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 1jj2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.820 174.900 -0.134 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 2 I N -1.684 118.773 120.570 -0.189 0.000 3.322 2 I HA 0.808 4.978 4.170 0.000 0.000 0.296 2 I C 0.101 176.075 176.117 -0.238 0.000 1.101 2 I CA -0.473 60.671 61.300 -0.260 0.000 1.166 2 I CB 1.423 39.165 38.000 -0.431 0.000 1.475 2 I HN 0.377 nan 8.210 nan 0.000 0.665 3 S N -0.002 115.554 115.700 -0.240 0.000 2.627 3 S HA 0.488 4.958 4.470 0.000 0.000 0.283 3 S C -1.162 173.312 174.600 -0.209 0.000 1.127 3 S CA -0.451 57.637 58.200 -0.186 0.000 0.863 3 S CB 1.228 64.389 63.200 -0.065 0.000 1.121 3 S HN 0.460 nan 8.310 nan 0.000 0.479 4 Y N 2.058 122.344 120.300 -0.024 0.000 2.632 4 Y HA 0.005 4.555 4.550 0.000 0.000 0.329 4 Y C 1.915 177.808 175.900 -0.012 0.000 1.174 4 Y CA 0.257 58.360 58.100 0.005 0.000 1.469 4 Y CB 0.334 38.801 38.460 0.011 0.000 1.242 4 Y HN 0.757 nan 8.280 nan 0.000 0.540 5 S N 0.477 116.252 115.700 0.124 0.000 2.593 5 S HA 0.221 4.691 4.470 0.000 0.000 0.217 5 S C 0.147 174.730 174.600 -0.028 0.000 0.966 5 S CA -0.214 58.019 58.200 0.054 0.000 0.914 5 S CB -0.150 63.114 63.200 0.107 0.000 0.776 5 S HN 0.268 nan 8.310 nan 0.000 0.523 6 V N 1.690 121.560 119.914 -0.073 0.000 2.823 6 V HA 0.385 4.505 4.120 0.000 0.000 0.312 6 V C -0.353 175.700 176.094 -0.067 0.000 1.072 6 V CA -1.095 61.105 62.300 -0.166 0.000 0.937 6 V CB 2.059 33.618 31.823 -0.440 0.000 1.013 6 V HN 0.314 nan 8.190 nan 0.000 0.430 7 E N 2.071 122.233 120.200 -0.064 0.000 2.366 7 E HA 0.605 4.955 4.350 0.000 0.000 0.266 7 E C -0.298 176.264 176.600 -0.064 0.000 1.051 7 E CA -0.226 56.145 56.400 -0.048 0.000 0.884 7 E CB 1.371 31.050 29.700 -0.036 0.000 1.006 7 E HN 0.822 nan 8.360 nan 0.000 0.417 8 A N 2.910 125.686 122.820 -0.073 0.000 2.402 8 A HA 0.152 4.472 4.320 0.000 0.000 0.291 8 A C -1.024 176.521 177.584 -0.065 0.000 1.051 8 A CA -0.818 51.168 52.037 -0.084 0.000 0.716 8 A CB 1.209 20.123 19.000 -0.143 0.000 1.223 8 A HN 0.607 nan 8.150 nan 0.000 0.425 9 D N 5.035 125.411 120.400 -0.040 0.000 2.346 9 D HA 0.124 4.764 4.640 0.000 0.000 0.260 9 D C -1.094 175.204 176.300 -0.004 0.000 1.252 9 D CA -1.340 52.650 54.000 -0.016 0.000 0.895 9 D CB 1.294 42.094 40.800 0.000 0.000 1.097 9 D HN 0.279 nan 8.370 nan 0.000 0.489 10 P HA -0.163 nan 4.420 nan 0.000 0.217 10 P C 0.597 177.962 177.300 0.109 0.000 1.148 10 P CA 0.926 64.044 63.100 0.031 0.000 0.828 10 P CB 0.493 32.205 31.700 0.019 0.000 0.783 11 D N -0.438 120.020 120.400 0.097 0.000 2.269 11 D HA -0.044 4.596 4.640 0.000 0.000 0.208 11 D C 1.370 177.828 176.300 0.262 0.000 0.963 11 D CA 1.610 55.690 54.000 0.134 0.000 0.864 11 D CB -0.175 40.662 40.800 0.061 0.000 0.936 11 D HN 0.358 nan 8.370 nan 0.000 0.505 12 T N -3.127 111.554 114.554 0.212 0.000 3.337 12 T HA 0.269 4.619 4.350 0.000 0.000 0.299 12 T C 0.221 174.909 174.700 -0.019 0.000 0.998 12 T CA -0.477 61.758 62.100 0.225 0.000 0.948 12 T CB 0.684 69.621 68.868 0.115 0.000 1.170 12 T HN -0.273 nan 8.240 nan 0.000 0.508 13 T N 1.648 116.147 114.554 -0.092 0.000 2.916 13 T HA 0.772 5.122 4.350 0.000 0.000 0.305 13 T C -1.456 173.053 174.700 -0.319 0.000 1.119 13 T CA -0.459 61.499 62.100 -0.237 0.000 1.008 13 T CB 1.807 70.602 68.868 -0.122 0.000 1.129 13 T HN 0.532 nan 8.240 nan 0.000 0.480 14 A N 2.937 125.557 122.820 -0.333 0.000 2.386 14 A HA 0.864 5.184 4.320 0.000 0.000 0.311 14 A C -0.791 176.703 177.584 -0.150 0.000 1.068 14 A CA -0.759 51.135 52.037 -0.239 0.000 0.743 14 A CB 1.238 20.065 19.000 -0.290 0.000 1.258 14 A HN 0.731 nan 8.150 nan 0.000 0.429 15 K N 0.086 120.420 120.400 -0.110 0.000 2.352 15 K HA 0.896 5.216 4.320 0.000 0.000 0.240 15 K C -0.681 175.956 176.600 0.060 0.000 1.017 15 K CA -0.590 55.650 56.287 -0.078 0.000 0.851 15 K CB 2.604 34.905 32.500 -0.332 0.000 1.261 15 K HN 1.131 nan 8.250 nan 0.000 0.451 16 A N 1.284 124.218 122.820 0.191 0.000 2.597 16 A HA 0.712 5.032 4.320 0.000 0.000 0.292 16 A C -1.671 176.001 177.584 0.146 0.000 1.057 16 A CA -0.743 51.382 52.037 0.146 0.000 0.674 16 A CB 1.382 20.418 19.000 0.060 0.000 1.278 16 A HN 0.586 nan 8.150 nan 0.000 0.416 17 M N 1.040 120.666 119.600 0.044 0.000 2.520 17 M HA 0.490 4.970 4.480 0.000 0.000 0.280 17 M C -1.666 174.590 176.300 -0.073 0.000 1.232 17 M CA -0.299 54.970 55.300 -0.051 0.000 0.892 17 M CB 2.340 34.868 32.600 -0.120 0.000 1.728 17 M HN 0.608 nan 8.290 nan 0.000 0.475 18 L N 1.909 123.067 121.223 -0.109 0.000 2.334 18 L HA 0.681 5.021 4.340 0.000 0.000 0.273 18 L C -0.543 176.277 176.870 -0.084 0.000 1.013 18 L CA -1.058 53.722 54.840 -0.100 0.000 0.816 18 L CB 1.662 43.633 42.059 -0.147 0.000 1.278 18 L HN 0.547 nan 8.230 nan 0.000 0.431 19 R N 1.883 122.346 120.500 -0.062 0.000 2.534 19 R HA 0.264 4.604 4.340 0.000 0.000 0.301 19 R C -0.480 175.794 176.300 -0.043 0.000 0.961 19 R CA -0.737 55.329 56.100 -0.057 0.000 0.871 19 R CB 1.613 31.881 30.300 -0.052 0.000 1.170 19 R HN 0.647 nan 8.270 nan 0.000 0.446 20 E N 1.598 121.771 120.200 -0.045 0.000 2.199 20 E HA -0.245 4.105 4.350 0.000 0.000 0.208 20 E C -0.374 176.212 176.600 -0.024 0.000 1.310 20 E CA 0.681 57.058 56.400 -0.038 0.000 0.709 20 E CB -0.460 29.218 29.700 -0.036 0.000 1.127 20 E HN 0.176 nan 8.360 nan 0.000 0.354 21 R N 0.991 121.482 120.500 -0.016 0.000 2.438 21 R HA 0.123 4.463 4.340 0.000 0.000 0.287 21 R C 0.510 176.816 176.300 0.010 0.000 1.077 21 R CA 0.097 56.198 56.100 0.002 0.000 1.034 21 R CB 0.422 30.730 30.300 0.013 0.000 0.993 21 R HN 0.328 nan 8.270 nan 0.000 0.459 22 Q N 4.122 123.930 119.800 0.012 0.000 2.566 22 Q HA 0.269 4.609 4.340 0.000 0.000 0.221 22 Q C 0.085 176.099 176.000 0.024 0.000 1.195 22 Q CA 0.044 55.853 55.803 0.009 0.000 0.967 22 Q CB 0.337 29.079 28.738 0.008 0.000 1.337 22 Q HN 0.481 nan 8.270 nan 0.000 0.553 23 M N -2.076 117.543 119.600 0.032 0.000 2.813 23 M HA 0.483 4.963 4.480 0.000 0.000 0.270 23 M C -0.625 175.687 176.300 0.020 0.000 1.267 23 M CA -1.102 54.227 55.300 0.048 0.000 0.822 23 M CB 1.719 34.380 32.600 0.103 0.000 1.671 23 M HN 0.046 nan 8.290 nan 0.000 0.468 24 S N 0.591 116.271 115.700 -0.033 0.000 2.498 24 S HA 0.138 4.608 4.470 0.000 0.000 0.281 24 S C 0.306 174.886 174.600 -0.034 0.000 1.265 24 S CA -0.382 57.710 58.200 -0.179 0.000 1.071 24 S CB -0.072 62.718 63.200 -0.684 0.000 0.894 24 S HN 0.643 nan 8.310 nan 0.000 0.491 25 F N 5.662 125.506 119.950 -0.177 0.000 2.259 25 F HA 0.123 4.650 4.527 0.000 0.000 0.298 25 F C 1.778 177.480 175.800 -0.163 0.000 1.088 25 F CA 1.376 59.302 58.000 -0.123 0.000 1.358 25 F CB -0.259 38.665 39.000 -0.127 0.000 1.040 25 F HN 0.662 nan 8.300 nan 0.000 0.505 26 K N -0.753 119.401 120.400 -0.411 0.000 2.103 26 K HA -0.132 4.188 4.320 0.000 0.000 0.204 26 K C 1.926 178.306 176.600 -0.365 0.000 1.052 26 K CA 1.677 57.615 56.287 -0.581 0.000 0.945 26 K CB -0.480 31.578 32.500 -0.737 0.000 0.722 26 K HN 0.467 nan 8.250 nan 0.000 0.443 27 H N -0.408 118.462 119.070 -0.333 0.000 2.423 27 H HA 0.000 4.556 4.556 0.000 0.000 0.297 27 H C 2.071 177.263 175.328 -0.225 0.000 1.075 27 H CA 0.592 56.468 56.048 -0.286 0.000 1.342 27 H CB 0.333 30.046 29.762 -0.081 0.000 1.395 27 H HN 0.087 nan 8.280 nan 0.000 0.530 28 S N 0.522 116.204 115.700 -0.030 0.000 2.368 28 S HA -0.099 4.371 4.470 0.000 0.000 0.224 28 S C 1.884 176.428 174.600 -0.093 0.000 1.029 28 S CA 0.954 59.178 58.200 0.040 0.000 0.988 28 S CB 0.049 63.400 63.200 0.252 0.000 0.838 28 S HN 0.401 nan 8.310 nan 0.000 0.462 29 K N 1.666 121.897 120.400 -0.280 0.000 2.057 29 K HA -0.002 4.318 4.320 0.000 0.000 0.207 29 K C 2.409 178.880 176.600 -0.215 0.000 1.049 29 K CA 1.221 57.337 56.287 -0.286 0.000 0.931 29 K CB -0.338 31.924 32.500 -0.397 0.000 0.714 29 K HN 0.315 nan 8.250 nan 0.000 0.440 30 A N 1.651 124.331 122.820 -0.233 0.000 1.877 30 A HA -0.156 4.164 4.320 0.000 0.000 0.216 30 A C 2.179 179.677 177.584 -0.143 0.000 1.186 30 A CA 1.357 53.284 52.037 -0.183 0.000 0.620 30 A CB -0.628 18.238 19.000 -0.225 0.000 0.822 30 A HN 0.172 nan 8.150 nan 0.000 0.443 31 I N -0.374 120.068 120.570 -0.214 0.000 2.179 31 I HA -0.270 3.900 4.170 0.000 0.000 0.242 31 I C 3.025 178.964 176.117 -0.298 0.000 1.088 31 I CA 1.035 62.142 61.300 -0.320 0.000 1.357 31 I CB -0.443 37.114 38.000 -0.738 0.000 1.051 31 I HN 0.367 nan 8.210 nan 0.000 0.409 32 A N 0.943 123.624 122.820 -0.233 0.000 1.865 32 A HA -0.289 4.031 4.320 0.000 0.000 0.217 32 A C 2.442 179.982 177.584 -0.074 0.000 1.191 32 A CA 2.102 54.130 52.037 -0.016 0.000 0.623 32 A CB -0.818 18.234 19.000 0.087 0.000 0.826 32 A HN 0.377 nan 8.150 nan 0.000 0.444 33 R N -0.429 120.006 120.500 -0.109 0.000 2.119 33 R HA -0.260 4.080 4.340 0.000 0.000 0.246 33 R C 2.098 178.322 176.300 -0.127 0.000 1.146 33 R CA 2.211 58.239 56.100 -0.118 0.000 0.962 33 R CB -0.256 29.958 30.300 -0.144 0.000 0.863 33 R HN 0.562 nan 8.270 nan 0.000 0.442 34 E N 0.748 120.864 120.200 -0.141 0.000 2.107 34 E HA -0.118 4.232 4.350 0.000 0.000 0.191 34 E C 1.878 178.324 176.600 -0.256 0.000 0.982 34 E CA 1.512 57.797 56.400 -0.192 0.000 0.809 34 E CB -0.165 29.434 29.700 -0.168 0.000 0.756 34 E HN 0.664 nan 8.360 nan 0.000 0.459 35 I N -1.878 118.578 120.570 -0.189 0.000 3.419 35 I HA 0.126 4.296 4.170 0.000 0.000 0.286 35 I C 1.012 177.079 176.117 -0.084 0.000 1.268 35 I CA -0.190 61.017 61.300 -0.155 0.000 1.414 35 I CB -0.210 37.766 38.000 -0.041 0.000 1.074 35 I HN -0.149 nan 8.210 nan 0.000 0.457 36 K N 2.168 122.528 120.400 -0.067 0.000 2.485 36 K HA 0.163 4.483 4.320 0.000 0.000 0.277 36 K C 1.214 177.786 176.600 -0.046 0.000 0.990 36 K CA 1.300 57.563 56.287 -0.039 0.000 0.994 36 K CB 0.247 32.726 32.500 -0.036 0.000 0.906 36 K HN 0.504 nan 8.250 nan 0.000 0.488 37 G N 2.496 111.282 108.800 -0.024 0.000 2.225 37 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 37 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 37 G C -0.054 174.828 174.900 -0.031 0.000 0.988 37 G CA 0.484 45.569 45.100 -0.026 0.000 0.625 37 G HN 0.608 nan 8.290 nan 0.000 0.527 38 K N 0.473 120.849 120.400 -0.040 0.000 2.102 38 K HA 0.526 4.846 4.320 0.000 0.000 0.244 38 K C 0.322 176.915 176.600 -0.010 0.000 1.021 38 K CA -0.128 56.137 56.287 -0.036 0.000 0.913 38 K CB 0.594 33.059 32.500 -0.059 0.000 1.062 38 K HN 0.065 nan 8.250 nan 0.000 0.485 39 T N 0.813 115.366 114.554 -0.001 0.000 2.910 39 T HA 0.141 4.491 4.350 0.000 0.000 0.293 39 T C 1.300 176.013 174.700 0.022 0.000 1.015 39 T CA -0.061 62.045 62.100 0.010 0.000 1.094 39 T CB 1.382 70.258 68.868 0.014 0.000 0.968 39 T HN 0.667 nan 8.240 nan 0.000 0.521 40 A N 3.414 126.248 122.820 0.023 0.000 1.884 40 A HA -0.065 4.255 4.320 0.000 0.000 0.219 40 A C 2.447 180.059 177.584 0.048 0.000 1.197 40 A CA 2.367 54.426 52.037 0.036 0.000 0.637 40 A CB -1.419 17.597 19.000 0.027 0.000 0.827 40 A HN 0.938 nan 8.150 nan 0.000 0.450 41 G N -0.742 108.084 108.800 0.042 0.000 2.422 41 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 41 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 41 G C 1.415 176.348 174.900 0.056 0.000 1.146 41 G CA 1.034 46.162 45.100 0.047 0.000 0.769 41 G HN 0.698 nan 8.290 nan 0.000 0.547 42 E N 0.644 120.874 120.200 0.050 0.000 2.051 42 E HA -0.040 4.310 4.350 0.000 0.000 0.192 42 E C 2.962 179.619 176.600 0.095 0.000 0.991 42 E CA 0.750 57.185 56.400 0.058 0.000 0.799 42 E CB -0.230 29.488 29.700 0.029 0.000 0.748 42 E HN 0.398 nan 8.360 nan 0.000 0.449 43 A N 1.210 124.081 122.820 0.084 0.000 1.883 43 A HA -0.187 4.133 4.320 0.000 0.000 0.217 43 A C 2.563 180.248 177.584 0.168 0.000 1.186 43 A CA 1.518 53.632 52.037 0.128 0.000 0.624 43 A CB -0.875 18.187 19.000 0.102 0.000 0.822 43 A HN 0.125 nan 8.150 nan 0.000 0.444 44 V N 0.702 120.687 119.914 0.118 0.000 2.287 44 V HA -0.275 3.845 4.120 0.000 0.000 0.248 44 V C 2.221 178.370 176.094 0.092 0.000 1.053 44 V CA 2.349 64.710 62.300 0.101 0.000 1.027 44 V CB -0.860 31.008 31.823 0.074 0.000 0.646 44 V HN 0.521 nan 8.190 nan 0.000 0.447 45 D N -1.167 119.289 120.400 0.093 0.000 2.117 45 D HA -0.203 4.437 4.640 0.000 0.000 0.197 45 D C 1.940 178.294 176.300 0.091 0.000 0.987 45 D CA 1.638 55.685 54.000 0.078 0.000 0.829 45 D CB -0.275 40.571 40.800 0.076 0.000 0.961 45 D HN 0.585 nan 8.370 nan 0.000 0.460 46 Y N 1.659 121.970 120.300 0.018 0.000 2.097 46 Y HA -0.171 4.379 4.550 0.000 0.000 0.282 46 Y C 2.257 178.166 175.900 0.015 0.000 1.152 46 Y CA 1.398 59.506 58.100 0.013 0.000 1.136 46 Y CB -0.543 37.919 38.460 0.003 0.000 0.975 46 Y HN -0.107 nan 8.280 nan 0.000 0.498 47 L N 0.086 121.288 121.223 -0.035 0.000 2.191 47 L HA -0.190 4.150 4.340 0.000 0.000 0.212 47 L C 2.239 179.047 176.870 -0.104 0.000 1.103 47 L CA 1.559 56.330 54.840 -0.116 0.000 0.769 47 L CB -0.544 41.544 42.059 0.049 0.000 0.908 47 L HN 0.340 nan 8.230 nan 0.000 0.438 48 E N 0.232 120.401 120.200 -0.051 0.000 2.152 48 E HA -0.141 4.209 4.350 0.000 0.000 0.192 48 E C 2.298 178.858 176.600 -0.068 0.000 0.983 48 E CA 0.966 57.344 56.400 -0.036 0.000 0.818 48 E CB -0.054 29.643 29.700 -0.005 0.000 0.758 48 E HN 0.500 nan 8.360 nan 0.000 0.467 49 A N 0.997 123.753 122.820 -0.107 0.000 1.968 49 A HA -0.072 4.248 4.320 0.000 0.000 0.217 49 A C 2.455 179.964 177.584 -0.125 0.000 1.169 49 A CA 0.662 52.635 52.037 -0.106 0.000 0.638 49 A CB -0.370 18.569 19.000 -0.102 0.000 0.812 49 A HN 0.078 nan 8.150 nan 0.000 0.446 50 V N 0.411 120.192 119.914 -0.220 0.000 2.295 50 V HA -0.264 3.856 4.120 0.000 0.000 0.246 50 V C 2.411 178.488 176.094 -0.028 0.000 1.049 50 V CA 2.068 64.287 62.300 -0.136 0.000 1.024 50 V CB -0.660 30.998 31.823 -0.275 0.000 0.648 50 V HN 0.580 nan 8.190 nan 0.000 0.447 51 I N 0.084 120.619 120.570 -0.058 0.000 2.264 51 I HA -0.229 3.941 4.170 0.000 0.000 0.248 51 I C 2.545 178.628 176.117 -0.057 0.000 1.111 51 I CA 1.629 62.909 61.300 -0.033 0.000 1.382 51 I CB -0.310 37.677 38.000 -0.021 0.000 1.060 51 I HN 0.341 nan 8.210 nan 0.000 0.418 52 E N 1.031 121.190 120.200 -0.069 0.000 2.274 52 E HA -0.066 4.284 4.350 0.000 0.000 0.194 52 E C 1.504 178.017 176.600 -0.144 0.000 0.996 52 E CA 0.999 57.349 56.400 -0.084 0.000 0.840 52 E CB -0.087 29.575 29.700 -0.064 0.000 0.772 52 E HN 0.449 nan 8.360 nan 0.000 0.491 53 G N 0.131 108.823 108.800 -0.180 0.000 2.157 53 G HA2 -0.220 3.740 3.960 0.000 0.000 0.239 53 G HA3 -0.220 3.740 3.960 0.000 0.000 0.239 53 G C 0.495 175.234 174.900 -0.268 0.000 0.982 53 G CA 0.403 45.245 45.100 -0.430 0.000 0.650 53 G HN 0.368 nan 8.290 nan 0.000 0.527 54 D N -0.493 119.862 120.400 -0.074 0.000 2.360 54 D HA 0.172 4.812 4.640 0.000 0.000 0.210 54 D C 0.902 177.245 176.300 0.072 0.000 1.047 54 D CA 0.764 54.760 54.000 -0.007 0.000 0.854 54 D CB 0.654 41.441 40.800 -0.021 0.000 0.936 54 D HN 0.463 nan 8.370 nan 0.000 0.514 55 Q N 1.057 120.920 119.800 0.105 0.000 2.275 55 Q HA 0.294 4.634 4.340 0.000 0.000 0.266 55 Q C -2.806 173.210 176.000 0.026 0.000 1.002 55 Q CA -1.916 53.915 55.803 0.048 0.000 0.761 55 Q CB 3.176 31.842 28.738 -0.120 0.000 1.255 55 Q HN -0.119 nan 8.270 nan 0.000 0.446 56 P HA 0.211 nan 4.420 nan 0.000 0.284 56 P C -0.857 176.331 177.300 -0.186 0.000 1.258 56 P CA -0.427 62.425 63.100 -0.414 0.000 0.824 56 P CB 1.453 32.892 31.700 -0.435 0.000 1.038 57 V N 4.859 124.622 119.914 -0.252 0.000 2.350 57 V HA 0.227 4.347 4.120 0.000 0.000 0.276 57 V C -2.073 174.023 176.094 0.003 0.000 1.028 57 V CA -2.047 60.257 62.300 0.006 0.000 0.860 57 V CB 0.974 32.848 31.823 0.085 0.000 0.990 57 V HN 0.525 nan 8.190 nan 0.000 0.453 58 P HA 0.091 nan 4.420 nan 0.000 0.267 58 P C -0.605 176.885 177.300 0.318 0.000 1.209 58 P CA 0.406 63.592 63.100 0.144 0.000 0.763 58 P CB 0.050 31.785 31.700 0.058 0.000 0.816 59 F N 3.518 123.513 119.950 0.075 0.000 2.309 59 F HA 0.221 4.748 4.527 0.000 0.000 0.366 59 F C 1.454 177.311 175.800 0.096 0.000 1.104 59 F CA -0.555 57.480 58.000 0.058 0.000 1.179 59 F CB 0.854 39.919 39.000 0.108 0.000 1.437 59 F HN 0.258 nan 8.300 nan 0.000 0.528 60 K N 1.507 121.845 120.400 -0.103 0.000 2.262 60 K HA -0.076 4.244 4.320 0.000 0.000 0.200 60 K C 1.543 177.999 176.600 -0.240 0.000 1.049 60 K CA 0.540 56.519 56.287 -0.514 0.000 0.979 60 K CB 0.337 32.265 32.500 -0.954 0.000 0.773 60 K HN 0.565 nan 8.250 nan 0.000 0.474 61 Q N -0.178 119.476 119.800 -0.244 0.000 2.481 61 Q HA 0.019 4.359 4.340 0.000 0.000 0.219 61 Q C 0.212 175.978 176.000 -0.391 0.000 0.920 61 Q CA 0.183 55.769 55.803 -0.361 0.000 0.915 61 Q CB 0.743 29.131 28.738 -0.582 0.000 1.057 61 Q HN 0.275 nan 8.270 nan 0.000 0.581 62 H N 2.030 121.059 119.070 -0.068 0.000 2.652 62 H HA 0.160 4.716 4.556 0.000 0.000 0.233 62 H C -0.476 174.907 175.328 0.092 0.000 1.762 62 H CA -0.043 55.976 56.048 -0.047 0.000 1.285 62 H CB -0.004 29.651 29.762 -0.178 0.000 1.668 62 H HN 0.431 nan 8.280 nan 0.000 0.550 63 N N -0.487 118.351 118.700 0.230 0.000 2.200 63 N HA -0.068 4.672 4.740 0.000 0.000 0.224 63 N C -0.144 175.493 175.510 0.212 0.000 1.179 63 N CA -0.404 52.829 53.050 0.305 0.000 0.877 63 N CB 0.078 38.783 38.487 0.363 0.000 1.072 63 N HN 0.041 nan 8.380 nan 0.000 0.519 64 S N -0.341 115.458 115.700 0.165 0.000 2.515 64 S HA 0.439 4.909 4.470 0.000 0.000 0.285 64 S C 1.414 176.075 174.600 0.101 0.000 1.265 64 S CA 0.051 58.320 58.200 0.115 0.000 1.079 64 S CB 0.201 63.456 63.200 0.092 0.000 0.877 64 S HN 0.700 nan 8.310 nan 0.000 0.493 65 G N 1.642 110.484 108.800 0.070 0.000 2.184 65 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 65 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 65 G C 0.059 174.986 174.900 0.045 0.000 0.975 65 G CA -0.050 45.076 45.100 0.044 0.000 0.642 65 G HN 1.086 nan 8.290 nan 0.000 0.536 66 V N 1.504 121.467 119.914 0.081 0.000 2.508 66 V HA 0.563 4.683 4.120 0.000 0.000 0.281 66 V C 1.485 177.593 176.094 0.024 0.000 1.041 66 V CA 0.075 62.418 62.300 0.072 0.000 1.016 66 V CB 1.048 32.955 31.823 0.140 0.000 0.984 66 V HN 0.711 nan 8.190 nan 0.000 0.478 67 G N 3.212 112.002 108.800 -0.017 0.000 2.491 67 G HA2 0.205 4.165 3.960 0.000 0.000 0.242 67 G HA3 0.205 4.165 3.960 0.000 0.000 0.242 67 G C -0.174 174.744 174.900 0.029 0.000 1.266 67 G CA -0.320 44.749 45.100 -0.051 0.000 0.844 67 G HN 0.841 nan 8.290 nan 0.000 0.571 68 H N 0.716 119.734 119.070 -0.086 0.000 2.771 68 H HA 0.211 4.767 4.556 0.000 0.000 0.364 68 H C -0.048 175.229 175.328 -0.085 0.000 1.133 68 H CA -0.149 55.834 56.048 -0.107 0.000 1.423 68 H CB 0.908 30.603 29.762 -0.112 0.000 1.425 68 H HN 0.118 nan 8.280 nan 0.000 0.606 69 K N 1.311 121.725 120.400 0.024 0.000 2.426 69 K HA 0.088 4.408 4.320 0.000 0.000 0.254 69 K C 0.707 177.300 176.600 -0.011 0.000 0.936 69 K CA -0.388 55.893 56.287 -0.009 0.000 0.801 69 K CB 2.044 34.497 32.500 -0.078 0.000 1.139 69 K HN 0.731 nan 8.250 nan 0.000 0.424 70 S N 2.041 117.746 115.700 0.008 0.000 2.399 70 S HA -0.145 4.325 4.470 0.000 0.000 0.231 70 S C 1.252 175.855 174.600 0.004 0.000 1.022 70 S CA 1.013 59.214 58.200 0.003 0.000 0.983 70 S CB -0.055 63.152 63.200 0.012 0.000 0.803 70 S HN 0.559 nan 8.310 nan 0.000 0.480 71 K N 0.800 121.209 120.400 0.014 0.000 2.504 71 K HA 0.187 4.507 4.320 0.000 0.000 0.195 71 K C -0.209 176.404 176.600 0.022 0.000 1.036 71 K CA 0.099 56.400 56.287 0.023 0.000 0.984 71 K CB -0.070 32.454 32.500 0.041 0.000 0.788 71 K HN 0.244 nan 8.250 nan 0.000 0.488 72 V N 2.572 122.491 119.914 0.008 0.000 2.470 72 V HA -0.017 4.103 4.120 0.000 0.000 0.276 72 V C -0.243 175.872 176.094 0.035 0.000 1.040 72 V CA -0.276 62.043 62.300 0.032 0.000 1.008 72 V CB 0.884 32.734 31.823 0.045 0.000 0.990 72 V HN 0.119 nan 8.190 nan 0.000 0.477 73 D N 3.673 124.103 120.400 0.050 0.000 2.233 73 D HA 0.552 5.192 4.640 0.000 0.000 0.240 73 D C 0.896 177.240 176.300 0.072 0.000 1.074 73 D CA 0.807 54.832 54.000 0.042 0.000 0.838 73 D CB 1.308 42.123 40.800 0.026 0.000 1.124 73 D HN 0.795 nan 8.370 nan 0.000 0.475 74 G N 3.351 112.191 108.800 0.067 0.000 2.162 74 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 74 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 74 G C -0.156 174.888 174.900 0.240 0.000 0.976 74 G CA 0.317 45.479 45.100 0.103 0.000 0.655 74 G HN 0.497 nan 8.290 nan 0.000 0.533 75 W N -0.712 120.541 121.300 -0.079 0.000 2.923 75 W HA 0.407 5.067 4.660 0.000 0.000 0.373 75 W C -0.300 176.127 176.519 -0.154 0.000 1.205 75 W CA 0.349 57.634 57.345 -0.099 0.000 1.180 75 W CB 0.558 29.974 29.460 -0.072 0.000 1.477 75 W HN 0.103 nan 8.180 nan 0.000 0.581 76 D N 0.833 120.672 120.400 -0.936 0.000 2.932 76 D HA 0.245 4.885 4.640 0.000 0.000 0.294 76 D C 0.563 176.592 176.300 -0.452 0.000 1.119 76 D CA 0.285 53.799 54.000 -0.809 0.000 0.980 76 D CB -0.639 39.295 40.800 -1.443 0.000 1.361 76 D HN 0.325 nan 8.370 nan 0.000 0.466 77 A N 0.009 122.605 122.820 -0.372 0.000 2.440 77 A HA 0.639 4.959 4.320 0.000 0.000 0.251 77 A C 0.535 178.169 177.584 0.082 0.000 1.089 77 A CA 0.430 52.484 52.037 0.030 0.000 0.779 77 A CB 0.242 19.355 19.000 0.188 0.000 1.022 77 A HN 0.509 nan 8.150 nan 0.000 0.492 78 G N 1.042 109.744 108.800 -0.164 0.000 2.673 78 G HA2 0.613 4.573 3.960 0.000 0.000 0.292 78 G HA3 0.613 4.573 3.960 0.000 0.000 0.292 78 G C -0.943 173.476 174.900 -0.802 0.000 1.450 78 G CA -0.701 44.135 45.100 -0.440 0.000 0.837 78 G HN 0.822 nan 8.290 nan 0.000 0.505 79 R N -1.400 118.386 120.500 -1.191 0.000 2.870 79 R HA 0.472 4.812 4.340 0.000 0.000 0.262 79 R C -1.431 174.281 176.300 -0.979 0.000 1.112 79 R CA -0.884 54.566 56.100 -1.084 0.000 0.976 79 R CB 1.634 31.294 30.300 -1.067 0.000 1.261 79 R HN 0.512 nan 8.270 nan 0.000 0.453 80 Y N 0.103 120.242 120.300 -0.269 0.000 2.562 80 Y HA 0.306 4.856 4.550 0.000 0.000 0.363 80 Y C -2.130 173.683 175.900 -0.145 0.000 0.991 80 Y CA -2.207 55.785 58.100 -0.179 0.000 1.121 80 Y CB 0.616 38.992 38.460 -0.140 0.000 1.159 80 Y HN 0.213 nan 8.280 nan 0.000 0.651 81 P HA -0.017 nan 4.420 nan 0.000 0.258 81 P C 0.647 177.953 177.300 0.010 0.000 1.563 81 P CA 0.327 63.363 63.100 -0.105 0.000 1.241 81 P CB 0.212 31.791 31.700 -0.203 0.000 1.811 82 E N 2.649 122.875 120.200 0.043 0.000 2.106 82 E HA -0.224 4.126 4.350 0.000 0.000 0.192 82 E C 1.659 178.305 176.600 0.076 0.000 0.984 82 E CA 0.877 57.306 56.400 0.048 0.000 0.806 82 E CB -0.240 29.483 29.700 0.038 0.000 0.750 82 E HN 0.222 nan 8.360 nan 0.000 0.458 83 K N 0.771 121.233 120.400 0.105 0.000 1.985 83 K HA -0.121 4.199 4.320 0.000 0.000 0.210 83 K C 2.314 179.007 176.600 0.155 0.000 1.047 83 K CA 1.408 57.767 56.287 0.121 0.000 0.932 83 K CB -0.388 32.189 32.500 0.129 0.000 0.716 83 K HN 0.210 nan 8.250 nan 0.000 0.439 84 A N 0.604 123.540 122.820 0.194 0.000 1.940 84 A HA -0.160 4.160 4.320 0.000 0.000 0.219 84 A C 2.168 179.923 177.584 0.286 0.000 1.176 84 A CA 2.168 54.361 52.037 0.260 0.000 0.631 84 A CB -0.649 18.495 19.000 0.240 0.000 0.814 84 A HN 0.384 nan 8.150 nan 0.000 0.446 85 S N -0.437 115.341 115.700 0.130 0.000 2.382 85 S HA -0.140 4.330 4.470 0.000 0.000 0.228 85 S C 1.932 176.635 174.600 0.172 0.000 1.027 85 S CA 1.596 59.855 58.200 0.097 0.000 0.991 85 S CB -0.200 63.009 63.200 0.015 0.000 0.823 85 S HN 0.648 nan 8.310 nan 0.000 0.469 86 K N 1.259 121.743 120.400 0.141 0.000 2.097 86 K HA 0.045 4.365 4.320 0.000 0.000 0.205 86 K C 2.353 179.039 176.600 0.142 0.000 1.050 86 K CA 1.089 57.447 56.287 0.118 0.000 0.938 86 K CB -0.267 32.284 32.500 0.085 0.000 0.718 86 K HN 0.323 nan 8.250 nan 0.000 0.442 87 A N 0.601 123.530 122.820 0.181 0.000 1.969 87 A HA -0.117 4.203 4.320 0.000 0.000 0.218 87 A C 1.812 179.465 177.584 0.114 0.000 1.169 87 A CA 1.159 53.276 52.037 0.132 0.000 0.635 87 A CB -0.535 18.544 19.000 0.130 0.000 0.810 87 A HN 0.167 nan 8.150 nan 0.000 0.445 88 F N -0.145 119.834 119.950 0.047 0.000 2.259 88 F HA 0.010 4.537 4.527 0.000 0.000 0.298 88 F C 2.030 177.857 175.800 0.045 0.000 1.088 88 F CA 0.836 58.865 58.000 0.048 0.000 1.358 88 F CB -0.350 38.685 39.000 0.057 0.000 1.040 88 F HN 0.092 nan 8.300 nan 0.000 0.505 89 L N -0.467 120.886 121.223 0.218 0.000 2.083 89 L HA -0.228 4.112 4.340 0.000 0.000 0.209 89 L C 1.920 178.839 176.870 0.082 0.000 1.083 89 L CA 1.201 56.120 54.840 0.133 0.000 0.752 89 L CB -0.572 41.549 42.059 0.104 0.000 0.899 89 L HN 0.029 nan 8.230 nan 0.000 0.433 90 D N -0.199 120.239 120.400 0.064 0.000 2.144 90 D HA -0.174 4.466 4.640 0.000 0.000 0.200 90 D C 1.977 178.282 176.300 0.008 0.000 0.978 90 D CA 0.887 54.905 54.000 0.030 0.000 0.833 90 D CB -0.081 40.729 40.800 0.018 0.000 0.961 90 D HN 0.098 nan 8.370 nan 0.000 0.470 91 L N 0.188 121.400 121.223 -0.018 0.000 2.046 91 L HA -0.072 4.268 4.340 0.000 0.000 0.208 91 L C 1.956 178.825 176.870 -0.002 0.000 1.077 91 L CA 1.451 56.260 54.840 -0.052 0.000 0.747 91 L CB -0.424 41.531 42.059 -0.174 0.000 0.896 91 L HN 0.025 nan 8.230 nan 0.000 0.432 92 L N -0.667 120.577 121.223 0.036 0.000 2.109 92 L HA -0.155 4.185 4.340 0.000 0.000 0.207 92 L C 2.561 179.456 176.870 0.041 0.000 1.086 92 L CA 1.427 56.298 54.840 0.051 0.000 0.760 92 L CB -0.565 41.545 42.059 0.084 0.000 0.910 92 L HN 0.418 nan 8.230 nan 0.000 0.437 93 E N 0.459 120.683 120.200 0.040 0.000 2.110 93 E HA -0.284 4.066 4.350 0.000 0.000 0.193 93 E C 1.883 178.499 176.600 0.028 0.000 0.988 93 E CA 1.638 58.059 56.400 0.035 0.000 0.804 93 E CB 0.052 29.771 29.700 0.032 0.000 0.745 93 E HN 0.420 nan 8.360 nan 0.000 0.458 94 N N 0.103 118.816 118.700 0.021 0.000 2.080 94 N HA -0.124 4.616 4.740 0.000 0.000 0.189 94 N C 1.694 177.219 175.510 0.024 0.000 1.036 94 N CA 1.894 54.955 53.050 0.018 0.000 0.846 94 N CB -0.298 38.195 38.487 0.011 0.000 1.015 94 N HN 0.230 nan 8.380 nan 0.000 0.423 95 A N 0.258 123.092 122.820 0.023 0.000 1.859 95 A HA -0.139 4.181 4.320 0.000 0.000 0.217 95 A C 2.411 180.006 177.584 0.018 0.000 1.198 95 A CA 2.024 54.072 52.037 0.018 0.000 0.629 95 A CB -1.234 17.774 19.000 0.014 0.000 0.830 95 A HN 0.196 nan 8.150 nan 0.000 0.446 96 V N -0.041 119.887 119.914 0.024 0.000 2.469 96 V HA -0.222 3.898 4.120 0.000 0.000 0.251 96 V C 2.712 178.838 176.094 0.053 0.000 1.064 96 V CA 2.033 64.353 62.300 0.033 0.000 1.066 96 V CB -1.389 30.456 31.823 0.038 0.000 0.667 96 V HN 0.671 nan 8.190 nan 0.000 0.461 97 G N -0.372 108.458 108.800 0.050 0.000 2.403 97 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 97 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 97 G C 1.370 176.323 174.900 0.088 0.000 1.154 97 G CA 0.894 46.029 45.100 0.059 0.000 0.784 97 G HN 0.616 nan 8.290 nan 0.000 0.538 98 N N 0.909 119.655 118.700 0.077 0.000 2.120 98 N HA -0.041 4.699 4.740 0.000 0.000 0.188 98 N C 2.598 178.206 175.510 0.163 0.000 1.024 98 N CA 0.794 53.910 53.050 0.109 0.000 0.852 98 N CB -0.156 38.372 38.487 0.068 0.000 1.003 98 N HN 0.328 nan 8.380 nan 0.000 0.424 99 A N 1.700 124.587 122.820 0.112 0.000 1.892 99 A HA -0.221 4.099 4.320 0.000 0.000 0.218 99 A C 1.724 179.494 177.584 0.311 0.000 1.188 99 A CA 1.765 53.895 52.037 0.155 0.000 0.631 99 A CB -0.456 18.552 19.000 0.013 0.000 0.822 99 A HN 0.177 nan 8.150 nan 0.000 0.447 100 D N -1.515 119.006 120.400 0.202 0.000 2.117 100 D HA -0.141 4.499 4.640 0.000 0.000 0.197 100 D C 1.640 178.046 176.300 0.177 0.000 0.987 100 D CA 1.653 55.758 54.000 0.175 0.000 0.829 100 D CB -0.530 40.346 40.800 0.126 0.000 0.961 100 D HN 0.695 nan 8.370 nan 0.000 0.460 101 H N 0.518 119.641 119.070 0.088 0.000 2.561 101 H HA 0.043 4.599 4.556 0.000 0.000 0.278 101 H C 1.194 176.560 175.328 0.063 0.000 1.014 101 H CA 1.047 57.132 56.048 0.062 0.000 1.211 101 H CB 0.129 29.923 29.762 0.053 0.000 1.365 101 H HN 0.122 nan 8.280 nan 0.000 0.594 102 Q N -1.521 118.337 119.800 0.098 0.000 2.217 102 Q HA 0.221 4.561 4.340 0.000 0.000 0.217 102 Q C 1.039 176.926 176.000 -0.187 0.000 0.844 102 Q CA 0.275 56.085 55.803 0.012 0.000 0.957 102 Q CB 1.263 30.177 28.738 0.293 0.000 1.127 102 Q HN 0.608 nan 8.270 nan 0.000 0.503 103 G N 0.380 109.115 108.800 -0.109 0.000 2.194 103 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 103 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 103 G C -0.026 174.770 174.900 -0.174 0.000 0.987 103 G CA -0.291 44.693 45.100 -0.193 0.000 0.635 103 G HN 0.233 nan 8.290 nan 0.000 0.520 104 F N 1.035 120.985 119.950 -0.001 0.000 2.368 104 F HA 0.573 5.101 4.527 0.000 0.000 0.308 104 F C 0.823 176.630 175.800 0.011 0.000 1.198 104 F CA -0.328 57.675 58.000 0.005 0.000 1.130 104 F CB 0.411 39.415 39.000 0.007 0.000 1.300 104 F HN -0.032 nan 8.300 nan 0.000 0.537 105 D N 0.202 120.750 120.400 0.246 0.000 2.485 105 D HA 0.241 4.881 4.640 0.000 0.000 0.221 105 D C 1.114 177.483 176.300 0.116 0.000 1.112 105 D CA -0.071 54.010 54.000 0.135 0.000 0.911 105 D CB 0.669 41.526 40.800 0.095 0.000 1.019 105 D HN 0.559 nan 8.370 nan 0.000 0.516 106 G N 3.105 111.969 108.800 0.107 0.000 2.672 106 G HA2 -0.363 3.597 3.960 0.000 0.000 0.218 106 G HA3 -0.363 3.597 3.960 0.000 0.000 0.218 106 G C 1.192 176.114 174.900 0.038 0.000 1.238 106 G CA 0.879 46.016 45.100 0.061 0.000 0.791 106 G HN 0.601 nan 8.290 nan 0.000 0.606 107 E N 0.684 120.910 120.200 0.044 0.000 2.147 107 E HA -0.164 4.186 4.350 0.000 0.000 0.199 107 E C 2.739 179.358 176.600 0.032 0.000 1.005 107 E CA 0.960 57.383 56.400 0.038 0.000 0.810 107 E CB -0.265 29.459 29.700 0.040 0.000 0.736 107 E HN 0.462 nan 8.360 nan 0.000 0.460 108 A N 0.631 123.472 122.820 0.036 0.000 2.206 108 A HA 0.029 4.349 4.320 0.000 0.000 0.211 108 A C 1.194 178.791 177.584 0.021 0.000 1.158 108 A CA 0.111 52.167 52.037 0.031 0.000 0.761 108 A CB -0.227 18.796 19.000 0.039 0.000 0.801 108 A HN 0.111 nan 8.150 nan 0.000 0.473 109 M N 0.673 120.279 119.600 0.009 0.000 2.243 109 M HA 0.117 4.597 4.480 0.000 0.000 0.341 109 M C -0.059 176.232 176.300 -0.015 0.000 1.130 109 M CA 0.294 55.583 55.300 -0.018 0.000 1.162 109 M CB 0.810 33.366 32.600 -0.072 0.000 1.497 109 M HN 0.144 nan 8.290 nan 0.000 0.456 110 T N 3.555 118.097 114.554 -0.018 0.000 2.897 110 T HA 0.376 4.726 4.350 0.000 0.000 0.294 110 T C 0.191 174.885 174.700 -0.010 0.000 1.004 110 T CA -0.421 61.673 62.100 -0.010 0.000 1.106 110 T CB 0.309 69.173 68.868 -0.007 0.000 0.949 110 T HN 0.430 nan 8.240 nan 0.000 0.520 111 I N 3.696 124.267 120.570 0.002 0.000 2.311 111 I HA 0.126 4.296 4.170 0.000 0.000 0.297 111 I C 1.669 177.802 176.117 0.026 0.000 1.131 111 I CA -0.089 61.219 61.300 0.015 0.000 1.289 111 I CB 0.430 38.442 38.000 0.020 0.000 1.446 111 I HN 0.698 nan 8.210 nan 0.000 0.524 112 K N 5.392 125.815 120.400 0.038 0.000 2.062 112 K HA -0.071 4.249 4.320 0.000 0.000 0.205 112 K C 0.601 177.286 176.600 0.142 0.000 1.051 112 K CA 1.183 57.508 56.287 0.062 0.000 0.941 112 K CB 0.307 32.834 32.500 0.045 0.000 0.719 112 K HN 0.570 nan 8.250 nan 0.000 0.440 113 H N -0.681 118.404 119.070 0.026 0.000 2.856 113 H HA 0.354 4.910 4.556 0.000 0.000 0.355 113 H C -2.120 173.254 175.328 0.076 0.000 1.079 113 H CA -0.737 55.342 56.048 0.051 0.000 1.240 113 H CB 2.062 31.863 29.762 0.065 0.000 1.701 113 H HN -0.032 nan 8.280 nan 0.000 0.527 114 V N 3.969 123.630 119.914 -0.421 0.000 2.752 114 V HA 0.777 4.897 4.120 0.000 0.000 0.302 114 V C -1.739 174.167 176.094 -0.313 0.000 1.133 114 V CA 0.205 62.350 62.300 -0.258 0.000 0.919 114 V CB 1.324 33.137 31.823 -0.017 0.000 1.026 114 V HN 1.014 nan 8.190 nan 0.000 0.429 115 A N 5.010 127.708 122.820 -0.204 0.000 2.577 115 A HA 0.970 5.290 4.320 0.000 0.000 0.297 115 A C -0.681 176.896 177.584 -0.011 0.000 1.060 115 A CA -0.014 51.949 52.037 -0.124 0.000 0.697 115 A CB 1.631 20.539 19.000 -0.154 0.000 1.281 115 A HN 2.174 nan 8.150 nan 0.000 0.402 116 A N 1.302 124.105 122.820 -0.029 0.000 2.312 116 A HA 0.847 5.167 4.320 0.000 0.000 0.328 116 A C -0.690 176.933 177.584 0.065 0.000 1.158 116 A CA -0.327 51.791 52.037 0.135 0.000 0.821 116 A CB 0.459 19.606 19.000 0.246 0.000 1.170 116 A HN 1.020 nan 8.150 nan 0.000 0.490 117 H N 0.107 119.337 119.070 0.266 0.000 2.759 117 H HA 0.410 4.966 4.556 0.000 0.000 0.354 117 H C -0.601 174.546 175.328 -0.301 0.000 1.074 117 H CA -0.603 55.490 56.048 0.075 0.000 1.226 117 H CB 1.594 31.352 29.762 -0.007 0.000 1.648 117 H HN 0.675 nan 8.280 nan 0.000 0.529 118 K N 2.536 122.456 120.400 -0.799 0.000 2.316 118 K HA 0.205 4.525 4.320 0.000 0.000 0.289 118 K C -0.114 176.271 176.600 -0.359 0.000 1.070 118 K CA -0.126 55.639 56.287 -0.871 0.000 0.928 118 K CB 0.412 32.152 32.500 -1.266 0.000 1.039 118 K HN 0.452 nan 8.250 nan 0.000 0.480 119 V N 3.094 122.872 119.914 -0.226 0.000 3.647 119 V HA 0.268 4.388 4.120 0.000 0.000 0.279 119 V C 0.780 176.801 176.094 -0.123 0.000 1.314 119 V CA 0.598 62.814 62.300 -0.140 0.000 1.125 119 V CB -0.061 31.700 31.823 -0.103 0.000 0.907 119 V HN 1.047 nan 8.190 nan 0.000 0.434 120 G N -0.092 108.623 108.800 -0.142 0.000 2.343 120 G HA2 0.304 4.264 3.960 0.000 0.000 0.289 120 G HA3 0.304 4.264 3.960 0.000 0.000 0.289 120 G C -1.733 173.108 174.900 -0.099 0.000 1.295 120 G CA -0.717 44.320 45.100 -0.105 0.000 0.869 120 G HN 0.110 nan 8.290 nan 0.000 0.522 121 E N -0.151 120.007 120.200 -0.070 0.000 2.275 121 E HA 0.337 4.687 4.350 0.000 0.000 0.270 121 E C -0.817 175.762 176.600 -0.035 0.000 0.882 121 E CA -0.669 55.697 56.400 -0.057 0.000 0.758 121 E CB 2.704 32.371 29.700 -0.054 0.000 1.195 121 E HN 0.538 nan 8.360 nan 0.000 0.419 122 Q N 3.236 123.021 119.800 -0.026 0.000 2.323 122 Q HA 0.079 4.419 4.340 0.000 0.000 0.257 122 Q C -0.623 175.379 176.000 0.005 0.000 1.022 122 Q CA -0.082 55.716 55.803 -0.008 0.000 0.919 122 Q CB 0.636 29.374 28.738 -0.000 0.000 1.220 122 Q HN 0.432 nan 8.270 nan 0.000 0.427 123 Q N 1.969 121.776 119.800 0.011 0.000 2.352 123 Q HA 0.441 4.781 4.340 0.000 0.000 0.260 123 Q C -0.246 175.787 176.000 0.055 0.000 0.976 123 Q CA 0.102 55.921 55.803 0.027 0.000 0.881 123 Q CB 1.332 30.082 28.738 0.020 0.000 1.235 123 Q HN 0.776 nan 8.270 nan 0.000 0.419 124 G N 1.234 110.089 108.800 0.091 0.000 2.672 124 G HA2 0.638 4.598 3.960 0.000 0.000 0.292 124 G HA3 0.638 4.598 3.960 0.000 0.000 0.292 124 G C -1.550 173.446 174.900 0.160 0.000 1.375 124 G CA -0.605 44.580 45.100 0.140 0.000 0.890 124 G HN 0.365 nan 8.290 nan 0.000 0.476 125 R N -0.301 120.273 120.500 0.123 0.000 2.561 125 R HA 0.623 4.963 4.340 0.000 0.000 0.297 125 R C -0.957 175.344 176.300 0.002 0.000 0.969 125 R CA -0.892 55.258 56.100 0.083 0.000 0.879 125 R CB 1.743 32.064 30.300 0.035 0.000 1.178 125 R HN 0.478 nan 8.270 nan 0.000 0.445 126 K N 4.582 124.970 120.400 -0.021 0.000 2.394 126 K HA 0.537 4.857 4.320 0.000 0.000 0.260 126 K C -2.646 173.864 176.600 -0.149 0.000 0.967 126 K CA -2.230 53.913 56.287 -0.240 0.000 0.855 126 K CB 1.519 33.718 32.500 -0.503 0.000 1.101 126 K HN 0.276 nan 8.250 nan 0.000 0.433 127 P HA 0.119 nan 4.420 nan 0.000 0.265 127 P C -0.743 176.500 177.300 -0.095 0.000 1.193 127 P CA -0.109 62.932 63.100 -0.097 0.000 0.765 127 P CB 0.652 32.295 31.700 -0.096 0.000 0.823 128 R N 1.688 122.157 120.500 -0.052 0.000 2.960 128 R HA 0.759 5.099 4.340 0.000 0.000 0.249 128 R C -0.167 176.118 176.300 -0.026 0.000 1.192 128 R CA -1.165 54.913 56.100 -0.036 0.000 1.035 128 R CB 1.020 31.315 30.300 -0.009 0.000 1.234 128 R HN 0.440 nan 8.270 nan 0.000 0.493 129 A N 0.916 123.726 122.820 -0.016 0.000 2.386 129 A HA 0.357 4.677 4.320 0.000 0.000 0.246 129 A C 0.472 178.052 177.584 -0.007 0.000 1.089 129 A CA -0.048 51.982 52.037 -0.012 0.000 0.790 129 A CB 0.033 19.029 19.000 -0.006 0.000 1.042 129 A HN 0.788 nan 8.150 nan 0.000 0.497 130 M N -0.976 118.620 119.600 -0.006 0.000 2.921 130 M HA -0.182 4.298 4.480 0.000 0.000 0.206 130 M C 0.940 177.238 176.300 -0.004 0.000 0.574 130 M CA 1.407 56.705 55.300 -0.004 0.000 0.746 130 M CB -2.766 29.834 32.600 0.000 0.000 2.693 130 M HN 2.488 nan 8.290 nan 0.000 0.439 131 G N 0.735 109.531 108.800 -0.008 0.000 2.176 131 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 131 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 131 G C 0.063 174.959 174.900 -0.007 0.000 1.024 131 G CA 0.790 45.885 45.100 -0.009 0.000 0.755 131 G HN 0.859 nan 8.290 nan 0.000 0.507 132 R N -0.273 120.224 120.500 -0.007 0.000 2.807 132 R HA 0.830 5.170 4.340 0.000 0.000 0.276 132 R C -0.324 175.973 176.300 -0.005 0.000 0.979 132 R CA -0.007 56.092 56.100 -0.002 0.000 0.928 132 R CB 1.677 31.979 30.300 0.004 0.000 1.191 132 R HN 0.818 nan 8.270 nan 0.000 0.471 133 A N 1.326 124.147 122.820 0.001 0.000 2.384 133 A HA 0.684 5.004 4.320 0.000 0.000 0.312 133 A C -0.992 176.607 177.584 0.025 0.000 1.113 133 A CA -0.528 51.510 52.037 0.002 0.000 0.779 133 A CB 1.705 20.703 19.000 -0.004 0.000 1.307 133 A HN 0.889 nan 8.150 nan 0.000 0.436 134 S N -0.090 115.639 115.700 0.048 0.000 2.661 134 S HA 0.821 5.291 4.470 0.000 0.000 0.285 134 S C -0.002 174.676 174.600 0.130 0.000 1.138 134 S CA -0.163 58.086 58.200 0.082 0.000 0.855 134 S CB 1.154 64.411 63.200 0.096 0.000 1.136 134 S HN 2.176 nan 8.310 nan 0.000 0.484 135 A N 1.054 123.951 122.820 0.127 0.000 2.520 135 A HA 0.441 4.761 4.320 0.000 0.000 0.235 135 A C -0.357 177.393 177.584 0.278 0.000 1.065 135 A CA -0.222 51.905 52.037 0.149 0.000 0.764 135 A CB -0.097 18.950 19.000 0.079 0.000 1.002 135 A HN 1.039 nan 8.150 nan 0.000 0.502 136 W N 3.789 125.087 121.300 -0.004 0.000 1.896 136 W HA 0.201 4.861 4.660 0.000 0.000 0.302 136 W C -1.397 175.118 176.519 -0.006 0.000 1.016 136 W CA -0.758 56.585 57.345 -0.003 0.000 1.200 136 W CB 0.711 30.170 29.460 -0.001 0.000 1.226 136 W HN 0.847 nan 8.180 nan 0.000 0.308 137 N N 1.281 119.947 118.700 -0.056 0.000 2.485 137 N HA 0.507 5.248 4.740 0.000 0.000 0.280 137 N C -0.734 174.709 175.510 -0.112 0.000 1.205 137 N CA -0.373 52.648 53.050 -0.049 0.000 0.959 137 N CB 1.723 40.189 38.487 -0.035 0.000 1.206 137 N HN -0.060 nan 8.380 nan 0.000 0.545 138 S N 0.796 116.458 115.700 -0.063 0.000 2.605 138 S HA 0.509 4.979 4.470 0.000 0.000 0.308 138 S C -2.665 171.898 174.600 -0.062 0.000 1.113 138 S CA -1.073 57.087 58.200 -0.067 0.000 1.049 138 S CB 2.045 65.226 63.200 -0.031 0.000 1.001 138 S HN 0.326 nan 8.310 nan 0.000 0.480 139 P HA 0.220 nan 4.420 nan 0.000 0.271 139 P C -0.922 176.343 177.300 -0.057 0.000 1.218 139 P CA -0.321 62.735 63.100 -0.073 0.000 0.780 139 P CB 0.382 32.051 31.700 -0.052 0.000 0.901 140 Q N 0.702 120.453 119.800 -0.081 0.000 2.333 140 Q HA 0.528 4.868 4.340 0.000 0.000 0.268 140 Q C -1.215 174.736 176.000 -0.082 0.000 1.007 140 Q CA -0.837 54.928 55.803 -0.063 0.000 0.810 140 Q CB 1.957 30.657 28.738 -0.063 0.000 1.264 140 Q HN 0.163 nan 8.270 nan 0.000 0.452 141 V N 2.342 122.237 119.914 -0.030 0.000 2.540 141 V HA 0.361 4.481 4.120 0.000 0.000 0.302 141 V C -0.722 175.372 176.094 0.000 0.000 1.035 141 V CA -0.794 61.507 62.300 0.001 0.000 0.873 141 V CB 2.071 33.967 31.823 0.122 0.000 0.992 141 V HN 0.697 nan 8.190 nan 0.000 0.428 142 D N 1.937 122.342 120.400 0.009 0.000 2.228 142 D HA 0.729 5.369 4.640 0.000 0.000 0.247 142 D C -0.935 175.393 176.300 0.046 0.000 0.995 142 D CA -0.008 53.984 54.000 -0.014 0.000 0.903 142 D CB 2.217 42.984 40.800 -0.055 0.000 1.205 142 D HN 0.420 nan 8.370 nan 0.000 0.459 143 V N 1.052 120.947 119.914 -0.030 0.000 2.817 143 V HA 0.390 4.510 4.120 0.000 0.000 0.303 143 V C -1.641 174.406 176.094 -0.079 0.000 1.151 143 V CA -0.657 61.626 62.300 -0.028 0.000 0.929 143 V CB 1.881 33.593 31.823 -0.186 0.000 1.030 143 V HN 0.644 nan 8.190 nan 0.000 0.427 144 E N 6.032 126.221 120.200 -0.019 0.000 2.202 144 E HA 0.763 5.113 4.350 0.000 0.000 0.272 144 E C -1.371 175.264 176.600 0.059 0.000 0.951 144 E CA -0.998 55.402 56.400 0.000 0.000 0.813 144 E CB 2.784 32.499 29.700 0.025 0.000 1.151 144 E HN 0.521 nan 8.360 nan 0.000 0.398 145 L N 2.583 123.906 121.223 0.166 0.000 2.464 145 L HA 0.514 4.854 4.340 0.000 0.000 0.266 145 L C -1.865 175.105 176.870 0.167 0.000 0.965 145 L CA -0.611 54.300 54.840 0.118 0.000 0.833 145 L CB 1.794 43.882 42.059 0.049 0.000 1.296 145 L HN 0.746 nan 8.230 nan 0.000 0.405 146 I N 6.012 126.662 120.570 0.134 0.000 2.410 146 I HA 0.388 4.558 4.170 0.000 0.000 0.286 146 I C -0.725 175.397 176.117 0.009 0.000 1.009 146 I CA -0.506 60.831 61.300 0.062 0.000 1.111 146 I CB 1.632 39.687 38.000 0.092 0.000 1.262 146 I HN 0.466 nan 8.210 nan 0.000 0.443 147 L N 6.128 127.317 121.223 -0.058 0.000 2.357 147 L HA 0.536 4.876 4.340 0.000 0.000 0.273 147 L C -0.010 176.773 176.870 -0.145 0.000 1.080 147 L CA -0.242 54.544 54.840 -0.092 0.000 0.803 147 L CB 1.422 43.405 42.059 -0.126 0.000 1.174 147 L HN 0.609 nan 8.230 nan 0.000 0.443 148 E N 1.713 121.844 120.200 -0.115 0.000 2.331 148 E HA 0.246 4.596 4.350 0.000 0.000 0.275 148 E C -1.231 175.321 176.600 -0.079 0.000 0.895 148 E CA -0.728 55.605 56.400 -0.112 0.000 0.753 148 E CB 1.779 31.448 29.700 -0.053 0.000 1.216 148 E HN 0.528 nan 8.360 nan 0.000 0.434 149 E N 3.469 123.636 120.200 -0.056 0.000 2.414 149 E HA 0.091 4.441 4.350 0.000 0.000 0.263 149 E C -1.992 174.621 176.600 0.021 0.000 1.000 149 E CA -1.162 55.251 56.400 0.021 0.000 0.914 149 E CB 0.317 30.084 29.700 0.112 0.000 0.948 149 E HN 0.339 nan 8.360 nan 0.000 0.444 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.112 63.100 0.020 0.000 0.800 150 P CB 0.000 31.713 31.700 0.022 0.000 0.726