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 3d9n_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAVKTFNSEL YSLNDYKPPI SKAKMTQITK AAIKAIKFYK HVVQSVEKFI DATA SEQUENCE QKCKPEYKVP GLYVIDSIVR QSRHQFGQEK DVFAPRFSNN IISTFQNLYR DATA SEQUENCE CPGDDKSKIV RVLNLWQKNN VFKSEIIQPL LDMAAALE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.569 176.600 -0.052 0.000 1.382 2 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 3 A N 0.879 123.654 122.820 -0.075 0.000 1.902 3 A HA -0.067 4.252 4.320 -0.000 0.000 0.217 3 A C 2.140 179.743 177.584 0.031 0.000 1.181 3 A CA 1.965 54.018 52.037 0.026 0.000 0.623 3 A CB -0.706 18.380 19.000 0.144 0.000 0.818 3 A HN 0.144 nan 8.150 nan 0.000 0.443 4 V N 0.176 120.007 119.914 -0.139 0.000 2.358 4 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 4 V C 2.509 178.645 176.094 0.071 0.000 1.047 4 V CA 2.301 64.580 62.300 -0.035 0.000 1.035 4 V CB -0.674 31.001 31.823 -0.246 0.000 0.658 4 V HN 0.700 nan 8.190 nan 0.000 0.452 5 K N 0.043 120.434 120.400 -0.015 0.000 2.032 5 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 5 K C 2.178 178.804 176.600 0.043 0.000 1.048 5 K CA 2.127 58.417 56.287 0.005 0.000 0.927 5 K CB -0.344 32.138 32.500 -0.030 0.000 0.712 5 K HN 0.487 nan 8.250 nan 0.000 0.441 6 T N 0.699 115.290 114.554 0.062 0.000 2.708 6 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 6 T C 1.390 176.152 174.700 0.103 0.000 1.037 6 T CA 1.426 63.570 62.100 0.074 0.000 1.146 6 T CB -0.404 68.516 68.868 0.086 0.000 0.865 6 T HN 0.306 nan 8.240 nan 0.000 0.435 7 F N 3.024 123.001 119.950 0.045 0.000 2.095 7 F HA -0.154 4.372 4.527 -0.000 0.000 0.298 7 F C 2.061 177.910 175.800 0.082 0.000 1.104 7 F CA 1.241 59.281 58.000 0.065 0.000 1.232 7 F CB -0.523 38.532 39.000 0.091 0.000 0.987 7 F HN 0.030 nan 8.300 nan 0.000 0.475 8 N N 0.184 118.911 118.700 0.045 0.000 2.104 8 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 8 N C 2.099 177.612 175.510 0.005 0.000 1.024 8 N CA 1.582 54.652 53.050 0.034 0.000 0.853 8 N CB -0.766 37.787 38.487 0.111 0.000 1.008 8 N HN 0.275 nan 8.380 nan 0.000 0.424 9 S N 0.601 116.290 115.700 -0.019 0.000 2.368 9 S HA -0.142 4.327 4.470 -0.000 0.000 0.225 9 S C 1.824 176.402 174.600 -0.037 0.000 1.030 9 S CA 1.075 59.270 58.200 -0.008 0.000 0.999 9 S CB -0.166 63.032 63.200 -0.004 0.000 0.844 9 S HN 0.351 nan 8.310 nan 0.000 0.459 10 E N 1.526 121.658 120.200 -0.113 0.000 2.051 10 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 10 E C 1.950 178.395 176.600 -0.259 0.000 0.991 10 E CA 0.899 57.209 56.400 -0.149 0.000 0.799 10 E CB -0.621 28.989 29.700 -0.151 0.000 0.748 10 E HN 0.344 nan 8.360 nan 0.000 0.449 11 L N -0.268 120.664 121.223 -0.485 0.000 1.989 11 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 11 L C 2.068 178.615 176.870 -0.539 0.000 1.071 11 L CA 1.896 56.351 54.840 -0.641 0.000 0.749 11 L CB -0.821 40.719 42.059 -0.866 0.000 0.890 11 L HN 0.246 nan 8.230 nan 0.000 0.431 12 Y N -0.395 119.747 120.300 -0.265 0.000 2.571 12 Y HA -0.118 4.432 4.550 -0.000 0.000 0.294 12 Y C 2.737 178.597 175.900 -0.067 0.000 1.141 12 Y CA 0.958 59.012 58.100 -0.076 0.000 1.308 12 Y CB -0.452 38.009 38.460 0.001 0.000 1.002 12 Y HN 0.464 nan 8.280 nan 0.000 0.551 13 S N -0.213 115.502 115.700 0.024 0.000 2.474 13 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 13 S C 1.789 176.456 174.600 0.113 0.000 0.997 13 S CA 0.701 58.939 58.200 0.063 0.000 0.949 13 S CB -0.784 62.480 63.200 0.106 0.000 0.766 13 S HN 0.544 nan 8.310 nan 0.000 0.517 14 L N 1.685 122.908 121.223 -0.000 0.000 2.129 14 L HA -0.154 4.185 4.340 -0.000 0.000 0.212 14 L C 2.351 179.180 176.870 -0.069 0.000 1.087 14 L CA 1.271 56.128 54.840 0.028 0.000 0.757 14 L CB -0.864 41.089 42.059 -0.178 0.000 0.896 14 L HN 0.430 nan 8.230 nan 0.000 0.434 15 N N -0.082 118.492 118.700 -0.210 0.000 2.520 15 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 15 N C 0.878 176.348 175.510 -0.067 0.000 1.068 15 N CA 0.955 53.859 53.050 -0.242 0.000 0.911 15 N CB -0.085 38.327 38.487 -0.125 0.000 0.961 15 N HN 0.396 nan 8.380 nan 0.000 0.446 16 D N -0.651 119.642 120.400 -0.179 0.000 2.349 16 D HA 0.030 4.670 4.640 -0.000 0.000 0.215 16 D C -0.226 175.718 176.300 -0.594 0.000 1.016 16 D CA 0.518 54.249 54.000 -0.448 0.000 0.870 16 D CB 0.220 40.586 40.800 -0.724 0.000 0.917 16 D HN 0.262 nan 8.370 nan 0.000 0.524 17 Y N -0.167 120.216 120.300 0.138 0.000 2.499 17 Y HA 0.360 4.910 4.550 -0.001 0.000 0.347 17 Y C 0.322 176.340 175.900 0.196 0.000 0.987 17 Y CA -1.416 56.769 58.100 0.141 0.000 1.044 17 Y CB 1.471 39.997 38.460 0.111 0.000 1.245 17 Y HN -0.472 nan 8.280 nan 0.000 0.461 18 K N 3.996 124.553 120.400 0.261 0.000 2.285 18 K HA 0.391 4.711 4.320 -0.000 0.000 0.286 18 K C -2.772 173.897 176.600 0.114 0.000 1.072 18 K CA -1.954 54.411 56.287 0.130 0.000 0.913 18 K CB 0.496 33.040 32.500 0.074 0.000 1.067 18 K HN 0.223 nan 8.250 nan 0.000 0.479 19 P HA 0.085 nan 4.420 nan 0.000 0.270 19 P C -2.412 174.902 177.300 0.022 0.000 1.223 19 P CA -0.879 62.246 63.100 0.043 0.000 0.785 19 P CB -0.153 31.527 31.700 -0.033 0.000 0.923 20 P HA 0.142 nan 4.420 nan 0.000 0.271 20 P C -0.348 176.992 177.300 0.067 0.000 1.216 20 P CA 0.089 63.230 63.100 0.068 0.000 0.776 20 P CB 0.405 32.145 31.700 0.066 0.000 0.881 21 I N 1.557 122.180 120.570 0.089 0.000 2.575 21 I HA 0.014 4.184 4.170 -0.000 0.000 0.285 21 I C 1.489 177.598 176.117 -0.013 0.000 1.085 21 I CA -0.083 61.241 61.300 0.039 0.000 1.403 21 I CB 0.450 38.490 38.000 0.067 0.000 1.409 21 I HN 0.473 nan 8.210 nan 0.000 0.557 22 S N 5.763 121.415 115.700 -0.081 0.000 2.568 22 S HA 0.084 4.554 4.470 -0.000 0.000 0.282 22 S C 1.064 175.617 174.600 -0.078 0.000 1.338 22 S CA -0.314 57.833 58.200 -0.087 0.000 1.045 22 S CB 0.904 64.026 63.200 -0.129 0.000 0.873 22 S HN 0.593 nan 8.310 nan 0.000 0.516 23 K N 2.184 122.543 120.400 -0.067 0.000 2.074 23 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 23 K C 2.473 179.035 176.600 -0.064 0.000 1.048 23 K CA 1.592 57.840 56.287 -0.066 0.000 0.926 23 K CB -0.727 31.736 32.500 -0.062 0.000 0.713 23 K HN 0.807 nan 8.250 nan 0.000 0.444 24 A N 1.637 124.416 122.820 -0.068 0.000 1.902 24 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 24 A C 2.046 179.585 177.584 -0.074 0.000 1.181 24 A CA 1.924 53.923 52.037 -0.063 0.000 0.623 24 A CB -0.363 18.600 19.000 -0.062 0.000 0.818 24 A HN 0.138 nan 8.150 nan 0.000 0.443 25 K N -0.522 119.811 120.400 -0.112 0.000 2.057 25 K HA -0.048 4.271 4.320 -0.000 0.000 0.206 25 K C 1.912 178.463 176.600 -0.081 0.000 1.050 25 K CA 1.746 57.956 56.287 -0.128 0.000 0.935 25 K CB -0.385 31.978 32.500 -0.229 0.000 0.715 25 K HN 0.338 nan 8.250 nan 0.000 0.439 26 M N 0.497 120.059 119.600 -0.064 0.000 2.159 26 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 26 M C 1.958 178.247 176.300 -0.018 0.000 1.063 26 M CA 1.847 57.127 55.300 -0.033 0.000 1.110 26 M CB -1.219 31.366 32.600 -0.025 0.000 1.374 26 M HN 0.177 nan 8.290 nan 0.000 0.411 27 T N 0.441 114.979 114.554 -0.026 0.000 2.746 27 T HA -0.155 4.194 4.350 -0.000 0.000 0.267 27 T C 1.927 176.631 174.700 0.007 0.000 1.039 27 T CA 1.116 63.209 62.100 -0.012 0.000 1.142 27 T CB -0.104 68.751 68.868 -0.021 0.000 0.866 27 T HN 0.295 nan 8.240 nan 0.000 0.444 28 Q N 0.509 120.306 119.800 -0.004 0.000 2.079 28 Q HA 0.079 4.418 4.340 -0.000 0.000 0.200 28 Q C 2.435 178.459 176.000 0.040 0.000 0.974 28 Q CA 1.083 56.894 55.803 0.013 0.000 0.840 28 Q CB -0.610 28.126 28.738 -0.003 0.000 0.898 28 Q HN 0.557 nan 8.270 nan 0.000 0.430 29 I N 0.271 120.851 120.570 0.017 0.000 2.163 29 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 29 I C 2.120 178.355 176.117 0.198 0.000 1.085 29 I CA 1.423 62.753 61.300 0.050 0.000 1.347 29 I CB -0.451 37.523 38.000 -0.045 0.000 1.044 29 I HN 0.154 nan 8.210 nan 0.000 0.408 30 T N 0.491 115.114 114.554 0.116 0.000 2.708 30 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 30 T C 1.928 176.684 174.700 0.093 0.000 1.037 30 T CA 1.231 63.386 62.100 0.092 0.000 1.146 30 T CB -0.141 68.751 68.868 0.040 0.000 0.865 30 T HN 0.277 nan 8.240 nan 0.000 0.435 31 K N 0.960 121.413 120.400 0.089 0.000 2.097 31 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 31 K C 2.614 179.295 176.600 0.135 0.000 1.049 31 K CA 1.206 57.548 56.287 0.092 0.000 0.933 31 K CB -0.256 32.286 32.500 0.069 0.000 0.717 31 K HN 0.282 nan 8.250 nan 0.000 0.442 32 A N 1.353 124.285 122.820 0.187 0.000 1.930 32 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 32 A C 2.338 180.078 177.584 0.259 0.000 1.175 32 A CA 1.691 53.882 52.037 0.257 0.000 0.627 32 A CB -0.577 18.620 19.000 0.330 0.000 0.815 32 A HN 0.331 nan 8.150 nan 0.000 0.443 33 A N 0.216 123.165 122.820 0.215 0.000 1.877 33 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 33 A C 2.020 179.632 177.584 0.046 0.000 1.186 33 A CA 1.692 53.643 52.037 -0.144 0.000 0.620 33 A CB -0.515 18.306 19.000 -0.298 0.000 0.822 33 A HN 0.401 nan 8.150 nan 0.000 0.443 34 I N -0.123 120.500 120.570 0.088 0.000 2.226 34 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 34 I C 2.245 178.527 176.117 0.274 0.000 1.100 34 I CA 1.606 63.051 61.300 0.241 0.000 1.374 34 I CB -1.247 36.887 38.000 0.222 0.000 1.057 34 I HN 0.368 nan 8.210 nan 0.000 0.413 35 K N 0.804 121.326 120.400 0.204 0.000 2.152 35 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 35 K C 1.562 178.280 176.600 0.196 0.000 1.048 35 K CA 1.418 57.816 56.287 0.186 0.000 0.933 35 K CB -0.130 32.464 32.500 0.156 0.000 0.721 35 K HN 0.276 nan 8.250 nan 0.000 0.447 36 A N 1.146 124.098 122.820 0.221 0.000 2.476 36 A HA 0.092 4.412 4.320 -0.000 0.000 0.263 36 A C 1.453 179.185 177.584 0.246 0.000 1.342 36 A CA -0.124 52.081 52.037 0.281 0.000 0.926 36 A CB -0.660 18.499 19.000 0.264 0.000 1.019 36 A HN 0.319 nan 8.150 nan 0.000 0.515 37 I N -0.629 120.049 120.570 0.179 0.000 2.335 37 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 37 I C 2.274 178.350 176.117 -0.068 0.000 1.129 37 I CA 1.798 63.134 61.300 0.059 0.000 1.402 37 I CB -0.045 37.899 38.000 -0.092 0.000 1.069 37 I HN 0.502 nan 8.210 nan 0.000 0.424 38 K N 0.683 120.973 120.400 -0.184 0.000 2.152 38 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 38 K C 0.718 177.041 176.600 -0.461 0.000 1.048 38 K CA 1.528 57.567 56.287 -0.413 0.000 0.933 38 K CB -0.140 31.939 32.500 -0.702 0.000 0.721 38 K HN 0.331 nan 8.250 nan 0.000 0.447 39 F N 0.882 120.850 119.950 0.031 0.000 2.837 39 F HA 0.151 4.678 4.527 -0.001 0.000 0.298 39 F C 0.842 176.631 175.800 -0.019 0.000 1.161 39 F CA -1.090 56.910 58.000 -0.001 0.000 1.353 39 F CB -0.370 38.600 39.000 -0.050 0.000 0.951 39 F HN 0.053 nan 8.300 nan 0.000 0.508 40 Y N -0.109 120.147 120.300 -0.074 0.000 2.256 40 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 40 Y C 1.759 177.568 175.900 -0.151 0.000 1.155 40 Y CA 0.976 58.931 58.100 -0.242 0.000 1.203 40 Y CB -0.868 37.109 38.460 -0.805 0.000 0.980 40 Y HN 0.032 nan 8.280 nan 0.000 0.530 41 K N -0.322 119.600 120.400 -0.797 0.000 2.097 41 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 41 K C 1.767 178.216 176.600 -0.251 0.000 1.050 41 K CA 1.810 57.752 56.287 -0.575 0.000 0.938 41 K CB -0.405 31.724 32.500 -0.618 0.000 0.718 41 K HN 0.474 nan 8.250 nan 0.000 0.442 42 H N 0.149 119.144 119.070 -0.124 0.000 2.357 42 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 42 H C 2.068 177.406 175.328 0.016 0.000 1.082 42 H CA 1.259 57.295 56.048 -0.019 0.000 1.342 42 H CB -0.125 29.648 29.762 0.018 0.000 1.389 42 H HN -0.107 nan 8.280 nan 0.000 0.511 43 V N -0.190 119.782 119.914 0.097 0.000 2.295 43 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 43 V C 2.340 178.460 176.094 0.044 0.000 1.049 43 V CA 1.601 63.859 62.300 -0.070 0.000 1.024 43 V CB -0.516 31.211 31.823 -0.160 0.000 0.648 43 V HN 0.266 nan 8.190 nan 0.000 0.447 44 V N -0.454 119.429 119.914 -0.052 0.000 2.343 44 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 44 V C 2.472 178.588 176.094 0.037 0.000 1.051 44 V CA 2.240 64.411 62.300 -0.215 0.000 1.036 44 V CB -0.654 30.858 31.823 -0.517 0.000 0.654 44 V HN 0.554 nan 8.190 nan 0.000 0.451 45 Q N 0.303 120.116 119.800 0.022 0.000 2.096 45 Q HA -0.172 4.167 4.340 -0.000 0.000 0.204 45 Q C 2.368 178.481 176.000 0.188 0.000 0.982 45 Q CA 2.379 58.225 55.803 0.071 0.000 0.850 45 Q CB -0.537 28.193 28.738 -0.014 0.000 0.901 45 Q HN 0.590 nan 8.270 nan 0.000 0.422 46 S N -1.042 114.817 115.700 0.265 0.000 2.368 46 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 46 S C 1.879 176.732 174.600 0.420 0.000 1.030 46 S CA 1.173 59.608 58.200 0.391 0.000 0.999 46 S CB -0.325 63.197 63.200 0.538 0.000 0.844 46 S HN 0.277 nan 8.310 nan 0.000 0.459 47 V N 1.867 122.049 119.914 0.447 0.000 2.343 47 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 47 V C 2.288 178.606 176.094 0.374 0.000 1.051 47 V CA 1.732 64.287 62.300 0.425 0.000 1.036 47 V CB -0.672 31.495 31.823 0.573 0.000 0.654 47 V HN 0.491 nan 8.190 nan 0.000 0.451 48 E N -0.139 120.272 120.200 0.352 0.000 2.110 48 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 48 E C 2.310 179.036 176.600 0.210 0.000 0.988 48 E CA 1.142 57.704 56.400 0.269 0.000 0.804 48 E CB -0.134 29.708 29.700 0.236 0.000 0.745 48 E HN 0.568 nan 8.360 nan 0.000 0.458 49 K N 0.147 120.684 120.400 0.230 0.000 2.097 49 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 49 K C 1.965 178.693 176.600 0.213 0.000 1.050 49 K CA 0.987 57.398 56.287 0.206 0.000 0.938 49 K CB -0.213 32.425 32.500 0.231 0.000 0.718 49 K HN 0.071 nan 8.250 nan 0.000 0.442 50 F N 1.872 121.875 119.950 0.088 0.000 2.095 50 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 50 F C 1.887 177.653 175.800 -0.057 0.000 1.104 50 F CA 1.449 59.390 58.000 -0.098 0.000 1.232 50 F CB -0.126 38.673 39.000 -0.336 0.000 0.987 50 F HN -0.107 nan 8.300 nan 0.000 0.475 51 I N 0.083 120.737 120.570 0.142 0.000 2.361 51 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 51 I C 2.542 178.622 176.117 -0.061 0.000 1.133 51 I CA 1.510 62.822 61.300 0.019 0.000 1.413 51 I CB -0.597 37.446 38.000 0.071 0.000 1.073 51 I HN 0.345 nan 8.210 nan 0.000 0.424 52 Q N 1.203 120.997 119.800 -0.009 0.000 2.084 52 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 52 Q C 1.799 177.769 176.000 -0.050 0.000 0.978 52 Q CA 1.498 57.296 55.803 -0.010 0.000 0.844 52 Q CB 0.204 28.962 28.738 0.033 0.000 0.898 52 Q HN 0.446 nan 8.270 nan 0.000 0.426 53 K N -0.268 120.079 120.400 -0.088 0.000 2.354 53 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 53 K C 1.024 177.520 176.600 -0.175 0.000 1.038 53 K CA 0.299 56.532 56.287 -0.090 0.000 1.052 53 K CB 0.684 33.171 32.500 -0.022 0.000 0.861 53 K HN 0.352 nan 8.250 nan 0.000 0.535 54 C N 1.637 120.727 119.300 -0.349 0.000 2.580 54 C HA 0.335 4.795 4.460 -0.000 0.000 0.371 54 C C 0.583 175.482 174.990 -0.152 0.000 1.308 54 C CA -1.423 57.343 59.018 -0.420 0.000 2.428 54 C CB 0.189 27.375 27.740 -0.922 0.000 2.529 54 C HN 0.192 nan 8.230 nan 0.000 0.657 55 K N 1.909 122.307 120.400 -0.002 0.000 2.380 55 K HA 0.149 4.468 4.320 -0.000 0.000 0.267 55 K C -1.498 175.092 176.600 -0.016 0.000 0.990 55 K CA -0.619 55.688 56.287 0.032 0.000 0.946 55 K CB 0.266 32.829 32.500 0.106 0.000 0.937 55 K HN 0.475 nan 8.250 nan 0.000 0.491 56 P HA -0.263 nan 4.420 nan 0.000 0.216 56 P C 0.787 178.012 177.300 -0.124 0.000 1.150 56 P CA 1.452 64.506 63.100 -0.077 0.000 0.843 56 P CB 0.037 31.697 31.700 -0.066 0.000 0.787 57 E N -1.493 118.583 120.200 -0.208 0.000 2.333 57 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 57 E C 0.733 177.097 176.600 -0.393 0.000 1.007 57 E CA 1.065 57.264 56.400 -0.334 0.000 0.845 57 E CB -0.813 28.613 29.700 -0.458 0.000 0.766 57 E HN 0.312 nan 8.360 nan 0.000 0.507 58 Y N 0.610 120.880 120.300 -0.049 0.000 2.458 58 Y HA 0.215 4.765 4.550 -0.001 0.000 0.256 58 Y C 1.719 177.607 175.900 -0.020 0.000 1.159 58 Y CA -0.259 57.844 58.100 0.004 0.000 1.261 58 Y CB 0.452 38.938 38.460 0.043 0.000 1.119 58 Y HN -0.095 nan 8.280 nan 0.000 0.524 59 K N 0.099 120.493 120.400 -0.010 0.000 2.002 59 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 59 K C 2.091 178.584 176.600 -0.178 0.000 1.048 59 K CA 1.178 57.410 56.287 -0.091 0.000 0.930 59 K CB -0.967 31.445 32.500 -0.147 0.000 0.714 59 K HN 0.180 nan 8.250 nan 0.000 0.438 60 V N 1.986 121.747 119.914 -0.254 0.000 2.255 60 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 60 V C -0.857 174.899 176.094 -0.563 0.000 1.051 60 V CA 1.966 63.974 62.300 -0.487 0.000 1.018 60 V CB -1.319 30.201 31.823 -0.506 0.000 0.641 60 V HN 0.174 nan 8.190 nan 0.000 0.445 61 P HA -0.180 nan 4.420 nan 0.000 0.216 61 P C 1.687 178.993 177.300 0.009 0.000 1.154 61 P CA 2.065 65.154 63.100 -0.018 0.000 0.865 61 P CB -0.355 31.460 31.700 0.191 0.000 0.789 62 G N -0.299 108.540 108.800 0.064 0.000 2.418 62 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 62 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 62 G C 1.452 176.336 174.900 -0.026 0.000 1.158 62 G CA 0.582 45.728 45.100 0.077 0.000 0.771 62 G HN 0.235 nan 8.290 nan 0.000 0.545 63 L N -0.417 120.714 121.223 -0.152 0.000 2.046 63 L HA -0.012 4.327 4.340 -0.000 0.000 0.208 63 L C 2.511 179.406 176.870 0.042 0.000 1.077 63 L CA 1.419 56.155 54.840 -0.173 0.000 0.747 63 L CB -0.729 41.108 42.059 -0.370 0.000 0.896 63 L HN 0.254 nan 8.230 nan 0.000 0.432 64 Y N -0.892 119.382 120.300 -0.044 0.000 2.274 64 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 64 Y C 2.657 178.560 175.900 0.005 0.000 1.145 64 Y CA 0.953 59.043 58.100 -0.016 0.000 1.203 64 Y CB -1.220 37.227 38.460 -0.023 0.000 0.984 64 Y HN 0.034 nan 8.280 nan 0.000 0.533 65 V N 0.137 120.138 119.914 0.146 0.000 2.295 65 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 65 V C 2.346 178.492 176.094 0.087 0.000 1.049 65 V CA 1.752 64.106 62.300 0.091 0.000 1.024 65 V CB -0.708 31.136 31.823 0.035 0.000 0.648 65 V HN 0.295 nan 8.190 nan 0.000 0.447 66 I N 0.468 121.052 120.570 0.023 0.000 2.127 66 I HA -0.283 3.886 4.170 -0.000 0.000 0.241 66 I C 2.408 178.572 176.117 0.078 0.000 1.075 66 I CA 2.311 63.508 61.300 -0.171 0.000 1.334 66 I CB -0.562 37.237 38.000 -0.335 0.000 1.040 66 I HN 0.401 nan 8.210 nan 0.000 0.405 67 D N 0.330 120.913 120.400 0.305 0.000 2.123 67 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 67 D C 2.271 178.706 176.300 0.225 0.000 0.992 67 D CA 1.782 56.049 54.000 0.446 0.000 0.833 67 D CB 0.027 41.072 40.800 0.409 0.000 0.954 67 D HN 0.136 nan 8.370 nan 0.000 0.455 68 S N -1.240 114.541 115.700 0.135 0.000 2.368 68 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 68 S C 2.095 176.721 174.600 0.043 0.000 1.029 68 S CA 0.794 59.034 58.200 0.068 0.000 0.988 68 S CB -0.379 62.846 63.200 0.042 0.000 0.838 68 S HN 0.342 nan 8.310 nan 0.000 0.462 69 I N 0.913 121.498 120.570 0.025 0.000 2.179 69 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 69 I C 2.262 178.353 176.117 -0.044 0.000 1.088 69 I CA 1.011 62.262 61.300 -0.081 0.000 1.357 69 I CB -0.364 37.547 38.000 -0.148 0.000 1.051 69 I HN 0.193 nan 8.210 nan 0.000 0.409 70 V N 0.733 120.675 119.914 0.046 0.000 2.358 70 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 70 V C 2.549 178.673 176.094 0.052 0.000 1.047 70 V CA 1.750 64.089 62.300 0.065 0.000 1.035 70 V CB -0.720 31.086 31.823 -0.027 0.000 0.658 70 V HN 0.354 nan 8.190 nan 0.000 0.452 71 R N -0.260 120.281 120.500 0.068 0.000 2.073 71 R HA -0.236 4.104 4.340 -0.000 0.000 0.234 71 R C 2.425 178.773 176.300 0.079 0.000 1.134 71 R CA 1.895 58.037 56.100 0.072 0.000 0.952 71 R CB -0.393 29.953 30.300 0.078 0.000 0.850 71 R HN 0.437 nan 8.270 nan 0.000 0.433 72 Q N 0.519 120.358 119.800 0.065 0.000 2.084 72 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 72 Q C 2.089 178.170 176.000 0.135 0.000 0.978 72 Q CA 2.026 57.877 55.803 0.081 0.000 0.844 72 Q CB -0.295 28.469 28.738 0.044 0.000 0.898 72 Q HN 0.163 nan 8.270 nan 0.000 0.426 73 S N -0.586 115.221 115.700 0.179 0.000 2.356 73 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 73 S C 1.885 176.669 174.600 0.306 0.000 1.032 73 S CA 1.268 59.696 58.200 0.380 0.000 1.005 73 S CB -0.135 63.348 63.200 0.473 0.000 0.867 73 S HN 0.469 nan 8.310 nan 0.000 0.449 74 R N -0.628 119.978 120.500 0.176 0.000 2.096 74 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 74 R C 2.394 178.746 176.300 0.087 0.000 1.127 74 R CA 1.741 57.905 56.100 0.107 0.000 0.968 74 R CB -0.581 29.746 30.300 0.045 0.000 0.861 74 R HN 0.651 nan 8.270 nan 0.000 0.440 75 H N 0.408 119.479 119.070 0.002 0.000 2.357 75 H HA -0.097 4.459 4.556 0.000 0.000 0.301 75 H C 2.137 177.408 175.328 -0.094 0.000 1.082 75 H CA 1.934 57.960 56.048 -0.036 0.000 1.342 75 H CB 0.137 29.876 29.762 -0.038 0.000 1.389 75 H HN 0.160 nan 8.280 nan 0.000 0.511 76 Q N -1.117 118.547 119.800 -0.226 0.000 2.163 76 Q HA -0.022 4.318 4.340 -0.000 0.000 0.198 76 Q C 1.008 176.621 176.000 -0.643 0.000 0.954 76 Q CA 1.361 56.847 55.803 -0.529 0.000 0.851 76 Q CB 0.155 28.507 28.738 -0.643 0.000 0.928 76 Q HN 0.540 nan 8.270 nan 0.000 0.459 77 F N -0.739 119.184 119.950 -0.045 0.000 2.720 77 F HA 0.399 4.926 4.527 -0.000 0.000 0.301 77 F C 0.768 176.531 175.800 -0.061 0.000 1.103 77 F CA 0.311 58.283 58.000 -0.048 0.000 1.291 77 F CB 1.346 40.330 39.000 -0.027 0.000 1.086 77 F HN 0.132 nan 8.300 nan 0.000 0.592 78 G N 0.746 109.587 108.800 0.070 0.000 2.674 78 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 78 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 78 G C -0.047 174.873 174.900 0.032 0.000 1.195 78 G CA -0.668 44.446 45.100 0.022 0.000 0.776 78 G HN 0.167 nan 8.290 nan 0.000 0.654 79 Q N -0.003 119.799 119.800 0.004 0.000 2.096 79 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 79 Q C 2.122 178.103 176.000 -0.032 0.000 0.982 79 Q CA 1.694 57.488 55.803 -0.016 0.000 0.850 79 Q CB 0.030 28.752 28.738 -0.026 0.000 0.901 79 Q HN 0.663 nan 8.270 nan 0.000 0.422 80 E N 0.313 120.497 120.200 -0.026 0.000 2.274 80 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 80 E C 1.449 178.022 176.600 -0.046 0.000 0.996 80 E CA 0.728 57.106 56.400 -0.037 0.000 0.840 80 E CB 0.243 29.925 29.700 -0.030 0.000 0.772 80 E HN 0.203 nan 8.360 nan 0.000 0.491 81 K N 0.742 121.124 120.400 -0.030 0.000 2.354 81 K HA 0.024 4.343 4.320 -0.000 0.000 0.194 81 K C 0.211 176.755 176.600 -0.094 0.000 1.045 81 K CA -0.104 56.150 56.287 -0.054 0.000 1.026 81 K CB -0.059 32.434 32.500 -0.012 0.000 0.866 81 K HN 0.057 nan 8.250 nan 0.000 0.530 82 D N 1.383 121.762 120.400 -0.035 0.000 2.531 82 D HA -0.074 4.566 4.640 -0.000 0.000 0.239 82 D C 1.190 177.386 176.300 -0.174 0.000 1.144 82 D CA 0.105 54.084 54.000 -0.036 0.000 0.869 82 D CB 0.998 41.823 40.800 0.042 0.000 1.160 82 D HN -0.057 nan 8.370 nan 0.000 0.484 83 V N 1.662 121.362 119.914 -0.356 0.000 3.354 83 V HA 0.109 4.229 4.120 -0.000 0.000 0.258 83 V C 1.643 177.456 176.094 -0.469 0.000 1.159 83 V CA 0.418 62.360 62.300 -0.596 0.000 1.125 83 V CB -0.915 30.185 31.823 -1.205 0.000 0.774 83 V HN 0.464 nan 8.190 nan 0.000 0.464 84 F N 2.043 121.915 119.950 -0.130 0.000 2.149 84 F HA 0.278 4.805 4.527 0.000 0.000 0.294 84 F C 2.769 178.681 175.800 0.187 0.000 1.095 84 F CA 1.784 59.807 58.000 0.038 0.000 1.276 84 F CB -0.931 38.170 39.000 0.168 0.000 1.023 84 F HN 0.213 nan 8.300 nan 0.000 0.480 85 A N 0.431 123.405 122.820 0.256 0.000 1.883 85 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 85 A C -0.202 177.503 177.584 0.202 0.000 1.186 85 A CA 1.691 53.785 52.037 0.095 0.000 0.624 85 A CB -2.032 16.675 19.000 -0.489 0.000 0.822 85 A HN 0.217 nan 8.150 nan 0.000 0.444 86 P HA -0.167 nan 4.420 nan 0.000 0.216 86 P C 1.669 179.052 177.300 0.138 0.000 1.150 86 P CA 1.565 64.718 63.100 0.088 0.000 0.837 86 P CB -0.026 31.667 31.700 -0.011 0.000 0.786 87 R N -0.891 119.674 120.500 0.108 0.000 2.073 87 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 87 R C 1.956 178.319 176.300 0.105 0.000 1.120 87 R CA 1.492 57.641 56.100 0.081 0.000 0.967 87 R CB -1.651 28.688 30.300 0.065 0.000 0.862 87 R HN 0.056 nan 8.270 nan 0.000 0.436 88 F N 0.546 120.638 119.950 0.237 0.000 2.250 88 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 88 F C 2.366 178.283 175.800 0.195 0.000 1.077 88 F CA 1.483 59.630 58.000 0.245 0.000 1.348 88 F CB -0.464 38.727 39.000 0.319 0.000 1.040 88 F HN 0.006 nan 8.300 nan 0.000 0.509 89 S N 0.025 115.968 115.700 0.404 0.000 2.399 89 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 89 S C 1.829 176.518 174.600 0.148 0.000 1.022 89 S CA 1.105 59.450 58.200 0.241 0.000 0.983 89 S CB -0.387 62.985 63.200 0.287 0.000 0.803 89 S HN 0.400 nan 8.310 nan 0.000 0.480 90 N N 2.509 121.296 118.700 0.144 0.000 2.043 90 N HA -0.053 4.687 4.740 -0.000 0.000 0.193 90 N C 0.932 176.499 175.510 0.095 0.000 1.037 90 N CA 1.140 54.248 53.050 0.096 0.000 0.851 90 N CB -0.464 38.065 38.487 0.070 0.000 1.027 90 N HN 0.340 nan 8.380 nan 0.000 0.422 91 N N 0.373 119.148 118.700 0.126 0.000 2.230 91 N HA 0.135 4.875 4.740 -0.000 0.000 0.202 91 N C 1.365 176.968 175.510 0.155 0.000 1.119 91 N CA -0.147 52.978 53.050 0.127 0.000 0.851 91 N CB 0.447 39.012 38.487 0.130 0.000 0.990 91 N HN 0.269 nan 8.380 nan 0.000 0.497 92 I N 0.745 121.409 120.570 0.156 0.000 2.335 92 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 92 I C 1.453 177.691 176.117 0.203 0.000 1.129 92 I CA 0.932 62.344 61.300 0.186 0.000 1.402 92 I CB 0.196 38.208 38.000 0.021 0.000 1.069 92 I HN -0.021 nan 8.210 nan 0.000 0.424 93 I N -0.140 120.499 120.570 0.115 0.000 2.226 93 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 93 I C 2.686 178.907 176.117 0.173 0.000 1.100 93 I CA 1.481 62.852 61.300 0.119 0.000 1.374 93 I CB -1.522 36.521 38.000 0.072 0.000 1.057 93 I HN 0.261 nan 8.210 nan 0.000 0.413 94 S N 0.171 115.958 115.700 0.145 0.000 2.387 94 S HA -0.134 4.336 4.470 -0.000 0.000 0.226 94 S C 2.067 176.751 174.600 0.140 0.000 1.026 94 S CA 1.887 60.164 58.200 0.129 0.000 0.972 94 S CB -0.198 63.062 63.200 0.099 0.000 0.814 94 S HN 0.459 nan 8.310 nan 0.000 0.477 95 T N 1.358 116.015 114.554 0.172 0.000 2.684 95 T HA -0.071 4.278 4.350 -0.000 0.000 0.267 95 T C 1.288 176.005 174.700 0.028 0.000 1.036 95 T CA 1.643 63.817 62.100 0.124 0.000 1.148 95 T CB -0.517 68.467 68.868 0.194 0.000 0.863 95 T HN 0.431 nan 8.240 nan 0.000 0.436 96 F N 1.268 121.213 119.950 -0.009 0.000 2.234 96 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 96 F C 2.708 178.510 175.800 0.003 0.000 1.087 96 F CA 0.713 58.655 58.000 -0.097 0.000 1.340 96 F CB -0.523 38.435 39.000 -0.071 0.000 1.031 96 F HN 0.155 nan 8.300 nan 0.000 0.500 97 Q N 0.397 120.349 119.800 0.253 0.000 2.135 97 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 97 Q C 1.878 177.949 176.000 0.120 0.000 0.981 97 Q CA 1.823 57.755 55.803 0.216 0.000 0.856 97 Q CB -0.090 28.741 28.738 0.154 0.000 0.902 97 Q HN 0.319 nan 8.270 nan 0.000 0.425 98 N N 0.320 119.046 118.700 0.045 0.000 2.142 98 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 98 N C 1.846 177.309 175.510 -0.078 0.000 1.023 98 N CA 0.987 54.031 53.050 -0.010 0.000 0.852 98 N CB -0.301 38.175 38.487 -0.018 0.000 0.998 98 N HN 0.277 nan 8.380 nan 0.000 0.424 99 L N -0.386 120.714 121.223 -0.205 0.000 2.083 99 L HA -0.149 4.190 4.340 -0.000 0.000 0.209 99 L C 1.562 178.283 176.870 -0.248 0.000 1.083 99 L CA 1.030 55.661 54.840 -0.348 0.000 0.752 99 L CB -0.461 41.160 42.059 -0.730 0.000 0.899 99 L HN 0.144 nan 8.230 nan 0.000 0.433 100 Y N -0.067 120.196 120.300 -0.063 0.000 2.632 100 Y HA -0.042 4.508 4.550 -0.000 0.000 0.301 100 Y C 1.517 177.398 175.900 -0.031 0.000 1.172 100 Y CA 0.304 58.388 58.100 -0.027 0.000 1.328 100 Y CB -0.475 37.999 38.460 0.023 0.000 1.016 100 Y HN 0.044 nan 8.280 nan 0.000 0.529 101 R N 0.215 120.763 120.500 0.079 0.000 3.732 101 R HA 0.162 4.502 4.340 -0.000 0.000 0.258 101 R C -0.056 176.240 176.300 -0.006 0.000 1.661 101 R CA -0.161 55.959 56.100 0.033 0.000 1.424 101 R CB -0.708 29.602 30.300 0.017 0.000 1.308 101 R HN 0.245 nan 8.270 nan 0.000 0.634 102 C N -2.024 117.274 119.300 -0.005 0.000 2.345 102 C HA 0.687 5.147 4.460 -0.000 0.000 0.370 102 C C -2.374 172.602 174.990 -0.024 0.000 1.209 102 C CA -2.979 56.015 59.018 -0.040 0.000 2.133 102 C CB 1.463 29.161 27.740 -0.070 0.000 2.293 102 C HN 0.155 nan 8.230 nan 0.000 0.544 103 P HA 0.209 nan 4.420 nan 0.000 0.266 103 P C 1.042 178.332 177.300 -0.017 0.000 1.195 103 P CA 0.711 63.791 63.100 -0.033 0.000 0.768 103 P CB 0.273 31.944 31.700 -0.048 0.000 0.838 104 G N 2.124 110.919 108.800 -0.009 0.000 2.503 104 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.221 104 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.221 104 G C 0.773 175.673 174.900 -0.001 0.000 1.131 104 G CA 0.733 45.833 45.100 -0.000 0.000 0.756 104 G HN 0.432 nan 8.290 nan 0.000 0.572 105 D N 0.247 120.641 120.400 -0.010 0.000 2.378 105 D HA 0.051 4.691 4.640 -0.000 0.000 0.227 105 D C 1.205 177.496 176.300 -0.014 0.000 1.012 105 D CA 0.452 54.446 54.000 -0.011 0.000 0.905 105 D CB 0.119 40.910 40.800 -0.014 0.000 0.895 105 D HN 0.188 nan 8.370 nan 0.000 0.532 106 D N -0.545 119.841 120.400 -0.022 0.000 2.367 106 D HA 0.051 4.691 4.640 -0.000 0.000 0.207 106 D C 1.701 177.989 176.300 -0.021 0.000 1.034 106 D CA 0.139 54.115 54.000 -0.041 0.000 0.861 106 D CB 0.302 41.054 40.800 -0.079 0.000 0.943 106 D HN 0.073 nan 8.370 nan 0.000 0.515 107 K N 0.496 120.910 120.400 0.022 0.000 2.063 107 K HA -0.124 4.195 4.320 -0.000 0.000 0.208 107 K C 2.085 178.731 176.600 0.077 0.000 1.048 107 K CA 1.481 57.819 56.287 0.085 0.000 0.928 107 K CB 0.008 32.566 32.500 0.097 0.000 0.713 107 K HN 0.097 nan 8.250 nan 0.000 0.442 108 S N 1.150 116.874 115.700 0.041 0.000 2.400 108 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 108 S C 1.670 176.287 174.600 0.029 0.000 1.025 108 S CA 1.161 59.382 58.200 0.034 0.000 0.993 108 S CB -0.194 63.019 63.200 0.022 0.000 0.808 108 S HN 0.246 nan 8.310 nan 0.000 0.478 109 K N 0.862 121.270 120.400 0.013 0.000 2.097 109 K HA 0.135 4.455 4.320 -0.000 0.000 0.205 109 K C 2.043 178.633 176.600 -0.017 0.000 1.050 109 K CA 1.420 57.716 56.287 0.015 0.000 0.938 109 K CB -0.384 32.108 32.500 -0.013 0.000 0.718 109 K HN 0.441 nan 8.250 nan 0.000 0.442 110 I N 0.630 121.171 120.570 -0.047 0.000 2.252 110 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 110 I C 2.181 178.298 176.117 0.000 0.000 1.102 110 I CA 0.915 62.169 61.300 -0.078 0.000 1.385 110 I CB -0.240 37.688 38.000 -0.121 0.000 1.064 110 I HN -0.098 nan 8.210 nan 0.000 0.414 111 V N 0.973 120.928 119.914 0.068 0.000 2.407 111 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 111 V C 2.633 178.729 176.094 0.004 0.000 1.055 111 V CA 1.941 64.280 62.300 0.065 0.000 1.049 111 V CB -0.843 31.026 31.823 0.076 0.000 0.662 111 V HN 0.420 nan 8.190 nan 0.000 0.455 112 R N 0.022 120.520 120.500 -0.004 0.000 2.080 112 R HA -0.166 4.174 4.340 -0.000 0.000 0.236 112 R C 2.258 178.512 176.300 -0.077 0.000 1.137 112 R CA 2.047 58.137 56.100 -0.017 0.000 0.943 112 R CB -0.476 29.829 30.300 0.007 0.000 0.846 112 R HN 0.362 nan 8.270 nan 0.000 0.431 113 V N 1.446 121.275 119.914 -0.141 0.000 2.287 113 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 113 V C 2.406 178.166 176.094 -0.556 0.000 1.053 113 V CA 1.931 64.005 62.300 -0.376 0.000 1.027 113 V CB -0.423 31.125 31.823 -0.459 0.000 0.646 113 V HN 0.365 nan 8.190 nan 0.000 0.447 114 L N -0.004 121.012 121.223 -0.344 0.000 2.046 114 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 114 L C 2.456 179.334 176.870 0.013 0.000 1.077 114 L CA 1.445 56.189 54.840 -0.159 0.000 0.747 114 L CB -0.713 41.318 42.059 -0.047 0.000 0.896 114 L HN 0.381 nan 8.230 nan 0.000 0.432 115 N N 0.101 118.800 118.700 -0.003 0.000 2.166 115 N HA -0.131 4.608 4.740 -0.000 0.000 0.186 115 N C 1.918 177.473 175.510 0.074 0.000 1.019 115 N CA 1.217 54.293 53.050 0.042 0.000 0.856 115 N CB -0.251 38.251 38.487 0.025 0.000 0.993 115 N HN 0.295 nan 8.380 nan 0.000 0.426 116 L N -0.998 120.253 121.223 0.047 0.000 2.109 116 L HA -0.072 4.267 4.340 -0.000 0.000 0.207 116 L C 2.138 179.164 176.870 0.260 0.000 1.086 116 L CA 0.596 55.498 54.840 0.104 0.000 0.760 116 L CB -0.322 41.771 42.059 0.058 0.000 0.910 116 L HN 0.182 nan 8.230 nan 0.000 0.437 117 W N 0.557 121.922 121.300 0.108 0.000 2.338 117 W HA -0.209 4.451 4.660 -0.000 0.000 0.304 117 W C 2.683 179.270 176.519 0.114 0.000 1.212 117 W CA 1.049 58.478 57.345 0.139 0.000 1.264 117 W CB -0.901 28.707 29.460 0.247 0.000 1.142 117 W HN 0.309 nan 8.180 nan 0.000 0.512 118 Q N 0.603 120.604 119.800 0.336 0.000 2.050 118 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 118 Q C 2.407 178.495 176.000 0.146 0.000 0.980 118 Q CA 1.634 57.561 55.803 0.207 0.000 0.840 118 Q CB -0.377 28.451 28.738 0.150 0.000 0.898 118 Q HN -0.021 nan 8.270 nan 0.000 0.424 119 K N 0.473 120.952 120.400 0.132 0.000 2.103 119 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 119 K C 0.865 177.518 176.600 0.088 0.000 1.048 119 K CA 1.259 57.603 56.287 0.094 0.000 0.930 119 K CB -0.069 32.479 32.500 0.079 0.000 0.716 119 K HN 0.279 nan 8.250 nan 0.000 0.444 120 N N 1.403 120.172 118.700 0.114 0.000 2.270 120 N HA -0.011 4.728 4.740 -0.000 0.000 0.198 120 N C -0.639 174.905 175.510 0.056 0.000 1.117 120 N CA 0.072 53.173 53.050 0.085 0.000 0.845 120 N CB -0.056 38.493 38.487 0.104 0.000 0.980 120 N HN 0.205 nan 8.380 nan 0.000 0.486 121 N N -0.389 118.353 118.700 0.070 0.000 2.716 121 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 121 N C 0.884 176.370 175.510 -0.039 0.000 1.033 121 N CA 0.080 53.153 53.050 0.038 0.000 0.727 121 N CB -1.116 37.384 38.487 0.021 0.000 0.950 121 N HN 0.005 nan 8.380 nan 0.000 0.541 122 V N -1.387 118.485 119.914 -0.070 0.000 2.427 122 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 122 V C 0.733 176.423 176.094 -0.675 0.000 1.051 122 V CA 1.620 63.691 62.300 -0.382 0.000 1.048 122 V CB -0.310 31.212 31.823 -0.501 0.000 0.666 122 V HN 0.308 nan 8.190 nan 0.000 0.456 123 F N -0.897 118.997 119.950 -0.094 0.000 2.577 123 F HA 0.503 5.029 4.527 -0.001 0.000 0.318 123 F C 0.439 176.235 175.800 -0.007 0.000 1.065 123 F CA -1.355 56.607 58.000 -0.064 0.000 0.929 123 F CB 1.181 40.135 39.000 -0.075 0.000 1.237 123 F HN -0.256 nan 8.300 nan 0.000 0.468 124 K N 0.104 120.613 120.400 0.183 0.000 2.276 124 K HA 0.073 4.393 4.320 -0.000 0.000 0.259 124 K C 1.093 177.761 176.600 0.113 0.000 1.001 124 K CA 0.068 56.422 56.287 0.112 0.000 0.927 124 K CB 0.817 33.367 32.500 0.082 0.000 0.969 124 K HN 0.696 nan 8.250 nan 0.000 0.490 125 S N 1.653 117.400 115.700 0.079 0.000 2.400 125 S HA -0.171 4.298 4.470 -0.000 0.000 0.232 125 S C 1.629 176.259 174.600 0.051 0.000 1.025 125 S CA 1.854 60.094 58.200 0.066 0.000 0.993 125 S CB -0.179 63.051 63.200 0.050 0.000 0.808 125 S HN 0.692 nan 8.310 nan 0.000 0.478 126 E N -0.048 120.180 120.200 0.047 0.000 2.338 126 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 126 E C 1.666 178.280 176.600 0.024 0.000 1.007 126 E CA 0.768 57.187 56.400 0.033 0.000 0.849 126 E CB -0.158 29.561 29.700 0.032 0.000 0.774 126 E HN 0.501 nan 8.360 nan 0.000 0.506 127 I N 0.962 121.553 120.570 0.035 0.000 2.512 127 I HA -0.088 4.082 4.170 -0.000 0.000 0.247 127 I C 2.489 178.576 176.117 -0.049 0.000 1.094 127 I CA 0.281 61.573 61.300 -0.012 0.000 1.427 127 I CB -0.636 37.364 38.000 0.000 0.000 1.149 127 I HN 0.129 nan 8.210 nan 0.000 0.438 128 I N 1.201 121.783 120.570 0.021 0.000 2.163 128 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 128 I C 2.641 178.756 176.117 -0.003 0.000 1.085 128 I CA 1.409 62.725 61.300 0.027 0.000 1.347 128 I CB -1.055 37.021 38.000 0.128 0.000 1.044 128 I HN 0.326 nan 8.210 nan 0.000 0.408 129 Q N 0.334 120.142 119.800 0.013 0.000 2.061 129 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 129 Q C -0.058 175.937 176.000 -0.008 0.000 0.984 129 Q CA 1.673 57.481 55.803 0.008 0.000 0.846 129 Q CB -2.123 26.624 28.738 0.015 0.000 0.902 129 Q HN 0.391 nan 8.270 nan 0.000 0.421 130 P HA -0.120 nan 4.420 nan 0.000 0.216 130 P C 1.520 178.805 177.300 -0.025 0.000 1.150 130 P CA 1.065 64.155 63.100 -0.017 0.000 0.837 130 P CB -0.188 31.501 31.700 -0.018 0.000 0.786 131 L N -1.773 119.402 121.223 -0.080 0.000 2.056 131 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 131 L C 2.472 179.353 176.870 0.019 0.000 1.078 131 L CA 1.221 55.990 54.840 -0.119 0.000 0.749 131 L CB -0.996 40.784 42.059 -0.465 0.000 0.901 131 L HN -0.040 nan 8.230 nan 0.000 0.433 132 L N -0.403 120.819 121.223 -0.002 0.000 2.046 132 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 132 L C 2.277 179.147 176.870 -0.000 0.000 1.077 132 L CA 1.057 55.912 54.840 0.025 0.000 0.747 132 L CB -0.636 41.434 42.059 0.019 0.000 0.896 132 L HN 0.266 nan 8.230 nan 0.000 0.432 133 D N -0.119 120.274 120.400 -0.011 0.000 2.149 133 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 133 D C 2.304 178.567 176.300 -0.062 0.000 0.990 133 D CA 1.398 55.382 54.000 -0.027 0.000 0.839 133 D CB -0.145 40.645 40.800 -0.016 0.000 0.948 133 D HN 0.316 nan 8.370 nan 0.000 0.460 134 M N 0.413 119.978 119.600 -0.058 0.000 2.159 134 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 134 M C 2.294 178.326 176.300 -0.446 0.000 1.063 134 M CA 1.406 56.617 55.300 -0.148 0.000 1.110 134 M CB -0.150 32.468 32.600 0.031 0.000 1.374 134 M HN -0.012 nan 8.290 nan 0.000 0.411 135 A N 0.340 122.894 122.820 -0.443 0.000 1.898 135 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 135 A C 2.366 179.803 177.584 -0.245 0.000 1.181 135 A CA 1.850 53.594 52.037 -0.489 0.000 0.620 135 A CB -0.929 18.010 19.000 -0.101 0.000 0.819 135 A HN 0.490 nan 8.150 nan 0.000 0.442 136 A N -0.194 122.543 122.820 -0.138 0.000 1.933 136 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 136 A C 2.415 179.944 177.584 -0.092 0.000 1.175 136 A CA 1.919 53.904 52.037 -0.087 0.000 0.628 136 A CB -0.875 18.095 19.000 -0.051 0.000 0.814 136 A HN 1.073 nan 8.150 nan 0.000 0.444 137 A N -0.677 122.076 122.820 -0.112 0.000 2.067 137 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 137 A C 2.060 179.586 177.584 -0.098 0.000 1.158 137 A CA 1.140 53.123 52.037 -0.089 0.000 0.661 137 A CB -0.444 18.508 19.000 -0.079 0.000 0.801 137 A HN 0.472 nan 8.150 nan 0.000 0.452 138 L N -0.428 120.708 121.223 -0.146 0.000 2.109 138 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 138 L C 1.241 178.064 176.870 -0.078 0.000 1.086 138 L CA 0.327 55.092 54.840 -0.126 0.000 0.760 138 L CB -0.442 41.505 42.059 -0.188 0.000 0.910 138 L HN 0.431 nan 8.230 nan 0.000 0.437 139 E N 0.000 120.156 120.200 -0.073 0.000 2.725 139 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 139 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 139 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440