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 2qnc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLLTGKLYKE EKQKFYDAQN GKCLICQREL NPDVQANHLD HDHELNGPKA DATA SEQUENCE GKVRGLLCNL CDAAEGQMKH KFNRSGLKGQ GVDYLEWLEN LLTYLKSDYT DATA SEQUENCE QNNIHPNFVG DKSKEFSRLG KEEMMAEMLQ RGFEYNESDT KTQLIASFKK DATA SEQUENCE QLRKSLK 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.316 55.300 0.028 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 L N 3.747 124.981 121.223 0.019 0.000 2.361 2 L HA 0.417 4.759 4.340 0.003 0.000 0.278 2 L C -0.791 176.100 176.870 0.035 0.000 1.113 2 L CA 0.090 54.938 54.840 0.013 0.000 0.849 2 L CB 0.796 42.851 42.059 -0.006 0.000 1.155 2 L HN 0.813 nan 8.230 nan 0.000 0.452 3 L N 5.510 126.769 121.223 0.061 0.000 2.416 3 L HA 0.128 4.469 4.340 0.003 0.000 0.243 3 L C 0.695 177.619 176.870 0.089 0.000 1.373 3 L CA 0.024 54.938 54.840 0.123 0.000 1.227 3 L CB -0.850 41.353 42.059 0.239 0.000 1.428 3 L HN 0.698 nan 8.230 nan 0.000 0.425 4 T N 0.332 114.910 114.554 0.041 0.000 2.909 4 T HA 0.610 4.962 4.350 0.003 0.000 0.286 4 T C 0.679 175.396 174.700 0.029 0.000 1.002 4 T CA 0.700 62.802 62.100 0.003 0.000 1.074 4 T CB 1.305 70.166 68.868 -0.012 0.000 0.984 4 T HN 0.782 nan 8.240 nan 0.000 0.495 5 G N 3.736 112.541 108.800 0.009 0.000 2.598 5 G HA2 -0.255 3.707 3.960 0.003 0.000 0.244 5 G HA3 -0.255 3.707 3.960 0.003 0.000 0.244 5 G C 0.627 175.575 174.900 0.081 0.000 1.302 5 G CA 0.443 45.560 45.100 0.029 0.000 0.903 5 G HN 1.090 nan 8.290 nan 0.000 0.575 6 K N 0.094 120.537 120.400 0.071 0.000 2.574 6 K HA 0.138 4.460 4.320 0.003 0.000 0.193 6 K C 2.246 178.904 176.600 0.097 0.000 1.035 6 K CA 1.490 57.829 56.287 0.087 0.000 0.982 6 K CB -0.067 32.465 32.500 0.053 0.000 0.795 6 K HN 0.459 nan 8.250 nan 0.000 0.491 7 L N 0.824 122.108 121.223 0.101 0.000 2.362 7 L HA -0.086 4.255 4.340 0.003 0.000 0.219 7 L C 1.909 178.864 176.870 0.141 0.000 1.134 7 L CA 1.221 56.119 54.840 0.096 0.000 0.807 7 L CB -0.617 41.490 42.059 0.081 0.000 0.927 7 L HN 0.259 nan 8.230 nan 0.000 0.447 8 Y N 0.517 120.835 120.300 0.030 0.000 2.084 8 Y HA -0.231 4.320 4.550 0.002 0.000 0.279 8 Y C 2.427 178.358 175.900 0.051 0.000 1.119 8 Y CA 1.901 60.025 58.100 0.040 0.000 1.101 8 Y CB -0.304 38.171 38.460 0.024 0.000 0.989 8 Y HN 0.081 nan 8.280 nan 0.000 0.484 9 K N 0.235 120.644 120.400 0.015 0.000 2.127 9 K HA -0.274 4.048 4.320 0.003 0.000 0.208 9 K C 1.869 178.428 176.600 -0.068 0.000 1.047 9 K CA 2.179 58.421 56.287 -0.075 0.000 0.927 9 K CB -0.312 32.200 32.500 0.019 0.000 0.716 9 K HN 0.566 nan 8.250 nan 0.000 0.450 10 E N 0.647 120.840 120.200 -0.012 0.000 2.058 10 E HA -0.230 4.121 4.350 0.003 0.000 0.194 10 E C 2.069 178.673 176.600 0.007 0.000 0.997 10 E CA 1.110 57.510 56.400 0.001 0.000 0.801 10 E CB -0.055 29.656 29.700 0.020 0.000 0.746 10 E HN 0.224 nan 8.360 nan 0.000 0.450 11 E N 1.440 121.648 120.200 0.013 0.000 2.118 11 E HA -0.181 4.171 4.350 0.003 0.000 0.195 11 E C 1.740 178.444 176.600 0.173 0.000 0.992 11 E CA 1.323 57.778 56.400 0.092 0.000 0.804 11 E CB 0.028 29.803 29.700 0.125 0.000 0.741 11 E HN 0.077 nan 8.360 nan 0.000 0.458 12 K N -0.358 120.040 120.400 -0.004 0.000 2.057 12 K HA -0.229 4.093 4.320 0.003 0.000 0.207 12 K C 2.194 178.873 176.600 0.132 0.000 1.049 12 K CA 1.520 57.825 56.287 0.029 0.000 0.931 12 K CB -0.133 32.280 32.500 -0.144 0.000 0.714 12 K HN 0.036 nan 8.250 nan 0.000 0.440 13 Q N 1.572 121.406 119.800 0.057 0.000 2.002 13 Q HA -0.191 4.151 4.340 0.003 0.000 0.204 13 Q C 1.571 177.650 176.000 0.132 0.000 0.988 13 Q CA 1.979 57.825 55.803 0.072 0.000 0.843 13 Q CB -0.041 28.707 28.738 0.017 0.000 0.908 13 Q HN 0.125 nan 8.270 nan 0.000 0.420 14 K N -0.723 119.711 120.400 0.057 0.000 2.052 14 K HA -0.215 4.107 4.320 0.003 0.000 0.215 14 K C 2.058 178.628 176.600 -0.051 0.000 1.053 14 K CA 1.818 58.083 56.287 -0.038 0.000 0.934 14 K CB -0.484 31.924 32.500 -0.154 0.000 0.717 14 K HN 0.189 nan 8.250 nan 0.000 0.450 15 F N -0.049 119.934 119.950 0.055 0.000 2.102 15 F HA -0.239 4.290 4.527 0.003 0.000 0.298 15 F C 2.457 178.309 175.800 0.088 0.000 1.105 15 F CA 1.417 59.451 58.000 0.057 0.000 1.239 15 F CB -0.840 38.190 39.000 0.050 0.000 0.991 15 F HN 0.066 nan 8.300 nan 0.000 0.474 16 Y N 1.490 121.893 120.300 0.172 0.000 2.062 16 Y HA -0.348 4.202 4.550 0.000 0.000 0.276 16 Y C 2.250 178.183 175.900 0.055 0.000 1.189 16 Y CA 2.195 60.350 58.100 0.092 0.000 1.130 16 Y CB -0.696 37.798 38.460 0.056 0.000 0.959 16 Y HN 0.064 nan 8.280 nan 0.000 0.499 17 D N -0.415 120.078 120.400 0.155 0.000 2.149 17 D HA -0.087 4.554 4.640 0.003 0.000 0.201 17 D C 2.157 178.437 176.300 -0.034 0.000 0.972 17 D CA 1.353 55.373 54.000 0.032 0.000 0.835 17 D CB -0.585 40.261 40.800 0.075 0.000 0.966 17 D HN 0.463 nan 8.370 nan 0.000 0.476 18 A N 0.373 123.178 122.820 -0.026 0.000 2.168 18 A HA -0.092 4.229 4.320 0.003 0.000 0.215 18 A C 1.796 179.366 177.584 -0.024 0.000 1.152 18 A CA 0.763 52.772 52.037 -0.046 0.000 0.716 18 A CB -0.176 18.764 19.000 -0.100 0.000 0.794 18 A HN 0.168 nan 8.150 nan 0.000 0.465 19 Q N -1.117 118.667 119.800 -0.028 0.000 2.247 19 Q HA 0.147 4.488 4.340 0.003 0.000 0.211 19 Q C -0.560 175.361 176.000 -0.131 0.000 0.861 19 Q CA -0.210 55.568 55.803 -0.041 0.000 0.949 19 Q CB 0.098 28.843 28.738 0.012 0.000 1.115 19 Q HN 0.753 nan 8.270 nan 0.000 0.507 20 N N 0.420 119.012 118.700 -0.181 0.000 2.725 20 N HA -0.242 4.499 4.740 0.003 0.000 0.251 20 N C 0.373 175.673 175.510 -0.350 0.000 1.031 20 N CA -0.059 52.859 53.050 -0.219 0.000 0.720 20 N CB -0.894 37.522 38.487 -0.118 0.000 0.930 20 N HN 0.587 nan 8.380 nan 0.000 0.543 21 G N -0.086 108.273 108.800 -0.736 0.000 2.166 21 G HA2 -0.384 3.578 3.960 0.003 0.000 0.260 21 G HA3 -0.384 3.578 3.960 0.003 0.000 0.260 21 G C -0.007 174.681 174.900 -0.354 0.000 0.986 21 G CA 1.264 45.758 45.100 -1.009 0.000 0.683 21 G HN 0.748 nan 8.290 nan 0.000 0.527 22 K N -1.085 119.189 120.400 -0.209 0.000 2.328 22 K HA 0.691 5.013 4.320 0.003 0.000 0.246 22 K C 0.305 176.887 176.600 -0.029 0.000 0.955 22 K CA -0.716 55.526 56.287 -0.076 0.000 0.817 22 K CB 1.801 34.264 32.500 -0.061 0.000 1.208 22 K HN 0.402 nan 8.250 nan 0.000 0.432 23 C N 3.084 122.383 119.300 -0.000 0.000 2.652 23 C HA 0.194 4.656 4.460 0.003 0.000 0.412 23 C C 1.644 176.638 174.990 0.007 0.000 1.294 23 C CA -0.565 58.460 59.018 0.013 0.000 2.127 23 C CB -1.026 26.721 27.740 0.012 0.000 2.691 23 C HN 0.921 nan 8.230 nan 0.000 0.615 24 L N 4.964 126.195 121.223 0.013 0.000 2.554 24 L HA 0.054 4.396 4.340 0.003 0.000 0.226 24 L C 1.651 178.526 176.870 0.008 0.000 1.137 24 L CA 0.714 55.562 54.840 0.013 0.000 0.863 24 L CB -0.390 41.682 42.059 0.022 0.000 0.985 24 L HN 0.756 nan 8.230 nan 0.000 0.451 25 I N -0.824 119.750 120.570 0.006 0.000 2.962 25 I HA -0.150 4.021 4.170 0.003 0.000 0.246 25 I C 2.450 178.568 176.117 0.001 0.000 1.091 25 I CA 0.520 61.823 61.300 0.004 0.000 1.469 25 I CB -0.163 37.841 38.000 0.006 0.000 1.324 25 I HN 0.312 nan 8.210 nan 0.000 0.461 26 C N -0.047 119.254 119.300 0.001 0.000 2.448 26 C HA 0.106 4.568 4.460 0.003 0.000 0.280 26 C C 1.513 176.501 174.990 -0.003 0.000 1.398 26 C CA -0.256 58.762 59.018 -0.001 0.000 1.774 26 C CB -1.010 26.729 27.740 -0.000 0.000 1.888 26 C HN 0.671 nan 8.230 nan 0.000 0.519 27 Q N -0.206 119.592 119.800 -0.003 0.000 2.374 27 Q HA -0.244 4.097 4.340 0.003 0.000 0.218 27 Q C 0.324 176.319 176.000 -0.009 0.000 0.691 27 Q CA 1.433 57.232 55.803 -0.007 0.000 1.340 27 Q CB -1.236 27.498 28.738 -0.007 0.000 1.498 27 Q HN 0.966 nan 8.270 nan 0.000 0.739 28 R N 0.924 121.421 120.500 -0.005 0.000 2.577 28 R HA 0.437 4.778 4.340 0.003 0.000 0.269 28 R C -0.150 176.148 176.300 -0.004 0.000 1.084 28 R CA -0.743 55.355 56.100 -0.004 0.000 1.163 28 R CB 0.659 30.958 30.300 -0.001 0.000 1.100 28 R HN -0.125 nan 8.270 nan 0.000 0.547 29 E N 1.739 121.939 120.200 -0.001 0.000 2.344 29 E HA 0.054 4.406 4.350 0.003 0.000 0.270 29 E C 0.112 176.731 176.600 0.032 0.000 1.021 29 E CA -0.110 56.292 56.400 0.004 0.000 0.887 29 E CB 0.705 30.410 29.700 0.008 0.000 0.997 29 E HN 0.376 nan 8.360 nan 0.000 0.429 30 L N 2.279 123.537 121.223 0.058 0.000 2.476 30 L HA 0.030 4.371 4.340 0.003 0.000 0.264 30 L C 1.175 178.132 176.870 0.145 0.000 1.224 30 L CA -0.398 54.511 54.840 0.116 0.000 0.821 30 L CB 0.048 42.233 42.059 0.210 0.000 1.101 30 L HN 0.432 nan 8.230 nan 0.000 0.488 31 N N 2.936 121.699 118.700 0.105 0.000 2.359 31 N HA -0.041 4.700 4.740 0.003 0.000 0.261 31 N C -1.509 174.065 175.510 0.108 0.000 1.267 31 N CA -1.053 52.042 53.050 0.074 0.000 0.864 31 N CB 0.979 39.485 38.487 0.031 0.000 1.063 31 N HN 0.341 nan 8.380 nan 0.000 0.474 32 P HA -0.163 nan 4.420 nan 0.000 0.217 32 P C 0.160 177.437 177.300 -0.039 0.000 1.148 32 P CA 0.969 64.134 63.100 0.109 0.000 0.828 32 P CB 0.118 31.865 31.700 0.077 0.000 0.783 33 D N 0.719 121.093 120.400 -0.044 0.000 2.541 33 D HA 0.009 4.650 4.640 0.003 0.000 0.231 33 D C 1.394 177.603 176.300 -0.152 0.000 1.163 33 D CA -0.085 53.864 54.000 -0.085 0.000 1.077 33 D CB 0.028 40.807 40.800 -0.036 0.000 1.110 33 D HN -0.169 nan 8.370 nan 0.000 0.499 34 V N 3.107 122.813 119.914 -0.347 0.000 2.250 34 V HA -0.315 3.806 4.120 0.003 0.000 0.253 34 V C 2.374 178.348 176.094 -0.200 0.000 1.065 34 V CA 1.566 63.573 62.300 -0.489 0.000 1.039 34 V CB -0.540 30.797 31.823 -0.811 0.000 0.647 34 V HN 0.514 nan 8.190 nan 0.000 0.446 35 Q N -0.694 119.021 119.800 -0.141 0.000 2.561 35 Q HA -0.033 4.309 4.340 0.003 0.000 0.217 35 Q C 2.056 178.051 176.000 -0.008 0.000 0.980 35 Q CA 1.291 57.056 55.803 -0.063 0.000 0.927 35 Q CB -0.455 28.257 28.738 -0.044 0.000 0.980 35 Q HN 0.765 nan 8.270 nan 0.000 0.525 36 A N -0.026 122.791 122.820 -0.005 0.000 2.063 36 A HA 0.033 4.355 4.320 0.003 0.000 0.211 36 A C 0.951 178.591 177.584 0.093 0.000 1.177 36 A CA -0.222 51.842 52.037 0.044 0.000 0.759 36 A CB 0.154 19.166 19.000 0.021 0.000 0.857 36 A HN 0.213 nan 8.150 nan 0.000 0.468 37 N N 0.769 119.509 118.700 0.066 0.000 2.307 37 N HA 0.024 4.765 4.740 0.003 0.000 0.230 37 N C -0.635 175.005 175.510 0.217 0.000 1.297 37 N CA 0.493 53.603 53.050 0.100 0.000 0.884 37 N CB 0.007 38.555 38.487 0.101 0.000 1.115 37 N HN 0.502 nan 8.380 nan 0.000 0.436 38 H N 0.625 119.707 119.070 0.020 0.000 2.517 38 H HA 0.189 4.749 4.556 0.007 0.000 0.317 38 H C -0.285 175.041 175.328 -0.004 0.000 1.080 38 H CA -0.857 55.202 56.048 0.019 0.000 1.301 38 H CB 1.399 31.171 29.762 0.018 0.000 1.425 38 H HN 0.188 nan 8.280 nan 0.000 0.471 39 L N 4.597 125.862 121.223 0.071 0.000 2.268 39 L HA 0.147 4.488 4.340 0.003 0.000 0.289 39 L C -0.261 176.633 176.870 0.039 0.000 1.064 39 L CA -0.285 54.550 54.840 -0.008 0.000 0.824 39 L CB 0.209 42.234 42.059 -0.056 0.000 1.202 39 L HN 0.621 nan 8.230 nan 0.000 0.433 40 D N 4.287 124.685 120.400 -0.004 0.000 2.264 40 D HA 0.361 5.002 4.640 0.003 0.000 0.249 40 D C -0.580 175.763 176.300 0.072 0.000 1.070 40 D CA 0.057 54.064 54.000 0.011 0.000 0.912 40 D CB 0.638 41.431 40.800 -0.011 0.000 1.193 40 D HN 0.703 nan 8.370 nan 0.000 0.427 41 H N 0.743 119.845 119.070 0.053 0.000 2.985 41 H HA 0.352 4.910 4.556 0.003 0.000 0.360 41 H C -1.315 174.090 175.328 0.129 0.000 1.221 41 H CA -1.001 55.095 56.048 0.080 0.000 1.121 41 H CB 1.374 31.195 29.762 0.098 0.000 1.854 41 H HN 0.312 nan 8.280 nan 0.000 0.551 42 D N 0.504 121.109 120.400 0.342 0.000 2.317 42 D HA 0.075 4.716 4.640 0.003 0.000 0.252 42 D C 0.669 177.241 176.300 0.452 0.000 1.174 42 D CA 0.059 54.216 54.000 0.263 0.000 0.866 42 D CB 0.441 41.353 40.800 0.187 0.000 1.127 42 D HN 0.597 nan 8.370 nan 0.000 0.467 43 H N 1.730 120.859 119.070 0.098 0.000 2.548 43 H HA -0.039 4.519 4.556 0.003 0.000 0.268 43 H C 0.314 175.701 175.328 0.098 0.000 0.975 43 H CA -0.082 56.034 56.048 0.113 0.000 1.195 43 H CB 0.653 30.415 29.762 -0.000 0.000 1.397 43 H HN 0.418 nan 8.280 nan 0.000 0.572 44 E N 1.037 121.355 120.200 0.197 0.000 2.508 44 E HA -0.105 4.247 4.350 0.003 0.000 0.266 44 E C 0.616 177.271 176.600 0.092 0.000 1.010 44 E CA 0.139 56.613 56.400 0.122 0.000 0.955 44 E CB 0.625 30.390 29.700 0.108 0.000 0.946 44 E HN 0.280 nan 8.360 nan 0.000 0.454 45 L N 2.382 123.642 121.223 0.062 0.000 2.388 45 L HA 0.212 4.554 4.340 0.003 0.000 0.209 45 L C 0.289 177.178 176.870 0.031 0.000 1.061 45 L CA 0.028 54.890 54.840 0.037 0.000 0.834 45 L CB -0.059 42.014 42.059 0.024 0.000 1.029 45 L HN 0.423 nan 8.230 nan 0.000 0.473 46 N N 0.612 119.334 118.700 0.036 0.000 2.314 46 N HA 0.637 5.378 4.740 0.003 0.000 0.304 46 N C -0.144 175.388 175.510 0.038 0.000 1.073 46 N CA 0.243 53.311 53.050 0.031 0.000 0.822 46 N CB 2.482 40.985 38.487 0.026 0.000 1.280 46 N HN 0.119 nan 8.380 nan 0.000 0.489 47 G N 1.089 109.909 108.800 0.033 0.000 2.354 47 G HA2 -0.069 3.892 3.960 0.003 0.000 0.582 47 G HA3 -0.069 3.892 3.960 0.003 0.000 0.582 47 G C -2.454 172.468 174.900 0.036 0.000 1.316 47 G CA -0.811 44.311 45.100 0.037 0.000 0.995 47 G HN 0.355 nan 8.290 nan 0.000 0.573 48 P HA 0.107 nan 4.420 nan 0.000 0.222 48 P C 1.537 178.864 177.300 0.045 0.000 1.153 48 P CA 1.073 64.196 63.100 0.037 0.000 0.798 48 P CB 0.084 31.805 31.700 0.035 0.000 0.796 49 K N -0.315 120.116 120.400 0.053 0.000 2.418 49 K HA 0.206 4.528 4.320 0.003 0.000 0.195 49 K C 0.823 177.467 176.600 0.074 0.000 1.035 49 K CA -0.046 56.281 56.287 0.066 0.000 1.003 49 K CB -0.173 32.371 32.500 0.073 0.000 0.793 49 K HN 0.031 nan 8.250 nan 0.000 0.494 50 A N 1.491 124.348 122.820 0.061 0.000 2.553 50 A HA 0.232 4.554 4.320 0.003 0.000 0.258 50 A C 1.342 178.954 177.584 0.045 0.000 1.069 50 A CA 0.890 52.961 52.037 0.057 0.000 0.767 50 A CB -0.898 18.124 19.000 0.037 0.000 0.997 50 A HN 0.565 nan 8.150 nan 0.000 0.512 51 G N 2.086 110.926 108.800 0.066 0.000 2.205 51 G HA2 -0.278 3.683 3.960 0.003 0.000 0.269 51 G HA3 -0.278 3.683 3.960 0.003 0.000 0.269 51 G C 0.362 175.253 174.900 -0.015 0.000 0.977 51 G CA 0.802 45.896 45.100 -0.010 0.000 0.652 51 G HN 0.773 nan 8.290 nan 0.000 0.539 52 K N 0.852 121.288 120.400 0.061 0.000 2.350 52 K HA 0.406 4.728 4.320 0.003 0.000 0.279 52 K C 1.161 177.827 176.600 0.109 0.000 1.027 52 K CA 0.070 56.399 56.287 0.070 0.000 0.969 52 K CB 1.403 33.950 32.500 0.078 0.000 0.954 52 K HN 0.767 nan 8.250 nan 0.000 0.474 53 V N 0.828 120.800 119.914 0.097 0.000 2.740 53 V HA 0.146 4.267 4.120 0.003 0.000 0.303 53 V C 1.037 177.152 176.094 0.035 0.000 1.054 53 V CA -0.078 62.273 62.300 0.084 0.000 1.106 53 V CB 0.516 32.350 31.823 0.018 0.000 0.957 53 V HN 0.706 nan 8.190 nan 0.000 0.486 54 R N 2.898 123.394 120.500 -0.007 0.000 2.282 54 R HA 0.525 4.866 4.340 0.003 0.000 0.195 54 R C 0.862 177.092 176.300 -0.116 0.000 0.909 54 R CA 0.549 56.639 56.100 -0.016 0.000 1.039 54 R CB 0.868 31.180 30.300 0.020 0.000 1.015 54 R HN 1.126 nan 8.270 nan 0.000 0.513 55 G N 0.516 109.123 108.800 -0.322 0.000 2.352 55 G HA2 0.121 4.082 3.960 0.003 0.000 0.283 55 G HA3 0.121 4.082 3.960 0.003 0.000 0.283 55 G C -2.412 172.221 174.900 -0.444 0.000 1.308 55 G CA -0.960 43.832 45.100 -0.514 0.000 0.892 55 G HN -0.031 nan 8.290 nan 0.000 0.504 56 L N 0.737 121.801 121.223 -0.265 0.000 2.305 56 L HA 0.855 5.196 4.340 0.003 0.000 0.284 56 L C -0.444 176.430 176.870 0.006 0.000 1.013 56 L CA -0.794 53.997 54.840 -0.082 0.000 0.819 56 L CB 0.760 42.849 42.059 0.050 0.000 1.227 56 L HN 0.558 nan 8.230 nan 0.000 0.417 57 L N 4.176 125.420 121.223 0.035 0.000 2.341 57 L HA 0.520 4.862 4.340 0.003 0.000 0.267 57 L C -0.115 176.775 176.870 0.033 0.000 1.009 57 L CA -1.121 53.742 54.840 0.038 0.000 0.819 57 L CB 1.946 44.026 42.059 0.035 0.000 1.323 57 L HN 0.758 nan 8.230 nan 0.000 0.425 58 C N 0.684 119.983 119.300 -0.001 0.000 2.642 58 C HA 0.011 4.472 4.460 0.003 0.000 0.420 58 C C 1.949 176.847 174.990 -0.154 0.000 1.349 58 C CA -0.539 58.450 59.018 -0.048 0.000 1.821 58 C CB -0.130 27.591 27.740 -0.031 0.000 2.637 58 C HN 1.046 nan 8.230 nan 0.000 0.605 59 N N 3.195 121.690 118.700 -0.342 0.000 2.314 59 N HA -0.221 4.520 4.740 0.003 0.000 0.191 59 N C 1.167 176.483 175.510 -0.323 0.000 1.007 59 N CA 1.956 54.546 53.050 -0.767 0.000 0.883 59 N CB -0.413 37.645 38.487 -0.715 0.000 0.969 59 N HN 0.926 nan 8.380 nan 0.000 0.441 60 L N 0.156 121.285 121.223 -0.157 0.000 2.034 60 L HA -0.047 4.294 4.340 0.003 0.000 0.203 60 L C 2.756 179.608 176.870 -0.030 0.000 1.074 60 L CA 0.958 55.757 54.840 -0.068 0.000 0.748 60 L CB -0.662 41.372 42.059 -0.043 0.000 0.905 60 L HN 0.191 nan 8.230 nan 0.000 0.439 61 C N 0.172 119.458 119.300 -0.023 0.000 2.413 61 C HA -0.211 4.251 4.460 0.003 0.000 0.277 61 C C 2.516 177.516 174.990 0.017 0.000 1.265 61 C CA 1.244 60.264 59.018 0.002 0.000 1.752 61 C CB -0.803 26.939 27.740 0.003 0.000 1.998 61 C HN 0.635 nan 8.230 nan 0.000 0.489 62 D N 0.853 121.268 120.400 0.026 0.000 2.078 62 D HA -0.108 4.534 4.640 0.003 0.000 0.193 62 D C 2.151 178.490 176.300 0.065 0.000 0.990 62 D CA 1.928 55.971 54.000 0.072 0.000 0.827 62 D CB -0.250 40.669 40.800 0.197 0.000 0.975 62 D HN 0.354 nan 8.370 nan 0.000 0.451 63 A N 0.362 123.231 122.820 0.081 0.000 1.972 63 A HA 0.065 4.387 4.320 0.003 0.000 0.219 63 A C 2.372 179.979 177.584 0.039 0.000 1.169 63 A CA 2.103 54.177 52.037 0.061 0.000 0.635 63 A CB -1.083 17.958 19.000 0.069 0.000 0.810 63 A HN 0.378 nan 8.150 nan 0.000 0.446 64 A N -0.349 122.492 122.820 0.036 0.000 1.883 64 A HA -0.223 4.099 4.320 0.003 0.000 0.217 64 A C 2.068 179.684 177.584 0.054 0.000 1.186 64 A CA 1.877 53.940 52.037 0.043 0.000 0.624 64 A CB -0.532 18.489 19.000 0.036 0.000 0.822 64 A HN 0.505 nan 8.150 nan 0.000 0.444 65 E N -0.011 120.217 120.200 0.047 0.000 2.049 65 E HA -0.193 4.158 4.350 0.003 0.000 0.198 65 E C 2.168 178.796 176.600 0.046 0.000 1.007 65 E CA 1.635 58.071 56.400 0.060 0.000 0.809 65 E CB -0.763 28.959 29.700 0.035 0.000 0.749 65 E HN 0.477 nan 8.360 nan 0.000 0.450 66 G N 1.318 110.116 108.800 -0.003 0.000 2.545 66 G HA2 -0.316 3.646 3.960 0.003 0.000 0.217 66 G HA3 -0.316 3.646 3.960 0.003 0.000 0.217 66 G C 1.513 176.436 174.900 0.039 0.000 1.218 66 G CA 1.164 46.244 45.100 -0.035 0.000 0.787 66 G HN 0.269 nan 8.290 nan 0.000 0.571 67 Q N -0.188 119.653 119.800 0.068 0.000 2.133 67 Q HA -0.153 4.188 4.340 0.003 0.000 0.208 67 Q C 2.735 178.804 176.000 0.115 0.000 0.991 67 Q CA 1.225 57.097 55.803 0.115 0.000 0.867 67 Q CB -0.564 28.230 28.738 0.093 0.000 0.911 67 Q HN 0.424 nan 8.270 nan 0.000 0.417 68 M N 0.687 120.357 119.600 0.118 0.000 2.115 68 M HA -0.208 4.274 4.480 0.003 0.000 0.258 68 M C 2.196 178.592 176.300 0.160 0.000 1.071 68 M CA 1.728 57.136 55.300 0.179 0.000 1.100 68 M CB -1.106 31.632 32.600 0.231 0.000 1.292 68 M HN 0.093 nan 8.290 nan 0.000 0.415 69 K N -0.103 120.318 120.400 0.035 0.000 2.001 69 K HA -0.247 4.075 4.320 0.003 0.000 0.214 69 K C 2.021 178.565 176.600 -0.093 0.000 1.050 69 K CA 2.247 58.358 56.287 -0.294 0.000 0.934 69 K CB -0.946 31.353 32.500 -0.335 0.000 0.718 69 K HN 0.360 nan 8.250 nan 0.000 0.443 70 H N 0.524 119.536 119.070 -0.095 0.000 2.357 70 H HA -0.100 4.457 4.556 0.002 0.000 0.296 70 H C 1.384 176.689 175.328 -0.039 0.000 1.108 70 H CA 2.195 58.206 56.048 -0.063 0.000 1.273 70 H CB 0.048 29.784 29.762 -0.043 0.000 1.367 70 H HN 0.115 nan 8.280 nan 0.000 0.498 71 K N -0.372 119.901 120.400 -0.212 0.000 2.217 71 K HA -0.098 4.224 4.320 0.003 0.000 0.202 71 K C 2.185 178.680 176.600 -0.175 0.000 1.051 71 K CA 0.852 56.976 56.287 -0.272 0.000 0.952 71 K CB -0.703 31.742 32.500 -0.091 0.000 0.736 71 K HN 0.351 nan 8.250 nan 0.000 0.453 72 F N 2.891 122.706 119.950 -0.225 0.000 2.146 72 F HA -0.147 4.381 4.527 0.002 0.000 0.298 72 F C 1.742 177.375 175.800 -0.279 0.000 1.096 72 F CA 1.221 59.052 58.000 -0.282 0.000 1.275 72 F CB -0.239 38.642 39.000 -0.199 0.000 1.008 72 F HN 0.028 nan 8.300 nan 0.000 0.480 73 N N 1.306 119.862 118.700 -0.239 0.000 2.018 73 N HA -0.240 4.501 4.740 0.003 0.000 0.196 73 N C 1.555 176.871 175.510 -0.323 0.000 1.043 73 N CA 2.083 54.970 53.050 -0.272 0.000 0.856 73 N CB -0.738 37.700 38.487 -0.082 0.000 1.042 73 N HN 0.477 nan 8.380 nan 0.000 0.423 74 R N 1.115 121.440 120.500 -0.292 0.000 2.423 74 R HA 0.201 4.543 4.340 0.003 0.000 0.248 74 R C 1.380 177.515 176.300 -0.275 0.000 1.019 74 R CA 0.345 56.295 56.100 -0.250 0.000 1.119 74 R CB -0.207 29.968 30.300 -0.209 0.000 1.176 74 R HN 0.148 nan 8.270 nan 0.000 0.526 75 S N -0.708 114.771 115.700 -0.368 0.000 2.458 75 S HA 0.176 4.647 4.470 0.003 0.000 0.223 75 S C 1.577 175.981 174.600 -0.327 0.000 1.019 75 S CA 0.410 58.404 58.200 -0.344 0.000 0.937 75 S CB 0.274 63.214 63.200 -0.433 0.000 0.788 75 S HN 0.592 nan 8.310 nan 0.000 0.511 76 G N 0.835 109.408 108.800 -0.378 0.000 2.231 76 G HA2 -0.197 3.765 3.960 0.003 0.000 0.206 76 G HA3 -0.197 3.765 3.960 0.003 0.000 0.206 76 G C 0.656 175.356 174.900 -0.332 0.000 0.996 76 G CA 0.208 45.135 45.100 -0.288 0.000 0.645 76 G HN 0.434 nan 8.290 nan 0.000 0.498 77 L N 0.290 121.197 121.223 -0.528 0.000 2.072 77 L HA 0.105 4.447 4.340 0.003 0.000 0.205 77 L C 2.829 179.453 176.870 -0.410 0.000 1.079 77 L CA 1.795 56.340 54.840 -0.492 0.000 0.752 77 L CB -0.389 41.252 42.059 -0.697 0.000 0.906 77 L HN 0.240 nan 8.230 nan 0.000 0.436 78 K N 0.194 120.242 120.400 -0.587 0.000 2.089 78 K HA -0.211 4.111 4.320 0.003 0.000 0.210 78 K C 2.015 178.525 176.600 -0.150 0.000 1.048 78 K CA 1.562 57.675 56.287 -0.290 0.000 0.926 78 K CB -0.375 31.960 32.500 -0.276 0.000 0.714 78 K HN 0.419 nan 8.250 nan 0.000 0.448 79 G N 0.699 109.396 108.800 -0.171 0.000 2.446 79 G HA2 -0.234 3.727 3.960 0.003 0.000 0.217 79 G HA3 -0.234 3.727 3.960 0.003 0.000 0.217 79 G C 1.032 175.888 174.900 -0.074 0.000 1.168 79 G CA 0.458 45.494 45.100 -0.106 0.000 0.771 79 G HN 0.321 nan 8.290 nan 0.000 0.551 80 Q N 0.712 120.462 119.800 -0.083 0.000 2.265 80 Q HA 0.189 4.530 4.340 0.003 0.000 0.217 80 Q C 1.325 177.316 176.000 -0.015 0.000 0.916 80 Q CA 0.269 56.045 55.803 -0.045 0.000 0.948 80 Q CB -0.598 28.113 28.738 -0.045 0.000 1.020 80 Q HN 0.505 nan 8.270 nan 0.000 0.462 81 G N 0.590 109.382 108.800 -0.014 0.000 2.371 81 G HA2 -0.249 3.712 3.960 0.003 0.000 0.299 81 G HA3 -0.249 3.712 3.960 0.003 0.000 0.299 81 G C -0.117 174.823 174.900 0.067 0.000 1.014 81 G CA 0.214 45.329 45.100 0.025 0.000 1.097 81 G HN 0.272 nan 8.290 nan 0.000 0.512 82 V N 0.345 120.320 119.914 0.101 0.000 2.532 82 V HA 0.473 4.594 4.120 0.003 0.000 0.295 82 V C 0.342 176.625 176.094 0.313 0.000 1.041 82 V CA -0.429 61.989 62.300 0.197 0.000 0.926 82 V CB 1.970 33.926 31.823 0.222 0.000 0.992 82 V HN 0.548 nan 8.190 nan 0.000 0.457 83 D N 2.259 122.807 120.400 0.246 0.000 2.277 83 D HA 0.134 4.775 4.640 0.003 0.000 0.249 83 D C 0.599 176.985 176.300 0.143 0.000 1.134 83 D CA -0.129 53.999 54.000 0.213 0.000 0.863 83 D CB 0.792 41.669 40.800 0.129 0.000 1.143 83 D HN 0.479 nan 8.370 nan 0.000 0.458 84 Y N 4.696 124.909 120.300 -0.145 0.000 2.014 84 Y HA -0.268 4.283 4.550 0.001 0.000 0.272 84 Y C 1.594 177.352 175.900 -0.237 0.000 1.164 84 Y CA 1.763 59.488 58.100 -0.625 0.000 1.114 84 Y CB -0.519 37.697 38.460 -0.406 0.000 0.961 84 Y HN 0.542 nan 8.280 nan 0.000 0.489 85 L N 0.175 121.278 121.223 -0.201 0.000 1.978 85 L HA -0.310 4.031 4.340 0.003 0.000 0.218 85 L C 2.507 179.270 176.870 -0.179 0.000 1.075 85 L CA 2.383 57.070 54.840 -0.256 0.000 0.767 85 L CB -0.856 41.151 42.059 -0.087 0.000 0.890 85 L HN 0.426 nan 8.230 nan 0.000 0.434 86 E N -1.025 119.142 120.200 -0.056 0.000 2.049 86 E HA -0.306 4.046 4.350 0.003 0.000 0.198 86 E C 1.805 178.396 176.600 -0.014 0.000 1.007 86 E CA 1.990 58.380 56.400 -0.017 0.000 0.809 86 E CB -0.428 29.299 29.700 0.046 0.000 0.749 86 E HN 0.581 nan 8.360 nan 0.000 0.450 87 W N 1.978 123.184 121.300 -0.156 0.000 2.315 87 W HA -0.264 4.396 4.660 0.001 0.000 0.323 87 W C 2.260 178.673 176.519 -0.177 0.000 1.233 87 W CA 1.694 58.961 57.345 -0.130 0.000 1.267 87 W CB -0.759 28.628 29.460 -0.121 0.000 1.160 87 W HN 0.078 nan 8.180 nan 0.000 0.474 88 L N 1.408 122.461 121.223 -0.283 0.000 2.051 88 L HA -0.278 4.064 4.340 0.003 0.000 0.214 88 L C 2.443 179.060 176.870 -0.422 0.000 1.076 88 L CA 2.826 57.370 54.840 -0.493 0.000 0.758 88 L CB -1.366 40.393 42.059 -0.500 0.000 0.890 88 L HN 0.340 nan 8.230 nan 0.000 0.433 89 E N -0.890 119.135 120.200 -0.292 0.000 2.017 89 E HA -0.244 4.108 4.350 0.003 0.000 0.193 89 E C 1.839 178.315 176.600 -0.208 0.000 0.997 89 E CA 1.345 57.621 56.400 -0.206 0.000 0.804 89 E CB -0.121 29.497 29.700 -0.136 0.000 0.757 89 E HN 0.573 nan 8.360 nan 0.000 0.448 90 N N 0.925 119.498 118.700 -0.212 0.000 2.348 90 N HA -0.173 4.568 4.740 0.003 0.000 0.185 90 N C 1.803 177.166 175.510 -0.246 0.000 1.019 90 N CA 0.613 53.555 53.050 -0.180 0.000 0.880 90 N CB -0.280 38.120 38.487 -0.146 0.000 0.965 90 N HN 0.218 nan 8.380 nan 0.000 0.437 91 L N 0.887 121.842 121.223 -0.447 0.000 1.973 91 L HA -0.039 4.302 4.340 0.003 0.000 0.208 91 L C 2.056 178.814 176.870 -0.187 0.000 1.073 91 L CA 1.256 55.814 54.840 -0.469 0.000 0.746 91 L CB -1.114 40.450 42.059 -0.824 0.000 0.891 91 L HN 0.023 nan 8.230 nan 0.000 0.433 92 L N -0.351 120.753 121.223 -0.197 0.000 2.089 92 L HA -0.230 4.112 4.340 0.003 0.000 0.213 92 L C 2.300 179.139 176.870 -0.052 0.000 1.079 92 L CA 2.544 57.321 54.840 -0.104 0.000 0.758 92 L CB -1.420 40.572 42.059 -0.111 0.000 0.891 92 L HN 0.471 nan 8.230 nan 0.000 0.433 93 T N -1.452 113.070 114.554 -0.053 0.000 2.622 93 T HA -0.280 4.071 4.350 0.003 0.000 0.266 93 T C 1.637 176.358 174.700 0.036 0.000 1.047 93 T CA 1.951 64.043 62.100 -0.013 0.000 1.159 93 T CB -0.711 68.149 68.868 -0.014 0.000 0.863 93 T HN 0.512 nan 8.240 nan 0.000 0.422 94 Y N 1.897 122.144 120.300 -0.088 0.000 2.081 94 Y HA -0.153 4.399 4.550 0.002 0.000 0.280 94 Y C 2.111 177.994 175.900 -0.028 0.000 1.163 94 Y CA 1.269 59.329 58.100 -0.066 0.000 1.135 94 Y CB -0.610 37.784 38.460 -0.110 0.000 0.970 94 Y HN 0.122 nan 8.280 nan 0.000 0.498 95 L N -0.039 121.185 121.223 0.002 0.000 2.083 95 L HA -0.234 4.108 4.340 0.003 0.000 0.209 95 L C 2.421 179.307 176.870 0.026 0.000 1.083 95 L CA 1.732 56.550 54.840 -0.037 0.000 0.752 95 L CB -0.547 41.523 42.059 0.019 0.000 0.899 95 L HN 0.183 nan 8.230 nan 0.000 0.433 96 K N 0.046 120.449 120.400 0.005 0.000 2.296 96 K HA -0.027 4.295 4.320 0.003 0.000 0.200 96 K C 1.131 177.728 176.600 -0.006 0.000 1.048 96 K CA 0.303 56.590 56.287 -0.000 0.000 0.966 96 K CB 0.075 32.565 32.500 -0.016 0.000 0.754 96 K HN 0.342 nan 8.250 nan 0.000 0.466 97 S N 1.046 116.746 115.700 -0.001 0.000 2.566 97 S HA -0.092 4.380 4.470 0.003 0.000 0.280 97 S C -0.053 174.551 174.600 0.006 0.000 1.343 97 S CA -0.498 57.702 58.200 -0.001 0.000 1.036 97 S CB 0.912 64.106 63.200 -0.010 0.000 0.866 97 S HN 0.119 nan 8.310 nan 0.000 0.526 98 D N 1.506 121.879 120.400 -0.044 0.000 2.517 98 D HA 0.199 4.841 4.640 0.003 0.000 0.220 98 D C -0.033 176.207 176.300 -0.100 0.000 1.158 98 D CA -0.566 53.354 54.000 -0.133 0.000 0.992 98 D CB -0.476 40.261 40.800 -0.106 0.000 1.058 98 D HN 0.639 nan 8.370 nan 0.000 0.516 99 Y N 0.744 120.976 120.300 -0.113 0.000 2.881 99 Y HA 0.332 4.883 4.550 0.002 0.000 0.369 99 Y C 1.168 177.018 175.900 -0.083 0.000 1.066 99 Y CA -0.737 57.300 58.100 -0.105 0.000 1.616 99 Y CB -0.426 37.947 38.460 -0.145 0.000 1.436 99 Y HN -0.013 nan 8.280 nan 0.000 0.505 100 T N -0.853 113.562 114.554 -0.230 0.000 2.937 100 T HA -0.072 4.279 4.350 0.003 0.000 0.260 100 T C 1.319 175.963 174.700 -0.092 0.000 1.051 100 T CA 0.966 62.944 62.100 -0.205 0.000 1.141 100 T CB -0.011 68.736 68.868 -0.202 0.000 0.879 100 T HN 0.343 nan 8.240 nan 0.000 0.459 101 Q N 1.936 121.701 119.800 -0.057 0.000 2.296 101 Q HA 0.351 4.693 4.340 0.003 0.000 0.273 101 Q C -0.357 175.637 176.000 -0.010 0.000 0.900 101 Q CA -0.012 55.771 55.803 -0.034 0.000 0.993 101 Q CB -0.263 28.457 28.738 -0.031 0.000 1.132 101 Q HN 0.553 nan 8.270 nan 0.000 0.439 102 N N -0.151 118.553 118.700 0.006 0.000 2.776 102 N HA 0.293 5.034 4.740 0.003 0.000 0.319 102 N C -0.244 175.271 175.510 0.009 0.000 1.316 102 N CA -0.712 52.351 53.050 0.022 0.000 0.890 102 N CB 0.711 39.232 38.487 0.056 0.000 1.165 102 N HN -0.015 nan 8.380 nan 0.000 0.596 103 N N 0.239 118.948 118.700 0.015 0.000 2.458 103 N HA 0.348 5.089 4.740 0.003 0.000 0.271 103 N C -0.696 174.818 175.510 0.006 0.000 1.210 103 N CA -0.268 52.784 53.050 0.003 0.000 0.978 103 N CB 0.646 39.135 38.487 0.002 0.000 1.206 103 N HN 0.325 nan 8.380 nan 0.000 0.536 104 I N 0.723 121.289 120.570 -0.007 0.000 2.472 104 I HA 0.097 4.268 4.170 0.003 0.000 0.290 104 I C 0.835 176.993 176.117 0.068 0.000 1.016 104 I CA -0.289 61.011 61.300 -0.001 0.000 1.348 104 I CB 0.296 38.280 38.000 -0.027 0.000 1.417 104 I HN 0.323 nan 8.210 nan 0.000 0.521 105 H N 8.045 127.136 119.070 0.034 0.000 2.580 105 H HA 0.196 4.754 4.556 0.003 0.000 0.322 105 H C -1.643 173.743 175.328 0.097 0.000 1.082 105 H CA -1.550 54.535 56.048 0.062 0.000 1.383 105 H CB 1.870 31.672 29.762 0.067 0.000 1.450 105 H HN 0.317 nan 8.280 nan 0.000 0.505 106 P HA -0.212 nan 4.420 nan 0.000 0.217 106 P C 0.890 178.316 177.300 0.209 0.000 1.148 106 P CA 1.207 64.336 63.100 0.048 0.000 0.834 106 P CB 0.557 32.217 31.700 -0.067 0.000 0.783 107 N N -0.458 118.526 118.700 0.472 0.000 2.061 107 N HA -0.184 4.557 4.740 0.003 0.000 0.193 107 N C 1.448 177.080 175.510 0.203 0.000 1.030 107 N CA 0.906 54.138 53.050 0.304 0.000 0.856 107 N CB -1.343 37.283 38.487 0.233 0.000 1.023 107 N HN 0.070 nan 8.380 nan 0.000 0.424 108 F N 1.287 121.311 119.950 0.123 0.000 2.135 108 F HA -0.309 4.219 4.527 0.002 0.000 0.300 108 F C 1.915 177.736 175.800 0.035 0.000 1.074 108 F CA 1.198 59.240 58.000 0.069 0.000 1.262 108 F CB -0.507 38.537 39.000 0.073 0.000 1.013 108 F HN -0.137 nan 8.300 nan 0.000 0.489 109 V N 0.248 120.140 119.914 -0.036 0.000 2.216 109 V HA -0.271 3.850 4.120 0.003 0.000 0.243 109 V C 2.817 178.784 176.094 -0.212 0.000 1.044 109 V CA 2.160 64.348 62.300 -0.186 0.000 0.995 109 V CB -1.734 30.035 31.823 -0.089 0.000 0.633 109 V HN 0.502 nan 8.190 nan 0.000 0.446 110 G N -0.347 108.394 108.800 -0.099 0.000 2.469 110 G HA2 -0.299 3.662 3.960 0.003 0.000 0.219 110 G HA3 -0.299 3.662 3.960 0.003 0.000 0.219 110 G C 1.160 176.016 174.900 -0.073 0.000 1.150 110 G CA 1.348 46.407 45.100 -0.068 0.000 0.763 110 G HN 0.560 nan 8.290 nan 0.000 0.561 111 D N -0.105 120.241 120.400 -0.090 0.000 2.178 111 D HA -0.020 4.622 4.640 0.003 0.000 0.202 111 D C 2.305 178.523 176.300 -0.137 0.000 0.974 111 D CA 0.988 54.940 54.000 -0.079 0.000 0.841 111 D CB -0.019 40.759 40.800 -0.037 0.000 0.953 111 D HN 0.258 nan 8.370 nan 0.000 0.478 112 K N 0.276 120.477 120.400 -0.332 0.000 2.076 112 K HA 0.075 4.397 4.320 0.003 0.000 0.204 112 K C 1.776 178.398 176.600 0.037 0.000 1.051 112 K CA 0.844 56.949 56.287 -0.303 0.000 0.949 112 K CB -0.135 31.917 32.500 -0.747 0.000 0.726 112 K HN -0.087 nan 8.250 nan 0.000 0.443 113 S N 0.524 116.233 115.700 0.014 0.000 2.469 113 S HA -0.095 4.377 4.470 0.003 0.000 0.238 113 S C 1.632 176.355 174.600 0.206 0.000 0.998 113 S CA 1.142 59.460 58.200 0.197 0.000 0.957 113 S CB -0.177 63.039 63.200 0.027 0.000 0.764 113 S HN 0.224 nan 8.310 nan 0.000 0.514 114 K N 1.930 122.388 120.400 0.096 0.000 2.044 114 K HA 0.035 4.356 4.320 0.003 0.000 0.204 114 K C 2.118 178.767 176.600 0.082 0.000 1.049 114 K CA 1.159 57.492 56.287 0.077 0.000 0.945 114 K CB -0.274 32.245 32.500 0.032 0.000 0.724 114 K HN 0.397 nan 8.250 nan 0.000 0.440 115 E N -0.532 119.715 120.200 0.079 0.000 2.049 115 E HA -0.253 4.098 4.350 0.003 0.000 0.198 115 E C 1.878 178.515 176.600 0.062 0.000 1.007 115 E CA 1.611 58.048 56.400 0.062 0.000 0.809 115 E CB -0.327 29.414 29.700 0.069 0.000 0.749 115 E HN 0.342 nan 8.360 nan 0.000 0.450 116 F N 1.077 120.983 119.950 -0.073 0.000 2.202 116 F HA -0.168 4.361 4.527 0.003 0.000 0.301 116 F C 2.467 178.181 175.800 -0.143 0.000 1.082 116 F CA 1.698 59.582 58.000 -0.193 0.000 1.313 116 F CB -0.454 38.287 39.000 -0.431 0.000 1.024 116 F HN 0.013 nan 8.300 nan 0.000 0.495 117 S N 0.249 116.028 115.700 0.133 0.000 2.447 117 S HA -0.078 4.394 4.470 0.003 0.000 0.233 117 S C 1.690 176.240 174.600 -0.083 0.000 1.006 117 S CA 0.539 58.763 58.200 0.040 0.000 0.957 117 S CB -0.431 62.832 63.200 0.105 0.000 0.773 117 S HN 0.500 nan 8.310 nan 0.000 0.507 118 R N 0.570 121.017 120.500 -0.088 0.000 2.555 118 R HA 0.374 4.716 4.340 0.003 0.000 0.272 118 R C -0.178 176.035 176.300 -0.145 0.000 1.089 118 R CA -0.117 55.928 56.100 -0.091 0.000 1.126 118 R CB 0.061 30.332 30.300 -0.049 0.000 1.250 118 R HN 0.375 nan 8.270 nan 0.000 0.551 119 L N -1.592 119.480 121.223 -0.251 0.000 2.391 119 L HA 0.588 4.929 4.340 0.003 0.000 0.266 119 L C 0.737 177.452 176.870 -0.258 0.000 1.035 119 L CA -1.085 53.582 54.840 -0.288 0.000 0.877 119 L CB 1.195 42.974 42.059 -0.466 0.000 1.504 119 L HN 0.079 nan 8.230 nan 0.000 0.503 120 G N -0.744 107.913 108.800 -0.238 0.000 2.389 120 G HA2 0.246 4.207 3.960 0.003 0.000 0.328 120 G HA3 0.246 4.207 3.960 0.003 0.000 0.328 120 G C 0.252 175.030 174.900 -0.203 0.000 1.133 120 G CA -0.385 44.608 45.100 -0.178 0.000 0.891 120 G HN 0.667 nan 8.290 nan 0.000 0.485 121 K N 0.550 120.862 120.400 -0.146 0.000 2.107 121 K HA -0.231 4.090 4.320 0.003 0.000 0.211 121 K C 2.096 178.624 176.600 -0.120 0.000 1.049 121 K CA 2.313 58.526 56.287 -0.122 0.000 0.927 121 K CB 0.017 32.480 32.500 -0.061 0.000 0.714 121 K HN 0.582 nan 8.250 nan 0.000 0.452 122 E N 0.604 120.747 120.200 -0.095 0.000 2.007 122 E HA -0.179 4.172 4.350 0.003 0.000 0.194 122 E C 1.829 178.367 176.600 -0.103 0.000 0.999 122 E CA 1.869 58.225 56.400 -0.073 0.000 0.811 122 E CB -0.150 29.520 29.700 -0.050 0.000 0.762 122 E HN 0.343 nan 8.360 nan 0.000 0.450 123 E N 0.291 120.416 120.200 -0.124 0.000 2.219 123 E HA -0.207 4.145 4.350 0.003 0.000 0.198 123 E C 1.918 178.402 176.600 -0.193 0.000 0.998 123 E CA 1.165 57.482 56.400 -0.137 0.000 0.818 123 E CB -0.211 29.400 29.700 -0.149 0.000 0.741 123 E HN 0.289 nan 8.360 nan 0.000 0.477 124 M N -0.400 119.029 119.600 -0.284 0.000 2.091 124 M HA -0.143 4.338 4.480 0.003 0.000 0.259 124 M C 2.377 178.595 176.300 -0.138 0.000 1.076 124 M CA 1.598 56.678 55.300 -0.367 0.000 1.111 124 M CB -0.389 31.933 32.600 -0.463 0.000 1.291 124 M HN 0.150 nan 8.290 nan 0.000 0.417 125 M N 0.117 119.597 119.600 -0.199 0.000 2.089 125 M HA -0.244 4.237 4.480 0.003 0.000 0.257 125 M C 2.445 178.657 176.300 -0.146 0.000 1.071 125 M CA 2.004 57.112 55.300 -0.320 0.000 1.096 125 M CB -0.779 31.677 32.600 -0.241 0.000 1.330 125 M HN 0.443 nan 8.290 nan 0.000 0.403 126 A N 0.235 123.014 122.820 -0.069 0.000 1.884 126 A HA -0.287 4.034 4.320 0.003 0.000 0.219 126 A C 1.918 179.507 177.584 0.008 0.000 1.197 126 A CA 2.428 54.455 52.037 -0.017 0.000 0.637 126 A CB -0.921 18.065 19.000 -0.022 0.000 0.827 126 A HN 0.553 nan 8.150 nan 0.000 0.450 127 E N -0.240 119.968 120.200 0.013 0.000 2.051 127 E HA -0.183 4.168 4.350 0.003 0.000 0.192 127 E C 1.984 178.659 176.600 0.127 0.000 0.991 127 E CA 1.893 58.335 56.400 0.069 0.000 0.799 127 E CB -0.402 29.348 29.700 0.082 0.000 0.748 127 E HN 0.625 nan 8.360 nan 0.000 0.449 128 M N -0.031 119.650 119.600 0.135 0.000 2.267 128 M HA -0.154 4.328 4.480 0.003 0.000 0.263 128 M C 2.116 178.518 176.300 0.170 0.000 1.063 128 M CA 1.106 56.558 55.300 0.254 0.000 1.090 128 M CB -0.271 32.386 32.600 0.095 0.000 1.392 128 M HN 0.197 nan 8.290 nan 0.000 0.422 129 L N -0.573 120.706 121.223 0.094 0.000 1.988 129 L HA -0.214 4.127 4.340 0.003 0.000 0.207 129 L C 2.768 179.664 176.870 0.042 0.000 1.071 129 L CA 1.085 55.989 54.840 0.107 0.000 0.744 129 L CB -0.852 41.264 42.059 0.096 0.000 0.893 129 L HN 0.275 nan 8.230 nan 0.000 0.433 130 Q N 0.443 120.263 119.800 0.033 0.000 2.133 130 Q HA -0.240 4.102 4.340 0.003 0.000 0.208 130 Q C 2.203 178.175 176.000 -0.045 0.000 0.991 130 Q CA 1.786 57.594 55.803 0.008 0.000 0.867 130 Q CB -0.285 28.470 28.738 0.029 0.000 0.911 130 Q HN 0.480 nan 8.270 nan 0.000 0.417 131 R N -1.395 119.048 120.500 -0.095 0.000 2.317 131 R HA 0.124 4.466 4.340 0.003 0.000 0.208 131 R C 1.088 177.052 176.300 -0.560 0.000 0.914 131 R CA 0.536 56.437 56.100 -0.332 0.000 1.060 131 R CB 0.344 30.408 30.300 -0.393 0.000 1.015 131 R HN 0.377 nan 8.270 nan 0.000 0.498 132 G N 0.977 109.605 108.800 -0.287 0.000 2.143 132 G HA2 -0.281 3.681 3.960 0.003 0.000 0.248 132 G HA3 -0.281 3.681 3.960 0.003 0.000 0.248 132 G C 0.021 174.837 174.900 -0.140 0.000 0.991 132 G CA -0.130 44.860 45.100 -0.183 0.000 0.689 132 G HN 0.150 nan 8.290 nan 0.000 0.522 133 F N 0.877 120.903 119.950 0.127 0.000 2.440 133 F HA 0.553 5.081 4.527 0.002 0.000 0.323 133 F C 1.093 177.025 175.800 0.219 0.000 1.192 133 F CA -0.540 57.544 58.000 0.140 0.000 1.252 133 F CB 0.520 39.605 39.000 0.141 0.000 1.214 133 F HN 0.020 nan 8.300 nan 0.000 0.578 134 E N 0.305 120.757 120.200 0.421 0.000 2.221 134 E HA 0.439 4.791 4.350 0.003 0.000 0.268 134 E C -1.185 175.660 176.600 0.409 0.000 0.933 134 E CA -0.394 56.201 56.400 0.326 0.000 0.809 134 E CB 2.478 32.266 29.700 0.147 0.000 1.190 134 E HN 0.597 nan 8.360 nan 0.000 0.406 135 Y N -1.488 118.871 120.300 0.099 0.000 2.940 135 Y HA 0.479 5.031 4.550 0.003 0.000 0.310 135 Y C -1.433 174.504 175.900 0.062 0.000 1.629 135 Y CA -1.193 56.956 58.100 0.083 0.000 1.094 135 Y CB 0.887 39.408 38.460 0.103 0.000 2.429 135 Y HN 0.301 nan 8.280 nan 0.000 0.392 136 N N 0.197 118.916 118.700 0.032 0.000 2.452 136 N HA 0.154 4.895 4.740 0.003 0.000 0.277 136 N C -0.540 175.062 175.510 0.154 0.000 1.078 136 N CA -0.588 52.428 53.050 -0.056 0.000 0.947 136 N CB 2.254 40.738 38.487 -0.005 0.000 1.655 136 N HN 0.743 nan 8.380 nan 0.000 0.490 137 E N 0.617 120.873 120.200 0.094 0.000 2.160 137 E HA -0.158 4.193 4.350 0.003 0.000 0.195 137 E C 1.634 178.296 176.600 0.104 0.000 0.991 137 E CA 1.686 58.174 56.400 0.147 0.000 0.810 137 E CB 0.093 29.846 29.700 0.088 0.000 0.742 137 E HN 0.671 nan 8.360 nan 0.000 0.466 138 S N 0.299 116.042 115.700 0.071 0.000 2.447 138 S HA -0.094 4.378 4.470 0.003 0.000 0.233 138 S C 0.450 175.087 174.600 0.062 0.000 1.006 138 S CA 0.381 58.613 58.200 0.053 0.000 0.957 138 S CB -0.183 63.038 63.200 0.035 0.000 0.773 138 S HN 0.046 nan 8.310 nan 0.000 0.507 139 D N 2.905 123.358 120.400 0.088 0.000 2.458 139 D HA 0.125 4.766 4.640 0.003 0.000 0.243 139 D C 0.425 176.769 176.300 0.073 0.000 1.146 139 D CA 0.531 54.583 54.000 0.088 0.000 0.877 139 D CB 0.893 41.768 40.800 0.125 0.000 1.176 139 D HN 0.250 nan 8.370 nan 0.000 0.461 140 T N 0.609 115.195 114.554 0.054 0.000 2.855 140 T HA -0.017 4.335 4.350 0.003 0.000 0.314 140 T C 1.580 176.307 174.700 0.044 0.000 1.077 140 T CA -0.230 61.894 62.100 0.039 0.000 1.095 140 T CB 0.657 69.543 68.868 0.030 0.000 0.987 140 T HN 0.487 nan 8.240 nan 0.000 0.546 141 K N 1.885 122.301 120.400 0.026 0.000 2.063 141 K HA -0.126 4.196 4.320 0.003 0.000 0.208 141 K C 2.071 178.704 176.600 0.056 0.000 1.048 141 K CA 2.049 58.350 56.287 0.024 0.000 0.928 141 K CB -1.065 31.424 32.500 -0.019 0.000 0.713 141 K HN 0.562 nan 8.250 nan 0.000 0.442 142 T N 1.552 116.133 114.554 0.044 0.000 2.685 142 T HA -0.214 4.137 4.350 0.003 0.000 0.268 142 T C 1.897 176.636 174.700 0.066 0.000 1.034 142 T CA 2.106 64.237 62.100 0.052 0.000 1.149 142 T CB -0.264 68.625 68.868 0.034 0.000 0.860 142 T HN 0.445 nan 8.240 nan 0.000 0.449 143 Q N 0.032 119.870 119.800 0.064 0.000 2.172 143 Q HA 0.074 4.416 4.340 0.003 0.000 0.200 143 Q C 2.403 178.459 176.000 0.093 0.000 0.964 143 Q CA 0.878 56.722 55.803 0.067 0.000 0.855 143 Q CB -0.284 28.492 28.738 0.064 0.000 0.918 143 Q HN 0.476 nan 8.270 nan 0.000 0.444 144 L N 0.276 121.572 121.223 0.120 0.000 2.027 144 L HA -0.202 4.139 4.340 0.003 0.000 0.206 144 L C 2.193 179.202 176.870 0.231 0.000 1.074 144 L CA 0.645 55.587 54.840 0.171 0.000 0.745 144 L CB -0.510 41.648 42.059 0.166 0.000 0.898 144 L HN 0.252 nan 8.230 nan 0.000 0.433 145 I N 0.618 121.351 120.570 0.271 0.000 2.069 145 I HA -0.329 3.842 4.170 0.003 0.000 0.237 145 I C 2.908 179.101 176.117 0.128 0.000 1.053 145 I CA 1.891 63.377 61.300 0.309 0.000 1.311 145 I CB -1.853 36.281 38.000 0.222 0.000 1.030 145 I HN 0.216 nan 8.210 nan 0.000 0.398 146 A N 0.263 123.129 122.820 0.076 0.000 1.927 146 A HA -0.287 4.035 4.320 0.003 0.000 0.220 146 A C 2.668 180.233 177.584 -0.031 0.000 1.185 146 A CA 2.765 54.811 52.037 0.014 0.000 0.639 146 A CB -1.033 17.979 19.000 0.020 0.000 0.820 146 A HN 0.492 nan 8.150 nan 0.000 0.451 147 S N -1.744 113.953 115.700 -0.006 0.000 2.355 147 S HA -0.138 4.333 4.470 0.003 0.000 0.222 147 S C 1.766 176.259 174.600 -0.179 0.000 1.031 147 S CA 1.461 59.633 58.200 -0.047 0.000 0.993 147 S CB -0.540 62.679 63.200 0.031 0.000 0.859 147 S HN 0.626 nan 8.310 nan 0.000 0.453 148 F N 2.750 122.471 119.950 -0.382 0.000 2.120 148 F HA -0.128 4.401 4.527 0.003 0.000 0.300 148 F C 2.186 177.617 175.800 -0.615 0.000 1.095 148 F CA 2.324 59.903 58.000 -0.702 0.000 1.249 148 F CB -0.670 37.644 39.000 -1.144 0.000 0.995 148 F HN 0.218 nan 8.300 nan 0.000 0.480 149 K N 0.601 120.697 120.400 -0.508 0.000 1.991 149 K HA -0.290 4.032 4.320 0.003 0.000 0.212 149 K C 2.414 178.757 176.600 -0.428 0.000 1.049 149 K CA 2.055 58.053 56.287 -0.483 0.000 0.932 149 K CB -0.454 31.917 32.500 -0.215 0.000 0.717 149 K HN 0.331 nan 8.250 nan 0.000 0.441 150 K N 0.324 120.549 120.400 -0.292 0.000 2.097 150 K HA -0.188 4.134 4.320 0.003 0.000 0.206 150 K C 2.106 178.553 176.600 -0.255 0.000 1.049 150 K CA 1.669 57.828 56.287 -0.214 0.000 0.933 150 K CB 0.063 32.486 32.500 -0.129 0.000 0.717 150 K HN 0.316 nan 8.250 nan 0.000 0.442 151 Q N 0.226 119.792 119.800 -0.389 0.000 2.096 151 Q HA -0.120 4.222 4.340 0.003 0.000 0.197 151 Q C 2.186 177.925 176.000 -0.434 0.000 0.964 151 Q CA 0.930 56.504 55.803 -0.383 0.000 0.838 151 Q CB -0.108 28.328 28.738 -0.504 0.000 0.906 151 Q HN 0.248 nan 8.270 nan 0.000 0.444 152 L N 1.455 122.194 121.223 -0.807 0.000 2.012 152 L HA -0.217 4.125 4.340 0.003 0.000 0.210 152 L C 2.430 179.170 176.870 -0.218 0.000 1.073 152 L CA 1.812 56.332 54.840 -0.534 0.000 0.748 152 L CB -0.516 40.982 42.059 -0.935 0.000 0.891 152 L HN 0.081 nan 8.230 nan 0.000 0.431 153 R N -0.122 120.228 120.500 -0.251 0.000 2.097 153 R HA -0.266 4.076 4.340 0.003 0.000 0.236 153 R C 2.502 178.770 176.300 -0.053 0.000 1.135 153 R CA 2.348 58.375 56.100 -0.121 0.000 0.934 153 R CB -0.476 29.747 30.300 -0.127 0.000 0.846 153 R HN 0.436 nan 8.270 nan 0.000 0.431 154 K N 0.421 120.789 120.400 -0.053 0.000 2.063 154 K HA -0.127 4.195 4.320 0.003 0.000 0.208 154 K C 1.784 178.403 176.600 0.031 0.000 1.048 154 K CA 1.962 58.245 56.287 -0.006 0.000 0.928 154 K CB -0.182 32.319 32.500 0.001 0.000 0.713 154 K HN 0.361 nan 8.250 nan 0.000 0.442 155 S N 0.209 115.950 115.700 0.069 0.000 2.595 155 S HA -0.012 4.460 4.470 0.003 0.000 0.235 155 S C 1.453 176.101 174.600 0.081 0.000 0.974 155 S CA 0.378 58.647 58.200 0.114 0.000 0.942 155 S CB -0.045 63.308 63.200 0.254 0.000 0.766 155 S HN 0.340 nan 8.310 nan 0.000 0.536 156 L N -0.093 121.164 121.223 0.055 0.000 3.016 156 L HA 0.359 4.701 4.340 0.003 0.000 0.267 156 L C 0.868 177.755 176.870 0.029 0.000 1.182 156 L CA -0.406 54.465 54.840 0.051 0.000 0.997 156 L CB -0.055 42.050 42.059 0.078 0.000 1.354 156 L HN 0.214 nan 8.230 nan 0.000 0.569 157 K N 0.000 120.413 120.400 0.022 0.000 2.780 157 K HA 0.000 4.322 4.320 0.003 0.000 0.191 157 K CA 0.000 56.294 56.287 0.011 0.000 0.838 157 K CB 0.000 32.507 32.500 0.011 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543