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 1c6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.800 176.300 -0.833 0.000 1.140 1 M CA 0.000 54.776 55.300 -0.874 0.000 0.988 1 M CB 0.000 31.647 32.600 -1.589 0.000 1.302 2 N N 1.603 119.865 118.700 -0.730 0.000 3.106 2 N HA 0.457 5.196 4.740 -0.001 0.000 0.253 2 N C -0.132 175.212 175.510 -0.276 0.000 1.506 2 N CA -0.617 52.232 53.050 -0.335 0.000 0.876 2 N CB 0.239 38.689 38.487 -0.063 0.000 1.452 2 N HN 0.587 nan 8.380 nan 0.000 0.542 3 I N -0.205 120.314 120.570 -0.085 0.000 2.194 3 I HA -0.063 4.106 4.170 -0.001 0.000 0.246 3 I C 1.194 177.131 176.117 -0.300 0.000 1.093 3 I CA 1.525 62.712 61.300 -0.190 0.000 1.355 3 I CB -0.540 37.317 38.000 -0.238 0.000 1.046 3 I HN 0.603 nan 8.210 nan 0.000 0.413 4 F N 0.999 120.878 119.950 -0.118 0.000 2.075 4 F HA -0.180 4.346 4.527 -0.001 0.000 0.297 4 F C 2.554 178.403 175.800 0.082 0.000 1.113 4 F CA 2.002 59.987 58.000 -0.024 0.000 1.218 4 F CB -0.830 38.137 39.000 -0.055 0.000 0.984 4 F HN 0.113 nan 8.300 nan 0.000 0.472 5 E N -0.246 120.022 120.200 0.113 0.000 2.110 5 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 5 E C 2.205 178.752 176.600 -0.087 0.000 0.988 5 E CA 1.167 57.565 56.400 -0.004 0.000 0.804 5 E CB -0.267 29.352 29.700 -0.135 0.000 0.745 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.581 120.051 119.600 -0.217 0.000 2.086 6 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 6 M C 2.040 178.270 176.300 -0.116 0.000 1.067 6 M CA 1.531 56.639 55.300 -0.320 0.000 1.116 6 M CB 0.039 32.384 32.600 -0.425 0.000 1.348 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.348 120.827 121.223 -0.080 0.000 2.217 7 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 7 L C 2.555 179.373 176.870 -0.088 0.000 1.107 7 L CA 0.762 55.546 54.840 -0.093 0.000 0.783 7 L CB -0.541 41.386 42.059 -0.220 0.000 0.919 7 L HN 0.320 nan 8.230 nan 0.000 0.442 8 R N 0.900 121.382 120.500 -0.029 0.000 2.120 8 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 8 R C 1.939 178.207 176.300 -0.053 0.000 1.123 8 R CA 1.622 57.646 56.100 -0.126 0.000 0.975 8 R CB -0.464 29.816 30.300 -0.033 0.000 0.866 8 R HN 0.294 nan 8.270 nan 0.000 0.446 9 I N 0.185 120.765 120.570 0.017 0.000 2.286 9 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 9 I C 1.354 177.516 176.117 0.075 0.000 1.104 9 I CA 1.349 62.688 61.300 0.065 0.000 1.397 9 I CB -0.226 37.875 38.000 0.169 0.000 1.072 9 I HN 0.157 nan 8.210 nan 0.000 0.417 10 D N 0.406 120.874 120.400 0.113 0.000 2.224 10 D HA -0.115 4.524 4.640 -0.001 0.000 0.205 10 D C 1.985 178.329 176.300 0.074 0.000 0.965 10 D CA 0.992 55.062 54.000 0.116 0.000 0.852 10 D CB 0.022 40.926 40.800 0.172 0.000 0.947 10 D HN 0.327 nan 8.370 nan 0.000 0.494 11 E N -0.088 120.130 120.200 0.030 0.000 2.389 11 E HA 0.224 4.574 4.350 -0.001 0.000 0.199 11 E C 1.350 177.954 176.600 0.007 0.000 0.978 11 E CA 0.417 56.849 56.400 0.054 0.000 0.912 11 E CB 0.859 30.590 29.700 0.053 0.000 0.907 11 E HN 0.174 nan 8.360 nan 0.000 0.494 12 G N 1.658 110.429 108.800 -0.047 0.000 2.741 12 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.222 12 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.222 12 G C -0.972 173.870 174.900 -0.098 0.000 1.364 12 G CA -0.124 44.930 45.100 -0.077 0.000 0.866 12 G HN 0.183 nan 8.290 nan 0.000 0.555 13 L N -0.262 120.901 121.223 -0.099 0.000 2.482 13 L HA 0.862 5.201 4.340 -0.001 0.000 0.269 13 L C -0.291 176.534 176.870 -0.075 0.000 0.967 13 L CA -0.762 54.035 54.840 -0.072 0.000 0.851 13 L CB 1.744 43.763 42.059 -0.065 0.000 1.242 13 L HN 0.809 nan 8.230 nan 0.000 0.404 14 R N 5.322 125.801 120.500 -0.034 0.000 2.502 14 R HA 0.500 4.839 4.340 -0.001 0.000 0.300 14 R C 0.139 176.499 176.300 0.100 0.000 0.984 14 R CA -0.646 55.435 56.100 -0.033 0.000 0.882 14 R CB 1.866 32.009 30.300 -0.263 0.000 1.180 14 R HN 0.729 nan 8.270 nan 0.000 0.444 15 L N 1.960 123.223 121.223 0.067 0.000 2.591 15 L HA 0.144 4.483 4.340 -0.001 0.000 0.228 15 L C 0.140 177.066 176.870 0.093 0.000 1.133 15 L CA 0.837 55.723 54.840 0.075 0.000 0.880 15 L CB -0.193 41.891 42.059 0.042 0.000 1.033 15 L HN 0.333 nan 8.230 nan 0.000 0.450 16 K N 0.466 120.942 120.400 0.126 0.000 2.328 16 K HA 0.498 4.818 4.320 -0.001 0.000 0.246 16 K C -0.438 176.294 176.600 0.220 0.000 0.955 16 K CA -1.010 55.355 56.287 0.130 0.000 0.817 16 K CB 2.522 35.080 32.500 0.098 0.000 1.208 16 K HN -0.138 nan 8.250 nan 0.000 0.432 17 I N 2.820 123.478 120.570 0.146 0.000 2.845 17 I HA -0.118 4.051 4.170 -0.001 0.000 0.296 17 I C -0.188 176.080 176.117 0.251 0.000 1.216 17 I CA 0.483 61.865 61.300 0.136 0.000 1.438 17 I CB -0.394 37.623 38.000 0.028 0.000 1.342 17 I HN 0.604 nan 8.210 nan 0.000 0.577 18 Y N 4.064 124.470 120.300 0.176 0.000 2.677 18 Y HA 0.638 5.187 4.550 -0.001 0.000 0.334 18 Y C -1.159 174.849 175.900 0.179 0.000 1.154 18 Y CA -1.584 56.611 58.100 0.158 0.000 1.070 18 Y CB 0.928 39.444 38.460 0.094 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.475 19 K N 2.048 122.560 120.400 0.187 0.000 2.159 19 K HA 0.222 4.541 4.320 -0.001 0.000 0.266 19 K C -0.864 175.807 176.600 0.117 0.000 0.975 19 K CA -0.812 55.469 56.287 -0.010 0.000 0.865 19 K CB 1.234 33.681 32.500 -0.087 0.000 1.087 19 K HN 0.851 nan 8.250 nan 0.000 0.446 20 D N 0.495 120.899 120.400 0.006 0.000 2.376 20 D HA -0.071 4.568 4.640 -0.001 0.000 0.268 20 D C 1.157 177.490 176.300 0.056 0.000 1.252 20 D CA -0.117 53.961 54.000 0.130 0.000 1.041 20 D CB -0.152 40.708 40.800 0.101 0.000 1.109 20 D HN 0.557 nan 8.370 nan 0.000 0.552 21 T N -3.143 111.451 114.554 0.067 0.000 2.929 21 T HA -0.112 4.237 4.350 -0.001 0.000 0.271 21 T C 1.074 175.739 174.700 -0.058 0.000 1.085 21 T CA 0.861 62.973 62.100 0.019 0.000 1.125 21 T CB -0.224 68.671 68.868 0.046 0.000 0.874 21 T HN 0.370 nan 8.240 nan 0.000 0.494 22 E N 0.900 121.022 120.200 -0.130 0.000 2.479 22 E HA 0.245 4.594 4.350 -0.001 0.000 0.193 22 E C 1.585 177.837 176.600 -0.580 0.000 1.049 22 E CA 0.545 56.747 56.400 -0.330 0.000 0.870 22 E CB 0.134 29.595 29.700 -0.398 0.000 0.944 22 E HN 0.742 nan 8.360 nan 0.000 0.492 23 G N 1.191 109.746 108.800 -0.409 0.000 2.132 23 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.234 23 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.234 23 G C -0.335 174.300 174.900 -0.442 0.000 0.989 23 G CA -0.076 44.796 45.100 -0.381 0.000 0.676 23 G HN 0.126 nan 8.290 nan 0.000 0.522 24 Y N -0.365 119.824 120.300 -0.186 0.000 2.334 24 Y HA 0.633 5.182 4.550 -0.001 0.000 0.328 24 Y C 0.720 176.468 175.900 -0.254 0.000 1.130 24 Y CA -2.097 55.863 58.100 -0.234 0.000 1.163 24 Y CB 0.530 38.916 38.460 -0.124 0.000 1.207 24 Y HN 0.161 nan 8.280 nan 0.000 0.471 25 Y N 1.501 121.851 120.300 0.084 0.000 2.650 25 Y HA 0.224 4.773 4.550 -0.002 0.000 0.331 25 Y C 0.690 176.501 175.900 -0.148 0.000 1.165 25 Y CA 0.220 58.287 58.100 -0.055 0.000 1.473 25 Y CB -0.052 38.393 38.460 -0.026 0.000 1.224 25 Y HN 0.502 nan 8.280 nan 0.000 0.533 26 T N 4.449 118.892 114.554 -0.186 0.000 2.865 26 T HA 0.736 5.085 4.350 -0.001 0.000 0.294 26 T C -1.148 173.301 174.700 -0.417 0.000 1.119 26 T CA -0.738 61.144 62.100 -0.362 0.000 1.007 26 T CB 2.155 70.656 68.868 -0.612 0.000 1.225 26 T HN 0.503 nan 8.240 nan 0.000 0.515 27 I N -0.620 119.896 120.570 -0.090 0.000 3.093 27 I HA 0.582 4.752 4.170 -0.001 0.000 0.308 27 I C 0.570 176.872 176.117 0.308 0.000 1.303 27 I CA 0.295 61.693 61.300 0.163 0.000 0.975 27 I CB 1.637 39.720 38.000 0.139 0.000 1.286 27 I HN 0.918 nan 8.210 nan 0.000 0.459 28 G N 4.227 113.212 108.800 0.309 0.000 2.556 28 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G C -0.044 174.971 174.900 0.192 0.000 1.177 28 G CA 0.320 45.544 45.100 0.207 0.000 0.978 28 G HN 0.752 nan 8.290 nan 0.000 0.554 29 I N 2.731 123.362 120.570 0.103 0.000 2.234 29 I HA 0.453 4.622 4.170 -0.001 0.000 0.287 29 I C 1.495 177.740 176.117 0.214 0.000 1.131 29 I CA 0.838 62.112 61.300 -0.043 0.000 1.335 29 I CB -0.061 37.572 38.000 -0.611 0.000 1.511 29 I HN 1.767 nan 8.210 nan 0.000 0.588 30 G N 2.588 111.586 108.800 0.330 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G C 0.184 175.255 174.900 0.284 0.000 1.025 30 G CA 0.026 45.359 45.100 0.389 0.000 0.769 30 G HN 0.744 nan 8.290 nan 0.000 0.507 31 H N -0.275 118.895 119.070 0.166 0.000 2.934 31 H HA 0.515 5.070 4.556 -0.001 0.000 0.273 31 H C 0.678 176.000 175.328 -0.010 0.000 1.121 31 H CA -0.817 55.267 56.048 0.060 0.000 1.451 31 H CB 0.426 30.244 29.762 0.094 0.000 1.469 31 H HN 0.341 nan 8.280 nan 0.000 0.476 32 L N 5.788 126.740 121.223 -0.451 0.000 2.462 32 L HA 0.056 4.395 4.340 -0.001 0.000 0.272 32 L C -0.136 176.525 176.870 -0.349 0.000 1.166 32 L CA 0.508 55.161 54.840 -0.312 0.000 0.880 32 L CB 0.217 42.117 42.059 -0.265 0.000 1.142 32 L HN 0.883 nan 8.230 nan 0.000 0.473 33 L N 3.091 124.239 121.223 -0.124 0.000 2.221 33 L HA 0.242 4.582 4.340 -0.001 0.000 0.202 33 L C 0.757 177.600 176.870 -0.044 0.000 1.074 33 L CA 0.694 55.512 54.840 -0.036 0.000 0.795 33 L CB 0.007 42.099 42.059 0.055 0.000 0.960 33 L HN 0.795 nan 8.230 nan 0.000 0.458 34 T N -1.674 112.861 114.554 -0.033 0.000 2.977 34 T HA 0.192 4.541 4.350 -0.001 0.000 0.345 34 T C -0.480 174.152 174.700 -0.112 0.000 1.562 34 T CA -0.655 61.413 62.100 -0.052 0.000 1.090 34 T CB 1.394 70.282 68.868 0.034 0.000 1.383 34 T HN -0.002 nan 8.240 nan 0.000 0.484 35 K N 1.317 121.565 120.400 -0.252 0.000 2.404 35 K HA 0.186 4.505 4.320 -0.001 0.000 0.194 35 K C 0.898 177.462 176.600 -0.061 0.000 1.023 35 K CA -0.108 55.899 56.287 -0.466 0.000 1.094 35 K CB 0.384 32.429 32.500 -0.758 0.000 0.841 35 K HN 0.496 nan 8.250 nan 0.000 0.523 36 S N 2.075 117.790 115.700 0.024 0.000 2.565 36 S HA 0.144 4.613 4.470 -0.001 0.000 0.276 36 S C -1.694 173.014 174.600 0.180 0.000 1.326 36 S CA -1.312 56.944 58.200 0.092 0.000 1.045 36 S CB 0.865 64.106 63.200 0.068 0.000 0.918 36 S HN -0.064 nan 8.310 nan 0.000 0.505 37 P HA 0.075 nan 4.420 nan 0.000 0.242 37 P C 0.179 177.651 177.300 0.286 0.000 1.197 37 P CA 0.235 63.429 63.100 0.156 0.000 0.765 37 P CB -0.121 31.632 31.700 0.088 0.000 0.936 38 S N 0.359 116.209 115.700 0.251 0.000 2.465 38 S HA 0.192 4.661 4.470 -0.001 0.000 0.279 38 S C 1.029 175.676 174.600 0.079 0.000 1.201 38 S CA -0.733 57.570 58.200 0.172 0.000 1.053 38 S CB 0.158 63.401 63.200 0.072 0.000 0.953 38 S HN -0.108 nan 8.310 nan 0.000 0.488 39 L N 6.070 127.260 121.223 -0.056 0.000 2.141 39 L HA 0.021 4.360 4.340 -0.001 0.000 0.209 39 L C 1.868 178.569 176.870 -0.282 0.000 1.094 39 L CA 1.783 56.347 54.840 -0.460 0.000 0.763 39 L CB -0.663 41.205 42.059 -0.319 0.000 0.908 39 L HN 0.668 nan 8.230 nan 0.000 0.437 40 N N 0.224 118.850 118.700 -0.124 0.000 2.142 40 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 40 N C 1.862 177.327 175.510 -0.074 0.000 1.023 40 N CA 1.464 54.463 53.050 -0.085 0.000 0.852 40 N CB -0.367 38.096 38.487 -0.039 0.000 0.998 40 N HN 0.520 nan 8.380 nan 0.000 0.424 41 A N 1.285 124.075 122.820 -0.050 0.000 1.908 41 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 41 A C 2.410 179.966 177.584 -0.047 0.000 1.181 41 A CA 2.037 54.059 52.037 -0.026 0.000 0.627 41 A CB -0.875 18.133 19.000 0.012 0.000 0.818 41 A HN 0.319 nan 8.150 nan 0.000 0.445 42 A N -0.219 122.538 122.820 -0.106 0.000 1.883 42 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 42 A C 2.119 179.635 177.584 -0.112 0.000 1.186 42 A CA 2.002 53.958 52.037 -0.135 0.000 0.624 42 A CB -0.491 18.260 19.000 -0.415 0.000 0.822 42 A HN 0.563 nan 8.150 nan 0.000 0.444 43 K N -0.590 119.726 120.400 -0.139 0.000 2.097 43 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 43 K C 2.472 179.044 176.600 -0.047 0.000 1.049 43 K CA 1.310 57.544 56.287 -0.089 0.000 0.933 43 K CB -0.210 32.238 32.500 -0.087 0.000 0.717 43 K HN 0.455 nan 8.250 nan 0.000 0.442 44 S N 0.864 116.538 115.700 -0.042 0.000 2.348 44 S HA -0.151 4.318 4.470 -0.001 0.000 0.221 44 S C 1.823 176.417 174.600 -0.010 0.000 1.033 44 S CA 1.204 59.391 58.200 -0.022 0.000 1.010 44 S CB -0.067 63.121 63.200 -0.019 0.000 0.891 44 S HN 0.199 nan 8.310 nan 0.000 0.442 45 E N 0.908 121.105 120.200 -0.006 0.000 2.051 45 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 45 E C 2.127 178.742 176.600 0.025 0.000 0.991 45 E CA 0.894 57.302 56.400 0.014 0.000 0.799 45 E CB -0.743 28.970 29.700 0.021 0.000 0.748 45 E HN 0.460 nan 8.360 nan 0.000 0.449 46 L N 2.081 123.313 121.223 0.016 0.000 2.012 46 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 46 L C 1.574 178.446 176.870 0.003 0.000 1.073 46 L CA 2.009 56.860 54.840 0.018 0.000 0.748 46 L CB -0.582 41.480 42.059 0.005 0.000 0.891 46 L HN -0.062 nan 8.230 nan 0.000 0.431 47 D N -0.381 120.016 120.400 -0.004 0.000 2.123 47 D HA -0.245 4.394 4.640 -0.001 0.000 0.196 47 D C 2.131 178.428 176.300 -0.004 0.000 0.992 47 D CA 1.589 55.586 54.000 -0.006 0.000 0.833 47 D CB -0.137 40.657 40.800 -0.009 0.000 0.954 47 D HN 0.463 nan 8.370 nan 0.000 0.455 48 K N 0.732 121.132 120.400 -0.000 0.000 2.057 48 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 48 K C 1.982 178.583 176.600 0.003 0.000 1.049 48 K CA 1.339 57.628 56.287 0.003 0.000 0.931 48 K CB -0.043 32.461 32.500 0.006 0.000 0.714 48 K HN 0.026 nan 8.250 nan 0.000 0.440 49 A N 1.041 123.864 122.820 0.005 0.000 1.930 49 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 49 A C 1.973 179.538 177.584 -0.033 0.000 1.175 49 A CA 1.155 53.184 52.037 -0.012 0.000 0.627 49 A CB -0.306 18.676 19.000 -0.030 0.000 0.815 49 A HN 0.321 nan 8.150 nan 0.000 0.443 50 I N -1.782 118.773 120.570 -0.026 0.000 2.703 50 I HA 0.120 4.289 4.170 -0.001 0.000 0.259 50 I C 1.791 177.901 176.117 -0.013 0.000 1.151 50 I CA 1.483 62.769 61.300 -0.023 0.000 1.470 50 I CB -1.411 36.577 38.000 -0.019 0.000 1.112 50 I HN 0.521 nan 8.210 nan 0.000 0.437 51 G N 2.713 111.508 108.800 -0.009 0.000 2.130 51 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 51 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 51 G C 0.309 175.206 174.900 -0.005 0.000 0.999 51 G CA 0.306 45.403 45.100 -0.006 0.000 0.686 51 G HN 0.602 nan 8.290 nan 0.000 0.515 52 R N -2.096 118.401 120.500 -0.005 0.000 2.741 52 R HA 0.504 4.843 4.340 -0.001 0.000 0.274 52 R C -1.207 175.090 176.300 -0.005 0.000 1.029 52 R CA -0.996 55.102 56.100 -0.004 0.000 0.880 52 R CB 0.138 30.436 30.300 -0.003 0.000 1.264 52 R HN 0.022 nan 8.270 nan 0.000 0.465 53 N N 0.489 119.186 118.700 -0.004 0.000 2.415 53 N HA 0.076 4.816 4.740 -0.001 0.000 0.250 53 N C 0.426 175.933 175.510 -0.005 0.000 1.127 53 N CA 0.206 53.252 53.050 -0.006 0.000 0.945 53 N CB 1.244 39.727 38.487 -0.005 0.000 1.196 53 N HN 0.664 nan 8.380 nan 0.000 0.499 54 T N -0.037 114.513 114.554 -0.006 0.000 3.044 54 T HA 0.074 4.423 4.350 -0.001 0.000 0.250 54 T C 0.874 175.572 174.700 -0.003 0.000 1.081 54 T CA -0.068 62.030 62.100 -0.003 0.000 1.040 54 T CB -0.139 68.728 68.868 -0.001 0.000 0.962 54 T HN 0.532 nan 8.240 nan 0.000 0.506 55 N N 0.851 119.546 118.700 -0.008 0.000 2.741 55 N HA -0.174 4.565 4.740 -0.001 0.000 0.251 55 N C 1.001 176.505 175.510 -0.009 0.000 1.112 55 N CA 1.514 54.558 53.050 -0.010 0.000 0.750 55 N CB -1.580 36.905 38.487 -0.004 0.000 1.119 55 N HN 1.157 nan 8.380 nan 0.000 0.561 56 G N -2.974 105.820 108.800 -0.011 0.000 2.159 56 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.256 56 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.256 56 G C -0.061 174.849 174.900 0.016 0.000 0.977 56 G CA 0.442 45.537 45.100 -0.008 0.000 0.652 56 G HN 0.903 nan 8.290 nan 0.000 0.531 57 V N 1.714 121.638 119.914 0.016 0.000 2.735 57 V HA 0.823 4.942 4.120 -0.001 0.000 0.310 57 V C 0.449 176.557 176.094 0.023 0.000 1.061 57 V CA -0.370 61.946 62.300 0.026 0.000 0.913 57 V CB 1.960 33.795 31.823 0.022 0.000 1.005 57 V HN 0.770 nan 8.190 nan 0.000 0.428 58 I N 0.682 121.270 120.570 0.031 0.000 3.145 58 I HA 0.873 5.043 4.170 -0.001 0.000 0.313 58 I C 0.138 176.270 176.117 0.025 0.000 1.122 58 I CA -0.600 60.715 61.300 0.025 0.000 0.987 58 I CB 2.569 40.585 38.000 0.027 0.000 1.236 58 I HN 0.663 nan 8.210 nan 0.000 0.453 59 T N -0.695 113.870 114.554 0.019 0.000 2.862 59 T HA 0.317 4.666 4.350 -0.001 0.000 0.276 59 T C 0.797 175.511 174.700 0.023 0.000 0.974 59 T CA -0.357 61.754 62.100 0.018 0.000 0.966 59 T CB 1.711 70.587 68.868 0.013 0.000 1.072 59 T HN 0.911 nan 8.240 nan 0.000 0.538 60 K N 0.253 120.665 120.400 0.019 0.000 2.063 60 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 60 K C 1.646 178.264 176.600 0.030 0.000 1.048 60 K CA 2.017 58.317 56.287 0.022 0.000 0.928 60 K CB -0.498 32.011 32.500 0.014 0.000 0.713 60 K HN 0.692 nan 8.250 nan 0.000 0.442 61 D N 0.172 120.585 120.400 0.023 0.000 2.117 61 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 61 D C 1.605 177.924 176.300 0.032 0.000 0.987 61 D CA 1.343 55.358 54.000 0.025 0.000 0.829 61 D CB 0.146 40.954 40.800 0.014 0.000 0.961 61 D HN 0.333 nan 8.370 nan 0.000 0.460 62 E N 0.162 120.377 120.200 0.025 0.000 2.077 62 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 62 E C 2.119 178.740 176.600 0.034 0.000 0.989 62 E CA 0.897 57.309 56.400 0.021 0.000 0.800 62 E CB -0.102 29.605 29.700 0.011 0.000 0.746 62 E HN 0.245 nan 8.360 nan 0.000 0.452 63 A N 1.516 124.364 122.820 0.048 0.000 1.908 63 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 63 A C 1.948 179.611 177.584 0.132 0.000 1.181 63 A CA 1.625 53.707 52.037 0.074 0.000 0.627 63 A CB -0.443 18.595 19.000 0.063 0.000 0.818 63 A HN 0.169 nan 8.150 nan 0.000 0.445 64 E N -0.710 119.568 120.200 0.130 0.000 2.106 64 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 64 E C 2.085 178.806 176.600 0.203 0.000 0.984 64 E CA 1.255 57.778 56.400 0.206 0.000 0.806 64 E CB -0.089 29.690 29.700 0.132 0.000 0.750 64 E HN 0.661 nan 8.360 nan 0.000 0.458 65 K N 0.938 121.406 120.400 0.114 0.000 2.026 65 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 65 K C 2.110 178.771 176.600 0.102 0.000 1.048 65 K CA 0.932 57.269 56.287 0.083 0.000 0.929 65 K CB -0.036 32.486 32.500 0.037 0.000 0.713 65 K HN 0.069 nan 8.250 nan 0.000 0.439 66 L N 0.202 121.476 121.223 0.084 0.000 2.042 66 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 66 L C 2.466 179.493 176.870 0.261 0.000 1.076 66 L CA 1.060 55.930 54.840 0.050 0.000 0.749 66 L CB -0.521 41.462 42.059 -0.127 0.000 0.893 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 F N 1.354 121.402 119.950 0.163 0.000 2.102 67 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 67 F C 2.459 178.454 175.800 0.324 0.000 1.105 67 F CA 1.442 59.613 58.000 0.285 0.000 1.239 67 F CB -0.574 38.582 39.000 0.261 0.000 0.991 67 F HN 0.105 nan 8.300 nan 0.000 0.474 68 N N 0.518 119.366 118.700 0.246 0.000 2.120 68 N HA -0.195 4.544 4.740 -0.001 0.000 0.188 68 N C 1.883 177.472 175.510 0.132 0.000 1.024 68 N CA 1.550 54.699 53.050 0.165 0.000 0.852 68 N CB -0.496 38.047 38.487 0.094 0.000 1.003 68 N HN 0.514 nan 8.380 nan 0.000 0.424 69 Q N 0.272 120.150 119.800 0.130 0.000 2.084 69 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 69 Q C 1.098 177.170 176.000 0.118 0.000 0.978 69 Q CA 1.145 57.008 55.803 0.101 0.000 0.844 69 Q CB -0.002 28.785 28.738 0.083 0.000 0.898 69 Q HN 0.333 nan 8.270 nan 0.000 0.426 70 D N -0.260 120.259 120.400 0.199 0.000 2.144 70 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 70 D C 1.942 178.368 176.300 0.210 0.000 0.978 70 D CA 0.797 54.926 54.000 0.214 0.000 0.833 70 D CB -0.042 40.960 40.800 0.337 0.000 0.961 70 D HN 0.047 nan 8.370 nan 0.000 0.470 71 V N 1.214 121.211 119.914 0.139 0.000 2.358 71 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 71 V C 2.210 178.293 176.094 -0.019 0.000 1.047 71 V CA 1.561 63.837 62.300 -0.040 0.000 1.035 71 V CB -0.342 31.172 31.823 -0.514 0.000 0.658 71 V HN 0.156 nan 8.190 nan 0.000 0.452 72 D N 0.313 120.724 120.400 0.018 0.000 2.123 72 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 72 D C 2.182 178.486 176.300 0.007 0.000 0.992 72 D CA 1.753 55.766 54.000 0.022 0.000 0.833 72 D CB 0.112 40.939 40.800 0.046 0.000 0.954 72 D HN 0.403 nan 8.370 nan 0.000 0.455 73 A N 0.836 123.668 122.820 0.019 0.000 1.933 73 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 73 A C 2.378 179.952 177.584 -0.017 0.000 1.175 73 A CA 2.185 54.223 52.037 0.001 0.000 0.628 73 A CB -0.655 18.349 19.000 0.006 0.000 0.814 73 A HN 0.309 nan 8.150 nan 0.000 0.444 74 A N -0.500 122.322 122.820 0.003 0.000 1.877 74 A HA 0.008 4.327 4.320 -0.001 0.000 0.216 74 A C 2.234 179.782 177.584 -0.060 0.000 1.186 74 A CA 1.771 53.807 52.037 -0.002 0.000 0.620 74 A CB -0.953 18.102 19.000 0.091 0.000 0.822 74 A HN 0.375 nan 8.150 nan 0.000 0.443 75 V N 0.600 120.472 119.914 -0.070 0.000 2.261 75 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 75 V C 2.721 178.722 176.094 -0.157 0.000 1.047 75 V CA 2.105 64.321 62.300 -0.140 0.000 1.015 75 V CB -0.850 30.924 31.823 -0.081 0.000 0.642 75 V HN 0.480 nan 8.190 nan 0.000 0.446 76 R N 0.706 121.154 120.500 -0.086 0.000 2.105 76 R HA -0.108 4.232 4.340 -0.001 0.000 0.239 76 R C 2.434 178.684 176.300 -0.084 0.000 1.135 76 R CA 1.507 57.563 56.100 -0.074 0.000 0.967 76 R CB -1.554 28.723 30.300 -0.039 0.000 0.861 76 R HN 0.578 nan 8.270 nan 0.000 0.442 77 G N 1.351 110.103 108.800 -0.080 0.000 2.418 77 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 77 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 77 G C 1.662 176.504 174.900 -0.097 0.000 1.158 77 G CA 0.558 45.614 45.100 -0.074 0.000 0.771 77 G HN 0.225 nan 8.290 nan 0.000 0.545 78 I N 0.486 120.966 120.570 -0.150 0.000 2.127 78 I HA -0.179 3.990 4.170 -0.001 0.000 0.241 78 I C 2.702 178.710 176.117 -0.182 0.000 1.075 78 I CA 0.932 62.112 61.300 -0.200 0.000 1.334 78 I CB -0.191 37.556 38.000 -0.420 0.000 1.040 78 I HN 0.125 nan 8.210 nan 0.000 0.405 79 L N -0.042 121.056 121.223 -0.210 0.000 2.191 79 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 79 L C 2.412 179.242 176.870 -0.067 0.000 1.103 79 L CA 1.177 55.939 54.840 -0.131 0.000 0.769 79 L CB -0.578 41.412 42.059 -0.114 0.000 0.908 79 L HN 0.227 nan 8.230 nan 0.000 0.438 80 R N -0.581 119.881 120.500 -0.064 0.000 2.276 80 R HA 0.063 4.402 4.340 -0.001 0.000 0.196 80 R C 0.638 176.919 176.300 -0.032 0.000 0.961 80 R CA -0.076 56.000 56.100 -0.039 0.000 1.024 80 R CB -0.129 30.150 30.300 -0.036 0.000 0.940 80 R HN 0.259 nan 8.270 nan 0.000 0.480 81 N N 0.864 119.540 118.700 -0.040 0.000 2.434 81 N HA 0.109 4.848 4.740 -0.001 0.000 0.272 81 N C 0.471 175.974 175.510 -0.012 0.000 1.040 81 N CA 0.081 53.116 53.050 -0.025 0.000 0.956 81 N CB 1.775 40.244 38.487 -0.030 0.000 1.108 81 N HN -0.002 nan 8.380 nan 0.000 0.481 82 A N 4.622 127.440 122.820 -0.005 0.000 2.019 82 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 82 A C 1.885 179.474 177.584 0.009 0.000 1.164 82 A CA 1.220 53.259 52.037 0.003 0.000 0.644 82 A CB -0.048 18.953 19.000 0.002 0.000 0.805 82 A HN 0.635 nan 8.150 nan 0.000 0.449 83 K N -0.583 119.823 120.400 0.009 0.000 2.262 83 K HA 0.208 4.527 4.320 -0.001 0.000 0.200 83 K C 1.749 178.363 176.600 0.024 0.000 1.049 83 K CA 0.600 56.896 56.287 0.016 0.000 0.979 83 K CB -0.268 32.241 32.500 0.016 0.000 0.773 83 K HN 0.544 nan 8.250 nan 0.000 0.474 84 L N 0.429 121.663 121.223 0.019 0.000 2.168 84 L HA 0.015 4.354 4.340 -0.001 0.000 0.203 84 L C 2.547 179.454 176.870 0.061 0.000 1.078 84 L CA 0.623 55.482 54.840 0.032 0.000 0.780 84 L CB -0.337 41.721 42.059 -0.001 0.000 0.939 84 L HN 0.093 nan 8.230 nan 0.000 0.451 85 K N 0.795 121.217 120.400 0.036 0.000 2.044 85 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 85 K C -0.569 176.104 176.600 0.122 0.000 1.049 85 K CA 1.872 58.197 56.287 0.064 0.000 0.927 85 K CB -0.805 31.710 32.500 0.025 0.000 0.713 85 K HN 0.170 nan 8.250 nan 0.000 0.443 86 P HA -0.124 nan 4.420 nan 0.000 0.218 86 P C 1.459 178.812 177.300 0.088 0.000 1.149 86 P CA 1.059 64.203 63.100 0.074 0.000 0.817 86 P CB -0.028 31.698 31.700 0.043 0.000 0.785 87 V N -1.044 118.930 119.914 0.100 0.000 2.307 87 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 87 V C 2.552 178.734 176.094 0.147 0.000 1.045 87 V CA 1.674 64.035 62.300 0.101 0.000 1.024 87 V CB -1.622 30.252 31.823 0.085 0.000 0.651 87 V HN -0.019 nan 8.190 nan 0.000 0.449 88 Y N 1.479 121.810 120.300 0.050 0.000 2.181 88 Y HA -0.248 4.300 4.550 -0.003 0.000 0.288 88 Y C 2.303 178.237 175.900 0.056 0.000 1.146 88 Y CA 2.040 60.177 58.100 0.062 0.000 1.164 88 Y CB -0.247 38.238 38.460 0.043 0.000 0.982 88 Y HN 0.289 nan 8.280 nan 0.000 0.515 89 D N -0.810 119.711 120.400 0.203 0.000 2.219 89 D HA -0.143 4.496 4.640 -0.001 0.000 0.205 89 D C 2.342 178.653 176.300 0.018 0.000 0.970 89 D CA 1.440 55.495 54.000 0.091 0.000 0.851 89 D CB -0.345 40.526 40.800 0.119 0.000 0.943 89 D HN 0.487 nan 8.370 nan 0.000 0.488 90 S N -0.593 115.128 115.700 0.035 0.000 2.522 90 S HA 0.004 4.473 4.470 -0.001 0.000 0.227 90 S C 0.999 175.627 174.600 0.045 0.000 0.986 90 S CA -0.064 58.157 58.200 0.035 0.000 0.929 90 S CB -0.190 63.036 63.200 0.042 0.000 0.769 90 S HN 0.099 nan 8.310 nan 0.000 0.529 91 L N 2.964 124.188 121.223 0.002 0.000 2.421 91 L HA 0.355 4.694 4.340 -0.001 0.000 0.263 91 L C 0.544 177.376 176.870 -0.064 0.000 1.122 91 L CA -0.919 53.930 54.840 0.014 0.000 0.804 91 L CB 0.477 42.513 42.059 -0.038 0.000 1.150 91 L HN 0.379 nan 8.230 nan 0.000 0.457 92 D N 1.197 121.568 120.400 -0.049 0.000 2.377 92 D HA 0.083 4.722 4.640 -0.001 0.000 0.245 92 D C 0.794 177.002 176.300 -0.154 0.000 1.196 92 D CA -0.131 53.815 54.000 -0.091 0.000 0.962 92 D CB 1.322 42.061 40.800 -0.101 0.000 1.127 92 D HN 0.576 nan 8.370 nan 0.000 0.471 93 A N 0.884 123.627 122.820 -0.129 0.000 1.892 93 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 93 A C 2.381 179.865 177.584 -0.167 0.000 1.188 93 A CA 1.890 53.859 52.037 -0.114 0.000 0.631 93 A CB -0.990 17.989 19.000 -0.035 0.000 0.822 93 A HN 0.458 nan 8.150 nan 0.000 0.447 94 V N -0.119 119.633 119.914 -0.270 0.000 2.261 94 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 94 V C 2.608 178.387 176.094 -0.525 0.000 1.047 94 V CA 2.289 64.264 62.300 -0.541 0.000 1.015 94 V CB -0.867 30.507 31.823 -0.749 0.000 0.642 94 V HN 0.532 nan 8.190 nan 0.000 0.446 95 R N -0.285 119.975 120.500 -0.400 0.000 2.120 95 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 95 R C 2.508 178.676 176.300 -0.220 0.000 1.123 95 R CA 1.260 57.170 56.100 -0.316 0.000 0.975 95 R CB -0.346 29.867 30.300 -0.144 0.000 0.866 95 R HN 0.488 nan 8.270 nan 0.000 0.446 96 R N 0.222 120.591 120.500 -0.218 0.000 2.120 96 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 96 R C 2.265 178.536 176.300 -0.048 0.000 1.123 96 R CA 1.331 57.307 56.100 -0.206 0.000 0.975 96 R CB -0.283 29.762 30.300 -0.426 0.000 0.866 96 R HN 0.208 nan 8.270 nan 0.000 0.446 97 A N 1.083 123.830 122.820 -0.121 0.000 1.930 97 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 97 A C 2.340 179.833 177.584 -0.152 0.000 1.175 97 A CA 1.471 53.473 52.037 -0.059 0.000 0.627 97 A CB -0.488 18.568 19.000 0.093 0.000 0.815 97 A HN 0.379 nan 8.150 nan 0.000 0.443 98 A N -0.035 122.560 122.820 -0.375 0.000 1.902 98 A HA 0.157 4.476 4.320 -0.001 0.000 0.217 98 A C 2.473 179.864 177.584 -0.321 0.000 1.181 98 A CA 2.019 53.703 52.037 -0.589 0.000 0.623 98 A CB -0.924 17.168 19.000 -1.513 0.000 0.818 98 A HN 1.015 nan 8.150 nan 0.000 0.443 99 A N -0.194 122.582 122.820 -0.074 0.000 1.930 99 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 99 A C 2.072 179.735 177.584 0.130 0.000 1.175 99 A CA 1.400 53.580 52.037 0.237 0.000 0.627 99 A CB -0.562 18.678 19.000 0.399 0.000 0.815 99 A HN 0.496 nan 8.150 nan 0.000 0.443 100 I N -0.006 120.629 120.570 0.107 0.000 2.315 100 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 100 I C 2.474 178.628 176.117 0.061 0.000 1.117 100 I CA 1.159 62.502 61.300 0.071 0.000 1.404 100 I CB -0.419 37.608 38.000 0.044 0.000 1.071 100 I HN 0.398 nan 8.210 nan 0.000 0.419 101 N N 1.501 120.213 118.700 0.020 0.000 2.043 101 N HA -0.204 4.535 4.740 -0.001 0.000 0.193 101 N C 1.969 177.549 175.510 0.117 0.000 1.037 101 N CA 1.831 54.911 53.050 0.050 0.000 0.851 101 N CB -0.126 38.380 38.487 0.032 0.000 1.027 101 N HN 0.268 nan 8.380 nan 0.000 0.422 102 M N 0.048 119.671 119.600 0.039 0.000 2.108 102 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 102 M C 2.198 178.455 176.300 -0.070 0.000 1.066 102 M CA 1.201 56.440 55.300 -0.102 0.000 1.107 102 M CB -0.164 32.263 32.600 -0.289 0.000 1.356 102 M HN -0.029 nan 8.290 nan 0.000 0.406 103 V N -0.371 119.538 119.914 -0.008 0.000 2.343 103 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 103 V C 2.068 178.204 176.094 0.071 0.000 1.051 103 V CA 1.798 64.099 62.300 0.002 0.000 1.036 103 V CB -0.790 31.030 31.823 -0.005 0.000 0.654 103 V HN 0.378 nan 8.190 nan 0.000 0.451 104 F N 0.529 120.469 119.950 -0.018 0.000 2.171 104 F HA -0.206 4.320 4.527 -0.002 0.000 0.300 104 F C 2.543 178.365 175.800 0.037 0.000 1.090 104 F CA 2.246 60.258 58.000 0.020 0.000 1.293 104 F CB -0.090 38.942 39.000 0.053 0.000 1.013 104 F HN 0.134 nan 8.300 nan 0.000 0.486 105 Q N 0.101 120.083 119.800 0.303 0.000 2.020 105 Q HA -0.178 4.161 4.340 -0.001 0.000 0.198 105 Q C 2.066 178.121 176.000 0.092 0.000 0.974 105 Q CA 1.921 57.863 55.803 0.232 0.000 0.829 105 Q CB -0.119 28.786 28.738 0.277 0.000 0.894 105 Q HN 0.596 nan 8.270 nan 0.000 0.433 106 M N -1.977 117.635 119.600 0.019 0.000 2.313 106 M HA 0.367 4.846 4.480 -0.001 0.000 0.273 106 M C 0.254 176.540 176.300 -0.025 0.000 1.049 106 M CA 0.701 55.999 55.300 -0.004 0.000 1.004 106 M CB 1.346 33.917 32.600 -0.049 0.000 1.461 106 M HN 0.146 nan 8.290 nan 0.000 0.514 107 G N 2.672 111.446 108.800 -0.044 0.000 2.705 107 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.686 107 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.686 107 G C 0.010 174.883 174.900 -0.044 0.000 1.285 107 G CA 0.086 45.156 45.100 -0.050 0.000 0.800 107 G HN 0.763 nan 8.290 nan 0.000 0.611 108 E N -0.398 119.776 120.200 -0.043 0.000 2.085 108 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 108 E C 2.319 178.907 176.600 -0.019 0.000 0.994 108 E CA 2.593 58.971 56.400 -0.037 0.000 0.801 108 E CB -0.528 29.148 29.700 -0.041 0.000 0.743 108 E HN 0.859 nan 8.360 nan 0.000 0.453 109 T N -0.473 114.074 114.554 -0.011 0.000 2.652 109 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 109 T C 2.107 176.827 174.700 0.034 0.000 1.039 109 T CA 1.272 63.376 62.100 0.007 0.000 1.153 109 T CB -1.316 67.552 68.868 0.001 0.000 0.863 109 T HN 0.384 nan 8.240 nan 0.000 0.428 110 G N 1.484 110.305 108.800 0.035 0.000 2.491 110 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 110 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 110 G C 1.715 176.700 174.900 0.142 0.000 1.180 110 G CA 1.234 46.386 45.100 0.087 0.000 0.774 110 G HN 0.482 nan 8.290 nan 0.000 0.562 111 V N 1.640 121.554 119.914 0.000 0.000 2.407 111 V HA -0.106 4.013 4.120 -0.001 0.000 0.248 111 V C 3.296 179.424 176.094 0.056 0.000 1.055 111 V CA 1.876 64.117 62.300 -0.100 0.000 1.049 111 V CB -0.956 30.749 31.823 -0.197 0.000 0.662 111 V HN 0.484 nan 8.190 nan 0.000 0.455 112 A N 0.689 123.540 122.820 0.051 0.000 2.125 112 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 112 A C 2.260 179.906 177.584 0.103 0.000 1.156 112 A CA 1.549 53.622 52.037 0.060 0.000 0.671 112 A CB -0.884 18.133 19.000 0.028 0.000 0.794 112 A HN 0.562 nan 8.150 nan 0.000 0.459 113 G N -1.812 107.083 108.800 0.158 0.000 2.650 113 G HA2 0.103 4.062 3.960 -0.001 0.000 0.214 113 G HA3 0.103 4.062 3.960 -0.001 0.000 0.214 113 G C 0.293 175.273 174.900 0.133 0.000 1.136 113 G CA -0.023 45.151 45.100 0.124 0.000 0.789 113 G HN 0.365 nan 8.290 nan 0.000 0.536 114 F N 2.209 122.139 119.950 -0.034 0.000 2.669 114 F HA 0.260 4.785 4.527 -0.003 0.000 0.353 114 F C 1.908 177.688 175.800 -0.033 0.000 1.192 114 F CA -0.534 57.447 58.000 -0.033 0.000 1.317 114 F CB -0.338 38.629 39.000 -0.055 0.000 1.652 114 F HN -0.094 nan 8.300 nan 0.000 0.608 115 T N -0.270 114.335 114.554 0.086 0.000 2.635 115 T HA -0.244 4.106 4.350 -0.001 0.000 0.267 115 T C 2.063 176.782 174.700 0.032 0.000 1.040 115 T CA 1.798 63.925 62.100 0.045 0.000 1.156 115 T CB -0.066 68.809 68.868 0.011 0.000 0.863 115 T HN 0.371 nan 8.240 nan 0.000 0.430 116 N N 0.995 119.706 118.700 0.017 0.000 2.120 116 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 116 N C 2.190 177.710 175.510 0.017 0.000 1.024 116 N CA 1.057 54.111 53.050 0.006 0.000 0.852 116 N CB -0.491 37.990 38.487 -0.010 0.000 1.003 116 N HN 0.275 nan 8.380 nan 0.000 0.424 117 S N 1.283 117.020 115.700 0.060 0.000 2.383 117 S HA 0.081 4.550 4.470 -0.001 0.000 0.227 117 S C 2.172 176.765 174.600 -0.013 0.000 1.026 117 S CA 0.400 58.630 58.200 0.050 0.000 0.981 117 S CB -0.172 63.113 63.200 0.141 0.000 0.818 117 S HN 0.228 nan 8.310 nan 0.000 0.472 118 L N 1.137 122.367 121.223 0.011 0.000 2.042 118 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 118 L C 2.753 179.607 176.870 -0.027 0.000 1.076 118 L CA 1.469 56.299 54.840 -0.017 0.000 0.749 118 L CB -0.468 41.601 42.059 0.017 0.000 0.893 118 L HN 0.278 nan 8.230 nan 0.000 0.432 119 R N 0.180 120.667 120.500 -0.021 0.000 2.075 119 R HA -0.159 4.181 4.340 -0.001 0.000 0.232 119 R C 2.349 178.609 176.300 -0.067 0.000 1.126 119 R CA 1.460 57.538 56.100 -0.037 0.000 0.963 119 R CB -0.154 30.128 30.300 -0.030 0.000 0.858 119 R HN 0.252 nan 8.270 nan 0.000 0.435 120 M N 0.520 120.079 119.600 -0.069 0.000 2.117 120 M HA -0.176 4.303 4.480 -0.001 0.000 0.262 120 M C 2.190 178.396 176.300 -0.157 0.000 1.065 120 M CA 1.564 56.801 55.300 -0.105 0.000 1.114 120 M CB -0.134 32.425 32.600 -0.068 0.000 1.361 120 M HN 0.200 nan 8.290 nan 0.000 0.408 121 L N -0.582 120.577 121.223 -0.107 0.000 2.017 121 L HA -0.259 4.080 4.340 -0.001 0.000 0.208 121 L C 2.589 179.389 176.870 -0.116 0.000 1.073 121 L CA 1.517 56.320 54.840 -0.062 0.000 0.745 121 L CB -0.743 41.282 42.059 -0.056 0.000 0.894 121 L HN 0.390 nan 8.230 nan 0.000 0.432 122 Q N -0.012 119.739 119.800 -0.083 0.000 2.170 122 Q HA -0.246 4.093 4.340 -0.001 0.000 0.203 122 Q C 2.045 177.960 176.000 -0.142 0.000 0.976 122 Q CA 1.500 57.260 55.803 -0.071 0.000 0.858 122 Q CB 0.087 28.803 28.738 -0.038 0.000 0.907 122 Q HN 0.524 nan 8.270 nan 0.000 0.433 123 Q N -0.332 119.350 119.800 -0.197 0.000 2.444 123 Q HA 0.012 4.351 4.340 -0.001 0.000 0.206 123 Q C -0.360 175.395 176.000 -0.407 0.000 0.948 123 Q CA 0.344 56.009 55.803 -0.231 0.000 0.946 123 Q CB 0.471 29.094 28.738 -0.191 0.000 1.027 123 Q HN 0.228 nan 8.270 nan 0.000 0.513 124 K N 0.368 120.345 120.400 -0.706 0.000 3.291 124 K HA -0.150 4.169 4.320 -0.001 0.000 0.290 124 K C -0.778 175.013 176.600 -1.347 0.000 1.235 124 K CA 0.401 55.823 56.287 -1.442 0.000 0.848 124 K CB -1.089 30.863 32.500 -0.913 0.000 1.295 124 K HN 0.217 nan 8.250 nan 0.000 0.497 125 R N 0.375 120.408 120.500 -0.779 0.000 3.570 125 R HA 0.081 4.421 4.340 -0.001 0.000 0.233 125 R C 0.646 176.828 176.300 -0.197 0.000 1.492 125 R CA -0.207 55.647 56.100 -0.410 0.000 1.504 125 R CB -0.297 29.868 30.300 -0.224 0.000 1.314 125 R HN 0.291 nan 8.270 nan 0.000 0.687 126 W N 0.901 122.200 121.300 -0.001 0.000 2.333 126 W HA -0.200 4.460 4.660 0.000 0.000 0.316 126 W C 1.293 177.823 176.519 0.018 0.000 1.215 126 W CA 0.493 57.846 57.345 0.014 0.000 1.278 126 W CB -0.134 29.343 29.460 0.028 0.000 1.154 126 W HN 0.302 nan 8.180 nan 0.000 0.486 127 D N 0.246 120.789 120.400 0.239 0.000 2.117 127 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 127 D C 1.791 178.144 176.300 0.089 0.000 0.987 127 D CA 1.595 55.679 54.000 0.140 0.000 0.829 127 D CB -0.530 40.328 40.800 0.096 0.000 0.961 127 D HN 0.280 nan 8.370 nan 0.000 0.460 128 E N 0.299 120.532 120.200 0.055 0.000 2.077 128 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 128 E C 2.063 178.683 176.600 0.034 0.000 0.989 128 E CA 1.042 57.456 56.400 0.023 0.000 0.800 128 E CB -0.066 29.626 29.700 -0.013 0.000 0.746 128 E HN 0.217 nan 8.360 nan 0.000 0.452 129 A N 1.185 124.037 122.820 0.053 0.000 1.969 129 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 129 A C 2.329 179.965 177.584 0.087 0.000 1.169 129 A CA 1.508 53.577 52.037 0.052 0.000 0.635 129 A CB -0.512 18.523 19.000 0.058 0.000 0.810 129 A HN 0.289 nan 8.150 nan 0.000 0.445 130 A N -0.725 122.167 122.820 0.120 0.000 1.930 130 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 130 A C 2.198 179.824 177.584 0.070 0.000 1.175 130 A CA 1.566 53.683 52.037 0.132 0.000 0.627 130 A CB -0.746 18.341 19.000 0.144 0.000 0.815 130 A HN 0.327 nan 8.150 nan 0.000 0.443 131 V N 1.025 120.964 119.914 0.042 0.000 2.358 131 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 131 V C 2.485 178.577 176.094 -0.005 0.000 1.047 131 V CA 2.098 64.395 62.300 -0.004 0.000 1.035 131 V CB -0.798 31.025 31.823 -0.000 0.000 0.658 131 V HN 0.734 nan 8.190 nan 0.000 0.452 132 N N 0.126 118.843 118.700 0.029 0.000 2.188 132 N HA -0.119 4.621 4.740 -0.001 0.000 0.184 132 N C 1.881 177.453 175.510 0.104 0.000 1.018 132 N CA 1.288 54.362 53.050 0.040 0.000 0.858 132 N CB -0.060 38.453 38.487 0.044 0.000 0.989 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.781 122.109 121.223 0.176 0.000 2.131 133 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 133 L C 2.445 179.522 176.870 0.344 0.000 1.092 133 L CA 1.112 56.179 54.840 0.378 0.000 0.759 133 L CB -0.328 41.997 42.059 0.443 0.000 0.903 133 L HN 0.176 nan 8.230 nan 0.000 0.435 134 A N -0.415 122.426 122.820 0.035 0.000 2.119 134 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 134 A C 1.285 178.726 177.584 -0.238 0.000 1.152 134 A CA 0.587 52.395 52.037 -0.381 0.000 0.708 134 A CB -0.220 18.325 19.000 -0.759 0.000 0.805 134 A HN 0.273 nan 8.150 nan 0.000 0.460 135 K N 1.917 122.286 120.400 -0.052 0.000 2.480 135 K HA 0.234 4.553 4.320 -0.001 0.000 0.241 135 K C -0.594 176.037 176.600 0.051 0.000 1.261 135 K CA 0.263 56.543 56.287 -0.012 0.000 1.193 135 K CB -0.269 32.215 32.500 -0.026 0.000 1.598 135 K HN 0.491 nan 8.250 nan 0.000 0.278 136 S N -1.102 114.691 115.700 0.154 0.000 2.570 136 S HA 0.272 4.741 4.470 -0.001 0.000 0.270 136 S C 0.519 175.279 174.600 0.267 0.000 1.149 136 S CA -1.203 57.115 58.200 0.196 0.000 0.837 136 S CB 1.971 65.420 63.200 0.414 0.000 1.124 136 S HN 0.489 nan 8.310 nan 0.000 0.465 137 R N -0.101 120.529 120.500 0.217 0.000 2.105 137 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 137 R C 1.832 178.320 176.300 0.314 0.000 1.135 137 R CA 2.034 58.263 56.100 0.215 0.000 0.967 137 R CB -0.474 29.928 30.300 0.169 0.000 0.861 137 R HN 0.791 nan 8.270 nan 0.000 0.442 138 W N 0.709 122.139 121.300 0.217 0.000 2.318 138 W HA -0.317 4.343 4.660 -0.000 0.000 0.313 138 W C 1.856 178.503 176.519 0.213 0.000 1.221 138 W CA 1.954 59.440 57.345 0.235 0.000 1.266 138 W CB -0.948 28.724 29.460 0.353 0.000 1.150 138 W HN 0.224 nan 8.180 nan 0.000 0.496 139 Y N 1.500 121.826 120.300 0.043 0.000 2.200 139 Y HA -0.192 4.357 4.550 -0.001 0.000 0.290 139 Y C 2.129 177.951 175.900 -0.129 0.000 1.137 139 Y CA 2.677 60.617 58.100 -0.266 0.000 1.163 139 Y CB -0.945 37.467 38.460 -0.081 0.000 0.988 139 Y HN 0.003 nan 8.280 nan 0.000 0.518 140 N N -0.563 118.196 118.700 0.098 0.000 2.244 140 N HA -0.159 4.581 4.740 -0.001 0.000 0.183 140 N C 1.643 177.109 175.510 -0.073 0.000 1.016 140 N CA 1.225 54.274 53.050 -0.001 0.000 0.866 140 N CB -0.059 38.492 38.487 0.105 0.000 0.980 140 N HN 0.346 nan 8.380 nan 0.000 0.430 141 Q N -0.441 119.346 119.800 -0.023 0.000 2.123 141 Q HA 0.054 4.393 4.340 -0.001 0.000 0.196 141 Q C 0.467 176.422 176.000 -0.075 0.000 0.958 141 Q CA 1.104 56.896 55.803 -0.018 0.000 0.841 141 Q CB -0.049 28.724 28.738 0.059 0.000 0.915 141 Q HN 0.434 nan 8.270 nan 0.000 0.455 142 T N -1.815 112.651 114.554 -0.146 0.000 3.504 142 T HA 0.298 4.647 4.350 -0.001 0.000 0.286 142 T C -2.333 172.151 174.700 -0.361 0.000 1.530 142 T CA -1.559 60.435 62.100 -0.177 0.000 1.652 142 T CB 1.311 70.140 68.868 -0.066 0.000 0.895 142 T HN -0.099 nan 8.240 nan 0.000 0.674 143 P HA -0.075 nan 4.420 nan 0.000 0.217 143 P C 1.193 178.228 177.300 -0.442 0.000 1.150 143 P CA 1.062 63.763 63.100 -0.665 0.000 0.832 143 P CB 0.201 31.529 31.700 -0.621 0.000 0.787 144 N N -0.278 118.259 118.700 -0.273 0.000 2.142 144 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 144 N C 1.969 177.376 175.510 -0.172 0.000 1.023 144 N CA 0.850 53.785 53.050 -0.192 0.000 0.852 144 N CB -0.767 37.638 38.487 -0.136 0.000 0.998 144 N HN 0.168 nan 8.380 nan 0.000 0.424 145 R N 0.861 121.271 120.500 -0.150 0.000 2.075 145 R HA 0.037 4.376 4.340 -0.001 0.000 0.232 145 R C 1.926 178.165 176.300 -0.102 0.000 1.126 145 R CA 1.218 57.276 56.100 -0.069 0.000 0.963 145 R CB -0.207 30.103 30.300 0.017 0.000 0.858 145 R HN 0.166 nan 8.270 nan 0.000 0.435 146 A N 1.553 124.162 122.820 -0.351 0.000 1.908 146 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 146 A C 2.022 179.457 177.584 -0.247 0.000 1.181 146 A CA 1.638 53.263 52.037 -0.687 0.000 0.627 146 A CB -0.358 17.828 19.000 -1.356 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.445 147 K N -0.708 119.601 120.400 -0.152 0.000 2.097 147 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 147 K C 2.310 178.907 176.600 -0.004 0.000 1.049 147 K CA 1.431 57.715 56.287 -0.005 0.000 0.933 147 K CB -0.201 32.285 32.500 -0.023 0.000 0.717 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.441 120.903 120.500 -0.063 0.000 2.081 148 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 148 R C 2.334 178.698 176.300 0.106 0.000 1.131 148 R CA 1.201 57.240 56.100 -0.102 0.000 0.960 148 R CB -0.377 29.706 30.300 -0.361 0.000 0.856 148 R HN 0.015 nan 8.270 nan 0.000 0.436 149 V N 1.323 121.356 119.914 0.197 0.000 2.358 149 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 149 V C 2.257 178.489 176.094 0.229 0.000 1.047 149 V CA 1.590 64.038 62.300 0.248 0.000 1.035 149 V CB -0.351 31.736 31.823 0.440 0.000 0.658 149 V HN 0.253 nan 8.190 nan 0.000 0.452 150 I N 0.071 120.836 120.570 0.325 0.000 2.208 150 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 150 I C 2.524 178.779 176.117 0.229 0.000 1.097 150 I CA 1.888 63.407 61.300 0.366 0.000 1.363 150 I CB -0.613 37.554 38.000 0.279 0.000 1.051 150 I HN 0.293 nan 8.210 nan 0.000 0.413 151 T N -0.113 114.517 114.554 0.128 0.000 2.833 151 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 151 T C 1.877 176.587 174.700 0.017 0.000 1.054 151 T CA 1.853 63.993 62.100 0.068 0.000 1.135 151 T CB -0.244 68.645 68.868 0.035 0.000 0.869 151 T HN 0.396 nan 8.240 nan 0.000 0.466 152 T N 1.470 116.020 114.554 -0.006 0.000 2.777 152 T HA -0.006 4.343 4.350 -0.001 0.000 0.266 152 T C 1.510 176.067 174.700 -0.237 0.000 1.040 152 T CA 0.919 62.918 62.100 -0.167 0.000 1.141 152 T CB -0.395 68.348 68.868 -0.209 0.000 0.868 152 T HN 0.269 nan 8.240 nan 0.000 0.444 153 F N 1.275 121.165 119.950 -0.100 0.000 2.186 153 F HA 0.145 4.671 4.527 -0.001 0.000 0.299 153 F C 2.530 178.186 175.800 -0.239 0.000 1.090 153 F CA 0.440 58.346 58.000 -0.157 0.000 1.307 153 F CB -0.403 38.615 39.000 0.030 0.000 1.019 153 F HN -0.028 nan 8.300 nan 0.000 0.489 154 R N -0.133 120.431 120.500 0.107 0.000 2.073 154 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 154 R C 2.161 178.374 176.300 -0.145 0.000 1.134 154 R CA 2.117 58.247 56.100 0.050 0.000 0.952 154 R CB -0.365 29.992 30.300 0.095 0.000 0.850 154 R HN 0.398 nan 8.270 nan 0.000 0.433 155 T N -4.572 109.873 114.554 -0.182 0.000 3.015 155 T HA 0.188 4.537 4.350 -0.001 0.000 0.250 155 T C 1.285 175.788 174.700 -0.329 0.000 1.057 155 T CA 0.507 62.480 62.100 -0.213 0.000 1.066 155 T CB 0.646 69.442 68.868 -0.121 0.000 0.959 155 T HN 0.383 nan 8.240 nan 0.000 0.488 156 G N 1.912 110.461 108.800 -0.418 0.000 2.179 156 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.257 156 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.257 156 G C 0.225 174.883 174.900 -0.403 0.000 1.010 156 G CA 0.811 45.634 45.100 -0.461 0.000 0.736 156 G HN 1.260 nan 8.290 nan 0.000 0.513 157 T N -4.562 109.783 114.554 -0.350 0.000 2.926 157 T HA 0.580 4.929 4.350 -0.001 0.000 0.289 157 T C 0.381 174.889 174.700 -0.320 0.000 1.054 157 T CA -0.601 61.323 62.100 -0.293 0.000 1.015 157 T CB 1.386 70.191 68.868 -0.105 0.000 1.167 157 T HN 0.294 nan 8.240 nan 0.000 0.526 158 W N 0.383 121.681 121.300 -0.004 0.000 3.391 158 W HA 0.251 4.910 4.660 -0.001 0.000 0.372 158 W C 0.797 177.375 176.519 0.098 0.000 1.171 158 W CA -0.592 56.786 57.345 0.054 0.000 1.862 158 W CB 0.004 29.479 29.460 0.025 0.000 1.048 158 W HN 0.731 nan 8.180 nan 0.000 0.726 159 D N 0.738 121.268 120.400 0.215 0.000 2.182 159 D HA -0.201 4.438 4.640 -0.001 0.000 0.201 159 D C 2.195 178.567 176.300 0.121 0.000 0.986 159 D CA 1.568 55.656 54.000 0.146 0.000 0.847 159 D CB -0.429 40.412 40.800 0.068 0.000 0.942 159 D HN 0.218 nan 8.370 nan 0.000 0.467 160 A N -0.650 122.242 122.820 0.120 0.000 2.119 160 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 160 A C 1.266 178.746 177.584 -0.173 0.000 1.153 160 A CA 0.714 52.721 52.037 -0.050 0.000 0.692 160 A CB -0.445 18.489 19.000 -0.110 0.000 0.799 160 A HN 0.256 nan 8.150 nan 0.000 0.458 161 Y N -0.294 120.076 120.300 0.117 0.000 2.467 161 Y HA 0.253 4.802 4.550 -0.002 0.000 0.250 161 Y C 0.918 176.843 175.900 0.042 0.000 1.155 161 Y CA -0.055 58.096 58.100 0.085 0.000 1.249 161 Y CB 0.344 38.878 38.460 0.123 0.000 1.146 161 Y HN 0.133 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.094 0.000 0.838 162 K CB 0.000 32.564 32.500 0.107 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543