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 1s8a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPQDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 1.726 121.934 120.200 0.014 0.000 2.376 2 E HA 0.591 4.941 4.350 -0.000 0.000 0.266 2 E C -1.330 175.273 176.600 0.006 0.000 1.009 2 E CA -0.077 56.331 56.400 0.014 0.000 0.902 2 E CB 0.320 30.035 29.700 0.026 0.000 0.972 2 E HN 0.551 nan 8.360 nan 0.000 0.439 3 L N 1.641 122.867 121.223 0.004 0.000 2.319 3 L HA 0.851 5.191 4.340 -0.000 0.000 0.267 3 L C 0.566 177.450 176.870 0.024 0.000 1.011 3 L CA -0.833 54.009 54.840 0.003 0.000 0.818 3 L CB 2.546 44.600 42.059 -0.009 0.000 1.316 3 L HN 0.711 nan 8.230 nan 0.000 0.432 4 T N -0.883 113.694 114.554 0.037 0.000 2.654 4 T HA 0.636 4.986 4.350 -0.000 0.000 0.289 4 T C -0.892 173.840 174.700 0.054 0.000 1.062 4 T CA -0.131 61.999 62.100 0.050 0.000 1.041 4 T CB 1.981 70.891 68.868 0.071 0.000 1.417 4 T HN 0.814 nan 8.240 nan 0.000 0.510 5 T N -0.315 114.273 114.554 0.056 0.000 2.930 5 T HA 0.801 5.151 4.350 -0.000 0.000 0.290 5 T C -0.782 173.954 174.700 0.060 0.000 1.052 5 T CA -0.899 61.234 62.100 0.054 0.000 1.017 5 T CB 1.838 70.730 68.868 0.039 0.000 1.137 5 T HN 0.765 nan 8.240 nan 0.000 0.511 6 R N 0.199 120.733 120.500 0.056 0.000 2.651 6 R HA 0.564 4.904 4.340 -0.000 0.000 0.278 6 R C -1.439 174.880 176.300 0.033 0.000 1.010 6 R CA -0.533 55.595 56.100 0.047 0.000 0.896 6 R CB 2.190 32.525 30.300 0.059 0.000 1.211 6 R HN 0.798 nan 8.270 nan 0.000 0.456 7 T N 5.076 119.644 114.554 0.023 0.000 2.743 7 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 7 T C -0.055 174.653 174.700 0.012 0.000 0.972 7 T CA -0.524 61.587 62.100 0.018 0.000 0.967 7 T CB 0.474 69.352 68.868 0.017 0.000 0.926 7 T HN 0.315 nan 8.240 nan 0.000 0.459 8 L N 6.845 128.072 121.223 0.006 0.000 2.361 8 L HA 0.298 4.638 4.340 -0.000 0.000 0.278 8 L C -1.637 175.229 176.870 -0.007 0.000 1.113 8 L CA -1.995 52.843 54.840 -0.004 0.000 0.849 8 L CB 0.079 42.121 42.059 -0.028 0.000 1.155 8 L HN 0.319 nan 8.230 nan 0.000 0.452 9 P HA -0.032 nan 4.420 nan 0.000 0.269 9 P C 0.303 177.593 177.300 -0.016 0.000 1.217 9 P CA -0.148 62.957 63.100 0.008 0.000 0.783 9 P CB 1.077 32.799 31.700 0.036 0.000 0.898 10 A N 3.167 125.983 122.820 -0.006 0.000 1.908 10 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 10 A C 1.582 179.185 177.584 0.032 0.000 1.181 10 A CA 1.174 53.213 52.037 0.003 0.000 0.627 10 A CB -0.677 18.326 19.000 0.005 0.000 0.818 10 A HN 0.589 nan 8.150 nan 0.000 0.445 11 R N 1.262 121.762 120.500 -0.001 0.000 2.248 11 R HA 0.164 4.504 4.340 -0.000 0.000 0.337 11 R C -0.734 175.567 176.300 0.000 0.000 1.106 11 R CA -0.434 55.671 56.100 0.008 0.000 0.959 11 R CB 0.277 30.522 30.300 -0.092 0.000 1.075 11 R HN 0.163 nan 8.270 nan 0.000 0.480 12 K N 2.891 123.382 120.400 0.151 0.000 2.202 12 K HA 0.135 4.455 4.320 -0.000 0.000 0.264 12 K C -0.284 176.220 176.600 -0.161 0.000 1.010 12 K CA -0.348 55.857 56.287 -0.136 0.000 0.940 12 K CB 0.818 33.060 32.500 -0.429 0.000 0.983 12 K HN 0.585 nan 8.250 nan 0.000 0.475 13 H N 2.449 121.534 119.070 0.026 0.000 2.641 13 H HA 0.313 4.869 4.556 -0.000 0.000 0.295 13 H C -0.067 175.285 175.328 0.041 0.000 1.070 13 H CA -0.384 55.724 56.048 0.099 0.000 1.257 13 H CB 0.303 30.050 29.762 -0.025 0.000 1.393 13 H HN 0.301 nan 8.280 nan 0.000 0.464 14 I N 2.293 122.995 120.570 0.220 0.000 2.377 14 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 14 I C 0.392 176.622 176.117 0.190 0.000 0.987 14 I CA -0.794 60.600 61.300 0.156 0.000 1.185 14 I CB 1.631 39.725 38.000 0.157 0.000 1.341 14 I HN 0.469 nan 8.210 nan 0.000 0.455 15 A N 7.849 130.718 122.820 0.083 0.000 2.274 15 A HA 0.794 5.114 4.320 -0.000 0.000 0.309 15 A C -0.681 176.910 177.584 0.012 0.000 1.226 15 A CA -0.427 51.642 52.037 0.054 0.000 0.853 15 A CB 0.460 19.434 19.000 -0.043 0.000 1.146 15 A HN 0.705 nan 8.150 nan 0.000 0.518 16 L N 3.385 124.616 121.223 0.012 0.000 2.325 16 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 16 L C -0.957 175.872 176.870 -0.068 0.000 1.004 16 L CA -0.657 54.159 54.840 -0.041 0.000 0.823 16 L CB 1.761 43.825 42.059 0.007 0.000 1.236 16 L HN 0.437 nan 8.230 nan 0.000 0.415 17 V N 2.030 121.881 119.914 -0.105 0.000 2.888 17 V HA 0.905 5.025 4.120 -0.000 0.000 0.309 17 V C -0.573 175.584 176.094 0.105 0.000 1.114 17 V CA -0.551 61.697 62.300 -0.088 0.000 0.940 17 V CB 1.970 33.537 31.823 -0.426 0.000 1.021 17 V HN 0.830 nan 8.190 nan 0.000 0.426 18 A N 2.087 125.018 122.820 0.185 0.000 2.547 18 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 18 A C -1.032 176.768 177.584 0.361 0.000 1.056 18 A CA -0.592 51.616 52.037 0.285 0.000 0.688 18 A CB 1.118 20.232 19.000 0.191 0.000 1.282 18 A HN 0.956 nan 8.150 nan 0.000 0.400 19 H N 0.662 119.903 119.070 0.285 0.000 2.615 19 H HA 0.085 4.641 4.556 -0.000 0.000 0.363 19 H C 0.286 175.677 175.328 0.106 0.000 1.148 19 H CA -0.612 55.548 56.048 0.187 0.000 1.401 19 H CB 1.044 30.912 29.762 0.177 0.000 1.461 19 H HN 0.791 nan 8.280 nan 0.000 0.588 20 D N 0.958 121.430 120.400 0.121 0.000 2.154 20 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 20 D C 1.522 177.874 176.300 0.087 0.000 1.003 20 D CA 1.765 55.780 54.000 0.024 0.000 0.849 20 D CB -0.409 40.312 40.800 -0.132 0.000 0.942 20 D HN 0.667 nan 8.370 nan 0.000 0.446 21 H N -1.456 117.681 119.070 0.112 0.000 2.545 21 H HA 0.053 4.609 4.556 -0.000 0.000 0.282 21 H C 1.381 176.759 175.328 0.083 0.000 1.020 21 H CA 0.283 56.378 56.048 0.079 0.000 1.243 21 H CB 0.182 29.976 29.762 0.053 0.000 1.377 21 H HN 0.179 nan 8.280 nan 0.000 0.581 22 C N -0.365 119.074 119.300 0.231 0.000 3.038 22 C HA 0.111 4.571 4.460 -0.000 0.000 0.279 22 C C 2.053 177.184 174.990 0.235 0.000 1.276 22 C CA -0.490 58.649 59.018 0.203 0.000 1.697 22 C CB -0.073 27.790 27.740 0.205 0.000 2.032 22 C HN 0.491 nan 8.230 nan 0.000 0.636 23 K N 1.335 121.854 120.400 0.199 0.000 2.057 23 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 23 K C 2.614 179.313 176.600 0.166 0.000 1.049 23 K CA 2.036 58.427 56.287 0.172 0.000 0.931 23 K CB -0.187 32.394 32.500 0.135 0.000 0.714 23 K HN 0.612 nan 8.250 nan 0.000 0.440 24 Q N 1.026 120.917 119.800 0.152 0.000 2.050 24 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 24 Q C 1.946 178.048 176.000 0.170 0.000 0.980 24 Q CA 2.004 57.889 55.803 0.136 0.000 0.840 24 Q CB -0.721 28.082 28.738 0.109 0.000 0.898 24 Q HN 0.367 nan 8.270 nan 0.000 0.424 25 M N -0.537 119.177 119.600 0.190 0.000 2.080 25 M HA -0.078 4.402 4.480 -0.000 0.000 0.260 25 M C 2.417 178.946 176.300 0.381 0.000 1.068 25 M CA 1.684 57.126 55.300 0.236 0.000 1.109 25 M CB -0.268 32.429 32.600 0.162 0.000 1.342 25 M HN 0.470 nan 8.290 nan 0.000 0.405 26 L N 0.534 122.002 121.223 0.409 0.000 2.046 26 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 26 L C 2.365 179.424 176.870 0.315 0.000 1.077 26 L CA 1.799 56.833 54.840 0.323 0.000 0.747 26 L CB -0.528 41.572 42.059 0.070 0.000 0.896 26 L HN 0.254 nan 8.230 nan 0.000 0.432 27 M N -0.475 119.262 119.600 0.228 0.000 2.115 27 M HA -0.228 4.252 4.480 -0.000 0.000 0.258 27 M C 2.537 178.951 176.300 0.191 0.000 1.071 27 M CA 2.286 57.693 55.300 0.178 0.000 1.100 27 M CB -1.756 30.923 32.600 0.133 0.000 1.292 27 M HN 0.611 nan 8.290 nan 0.000 0.415 28 S N -1.013 114.806 115.700 0.197 0.000 2.399 28 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 28 S C 1.727 176.458 174.600 0.219 0.000 1.022 28 S CA 1.072 59.372 58.200 0.166 0.000 0.983 28 S CB -1.061 62.226 63.200 0.145 0.000 0.803 28 S HN 0.630 nan 8.310 nan 0.000 0.480 29 W N 2.166 123.562 121.300 0.160 0.000 2.381 29 W HA -0.018 4.642 4.660 -0.000 0.000 0.301 29 W C 2.063 178.735 176.519 0.255 0.000 1.205 29 W CA 1.202 58.687 57.345 0.233 0.000 1.285 29 W CB -0.467 29.143 29.460 0.251 0.000 1.133 29 W HN 0.115 nan 8.180 nan 0.000 0.521 30 V N 1.026 121.114 119.914 0.291 0.000 2.295 30 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 30 V C 2.141 178.217 176.094 -0.031 0.000 1.049 30 V CA 2.421 64.774 62.300 0.088 0.000 1.024 30 V CB -0.912 31.018 31.823 0.179 0.000 0.648 30 V HN 0.192 nan 8.190 nan 0.000 0.447 31 E N -0.036 120.171 120.200 0.012 0.000 2.085 31 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 31 E C 2.393 178.928 176.600 -0.109 0.000 0.994 31 E CA 1.252 57.635 56.400 -0.029 0.000 0.801 31 E CB -0.224 29.477 29.700 0.002 0.000 0.743 31 E HN 0.537 nan 8.360 nan 0.000 0.453 32 R N -0.089 120.314 120.500 -0.162 0.000 2.237 32 R HA -0.072 4.268 4.340 -0.000 0.000 0.219 32 R C 0.834 176.780 176.300 -0.589 0.000 1.080 32 R CA 0.901 56.802 56.100 -0.331 0.000 0.995 32 R CB -0.064 30.026 30.300 -0.350 0.000 0.875 32 R HN 0.317 nan 8.270 nan 0.000 0.462 33 H N -0.992 117.830 119.070 -0.414 0.000 2.674 33 H HA 0.133 4.689 4.556 -0.000 0.000 0.274 33 H C 1.310 176.477 175.328 -0.269 0.000 1.121 33 H CA -0.302 55.483 56.048 -0.437 0.000 1.132 33 H CB 0.547 29.825 29.762 -0.805 0.000 1.606 33 H HN 0.111 nan 8.280 nan 0.000 0.558 34 Q N 1.233 120.964 119.800 -0.115 0.000 2.096 34 Q HA -0.142 4.198 4.340 -0.000 0.000 0.208 34 Q C -0.766 175.215 176.000 -0.033 0.000 0.993 34 Q CA 1.998 57.768 55.803 -0.055 0.000 0.862 34 Q CB -0.434 28.276 28.738 -0.048 0.000 0.915 34 Q HN 0.369 nan 8.270 nan 0.000 0.416 35 P HA -0.193 nan 4.420 nan 0.000 0.216 35 P C 0.920 178.221 177.300 0.000 0.000 1.153 35 P CA 1.369 64.450 63.100 -0.032 0.000 0.858 35 P CB -0.088 31.581 31.700 -0.052 0.000 0.789 36 L N -1.850 119.380 121.223 0.012 0.000 2.044 36 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 36 L C 2.491 179.485 176.870 0.206 0.000 1.075 36 L CA 1.209 56.102 54.840 0.088 0.000 0.747 36 L CB -1.191 40.894 42.059 0.043 0.000 0.903 36 L HN -0.079 nan 8.230 nan 0.000 0.435 37 L N -0.169 121.145 121.223 0.150 0.000 2.131 37 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 37 L C 2.474 179.449 176.870 0.175 0.000 1.092 37 L CA 1.186 56.156 54.840 0.216 0.000 0.759 37 L CB -0.609 41.516 42.059 0.111 0.000 0.903 37 L HN 0.313 nan 8.230 nan 0.000 0.435 38 E N 0.074 120.321 120.200 0.079 0.000 2.209 38 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 38 E C 1.747 178.343 176.600 -0.008 0.000 0.993 38 E CA 0.990 57.407 56.400 0.029 0.000 0.819 38 E CB -0.050 29.652 29.700 0.003 0.000 0.745 38 E HN 0.607 nan 8.360 nan 0.000 0.477 39 Q N -0.471 119.300 119.800 -0.047 0.000 2.365 39 Q HA 0.056 4.396 4.340 -0.000 0.000 0.203 39 Q C 0.124 175.873 176.000 -0.417 0.000 0.929 39 Q CA 0.232 55.904 55.803 -0.217 0.000 0.948 39 Q CB 0.378 28.954 28.738 -0.269 0.000 1.043 39 Q HN 0.255 nan 8.270 nan 0.000 0.505 40 H N -1.278 117.809 119.070 0.027 0.000 2.869 40 H HA 0.417 4.973 4.556 -0.000 0.000 0.342 40 H C -0.774 174.547 175.328 -0.012 0.000 1.250 40 H CA -0.934 55.115 56.048 0.002 0.000 1.217 40 H CB 1.524 31.325 29.762 0.065 0.000 1.917 40 H HN -0.206 nan 8.280 nan 0.000 0.586 41 V N 2.806 122.788 119.914 0.115 0.000 2.394 41 V HA 0.264 4.384 4.120 -0.000 0.000 0.282 41 V C 0.148 176.341 176.094 0.164 0.000 1.031 41 V CA -0.572 61.775 62.300 0.078 0.000 0.881 41 V CB 1.009 32.886 31.823 0.090 0.000 0.982 41 V HN 0.295 nan 8.190 nan 0.000 0.451 42 L N 5.437 126.684 121.223 0.040 0.000 2.317 42 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 42 L C -1.039 175.777 176.870 -0.091 0.000 1.024 42 L CA -0.602 54.287 54.840 0.082 0.000 0.810 42 L CB 1.319 43.415 42.059 0.061 0.000 1.240 42 L HN 0.493 nan 8.230 nan 0.000 0.427 43 Y N 1.062 121.385 120.300 0.039 0.000 2.570 43 Y HA 0.858 5.408 4.550 0.000 0.000 0.345 43 Y C 0.117 176.013 175.900 -0.006 0.000 1.014 43 Y CA -0.811 57.298 58.100 0.014 0.000 1.063 43 Y CB 2.336 40.799 38.460 0.005 0.000 1.272 43 Y HN 0.684 nan 8.280 nan 0.000 0.477 44 A N -0.063 122.833 122.820 0.127 0.000 2.586 44 A HA 0.645 4.965 4.320 -0.000 0.000 0.291 44 A C -0.722 176.875 177.584 0.023 0.000 1.062 44 A CA -0.674 51.393 52.037 0.049 0.000 0.666 44 A CB 0.366 19.386 19.000 0.033 0.000 1.281 44 A HN 0.715 nan 8.150 nan 0.000 0.421 45 T N -0.500 114.049 114.554 -0.009 0.000 2.828 45 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 45 T C 1.622 176.328 174.700 0.009 0.000 1.019 45 T CA 0.237 62.331 62.100 -0.010 0.000 1.031 45 T CB 0.769 69.622 68.868 -0.025 0.000 1.001 45 T HN 1.909 nan 8.240 nan 0.000 0.531 46 G N 1.397 110.203 108.800 0.010 0.000 2.839 46 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 46 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 46 G C 1.486 176.397 174.900 0.019 0.000 1.271 46 G CA 1.827 46.935 45.100 0.014 0.000 0.789 46 G HN 0.820 nan 8.290 nan 0.000 0.659 47 T N 0.528 115.098 114.554 0.026 0.000 2.652 47 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 47 T C 2.545 177.267 174.700 0.038 0.000 1.039 47 T CA 2.139 64.258 62.100 0.032 0.000 1.153 47 T CB -0.943 67.948 68.868 0.039 0.000 0.863 47 T HN 0.350 nan 8.240 nan 0.000 0.428 48 T N 1.322 115.903 114.554 0.044 0.000 2.665 48 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 48 T C 2.274 176.996 174.700 0.037 0.000 1.035 48 T CA 1.498 63.627 62.100 0.048 0.000 1.151 48 T CB -1.062 67.834 68.868 0.046 0.000 0.862 48 T HN 0.557 nan 8.240 nan 0.000 0.438 49 G N 2.009 110.825 108.800 0.027 0.000 2.446 49 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 49 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 49 G C 1.667 176.578 174.900 0.018 0.000 1.168 49 G CA 0.759 45.871 45.100 0.020 0.000 0.771 49 G HN 0.423 nan 8.290 nan 0.000 0.551 50 N N 0.399 119.110 118.700 0.018 0.000 2.142 50 N HA -0.012 4.728 4.740 -0.000 0.000 0.186 50 N C 2.386 177.910 175.510 0.022 0.000 1.023 50 N CA 0.752 53.812 53.050 0.016 0.000 0.852 50 N CB -0.237 38.259 38.487 0.015 0.000 0.998 50 N HN 0.289 nan 8.380 nan 0.000 0.424 51 L N 0.910 122.151 121.223 0.031 0.000 2.042 51 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 51 L C 2.298 179.191 176.870 0.039 0.000 1.076 51 L CA 0.995 55.857 54.840 0.037 0.000 0.749 51 L CB -0.432 41.656 42.059 0.048 0.000 0.893 51 L HN 0.107 nan 8.230 nan 0.000 0.432 52 I N -0.198 120.397 120.570 0.042 0.000 2.163 52 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 52 I C 2.876 179.011 176.117 0.031 0.000 1.081 52 I CA 1.647 62.973 61.300 0.044 0.000 1.353 52 I CB -0.336 37.694 38.000 0.050 0.000 1.054 52 I HN 0.354 nan 8.210 nan 0.000 0.407 53 S N 1.116 116.828 115.700 0.021 0.000 2.383 53 S HA -0.283 4.187 4.470 -0.000 0.000 0.229 53 S C 2.160 176.767 174.600 0.011 0.000 1.030 53 S CA 1.320 59.527 58.200 0.011 0.000 1.002 53 S CB -0.624 62.577 63.200 0.002 0.000 0.829 53 S HN 0.412 nan 8.310 nan 0.000 0.467 54 R N 1.526 122.034 120.500 0.015 0.000 2.096 54 R HA 0.032 4.372 4.340 -0.000 0.000 0.235 54 R C 2.288 178.597 176.300 0.016 0.000 1.127 54 R CA 1.347 57.455 56.100 0.014 0.000 0.968 54 R CB -0.658 29.652 30.300 0.017 0.000 0.861 54 R HN 0.545 nan 8.270 nan 0.000 0.440 55 A N -0.377 122.456 122.820 0.022 0.000 2.081 55 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 55 A C 1.808 179.403 177.584 0.018 0.000 1.158 55 A CA 1.242 53.293 52.037 0.023 0.000 0.724 55 A CB 0.002 19.022 19.000 0.033 0.000 0.826 55 A HN 0.578 nan 8.150 nan 0.000 0.463 56 T N -6.201 108.364 114.554 0.017 0.000 2.975 56 T HA 0.412 4.762 4.350 -0.000 0.000 0.257 56 T C 1.464 176.168 174.700 0.006 0.000 1.003 56 T CA 1.143 63.250 62.100 0.012 0.000 0.932 56 T CB 0.311 69.188 68.868 0.016 0.000 1.087 56 T HN 1.574 nan 8.240 nan 0.000 0.512 57 G N 1.892 110.695 108.800 0.006 0.000 2.184 57 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 57 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 57 G C 0.149 175.048 174.900 -0.002 0.000 0.975 57 G CA 0.542 45.642 45.100 0.001 0.000 0.642 57 G HN 0.594 nan 8.290 nan 0.000 0.536 58 M N 0.731 120.332 119.600 0.002 0.000 2.226 58 M HA 0.394 4.874 4.480 -0.000 0.000 0.324 58 M C 1.030 177.325 176.300 -0.008 0.000 1.112 58 M CA 0.631 55.931 55.300 -0.000 0.000 1.176 58 M CB 0.246 32.853 32.600 0.011 0.000 1.430 58 M HN 0.488 nan 8.290 nan 0.000 0.462 59 N N 1.275 119.964 118.700 -0.018 0.000 2.422 59 N HA 0.519 5.259 4.740 -0.000 0.000 0.264 59 N C -1.154 174.324 175.510 -0.053 0.000 1.063 59 N CA -0.564 52.465 53.050 -0.036 0.000 0.959 59 N CB 0.723 39.184 38.487 -0.043 0.000 1.087 59 N HN 0.443 nan 8.380 nan 0.000 0.483 60 V N 2.612 122.490 119.914 -0.061 0.000 2.483 60 V HA 0.339 4.459 4.120 -0.000 0.000 0.297 60 V C -0.520 175.502 176.094 -0.119 0.000 1.027 60 V CA -1.274 60.977 62.300 -0.082 0.000 0.855 60 V CB 1.542 33.347 31.823 -0.030 0.000 0.995 60 V HN 0.820 nan 8.190 nan 0.000 0.424 61 N N 4.116 122.675 118.700 -0.235 0.000 2.421 61 N HA 0.299 5.039 4.740 -0.000 0.000 0.260 61 N C 0.181 175.638 175.510 -0.090 0.000 1.173 61 N CA 0.051 52.961 53.050 -0.234 0.000 0.960 61 N CB 1.599 39.765 38.487 -0.534 0.000 1.273 61 N HN 0.833 nan 8.380 nan 0.000 0.497 62 A N 3.726 126.522 122.820 -0.040 0.000 2.366 62 A HA 0.435 4.755 4.320 -0.000 0.000 0.272 62 A C 0.745 178.337 177.584 0.014 0.000 1.135 62 A CA -0.343 51.693 52.037 -0.002 0.000 0.804 62 A CB 0.630 19.627 19.000 -0.004 0.000 1.064 62 A HN 0.494 nan 8.150 nan 0.000 0.499 63 M N 1.505 121.121 119.600 0.026 0.000 2.634 63 M HA 0.448 4.928 4.480 -0.000 0.000 0.251 63 M C 0.198 176.503 176.300 0.009 0.000 1.092 63 M CA -0.428 54.885 55.300 0.022 0.000 1.015 63 M CB -0.272 32.341 32.600 0.021 0.000 1.427 63 M HN 0.535 nan 8.290 nan 0.000 0.580 64 L N 0.240 121.465 121.223 0.003 0.000 2.466 64 L HA 0.167 4.507 4.340 -0.000 0.000 0.257 64 L C 0.908 177.779 176.870 0.001 0.000 1.189 64 L CA -0.249 54.592 54.840 0.001 0.000 0.813 64 L CB 0.587 42.646 42.059 -0.001 0.000 1.118 64 L HN 0.671 nan 8.230 nan 0.000 0.471 65 S N 0.404 116.107 115.700 0.006 0.000 2.560 65 S HA 0.088 4.558 4.470 -0.000 0.000 0.284 65 S C 1.279 175.885 174.600 0.011 0.000 1.327 65 S CA 0.049 58.256 58.200 0.012 0.000 1.055 65 S CB 1.123 64.332 63.200 0.014 0.000 0.868 65 S HN 0.748 nan 8.310 nan 0.000 0.506 66 G N 5.440 114.253 108.800 0.021 0.000 2.553 66 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 66 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 66 G C -1.059 173.858 174.900 0.028 0.000 1.195 66 G CA 1.062 46.178 45.100 0.026 0.000 0.779 66 G HN 0.674 nan 8.290 nan 0.000 0.577 67 P HA -0.038 nan 4.420 nan 0.000 0.221 67 P C 1.674 178.980 177.300 0.010 0.000 1.145 67 P CA 1.055 64.165 63.100 0.017 0.000 0.795 67 P CB 0.074 31.778 31.700 0.007 0.000 0.775 68 M N -2.780 116.825 119.600 0.008 0.000 2.431 68 M HA 0.365 4.845 4.480 -0.000 0.000 0.237 68 M C 1.212 177.513 176.300 0.001 0.000 1.130 68 M CA 0.545 55.847 55.300 0.004 0.000 1.002 68 M CB -0.393 32.209 32.600 0.004 0.000 1.524 68 M HN 0.134 nan 8.290 nan 0.000 0.482 69 G N -0.729 108.071 108.800 -0.000 0.000 2.367 69 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.181 69 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.181 69 G C 1.027 175.917 174.900 -0.016 0.000 1.000 69 G CA 0.042 45.138 45.100 -0.006 0.000 0.693 69 G HN 0.450 nan 8.290 nan 0.000 0.480 70 G N 0.999 109.790 108.800 -0.015 0.000 2.469 70 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 70 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 70 G C 1.234 176.098 174.900 -0.060 0.000 1.150 70 G CA 1.946 47.028 45.100 -0.030 0.000 0.763 70 G HN 0.450 nan 8.290 nan 0.000 0.561 71 D N 0.239 120.601 120.400 -0.063 0.000 2.144 71 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 71 D C 2.695 178.949 176.300 -0.076 0.000 0.978 71 D CA 0.821 54.760 54.000 -0.102 0.000 0.833 71 D CB -0.267 40.496 40.800 -0.061 0.000 0.961 71 D HN 0.421 nan 8.370 nan 0.000 0.470 72 Q N 0.147 119.920 119.800 -0.045 0.000 2.172 72 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 72 Q C 2.172 178.142 176.000 -0.051 0.000 0.964 72 Q CA 0.713 56.493 55.803 -0.038 0.000 0.855 72 Q CB -0.049 28.675 28.738 -0.022 0.000 0.918 72 Q HN 0.432 nan 8.270 nan 0.000 0.444 73 Q N -0.046 119.723 119.800 -0.051 0.000 2.084 73 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 73 Q C 2.214 178.166 176.000 -0.081 0.000 0.978 73 Q CA 1.382 57.152 55.803 -0.055 0.000 0.844 73 Q CB 0.036 28.752 28.738 -0.037 0.000 0.898 73 Q HN 0.196 nan 8.270 nan 0.000 0.426 74 V N 0.216 120.074 119.914 -0.093 0.000 2.358 74 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 74 V C 2.217 178.234 176.094 -0.129 0.000 1.047 74 V CA 1.931 64.157 62.300 -0.124 0.000 1.035 74 V CB -1.115 30.619 31.823 -0.148 0.000 0.658 74 V HN 0.527 nan 8.190 nan 0.000 0.452 75 G N -0.338 108.403 108.800 -0.099 0.000 2.422 75 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 75 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 75 G C 1.770 176.611 174.900 -0.098 0.000 1.146 75 G CA 1.089 46.145 45.100 -0.073 0.000 0.769 75 G HN 0.600 nan 8.290 nan 0.000 0.547 76 A N 0.690 123.448 122.820 -0.103 0.000 1.877 76 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 76 A C 2.444 179.913 177.584 -0.192 0.000 1.186 76 A CA 1.331 53.293 52.037 -0.125 0.000 0.620 76 A CB -0.463 18.479 19.000 -0.097 0.000 0.822 76 A HN 0.351 nan 8.150 nan 0.000 0.443 77 L N -0.568 120.537 121.223 -0.196 0.000 2.042 77 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 77 L C 2.521 179.202 176.870 -0.316 0.000 1.076 77 L CA 1.308 55.993 54.840 -0.258 0.000 0.749 77 L CB -0.569 41.320 42.059 -0.282 0.000 0.893 77 L HN 0.403 nan 8.230 nan 0.000 0.432 78 I N -0.230 120.172 120.570 -0.281 0.000 2.142 78 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 78 I C 2.814 178.583 176.117 -0.580 0.000 1.078 78 I CA 1.695 62.808 61.300 -0.312 0.000 1.343 78 I CB -0.400 37.502 38.000 -0.163 0.000 1.046 78 I HN 0.359 nan 8.210 nan 0.000 0.405 79 S N 0.318 115.654 115.700 -0.607 0.000 2.419 79 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 79 S C 1.613 175.600 174.600 -1.022 0.000 1.016 79 S CA 1.195 58.760 58.200 -1.059 0.000 0.974 79 S CB -0.515 62.483 63.200 -0.337 0.000 0.786 79 S HN 0.513 nan 8.310 nan 0.000 0.492 80 E N 0.823 120.657 120.200 -0.611 0.000 2.489 80 E HA 0.273 4.623 4.350 -0.000 0.000 0.193 80 E C 1.100 177.429 176.600 -0.453 0.000 1.057 80 E CA 0.140 56.259 56.400 -0.469 0.000 0.866 80 E CB -0.280 29.232 29.700 -0.315 0.000 0.916 80 E HN 0.722 nan 8.360 nan 0.000 0.500 81 G N 1.998 110.476 108.800 -0.537 0.000 2.176 81 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.252 81 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.252 81 G C 0.679 175.393 174.900 -0.310 0.000 1.024 81 G CA 0.677 45.544 45.100 -0.388 0.000 0.755 81 G HN 0.273 nan 8.290 nan 0.000 0.507 82 K N -0.918 119.270 120.400 -0.353 0.000 2.358 82 K HA 0.343 4.663 4.320 -0.000 0.000 0.197 82 K C 0.608 176.928 176.600 -0.466 0.000 1.025 82 K CA 0.075 56.108 56.287 -0.423 0.000 1.104 82 K CB 0.736 32.992 32.500 -0.408 0.000 0.855 82 K HN 0.347 nan 8.250 nan 0.000 0.531 83 I N 1.349 121.720 120.570 -0.333 0.000 2.465 83 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 83 I C 0.024 176.067 176.117 -0.122 0.000 1.014 83 I CA -0.206 60.945 61.300 -0.248 0.000 1.093 83 I CB 1.810 39.655 38.000 -0.258 0.000 1.267 83 I HN 0.001 nan 8.210 nan 0.000 0.431 84 D N 4.072 124.447 120.400 -0.041 0.000 2.423 84 D HA 0.144 4.784 4.640 -0.000 0.000 0.212 84 D C 0.200 176.484 176.300 -0.028 0.000 1.060 84 D CA 0.827 54.809 54.000 -0.031 0.000 0.872 84 D CB 1.748 42.533 40.800 -0.025 0.000 1.012 84 D HN 0.169 nan 8.370 nan 0.000 0.503 85 V N 1.535 121.440 119.914 -0.015 0.000 2.888 85 V HA 0.358 4.478 4.120 -0.000 0.000 0.309 85 V C -1.250 174.863 176.094 0.031 0.000 1.114 85 V CA -0.974 61.340 62.300 0.024 0.000 0.940 85 V CB 3.039 34.893 31.823 0.052 0.000 1.021 85 V HN -0.065 nan 8.190 nan 0.000 0.426 86 L N 5.617 126.866 121.223 0.044 0.000 2.356 86 L HA 0.699 5.039 4.340 -0.000 0.000 0.277 86 L C -1.116 175.779 176.870 0.043 0.000 0.996 86 L CA -0.097 54.761 54.840 0.031 0.000 0.822 86 L CB 1.545 43.626 42.059 0.037 0.000 1.256 86 L HN 0.483 nan 8.230 nan 0.000 0.413 87 I N 6.474 127.036 120.570 -0.014 0.000 2.390 87 I HA 0.298 4.468 4.170 -0.000 0.000 0.283 87 I C -0.978 175.108 176.117 -0.053 0.000 1.016 87 I CA -0.114 61.112 61.300 -0.122 0.000 1.151 87 I CB 0.777 38.576 38.000 -0.335 0.000 1.293 87 I HN 0.630 nan 8.210 nan 0.000 0.458 88 F N 6.762 126.665 119.950 -0.078 0.000 2.532 88 F HA 0.447 4.974 4.527 -0.000 0.000 0.365 88 F C -0.675 175.279 175.800 0.258 0.000 1.112 88 F CA -0.723 57.293 58.000 0.027 0.000 1.082 88 F CB 0.873 39.916 39.000 0.072 0.000 1.319 88 F HN 0.264 nan 8.300 nan 0.000 0.457 89 F N 6.907 126.969 119.950 0.185 0.000 2.567 89 F HA 0.089 4.616 4.527 -0.000 0.000 0.352 89 F C 0.340 176.016 175.800 -0.207 0.000 1.229 89 F CA -0.878 57.071 58.000 -0.086 0.000 1.228 89 F CB 0.131 39.088 39.000 -0.071 0.000 1.568 89 F HN 0.432 nan 8.300 nan 0.000 0.634 90 W N 2.300 123.283 121.300 -0.528 0.000 2.303 90 W HA 0.274 4.934 4.660 -0.000 0.000 0.334 90 W C -0.574 175.772 176.519 -0.289 0.000 1.197 90 W CA -1.082 55.724 57.345 -0.897 0.000 1.262 90 W CB 0.383 29.044 29.460 -1.333 0.000 1.153 90 W HN 0.235 nan 8.180 nan 0.000 0.596 91 D N 3.962 124.452 120.400 0.149 0.000 2.365 91 D HA 0.146 4.786 4.640 -0.000 0.000 0.237 91 D C -1.151 175.118 176.300 -0.052 0.000 1.190 91 D CA -2.388 51.657 54.000 0.075 0.000 0.867 91 D CB 1.369 42.353 40.800 0.307 0.000 1.050 91 D HN 0.113 nan 8.370 nan 0.000 0.491 92 P HA 0.026 nan 4.420 nan 0.000 0.245 92 P C 0.802 178.047 177.300 -0.092 0.000 1.206 92 P CA 0.275 63.124 63.100 -0.418 0.000 0.781 92 P CB 0.449 31.747 31.700 -0.670 0.000 0.994 93 L N -0.864 120.333 121.223 -0.044 0.000 2.910 93 L HA 0.349 4.689 4.340 -0.000 0.000 0.252 93 L C 0.525 177.434 176.870 0.066 0.000 1.195 93 L CA -0.102 54.740 54.840 0.003 0.000 1.003 93 L CB -0.183 41.857 42.059 -0.031 0.000 1.328 93 L HN -0.025 nan 8.230 nan 0.000 0.540 94 N N 0.529 119.298 118.700 0.114 0.000 2.369 94 N HA 0.481 5.221 4.740 -0.000 0.000 0.287 94 N C -0.781 174.799 175.510 0.115 0.000 1.067 94 N CA -0.411 52.713 53.050 0.124 0.000 0.888 94 N CB 2.093 40.682 38.487 0.169 0.000 1.616 94 N HN 0.012 nan 8.380 nan 0.000 0.482 95 A N 2.678 125.546 122.820 0.080 0.000 2.451 95 A HA 0.390 4.710 4.320 -0.000 0.000 0.266 95 A C -0.212 177.393 177.584 0.034 0.000 1.119 95 A CA -0.115 51.962 52.037 0.066 0.000 0.786 95 A CB 0.078 19.106 19.000 0.047 0.000 1.061 95 A HN 0.386 nan 8.150 nan 0.000 0.503 96 V N 5.134 125.068 119.914 0.033 0.000 2.435 96 V HA 0.255 4.375 4.120 -0.000 0.000 0.290 96 V C -1.608 174.483 176.094 -0.005 0.000 1.030 96 V CA -1.137 61.147 62.300 -0.026 0.000 0.881 96 V CB 1.492 33.264 31.823 -0.085 0.000 0.983 96 V HN 0.772 nan 8.190 nan 0.000 0.445 97 P HA -0.170 nan 4.420 nan 0.000 0.215 97 P C 1.171 178.475 177.300 0.007 0.000 1.153 97 P CA 0.948 64.045 63.100 -0.004 0.000 0.853 97 P CB 0.133 31.827 31.700 -0.010 0.000 0.788 98 Q N -0.150 119.657 119.800 0.012 0.000 2.239 98 Q HA -0.020 4.320 4.340 -0.000 0.000 0.219 98 Q C 0.725 176.756 176.000 0.053 0.000 0.901 98 Q CA 0.481 56.305 55.803 0.034 0.000 0.949 98 Q CB -0.707 28.061 28.738 0.049 0.000 1.038 98 Q HN 0.219 nan 8.270 nan 0.000 0.458 99 D N 2.628 123.051 120.400 0.037 0.000 2.133 99 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 99 D C -0.726 175.574 176.300 0.001 0.000 1.001 99 D CA 1.941 55.958 54.000 0.027 0.000 0.844 99 D CB -0.263 40.546 40.800 0.016 0.000 0.944 99 D HN 0.314 nan 8.370 nan 0.000 0.447 100 P HA -0.117 nan 4.420 nan 0.000 0.215 100 P C 0.662 177.963 177.300 0.001 0.000 1.153 100 P CA 1.547 64.643 63.100 -0.006 0.000 0.853 100 P CB -0.076 31.624 31.700 -0.000 0.000 0.788 101 D N -0.168 120.245 120.400 0.021 0.000 2.144 101 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 101 D C 2.090 178.423 176.300 0.056 0.000 0.984 101 D CA 0.803 54.823 54.000 0.032 0.000 0.834 101 D CB -0.967 39.859 40.800 0.043 0.000 0.955 101 D HN 0.000 nan 8.370 nan 0.000 0.465 102 V N 0.456 120.420 119.914 0.084 0.000 2.295 102 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 102 V C 2.152 178.228 176.094 -0.030 0.000 1.049 102 V CA 1.575 63.947 62.300 0.120 0.000 1.024 102 V CB -0.324 31.521 31.823 0.037 0.000 0.648 102 V HN 0.053 nan 8.190 nan 0.000 0.447 103 K N 0.678 121.018 120.400 -0.101 0.000 2.057 103 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 103 K C 2.215 178.781 176.600 -0.057 0.000 1.050 103 K CA 1.491 57.703 56.287 -0.125 0.000 0.935 103 K CB -0.986 31.447 32.500 -0.113 0.000 0.715 103 K HN 0.443 nan 8.250 nan 0.000 0.439 104 A N 0.641 123.447 122.820 -0.024 0.000 1.908 104 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 104 A C 2.096 179.684 177.584 0.007 0.000 1.181 104 A CA 1.491 53.524 52.037 -0.006 0.000 0.627 104 A CB -0.628 18.373 19.000 0.001 0.000 0.818 104 A HN 0.253 nan 8.150 nan 0.000 0.445 105 L N -0.319 120.915 121.223 0.019 0.000 2.056 105 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 105 L C 2.241 179.141 176.870 0.050 0.000 1.078 105 L CA 1.631 56.488 54.840 0.028 0.000 0.749 105 L CB -0.519 41.553 42.059 0.021 0.000 0.901 105 L HN 0.391 nan 8.230 nan 0.000 0.433 106 L N -0.735 120.516 121.223 0.045 0.000 2.141 106 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 106 L C 2.789 179.664 176.870 0.008 0.000 1.094 106 L CA 1.304 56.160 54.840 0.026 0.000 0.763 106 L CB -0.537 41.480 42.059 -0.071 0.000 0.908 106 L HN 0.330 nan 8.230 nan 0.000 0.437 107 R N 0.563 121.057 120.500 -0.009 0.000 2.073 107 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 107 R C 2.333 178.635 176.300 0.004 0.000 1.134 107 R CA 1.337 57.428 56.100 -0.015 0.000 0.952 107 R CB -0.163 30.122 30.300 -0.024 0.000 0.850 107 R HN 0.313 nan 8.270 nan 0.000 0.433 108 L N 0.239 121.488 121.223 0.043 0.000 2.046 108 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 108 L C 2.688 179.657 176.870 0.165 0.000 1.077 108 L CA 1.252 56.165 54.840 0.122 0.000 0.747 108 L CB -0.555 41.601 42.059 0.163 0.000 0.896 108 L HN 0.345 nan 8.230 nan 0.000 0.432 109 A N -0.465 122.421 122.820 0.110 0.000 1.940 109 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 109 A C 2.317 179.952 177.584 0.084 0.000 1.176 109 A CA 2.404 54.506 52.037 0.108 0.000 0.631 109 A CB -0.829 18.220 19.000 0.083 0.000 0.814 109 A HN 0.406 nan 8.150 nan 0.000 0.446 110 T N -0.455 114.122 114.554 0.038 0.000 2.701 110 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 110 T C 1.911 176.584 174.700 -0.045 0.000 1.040 110 T CA 1.497 63.598 62.100 0.001 0.000 1.147 110 T CB -0.511 68.347 68.868 -0.018 0.000 0.865 110 T HN 0.152 nan 8.240 nan 0.000 0.426 111 V N -0.052 119.800 119.914 -0.103 0.000 2.282 111 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 111 V C 1.910 177.772 176.094 -0.387 0.000 1.057 111 V CA 1.509 63.639 62.300 -0.284 0.000 1.032 111 V CB -0.715 30.862 31.823 -0.409 0.000 0.645 111 V HN 0.633 nan 8.190 nan 0.000 0.447 112 W N -0.469 120.802 121.300 -0.049 0.000 3.077 112 W HA 0.200 4.860 4.660 0.000 0.000 0.245 112 W C 1.253 177.752 176.519 -0.033 0.000 1.316 112 W CA 0.367 57.684 57.345 -0.048 0.000 1.537 112 W CB -0.562 28.863 29.460 -0.059 0.000 1.131 112 W HN 0.416 nan 8.180 nan 0.000 0.695 113 N N 1.277 120.034 118.700 0.094 0.000 2.725 113 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 113 N C -0.521 175.041 175.510 0.087 0.000 1.031 113 N CA 1.135 54.225 53.050 0.067 0.000 0.720 113 N CB -1.428 37.081 38.487 0.038 0.000 0.930 113 N HN 0.387 nan 8.380 nan 0.000 0.543 114 I N -3.182 117.445 120.570 0.096 0.000 2.707 114 I HA 0.747 4.917 4.170 -0.000 0.000 0.309 114 I C -2.005 174.152 176.117 0.066 0.000 1.001 114 I CA -2.498 58.846 61.300 0.073 0.000 1.129 114 I CB 1.461 39.498 38.000 0.062 0.000 1.308 114 I HN -0.151 nan 8.210 nan 0.000 0.466 115 P HA 0.207 nan 4.420 nan 0.000 0.267 115 P C -1.071 176.281 177.300 0.086 0.000 1.205 115 P CA 0.018 63.167 63.100 0.082 0.000 0.765 115 P CB 0.809 32.570 31.700 0.102 0.000 0.828 116 V N 2.436 122.403 119.914 0.089 0.000 2.686 116 V HA 0.737 4.857 4.120 -0.000 0.000 0.306 116 V C -0.310 175.845 176.094 0.101 0.000 1.065 116 V CA -0.843 61.515 62.300 0.097 0.000 0.894 116 V CB 2.055 33.938 31.823 0.099 0.000 1.004 116 V HN 0.606 nan 8.190 nan 0.000 0.424 117 A N 2.114 125.000 122.820 0.110 0.000 2.343 117 A HA 0.770 5.090 4.320 -0.000 0.000 0.316 117 A C 0.452 178.155 177.584 0.197 0.000 1.104 117 A CA 0.118 52.224 52.037 0.116 0.000 0.768 117 A CB 1.698 20.743 19.000 0.074 0.000 1.213 117 A HN 1.054 nan 8.150 nan 0.000 0.456 118 T N -1.575 113.078 114.554 0.164 0.000 3.040 118 T HA 0.260 4.610 4.350 -0.000 0.000 0.266 118 T C 0.199 174.855 174.700 -0.074 0.000 1.005 118 T CA 0.256 62.462 62.100 0.177 0.000 0.906 118 T CB -0.585 68.406 68.868 0.204 0.000 1.082 118 T HN 0.812 nan 8.240 nan 0.000 0.531 119 N N -0.713 117.872 118.700 -0.192 0.000 2.853 119 N HA 0.439 5.179 4.740 -0.000 0.000 0.258 119 N C 0.518 175.685 175.510 -0.572 0.000 1.444 119 N CA -0.958 51.719 53.050 -0.623 0.000 0.837 119 N CB 1.066 39.314 38.487 -0.399 0.000 1.489 119 N HN -0.185 nan 8.380 nan 0.000 0.529 120 V N 0.026 119.531 119.914 -0.682 0.000 2.295 120 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 120 V C 2.444 178.511 176.094 -0.045 0.000 1.049 120 V CA 2.634 64.743 62.300 -0.318 0.000 1.024 120 V CB -1.392 30.326 31.823 -0.174 0.000 0.648 120 V HN 0.868 nan 8.190 nan 0.000 0.447 121 A N -0.174 122.630 122.820 -0.026 0.000 1.892 121 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 121 A C 2.399 180.107 177.584 0.206 0.000 1.188 121 A CA 2.781 54.892 52.037 0.123 0.000 0.631 121 A CB -1.074 17.957 19.000 0.052 0.000 0.822 121 A HN 0.515 nan 8.150 nan 0.000 0.447 122 T N 0.040 114.632 114.554 0.063 0.000 2.821 122 T HA 0.066 4.416 4.350 -0.000 0.000 0.267 122 T C 2.215 176.999 174.700 0.139 0.000 1.046 122 T CA 1.388 63.539 62.100 0.085 0.000 1.139 122 T CB -0.419 68.461 68.868 0.020 0.000 0.871 122 T HN 0.609 nan 8.240 nan 0.000 0.454 123 A N 1.977 124.831 122.820 0.057 0.000 1.902 123 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 123 A C 2.106 179.812 177.584 0.204 0.000 1.181 123 A CA 1.722 53.742 52.037 -0.028 0.000 0.623 123 A CB -0.595 18.089 19.000 -0.527 0.000 0.818 123 A HN 0.328 nan 8.150 nan 0.000 0.443 124 D N -0.959 119.617 120.400 0.293 0.000 2.117 124 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 124 D C 1.574 177.955 176.300 0.135 0.000 0.982 124 D CA 1.019 55.188 54.000 0.283 0.000 0.828 124 D CB -0.431 40.529 40.800 0.268 0.000 0.967 124 D HN 0.454 nan 8.370 nan 0.000 0.464 125 F N 0.835 120.837 119.950 0.087 0.000 2.171 125 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 125 F C 2.375 178.213 175.800 0.065 0.000 1.090 125 F CA 0.618 58.658 58.000 0.066 0.000 1.293 125 F CB -0.260 38.772 39.000 0.053 0.000 1.013 125 F HN -0.053 nan 8.300 nan 0.000 0.486 126 I N -0.546 120.171 120.570 0.245 0.000 2.193 126 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 126 I C 2.447 178.609 176.117 0.076 0.000 1.084 126 I CA 1.319 62.736 61.300 0.195 0.000 1.365 126 I CB -0.399 37.721 38.000 0.199 0.000 1.064 126 I HN 0.052 nan 8.210 nan 0.000 0.410 127 I N 0.391 120.889 120.570 -0.120 0.000 2.614 127 I HA -0.286 3.884 4.170 -0.000 0.000 0.258 127 I C 2.240 178.144 176.117 -0.355 0.000 1.189 127 I CA 1.421 62.357 61.300 -0.607 0.000 1.462 127 I CB -0.016 37.689 38.000 -0.491 0.000 1.092 127 I HN 0.321 nan 8.210 nan 0.000 0.442 128 Q N -0.474 119.259 119.800 -0.112 0.000 2.398 128 Q HA 0.039 4.379 4.340 -0.000 0.000 0.204 128 Q C 1.057 177.065 176.000 0.014 0.000 0.932 128 Q CA -0.028 55.742 55.803 -0.055 0.000 0.916 128 Q CB 0.264 28.954 28.738 -0.079 0.000 1.024 128 Q HN 0.320 nan 8.270 nan 0.000 0.504 129 S N 1.815 117.558 115.700 0.072 0.000 2.552 129 S HA -0.001 4.469 4.470 -0.000 0.000 0.289 129 S C -1.315 173.377 174.600 0.154 0.000 1.304 129 S CA -1.207 57.070 58.200 0.128 0.000 1.063 129 S CB 0.685 63.992 63.200 0.178 0.000 0.848 129 S HN 0.119 nan 8.310 nan 0.000 0.499 130 P HA -0.162 nan 4.420 nan 0.000 0.216 130 P C 1.252 178.635 177.300 0.138 0.000 1.153 130 P CA 2.316 65.484 63.100 0.114 0.000 0.858 130 P CB -0.517 31.231 31.700 0.080 0.000 0.789 131 H N -1.851 117.299 119.070 0.134 0.000 2.563 131 H HA 0.048 4.604 4.556 -0.000 0.000 0.272 131 H C 1.607 177.010 175.328 0.125 0.000 1.005 131 H CA 0.596 56.709 56.048 0.109 0.000 1.171 131 H CB -1.581 28.230 29.762 0.082 0.000 1.351 131 H HN 0.096 nan 8.280 nan 0.000 0.602 132 F N 1.511 121.496 119.950 0.059 0.000 2.216 132 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 132 F C 1.190 177.045 175.800 0.092 0.000 1.085 132 F CA 1.571 59.603 58.000 0.054 0.000 1.326 132 F CB 0.285 39.316 39.000 0.051 0.000 1.027 132 F HN 0.389 nan 8.300 nan 0.000 0.497 133 N N 0.063 118.906 118.700 0.238 0.000 2.214 133 N HA 0.059 4.799 4.740 -0.000 0.000 0.214 133 N C -0.854 174.711 175.510 0.092 0.000 1.132 133 N CA 0.174 53.346 53.050 0.203 0.000 0.856 133 N CB 0.152 38.779 38.487 0.234 0.000 1.020 133 N HN 0.233 nan 8.380 nan 0.000 0.509 134 D N 0.257 120.690 120.400 0.056 0.000 2.299 134 D HA 0.409 5.049 4.640 -0.000 0.000 0.243 134 D C -0.117 176.188 176.300 0.009 0.000 0.982 134 D CA -0.554 53.467 54.000 0.035 0.000 0.924 134 D CB 1.655 42.481 40.800 0.044 0.000 1.238 134 D HN -0.011 nan 8.370 nan 0.000 0.484 135 A N 0.560 123.386 122.820 0.011 0.000 2.450 135 A HA 0.490 4.810 4.320 -0.000 0.000 0.255 135 A C -0.300 177.289 177.584 0.008 0.000 1.096 135 A CA -0.161 51.879 52.037 0.005 0.000 0.778 135 A CB 0.226 19.232 19.000 0.010 0.000 1.031 135 A HN 0.290 nan 8.150 nan 0.000 0.494 136 V N 3.120 123.036 119.914 0.003 0.000 2.709 136 V HA 0.293 4.413 4.120 -0.000 0.000 0.308 136 V C -0.962 175.141 176.094 0.015 0.000 1.062 136 V CA -0.847 61.459 62.300 0.011 0.000 0.901 136 V CB 2.128 33.956 31.823 0.008 0.000 1.003 136 V HN 0.911 nan 8.190 nan 0.000 0.425 137 D N 3.975 124.387 120.400 0.021 0.000 2.225 137 D HA 0.638 5.278 4.640 -0.000 0.000 0.248 137 D C -0.203 176.115 176.300 0.029 0.000 1.096 137 D CA 0.117 54.132 54.000 0.025 0.000 0.863 137 D CB 1.308 42.123 40.800 0.025 0.000 1.156 137 D HN 0.634 nan 8.370 nan 0.000 0.450 138 I N -1.462 119.129 120.570 0.035 0.000 2.785 138 I HA 0.475 4.645 4.170 -0.000 0.000 0.302 138 I C -0.973 175.172 176.117 0.046 0.000 1.069 138 I CA -1.180 60.144 61.300 0.041 0.000 1.045 138 I CB 1.677 39.707 38.000 0.049 0.000 1.236 138 I HN 0.019 nan 8.210 nan 0.000 0.429 139 L N 5.680 126.926 121.223 0.038 0.000 2.281 139 L HA 0.509 4.849 4.340 -0.000 0.000 0.285 139 L C -0.094 176.798 176.870 0.036 0.000 1.074 139 L CA -0.401 54.459 54.840 0.032 0.000 0.817 139 L CB 0.850 42.918 42.059 0.014 0.000 1.168 139 L HN 0.591 nan 8.230 nan 0.000 0.434 140 I N 2.077 122.680 120.570 0.055 0.000 2.957 140 I HA 0.681 4.851 4.170 -0.000 0.000 0.310 140 I C -2.589 173.526 176.117 -0.004 0.000 1.063 140 I CA -2.753 58.585 61.300 0.063 0.000 1.033 140 I CB 2.224 40.370 38.000 0.243 0.000 1.230 140 I HN 0.257 nan 8.210 nan 0.000 0.447 141 P HA 0.022 nan 4.420 nan 0.000 0.275 141 P C -1.032 176.275 177.300 0.011 0.000 1.227 141 P CA 0.130 63.135 63.100 -0.158 0.000 0.781 141 P CB 0.726 32.183 31.700 -0.405 0.000 0.906 142 D N 2.368 122.797 120.400 0.048 0.000 2.435 142 D HA -0.034 4.606 4.640 -0.000 0.000 0.230 142 D C 0.858 177.269 176.300 0.185 0.000 1.215 142 D CA -0.340 53.733 54.000 0.122 0.000 0.947 142 D CB -0.227 40.621 40.800 0.080 0.000 1.048 142 D HN 0.280 nan 8.370 nan 0.000 0.512 143 Y N 3.974 124.366 120.300 0.154 0.000 2.165 143 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 143 Y C 1.982 178.012 175.900 0.217 0.000 1.155 143 Y CA 1.661 59.897 58.100 0.226 0.000 1.164 143 Y CB 0.212 38.838 38.460 0.275 0.000 0.978 143 Y HN 0.403 nan 8.280 nan 0.000 0.513 144 Q N 0.058 119.922 119.800 0.106 0.000 2.045 144 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 144 Q C 2.687 178.644 176.000 -0.071 0.000 0.991 144 Q CA 2.645 58.442 55.803 -0.010 0.000 0.851 144 Q CB -0.932 27.844 28.738 0.063 0.000 0.911 144 Q HN 0.640 nan 8.270 nan 0.000 0.418 145 R N 0.480 120.977 120.500 -0.005 0.000 2.081 145 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 145 R C 2.019 178.298 176.300 -0.036 0.000 1.131 145 R CA 1.782 57.874 56.100 -0.013 0.000 0.960 145 R CB -1.916 28.397 30.300 0.021 0.000 0.856 145 R HN 0.475 nan 8.270 nan 0.000 0.436 146 Y N 0.853 121.069 120.300 -0.140 0.000 2.097 146 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 146 Y C 2.158 177.922 175.900 -0.226 0.000 1.152 146 Y CA 2.033 60.038 58.100 -0.159 0.000 1.136 146 Y CB -0.579 37.799 38.460 -0.137 0.000 0.975 146 Y HN 0.201 nan 8.280 nan 0.000 0.498 147 L N 0.955 121.852 121.223 -0.544 0.000 2.083 147 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 147 L C 2.453 179.105 176.870 -0.364 0.000 1.083 147 L CA 2.127 56.611 54.840 -0.594 0.000 0.752 147 L CB -1.462 40.218 42.059 -0.632 0.000 0.899 147 L HN 0.328 nan 8.230 nan 0.000 0.433 148 A N -0.678 121.991 122.820 -0.251 0.000 1.908 148 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 148 A C 1.961 179.449 177.584 -0.160 0.000 1.181 148 A CA 1.976 53.917 52.037 -0.159 0.000 0.627 148 A CB -0.839 18.100 19.000 -0.103 0.000 0.818 148 A HN 0.568 nan 8.150 nan 0.000 0.445 149 D N -0.686 119.601 120.400 -0.188 0.000 2.219 149 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 149 D C 2.043 178.227 176.300 -0.193 0.000 0.970 149 D CA 0.612 54.515 54.000 -0.161 0.000 0.851 149 D CB -0.301 40.416 40.800 -0.139 0.000 0.943 149 D HN 0.274 nan 8.370 nan 0.000 0.488 150 R N 0.287 120.610 120.500 -0.294 0.000 2.092 150 R HA 0.044 4.384 4.340 -0.000 0.000 0.231 150 R C 2.060 178.262 176.300 -0.164 0.000 1.119 150 R CA 0.393 56.331 56.100 -0.269 0.000 0.970 150 R CB -0.392 29.674 30.300 -0.390 0.000 0.864 150 R HN 0.299 nan 8.270 nan 0.000 0.440 151 L N 0.813 121.947 121.223 -0.148 0.000 2.611 151 L HA 0.114 4.454 4.340 -0.000 0.000 0.229 151 L C 1.362 178.187 176.870 -0.076 0.000 1.137 151 L CA -0.093 54.689 54.840 -0.097 0.000 0.901 151 L CB -0.493 41.514 42.059 -0.087 0.000 1.098 151 L HN 0.023 nan 8.230 nan 0.000 0.456 152 K N 0.000 120.351 120.400 -0.082 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 152 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543