.712 53.050 -0.034 0.000 0.967 81 N CB 1.131 39.576 38.487 -0.070 0.000 1.109 81 N HN 0.231 nan 8.380 nan 0.000 0.453 82 P HA 0.041 nan 4.420 nan 0.000 0.270 82 P C 0.779 177.775 177.300 -0.507 0.000 1.223 82 P CA -0.348 62.262 63.100 -0.816 0.000 0.785 82 P CB 0.832 32.222 31.700 -0.516 0.000 0.923 83 I N -0.004 120.195 120.570 -0.619 0.000 2.406 83 I HA -0.026 4.145 4.170 0.000 0.000 0.249 83 I C 0.856 176.530 176.117 -0.738 0.000 1.122 83 I CA 1.765 62.665 61.300 -0.667 0.000 1.431 83 I CB -0.856 36.508 38.000 -1.060 0.000 1.087 83 I HN 0.395 nan 8.210 nan 0.000 0.424 84 H N -0.550 118.363 119.070 -0.262 0.000 3.008 84 H HA 0.434 4.990 4.556 0.000 0.000 0.354 84 H C -0.774 174.510 175.328 -0.074 0.000 1.252 84 H CA -0.492 55.477 56.048 -0.133 0.000 1.117 84 H CB 2.035 31.738 29.762 -0.099 0.000 1.857 84 H HN -0.209 nan 8.280 nan 0.000 0.547 85 T N 2.517 117.142 114.554 0.118 0.000 2.840 85 T HA 0.570 4.920 4.350 0.000 0.000 0.287 85 T C 0.172 174.878 174.700 0.010 0.000 0.991 85 T CA -0.473 61.663 62.100 0.060 0.000 0.964 85 T CB 0.678 69.600 68.868 0.090 0.000 0.954 85 T HN 0.272 nan 8.240 nan 0.000 0.438 86 I N 3.031 123.582 120.570 -0.032 0.000 2.608 86 I HA 0.480 4.650 4.170 0.000 0.000 0.295 86 I C -1.018 175.053 176.117 -0.076 0.000 1.049 86 I CA -1.230 60.045 61.300 -0.041 0.000 1.063 86 I CB 2.275 40.265 38.000 -0.018 0.000 1.248 86 I HN 0.351 nan 8.210 nan 0.000 0.424 87 L N 5.266 126.443 121.223 -0.077 0.000 2.257 87 L HA 0.854 5.195 4.340 0.000 0.000 0.290 87 L C -0.013 176.765 176.870 -0.154 0.000 1.044 87 L CA 0.598 55.375 54.840 -0.106 0.000 0.810 87 L CB 0.567 42.588 42.059 -0.064 0.000 1.193 87 L HN 0.743 nan 8.230 nan 0.000 0.425 88 G N 3.752 112.373 108.800 -0.297 0.000 2.706 88 G HA2 0.592 4.553 3.960 0.000 0.000 0.307 88 G HA3 0.592 4.553 3.960 0.000 0.000 0.307 88 G C -1.944 172.667 174.900 -0.481 0.000 1.307 88 G CA -0.081 44.842 45.100 -0.295 0.000 0.790 88 G HN 0.669 nan 8.290 nan 0.000 0.503 96 H N 1.620 120.689 119.070 -0.002 0.000 3.014 96 H HA 0.662 5.219 4.556 0.000 0.000 0.337 96 H C -1.289 174.054 175.328 0.026 0.000 1.320 96 H CA -1.023 55.033 56.048 0.013 0.000 1.128 96 H CB 0.371 30.166 29.762 0.056 0.000 1.862 96 H HN 0.481 nan 8.280 nan 0.000 0.536 97 I N 1.450 122.175 120.570 0.259 0.000 2.371 97 I HA 0.203 4.373 4.170 0.000 0.000 0.290 97 I C -0.530 175.619 176.117 0.053 0.000 1.028 97 I CA 0.009 61.373 61.300 0.106 0.000 1.345 97 I CB 0.964 39.054 38.000 0.150 0.000 1.407 97 I HN 0.623 nan 8.210 nan 0.000 0.501 98 D N 5.972 126.304 120.400 -0.114 0.000 2.391 98 D HA 0.420 5.060 4.640 0.000 0.000 0.245 98 D C -1.222 174.939 176.300 -0.231 0.000 1.069 98 D CA -0.328 53.629 54.000 -0.072 0.000 0.831 98 D CB 0.950 41.822 40.800 0.120 0.000 1.204 98 D HN 0.070 nan 8.370 nan 0.000 0.503 99 F N 2.990 123.013 119.950 0.122 0.000 2.391 99 F HA 0.356 4.883 4.527 0.000 0.000 0.359 99 F C 0.135 175.966 175.800 0.051 0.000 1.122 99 F CA -0.885 57.131 58.000 0.027 0.000 1.120 99 F CB 1.310 40.355 39.000 0.075 0.000 1.142 99 F HN 0.036 nan 8.300 nan 0.000 0.483 100 V N 4.822 124.777 119.914 0.068 0.000 2.439 100 V HA 0.368 4.488 4.120 0.000 0.000 0.282 100 V C -0.653 175.298 176.094 -0.238 0.000 1.039 100 V CA -0.891 61.465 62.300 0.093 0.000 0.913 100 V CB 0.799 32.736 31.823 0.189 0.000 0.983 100 V HN 0.566 nan 8.190 nan 0.000 0.460 101 Y N 3.061 123.441 120.300 0.133 0.000 2.545 101 Y HA 0.701 5.251 4.550 0.000 0.000 0.348 101 Y C -0.681 175.387 175.900 0.281 0.000 1.002 101 Y CA -0.911 57.227 58.100 0.062 0.000 1.039 101 Y CB 2.063 40.582 38.460 0.098 0.000 1.271 101 Y HN 0.460 nan 8.280 nan 0.000 0.467 102 Y N 0.687 121.180 120.300 0.322 0.000 2.468 102 Y HA 0.851 5.402 4.550 0.000 0.000 0.342 102 Y C 0.055 176.099 175.900 0.241 0.000 1.021 102 Y CA -1.908 56.340 58.100 0.246 0.000 1.079 102 Y CB 1.763 40.271 38.460 0.079 0.000 1.226 102 Y HN 0.690 nan 8.280 nan 0.000 0.460 103 A N 0.585 123.621 122.820 0.361 0.000 2.588 103 A HA 0.852 5.172 4.320 0.000 0.000 0.290 103 A C -0.742 176.958 177.584 0.193 0.000 1.136 103 A CA -0.514 51.674 52.037 0.251 0.000 0.681 103 A CB 1.333 20.450 19.000 0.194 0.000 1.282 103 A HN 0.721 nan 8.150 nan 0.000 0.421 104 T N -2.095 112.548 114.554 0.149 0.000 2.930 104 T HA 0.845 5.195 4.350 0.000 0.000 0.290 104 T C -0.298 174.455 174.700 0.088 0.000 1.052 104 T CA -0.304 61.863 62.100 0.111 0.000 1.017 104 T CB 1.850 70.765 68.868 0.078 0.000 1.137 104 T HN 1.395 nan 8.240 nan 0.000 0.511 105 T N -0.750 113.838 114.554 0.056 0.000 2.843 105 T HA 0.562 4.913 4.350 0.000 0.000 0.302 105 T C 0.972 175.630 174.700 -0.070 0.000 1.232 105 T CA 0.121 62.239 62.100 0.031 0.000 1.009 105 T CB 1.577 70.511 68.868 0.111 0.000 1.254 105 T HN 1.006 nan 8.240 nan 0.000 0.504 106 T N -0.978 113.525 114.554 -0.085 0.000 3.037 106 T HA 0.344 4.694 4.350 0.000 0.000 0.252 106 T C 0.819 175.376 174.700 -0.239 0.000 1.073 106 T CA 0.240 62.251 62.100 -0.149 0.000 1.091 106 T CB 0.144 68.959 68.868 -0.088 0.000 0.935 106 T HN 0.440 nan 8.240 nan 0.000 0.488 107 S N -0.870 114.708 115.700 -0.202 0.000 2.542 107 S HA 0.612 5.082 4.470 0.000 0.000 0.293 107 S C -0.269 174.196 174.600 -0.225 0.000 1.089 107 S CA -0.795 57.273 58.200 -0.221 0.000 0.961 107 S CB 0.881 64.045 63.200 -0.060 0.000 1.062 107 S HN 0.098 nan 8.310 nan 0.000 0.483 108 F N 1.769 121.601 119.950 -0.197 0.000 2.367 108 F HA 0.275 4.802 4.527 0.000 0.000 0.298 108 F C 1.514 177.424 175.800 0.184 0.000 1.094 108 F CA 0.309 58.139 58.000 -0.284 0.000 1.409 108 F CB -0.186 38.521 39.000 -0.488 0.000 1.064 108 F HN 0.632 nan 8.300 nan 0.000 0.528 109 E N 1.166 121.534 120.200 0.280 0.000 2.417 109 E HA 0.099 4.449 4.350 0.000 0.000 0.261 109 E C -0.101 176.647 176.600 0.246 0.000 1.000 109 E CA 0.041 56.581 56.400 0.234 0.000 0.919 109 E CB 0.441 30.221 29.700 0.133 0.000 0.955 109 E HN 0.156 nan 8.360 nan 0.000 0.455 110 T N 0.748 115.438 114.554 0.227 0.000 2.908 110 T HA 0.523 4.873 4.350 0.000 0.000 0.290 110 T C -0.383 174.375 174.700 0.097 0.000 1.034 110 T CA -0.971 61.225 62.100 0.160 0.000 1.010 110 T CB 1.796 70.745 68.868 0.135 0.000 1.068 110 T HN 0.201 nan 8.240 nan 0.000 0.481 111 S N 3.024 118.765 115.700 0.069 0.000 2.511 111 S HA 0.464 4.934 4.470 0.000 0.000 0.233 111 S C -2.997 171.627 174.600 0.040 0.000 1.104 111 S CA -0.991 57.240 58.200 0.051 0.000 1.129 111 S CB 0.805 64.034 63.200 0.048 0.000 1.159 111 S HN 0.718 nan 8.310 nan 0.000 0.451 112 P HA 0.293 nan 4.420 nan 0.000 0.278 112 P C -0.263 177.056 177.300 0.033 0.000 1.238 112 P CA -0.275 62.847 63.100 0.037 0.000 0.794 112 P CB 0.796 32.523 31.700 0.044 0.000 0.955 113 E N 1.103 121.322 120.200 0.032 0.000 2.376 113 E HA 0.222 4.572 4.350 0.000 0.000 0.254 113 E C 0.490 177.106 176.600 0.027 0.000 1.213 113 E CA -0.823 55.593 56.400 0.027 0.000 0.945 113 E CB 0.398 30.114 29.700 0.026 0.000 1.057 113 E HN 0.362 nan 8.360 nan 0.000 0.479 114 I N 0.761 121.345 120.570 0.023 0.000 2.836 114 I HA 0.007 4.177 4.170 0.000 0.000 0.285 114 I C 1.441 177.572 176.117 0.023 0.000 1.174 114 I CA 1.041 62.353 61.300 0.021 0.000 1.405 114 I CB 0.141 38.151 38.000 0.017 0.000 1.385 114 I HN 0.901 nan 8.210 nan 0.000 0.594 115 G N 4.342 113.156 108.800 0.022 0.000 2.143 115 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 115 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 115 G C 0.047 174.967 174.900 0.033 0.000 0.991 115 G CA 0.149 45.264 45.100 0.025 0.000 0.689 115 G HN 0.598 nan 8.290 nan 0.000 0.522 116 E N -0.183 120.037 120.200 0.033 0.000 2.369 116 E HA 0.683 5.033 4.350 0.000 0.000 0.270 116 E C 0.155 176.768 176.600 0.022 0.000 0.909 116 E CA -0.302 56.124 56.400 0.044 0.000 0.775 116 E CB 1.240 30.976 29.700 0.060 0.000 1.270 116 E HN 0.134 nan 8.360 nan 0.000 0.445 117 S N 2.110 117.800 115.700 -0.017 0.000 2.563 117 S HA -0.017 4.453 4.470 0.000 0.000 0.294 117 S C 0.809 175.400 174.600 -0.016 0.000 1.279 117 S CA 0.235 58.381 58.200 -0.090 0.000 1.069 117 S CB 0.377 63.334 63.200 -0.404 0.000 0.828 117 S HN 0.387 nan 8.310 nan 0.000 0.497 118 K N 1.264 121.656 120.400 -0.014 0.000 2.361 118 K HA 0.130 4.450 4.320 0.000 0.000 0.196 118 K C 0.035 176.639 176.600 0.007 0.000 1.039 118 K CA 0.527 56.818 56.287 0.006 0.000 1.001 118 K CB 0.173 32.677 32.500 0.007 0.000 0.795 118 K HN 0.480 nan 8.250 nan 0.000 0.495 119 I N 2.756 123.323 120.570 -0.005 0.000 2.291 119 I HA 0.205 4.375 4.170 0.000 0.000 0.290 119 I C -0.343 175.781 176.117 0.012 0.000 1.050 119 I CA -0.334 60.967 61.300 0.001 0.000 1.245 119 I CB 0.337 38.337 38.000 -0.000 0.000 1.405 119 I HN -0.042 nan 8.210 nan 0.000 0.478 120 L N 7.292 128.513 121.223 -0.004 0.000 2.346 120 L HA 0.566 4.906 4.340 0.000 0.000 0.274 120 L C -0.026 176.783 176.870 -0.102 0.000 1.007 120 L CA -0.492 54.317 54.840 -0.052 0.000 0.818 120 L CB 1.850 43.857 42.059 -0.087 0.000 1.284 120 L HN 0.452 nan 8.230 nan 0.000 0.424 121 K N 1.845 122.147 120.400 -0.165 0.000 2.523 121 K HA 0.390 4.710 4.320 0.000 0.000 0.257 121 K C -1.887 174.508 176.600 -0.342 0.000 0.932 121 K CA -0.682 55.464 56.287 -0.236 0.000 0.812 121 K CB 2.237 34.584 32.500 -0.254 0.000 1.326 121 K HN 0.317 nan 8.250 nan 0.000 0.433 122 W N 1.819 122.975 121.300 -0.240 0.000 2.417 122 W HA 0.389 5.049 4.660 0.000 0.000 0.317 122 W C -0.476 175.853 176.519 -0.316 0.000 1.121 122 W CA -0.257 57.019 57.345 -0.114 0.000 1.208 122 W CB 0.766 30.166 29.460 -0.100 0.000 1.253 122 W HN 0.417 nan 8.180 nan 0.000 0.533 123 Y N 1.833 122.292 120.300 0.264 0.000 2.391 123 Y HA 0.377 4.927 4.550 0.000 0.000 0.341 123 Y C 0.636 176.620 175.900 0.140 0.000 0.965 123 Y CA -1.091 57.095 58.100 0.143 0.000 1.067 123 Y CB 1.736 40.246 38.460 0.083 0.000 1.199 123 Y HN 0.375 nan 8.280 nan 0.000 0.450 124 S N 1.450 117.278 115.700 0.213 0.000 2.713 124 S HA 0.359 4.829 4.470 0.000 0.000 0.277 124 S C 0.861 175.540 174.600 0.133 0.000 1.168 124 S CA -0.847 57.439 58.200 0.143 0.000 0.994 124 S CB 1.383 64.628 63.200 0.076 0.000 1.054 124 S HN 0.760 nan 8.310 nan 0.000 0.555 125 K N 0.442 120.890 120.400 0.081 0.000 2.147 125 K HA -0.142 4.178 4.320 0.000 0.000 0.205 125 K C 2.186 178.814 176.600 0.047 0.000 1.049 125 K CA 1.543 57.861 56.287 0.052 0.000 0.936 125 K CB -0.216 32.299 32.500 0.026 0.000 0.722 125 K HN 0.814 nan 8.250 nan 0.000 0.446 126 E N 1.332 121.560 120.200 0.046 0.000 2.047 126 E HA -0.215 4.135 4.350 0.000 0.000 0.191 126 E C 1.217 177.848 176.600 0.052 0.000 0.987 126 E CA 1.415 57.836 56.400 0.035 0.000 0.799 126 E CB 0.105 29.820 29.700 0.025 0.000 0.752 126 E HN 0.169 nan 8.360 nan 0.000 0.449 127 D N 0.797 121.252 120.400 0.093 0.000 2.149 127 D HA -0.172 4.468 4.640 0.000 0.000 0.198 127 D C 2.152 178.583 176.300 0.218 0.000 0.990 127 D CA 0.861 54.957 54.000 0.160 0.000 0.839 127 D CB -0.242 40.678 40.800 0.199 0.000 0.948 127 D HN 0.279 nan 8.370 nan 0.000 0.460 128 L N 0.447 121.766 121.223 0.160 0.000 2.046 128 L HA -0.148 4.193 4.340 0.000 0.000 0.208 128 L C 2.474 179.330 176.870 -0.023 0.000 1.077 128 L CA 1.102 55.950 54.840 0.015 0.000 0.747 128 L CB -0.316 41.733 42.059 -0.017 0.000 0.896 128 L HN -0.015 nan 8.230 nan 0.000 0.432 129 K N 0.027 120.424 120.400 -0.005 0.000 2.147 129 K HA -0.150 4.170 4.320 0.000 0.000 0.205 129 K C 1.574 178.147 176.600 -0.046 0.000 1.049 129 K CA 1.307 57.580 56.287 -0.022 0.000 0.936 129 K CB 0.111 32.606 32.500 -0.009 0.000 0.722 129 K HN 0.303 nan 8.250 nan 0.000 0.446 130 N N 0.457 119.128 118.700 -0.049 0.000 2.424 130 N HA 0.038 4.778 4.740 0.000 0.000 0.178 130 N C 0.047 175.383 175.510 -0.289 0.000 1.060 130 N CA 0.472 53.450 53.050 -0.118 0.000 0.901 130 N CB 0.139 38.589 38.487 -0.063 0.000 0.979 130 N HN 0.169 nan 8.380 nan 0.000 0.451 131 A N 0.215 122.931 122.820 -0.173 0.000 2.466 131 A HA 0.092 4.412 4.320 0.000 0.000 0.238 131 A C 0.271 177.669 177.584 -0.311 0.000 1.074 131 A CA 0.238 52.161 52.037 -0.189 0.000 0.774 131 A CB 0.033 19.014 19.000 -0.032 0.000 1.015 131 A HN 0.411 nan 8.150 nan 0.000 0.498 132 H N -0.064 119.034 119.070 0.046 0.000 2.827 132 H HA 0.096 4.652 4.556 0.000 0.000 0.269 132 H C 0.209 175.549 175.328 0.021 0.000 1.031 132 H CA 0.477 56.542 56.048 0.028 0.000 1.202 132 H CB 0.335 30.114 29.762 0.029 0.000 1.511 132 H HN 0.723 nan 8.280 nan 0.000 0.517 133 N N 1.015 119.778 118.700 0.104 0.000 2.480 133 N HA 0.151 4.891 4.740 0.000 0.000 0.281 133 N C -0.817 174.703 175.510 0.017 0.000 1.381 133 N CA -0.087 53.003 53.050 0.067 0.000 0.903 133 N CB 0.169 38.703 38.487 0.079 0.000 1.274 133 N HN 0.189 nan 8.380 nan 0.000 0.505 134 I N 0.550 121.112 120.570 -0.013 0.000 2.418 134 I HA 0.224 4.394 4.170 0.000 0.000 0.287 134 I C -0.117 175.989 176.117 -0.019 0.000 1.008 134 I CA -0.765 60.507 61.300 -0.046 0.000 1.104 134 I CB 1.931 39.854 38.000 -0.128 0.000 1.264 134 I HN -0.063 nan 8.210 nan 0.000 0.438 135 Q N 3.269 123.070 119.800 0.000 0.000 2.421 135 Q HA -0.027 4.313 4.340 0.000 0.000 0.255 135 Q C 0.880 176.880 176.000 0.000 0.000 1.013 135 Q CA -0.019 55.789 55.803 0.008 0.000 0.895 135 Q CB 1.217 29.968 28.738 0.022 0.000 1.271 135 Q HN 0.472 nan 8.270 nan 0.000 0.460 136 E N 2.057 122.255 120.200 -0.004 0.000 2.097 136 E HA -0.280 4.070 4.350 0.000 0.000 0.196 136 E C 1.449 178.039 176.600 -0.017 0.000 1.000 136 E CA 2.123 58.515 56.400 -0.013 0.000 0.804 136 E CB -0.034 29.658 29.700 -0.014 0.000 0.740 136 E HN 0.726 nan 8.360 nan 0.000 0.454 137 N N 0.438 119.134 118.700 -0.006 0.000 2.244 137 N HA -0.167 4.573 4.740 0.000 0.000 0.183 137 N C 1.657 177.175 175.510 0.013 0.000 1.016 137 N CA 1.299 54.343 53.050 -0.010 0.000 0.866 137 N CB -0.333 38.153 38.487 -0.002 0.000 0.980 137 N HN 0.217 nan 8.380 nan 0.000 0.430 138 I N 1.216 121.819 120.570 0.056 0.000 2.353 138 I HA -0.065 4.105 4.170 0.000 0.000 0.248 138 I C 2.440 178.585 176.117 0.047 0.000 1.119 138 I CA 0.425 61.807 61.300 0.137 0.000 1.417 138 I CB -0.967 37.111 38.000 0.130 0.000 1.078 138 I HN 0.091 nan 8.210 nan 0.000 0.421 139 L N -0.040 121.173 121.223 -0.017 0.000 2.046 139 L HA -0.129 4.211 4.340 0.000 0.000 0.208 139 L C 1.423 178.240 176.870 -0.088 0.000 1.077 139 L CA 0.635 55.440 54.840 -0.059 0.000 0.747 139 L CB -0.446 41.580 42.059 -0.055 0.000 0.896 139 L HN -0.027 nan 8.230 nan 0.000 0.432 143 T N -0.974 113.447 114.554 -0.220 0.000 2.857 143 T HA -0.058 4.292 4.350 0.000 0.000 0.266 143 T C 1.460 176.045 174.700 -0.192 0.000 1.048 143 T CA 1.663 63.672 62.100 -0.151 0.000 1.139 143 T CB -0.414 68.394 68.868 -0.100 0.000 0.874 143 T HN 0.510 nan 8.240 nan 0.000 0.455 144 E N 1.678 121.724 120.200 -0.256 0.000 2.077 144 E HA -0.000 4.350 4.350 0.000 0.000 0.193 144 E C 2.702 179.074 176.600 -0.379 0.000 0.989 144 E CA 0.983 57.254 56.400 -0.214 0.000 0.800 144 E CB -0.390 29.279 29.700 -0.051 0.000 0.746 144 E HN 0.675 nan 8.360 nan 0.000 0.452 145 A N 1.339 123.681 122.820 -0.797 0.000 1.883 145 A HA -0.194 4.126 4.320 0.000 0.000 0.217 145 A C 2.147 179.554 177.584 -0.295 0.000 1.186 145 A CA 1.144 52.702 52.037 -0.797 0.000 0.624 145 A CB -0.520 17.978 19.000 -0.838 0.000 0.822 145 A HN 0.115 nan 8.150 nan 0.000 0.444 146 L N 0.246 121.348 121.223 -0.202 0.000 1.994 146 L HA -0.160 4.180 4.340 0.000 0.000 0.208 146 L C 1.910 178.737 176.870 -0.072 0.000 1.071 146 L CA 2.177 56.971 54.840 -0.078 0.000 0.745 146 L CB -1.032 41.005 42.059 -0.036 0.000 0.892 146 L HN 0.366 nan 8.230 nan 0.000 0.431 147 D N -1.076 119.270 120.400 -0.090 0.000 2.144 147 D HA -0.188 4.452 4.640 0.000 0.000 0.199 147 D C 2.210 178.470 176.300 -0.066 0.000 0.984 147 D CA 1.071 55.033 54.000 -0.063 0.000 0.834 147 D CB -0.020 40.745 40.800 -0.058 0.000 0.955 147 D HN 0.217 nan 8.370 nan 0.000 0.465 148 L N -0.358 120.803 121.223 -0.103 0.000 2.095 148 L HA -0.042 4.298 4.340 0.000 0.000 0.204 148 L C 1.610 178.420 176.870 -0.101 0.000 1.080 148 L CA 1.240 56.004 54.840 -0.127 0.000 0.759 148 L CB 0.068 41.997 42.059 -0.216 0.000 0.914 148 L HN -0.080 nan 8.230 nan 0.000 0.439 149 L N -0.763 120.412 121.223 -0.080 0.000 2.638 149 L HA 0.211 4.551 4.340 0.000 0.000 0.232 149 L C 1.168 178.039 176.870 0.000 0.000 1.099 149 L CA 0.202 55.030 54.840 -0.021 0.000 0.883 149 L CB -0.682 41.380 42.059 0.006 0.000 1.136 149 L HN 0.409 nan 8.230 nan 0.000 0.492 150 E N 0.000 120.196 120.200 -0.007 0.000 2.725 150 E HA 0.000 4.350 4.350 0.000 0.000 0.291 150 E CA 0.000 56.403 56.400 0.005 0.000 0.976 150 E CB 0.000 29.706 29.700 0.010 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440