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 3c8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRDCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.854 176.300 -0.743 0.000 1.140 1 M CA 0.000 54.788 55.300 -0.854 0.000 0.988 1 M CB 0.000 31.523 32.600 -1.796 0.000 1.302 2 N N -0.479 117.847 118.700 -0.623 0.000 3.020 2 N HA 0.427 5.166 4.740 -0.001 0.000 0.248 2 N C -0.130 175.244 175.510 -0.228 0.000 1.480 2 N CA -0.841 52.050 53.050 -0.265 0.000 0.874 2 N CB 0.661 39.117 38.487 -0.051 0.000 1.433 2 N HN 0.551 nan 8.380 nan 0.000 0.530 3 I N -0.213 120.304 120.570 -0.088 0.000 2.194 3 I HA -0.089 4.080 4.170 -0.001 0.000 0.246 3 I C 1.176 177.116 176.117 -0.295 0.000 1.093 3 I CA 1.518 62.698 61.300 -0.200 0.000 1.355 3 I CB -0.542 37.285 38.000 -0.287 0.000 1.046 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.787 120.653 119.950 -0.140 0.000 2.113 4 F HA -0.164 4.363 4.527 -0.001 0.000 0.297 4 F C 2.511 178.353 175.800 0.069 0.000 1.103 4 F CA 1.782 59.740 58.000 -0.070 0.000 1.248 4 F CB -0.727 38.197 39.000 -0.127 0.000 0.999 4 F HN 0.104 nan 8.300 nan 0.000 0.475 5 E N -0.119 120.144 120.200 0.105 0.000 2.077 5 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 5 E C 2.213 178.762 176.600 -0.086 0.000 0.989 5 E CA 1.276 57.670 56.400 -0.011 0.000 0.800 5 E CB -0.264 29.347 29.700 -0.148 0.000 0.746 5 E HN 0.412 nan 8.360 nan 0.000 0.452 6 M N 0.667 120.137 119.600 -0.218 0.000 2.067 6 M HA -0.193 4.286 4.480 -0.001 0.000 0.260 6 M C 2.123 178.354 176.300 -0.115 0.000 1.069 6 M CA 1.566 56.671 55.300 -0.325 0.000 1.117 6 M CB -0.031 32.337 32.600 -0.387 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.257 120.919 121.223 -0.079 0.000 2.141 7 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 7 L C 2.613 179.448 176.870 -0.057 0.000 1.094 7 L CA 0.986 55.776 54.840 -0.083 0.000 0.763 7 L CB -0.606 41.336 42.059 -0.195 0.000 0.908 7 L HN 0.337 nan 8.230 nan 0.000 0.437 8 R N 0.840 121.347 120.500 0.011 0.000 2.096 8 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 8 R C 1.982 178.265 176.300 -0.028 0.000 1.127 8 R CA 1.582 57.638 56.100 -0.073 0.000 0.968 8 R CB -0.488 29.822 30.300 0.017 0.000 0.861 8 R HN 0.273 nan 8.270 nan 0.000 0.440 9 I N 0.391 120.980 120.570 0.031 0.000 2.202 9 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 9 I C 1.407 177.578 176.117 0.090 0.000 1.091 9 I CA 1.521 62.870 61.300 0.080 0.000 1.368 9 I CB -0.248 37.860 38.000 0.180 0.000 1.058 9 I HN 0.171 nan 8.210 nan 0.000 0.410 10 D N 0.356 120.831 120.400 0.124 0.000 2.183 10 D HA -0.121 4.518 4.640 -0.001 0.000 0.203 10 D C 2.014 178.362 176.300 0.081 0.000 0.969 10 D CA 1.025 55.100 54.000 0.124 0.000 0.842 10 D CB -0.031 40.874 40.800 0.175 0.000 0.957 10 D HN 0.363 nan 8.370 nan 0.000 0.484 11 E N 0.023 120.246 120.200 0.038 0.000 2.389 11 E HA 0.216 4.565 4.350 -0.001 0.000 0.199 11 E C 1.379 177.985 176.600 0.009 0.000 0.978 11 E CA 0.432 56.866 56.400 0.057 0.000 0.912 11 E CB 0.818 30.551 29.700 0.055 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.736 110.512 108.800 -0.041 0.000 2.750 12 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.228 12 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.228 12 G C -0.876 173.967 174.900 -0.094 0.000 1.367 12 G CA -0.076 44.981 45.100 -0.071 0.000 0.871 12 G HN 0.201 nan 8.290 nan 0.000 0.560 13 L N -0.176 120.988 121.223 -0.098 0.000 2.476 13 L HA 0.839 5.178 4.340 -0.001 0.000 0.269 13 L C -0.231 176.592 176.870 -0.078 0.000 0.965 13 L CA -0.691 54.105 54.840 -0.074 0.000 0.845 13 L CB 1.700 43.720 42.059 -0.066 0.000 1.259 13 L HN 0.819 nan 8.230 nan 0.000 0.403 14 R N 5.633 126.110 120.500 -0.038 0.000 2.575 14 R HA 0.498 4.837 4.340 -0.001 0.000 0.293 14 R C -0.041 176.316 176.300 0.096 0.000 0.983 14 R CA -0.744 55.335 56.100 -0.036 0.000 0.887 14 R CB 1.952 32.106 30.300 -0.243 0.000 1.184 14 R HN 0.727 nan 8.270 nan 0.000 0.445 15 L N 1.291 122.553 121.223 0.066 0.000 2.592 15 L HA 0.195 4.534 4.340 -0.001 0.000 0.227 15 L C 0.186 177.111 176.870 0.091 0.000 1.127 15 L CA 0.706 55.590 54.840 0.074 0.000 0.884 15 L CB -0.121 41.963 42.059 0.040 0.000 1.065 15 L HN 0.345 nan 8.230 nan 0.000 0.457 16 K N 0.195 120.670 120.400 0.125 0.000 2.318 16 K HA 0.492 4.811 4.320 -0.001 0.000 0.249 16 K C -0.320 176.406 176.600 0.210 0.000 0.942 16 K CA -0.668 55.695 56.287 0.126 0.000 0.808 16 K CB 2.543 35.101 32.500 0.096 0.000 1.189 16 K HN -0.123 nan 8.250 nan 0.000 0.428 17 I N 4.240 124.895 120.570 0.143 0.000 2.919 17 I HA -0.117 4.052 4.170 -0.001 0.000 0.303 17 I C -0.176 176.095 176.117 0.257 0.000 1.221 17 I CA 0.668 62.050 61.300 0.137 0.000 1.444 17 I CB -0.266 37.752 38.000 0.031 0.000 1.331 17 I HN 0.583 nan 8.210 nan 0.000 0.572 18 Y N 4.478 124.879 120.300 0.169 0.000 2.644 18 Y HA 0.631 5.180 4.550 -0.002 0.000 0.338 18 Y C -1.149 174.854 175.900 0.172 0.000 1.119 18 Y CA -1.551 56.642 58.100 0.154 0.000 1.060 18 Y CB 0.991 39.505 38.460 0.091 0.000 1.294 18 Y HN 0.250 nan 8.280 nan 0.000 0.472 19 K N 2.233 122.763 120.400 0.216 0.000 2.159 19 K HA 0.212 4.532 4.320 -0.001 0.000 0.266 19 K C -0.938 175.736 176.600 0.124 0.000 0.975 19 K CA -0.794 55.497 56.287 0.006 0.000 0.865 19 K CB 1.228 33.679 32.500 -0.082 0.000 1.087 19 K HN 0.866 nan 8.250 nan 0.000 0.446 20 D N 0.495 120.904 120.400 0.015 0.000 2.440 20 D HA -0.063 4.576 4.640 -0.001 0.000 0.269 20 D C 1.168 177.493 176.300 0.041 0.000 1.249 20 D CA -0.234 53.838 54.000 0.120 0.000 1.055 20 D CB 0.022 40.882 40.800 0.101 0.000 1.104 20 D HN 0.563 nan 8.370 nan 0.000 0.561 21 T N -3.022 111.566 114.554 0.057 0.000 2.897 21 T HA -0.156 4.193 4.350 -0.001 0.000 0.271 21 T C 1.069 175.723 174.700 -0.075 0.000 1.084 21 T CA 0.996 63.099 62.100 0.006 0.000 1.123 21 T CB -0.261 68.628 68.868 0.034 0.000 0.865 21 T HN 0.419 nan 8.240 nan 0.000 0.496 22 E N 0.775 120.881 120.200 -0.156 0.000 2.479 22 E HA 0.248 4.597 4.350 -0.001 0.000 0.193 22 E C 1.613 177.847 176.600 -0.610 0.000 1.049 22 E CA 0.536 56.719 56.400 -0.362 0.000 0.870 22 E CB 0.212 29.654 29.700 -0.431 0.000 0.944 22 E HN 0.754 nan 8.360 nan 0.000 0.492 23 G N 1.131 109.675 108.800 -0.427 0.000 2.157 23 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.239 23 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.239 23 G C -0.035 174.606 174.900 -0.432 0.000 0.982 23 G CA -0.060 44.805 45.100 -0.392 0.000 0.650 23 G HN 0.291 nan 8.290 nan 0.000 0.527 24 Y N -0.339 119.853 120.300 -0.181 0.000 2.299 24 Y HA 0.533 5.082 4.550 -0.001 0.000 0.326 24 Y C 1.046 176.794 175.900 -0.253 0.000 1.164 24 Y CA -1.265 56.701 58.100 -0.223 0.000 1.234 24 Y CB 0.646 39.036 38.460 -0.117 0.000 1.219 24 Y HN 0.173 nan 8.280 nan 0.000 0.497 25 Y N 2.017 122.367 120.300 0.082 0.000 2.632 25 Y HA 0.103 4.652 4.550 -0.002 0.000 0.329 25 Y C 0.484 176.298 175.900 -0.144 0.000 1.174 25 Y CA 0.371 58.441 58.100 -0.050 0.000 1.469 25 Y CB 0.371 38.820 38.460 -0.019 0.000 1.242 25 Y HN 0.556 nan 8.280 nan 0.000 0.540 26 T N 4.737 119.184 114.554 -0.178 0.000 2.864 26 T HA 0.678 5.028 4.350 -0.001 0.000 0.299 26 T C -1.305 173.113 174.700 -0.470 0.000 1.166 26 T CA -0.726 61.146 62.100 -0.380 0.000 1.007 26 T CB 2.157 70.620 68.868 -0.676 0.000 1.219 26 T HN 0.529 nan 8.240 nan 0.000 0.506 27 I N -0.511 119.982 120.570 -0.128 0.000 3.093 27 I HA 0.585 4.754 4.170 -0.001 0.000 0.308 27 I C 0.570 176.861 176.117 0.289 0.000 1.303 27 I CA 0.379 61.765 61.300 0.142 0.000 0.975 27 I CB 1.607 39.684 38.000 0.127 0.000 1.286 27 I HN 0.927 nan 8.210 nan 0.000 0.459 28 G N 4.164 113.138 108.800 0.291 0.000 2.556 28 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.283 28 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.283 28 G C -0.134 174.872 174.900 0.176 0.000 1.177 28 G CA 0.420 45.632 45.100 0.187 0.000 0.978 28 G HN 0.742 nan 8.290 nan 0.000 0.554 29 I N 2.721 123.342 120.570 0.085 0.000 2.318 29 I HA 0.489 4.658 4.170 -0.001 0.000 0.285 29 I C 1.380 177.609 176.117 0.187 0.000 1.127 29 I CA 1.047 62.310 61.300 -0.061 0.000 1.243 29 I CB 0.370 37.974 38.000 -0.661 0.000 1.498 29 I HN 1.798 nan 8.210 nan 0.000 0.535 30 G N 2.782 111.769 108.800 0.312 0.000 2.198 30 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.260 30 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.260 30 G C 0.232 175.285 174.900 0.255 0.000 1.025 30 G CA 0.034 45.355 45.100 0.368 0.000 0.769 30 G HN 0.725 nan 8.290 nan 0.000 0.507 31 H N -0.268 118.889 119.070 0.146 0.000 3.004 31 H HA 0.502 5.057 4.556 -0.001 0.000 0.267 31 H C 0.770 176.089 175.328 -0.016 0.000 1.165 31 H CA -0.760 55.320 56.048 0.054 0.000 1.450 31 H CB 0.271 30.084 29.762 0.085 0.000 1.488 31 H HN 0.384 nan 8.280 nan 0.000 0.478 32 L N 5.444 126.405 121.223 -0.437 0.000 2.499 32 L HA 0.037 4.376 4.340 -0.001 0.000 0.273 32 L C -0.145 176.540 176.870 -0.308 0.000 1.195 32 L CA 0.543 55.206 54.840 -0.296 0.000 0.882 32 L CB 0.286 42.195 42.059 -0.249 0.000 1.133 32 L HN 0.863 nan 8.230 nan 0.000 0.483 33 L N 3.082 124.248 121.223 -0.096 0.000 2.286 33 L HA 0.276 4.615 4.340 -0.001 0.000 0.203 33 L C 0.787 177.641 176.870 -0.027 0.000 1.068 33 L CA 0.713 55.546 54.840 -0.011 0.000 0.811 33 L CB 0.044 42.139 42.059 0.060 0.000 0.989 33 L HN 0.816 nan 8.230 nan 0.000 0.467 34 T N -1.985 112.559 114.554 -0.016 0.000 2.827 34 T HA 0.187 4.536 4.350 -0.001 0.000 0.328 34 T C -0.459 174.185 174.700 -0.093 0.000 1.598 34 T CA -0.640 61.434 62.100 -0.042 0.000 1.043 34 T CB 1.447 70.333 68.868 0.030 0.000 1.447 34 T HN -0.052 nan 8.240 nan 0.000 0.491 35 K N 0.989 121.255 120.400 -0.223 0.000 2.367 35 K HA 0.180 4.499 4.320 -0.001 0.000 0.194 35 K C 0.965 177.533 176.600 -0.054 0.000 1.027 35 K CA -0.042 55.987 56.287 -0.431 0.000 1.075 35 K CB 0.422 32.543 32.500 -0.633 0.000 0.845 35 K HN 0.507 nan 8.250 nan 0.000 0.529 36 S N 2.282 117.992 115.700 0.016 0.000 2.576 36 S HA 0.101 4.570 4.470 -0.001 0.000 0.276 36 S C -1.516 173.189 174.600 0.176 0.000 1.339 36 S CA -1.276 56.973 58.200 0.082 0.000 1.039 36 S CB 0.817 64.055 63.200 0.064 0.000 0.902 36 S HN -0.017 nan 8.310 nan 0.000 0.516 37 P HA 0.033 nan 4.420 nan 0.000 0.233 37 P C 0.244 177.719 177.300 0.290 0.000 1.167 37 P CA 0.222 63.426 63.100 0.173 0.000 0.770 37 P CB -0.067 31.693 31.700 0.100 0.000 0.837 38 S N 0.480 116.312 115.700 0.220 0.000 2.448 38 S HA 0.143 4.612 4.470 -0.001 0.000 0.279 38 S C 1.118 175.751 174.600 0.056 0.000 1.195 38 S CA -0.675 57.610 58.200 0.141 0.000 1.051 38 S CB -0.064 63.173 63.200 0.062 0.000 0.948 38 S HN -0.118 nan 8.310 nan 0.000 0.493 39 L N 6.129 127.311 121.223 -0.068 0.000 2.201 39 L HA 0.037 4.376 4.340 -0.001 0.000 0.212 39 L C 1.740 178.447 176.870 -0.273 0.000 1.105 39 L CA 1.785 56.347 54.840 -0.463 0.000 0.775 39 L CB -0.608 41.263 42.059 -0.313 0.000 0.913 39 L HN 0.606 nan 8.230 nan 0.000 0.440 40 N N -0.093 118.534 118.700 -0.121 0.000 2.216 40 N HA -0.050 4.689 4.740 -0.001 0.000 0.183 40 N C 1.861 177.328 175.510 -0.073 0.000 1.017 40 N CA 1.317 54.317 53.050 -0.084 0.000 0.861 40 N CB -0.337 38.125 38.487 -0.041 0.000 0.986 40 N HN 0.492 nan 8.380 nan 0.000 0.428 41 A N 0.674 123.462 122.820 -0.052 0.000 1.908 41 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 41 A C 2.288 179.845 177.584 -0.045 0.000 1.181 41 A CA 1.966 53.987 52.037 -0.027 0.000 0.627 41 A CB -0.947 18.059 19.000 0.009 0.000 0.818 41 A HN 0.307 nan 8.150 nan 0.000 0.445 42 A N -0.427 122.334 122.820 -0.099 0.000 1.933 42 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 42 A C 2.105 179.629 177.584 -0.100 0.000 1.175 42 A CA 1.849 53.819 52.037 -0.112 0.000 0.628 42 A CB -0.400 18.421 19.000 -0.298 0.000 0.814 42 A HN 0.536 nan 8.150 nan 0.000 0.444 43 K N -0.400 119.924 120.400 -0.126 0.000 2.097 43 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 43 K C 2.461 179.035 176.600 -0.044 0.000 1.049 43 K CA 1.318 57.555 56.287 -0.082 0.000 0.933 43 K CB -0.164 32.286 32.500 -0.084 0.000 0.717 43 K HN 0.484 nan 8.250 nan 0.000 0.442 44 S N 0.911 116.587 115.700 -0.039 0.000 2.355 44 S HA -0.156 4.314 4.470 -0.001 0.000 0.222 44 S C 1.809 176.402 174.600 -0.010 0.000 1.031 44 S CA 1.159 59.346 58.200 -0.021 0.000 0.993 44 S CB -0.113 63.076 63.200 -0.018 0.000 0.859 44 S HN 0.181 nan 8.310 nan 0.000 0.453 45 E N 0.982 121.178 120.200 -0.007 0.000 2.085 45 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 45 E C 2.083 178.697 176.600 0.023 0.000 0.994 45 E CA 0.989 57.396 56.400 0.012 0.000 0.801 45 E CB -0.739 28.973 29.700 0.020 0.000 0.743 45 E HN 0.493 nan 8.360 nan 0.000 0.453 46 L N 1.943 123.174 121.223 0.013 0.000 1.989 46 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 46 L C 1.586 178.457 176.870 0.002 0.000 1.071 46 L CA 2.028 56.877 54.840 0.014 0.000 0.749 46 L CB -0.649 41.412 42.059 0.002 0.000 0.890 46 L HN -0.074 nan 8.230 nan 0.000 0.431 47 D N -0.420 119.978 120.400 -0.004 0.000 2.117 47 D HA -0.233 4.406 4.640 -0.001 0.000 0.197 47 D C 2.161 178.459 176.300 -0.003 0.000 0.987 47 D CA 1.561 55.557 54.000 -0.006 0.000 0.829 47 D CB -0.102 40.693 40.800 -0.008 0.000 0.961 47 D HN 0.456 nan 8.370 nan 0.000 0.460 48 K N 0.625 121.026 120.400 0.000 0.000 2.057 48 K HA -0.062 4.257 4.320 -0.001 0.000 0.207 48 K C 1.940 178.542 176.600 0.004 0.000 1.049 48 K CA 1.368 57.657 56.287 0.003 0.000 0.931 48 K CB -0.043 32.461 32.500 0.007 0.000 0.714 48 K HN 0.025 nan 8.250 nan 0.000 0.440 49 A N 1.000 123.823 122.820 0.006 0.000 1.930 49 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 49 A C 1.975 179.543 177.584 -0.027 0.000 1.175 49 A CA 1.106 53.139 52.037 -0.007 0.000 0.627 49 A CB -0.284 18.706 19.000 -0.015 0.000 0.815 49 A HN 0.325 nan 8.150 nan 0.000 0.443 50 I N -1.494 119.062 120.570 -0.024 0.000 2.852 50 I HA 0.112 4.281 4.170 -0.001 0.000 0.264 50 I C 1.734 177.844 176.117 -0.011 0.000 1.179 50 I CA 1.385 62.672 61.300 -0.022 0.000 1.480 50 I CB -1.401 36.589 38.000 -0.018 0.000 1.111 50 I HN 0.517 nan 8.210 nan 0.000 0.441 51 G N 2.907 111.703 108.800 -0.008 0.000 2.165 51 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.226 51 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.226 51 G C 0.326 175.224 174.900 -0.004 0.000 1.035 51 G CA 0.429 45.526 45.100 -0.005 0.000 0.744 51 G HN 0.628 nan 8.290 nan 0.000 0.501 52 R N -1.697 118.801 120.500 -0.005 0.000 2.741 52 R HA 0.329 4.668 4.340 -0.001 0.000 0.276 52 R C -1.508 174.790 176.300 -0.004 0.000 1.028 52 R CA -0.974 55.124 56.100 -0.004 0.000 0.865 52 R CB 0.065 30.363 30.300 -0.003 0.000 1.268 52 R HN 0.034 nan 8.270 nan 0.000 0.475 53 N N 0.573 119.271 118.700 -0.004 0.000 2.415 53 N HA 0.166 4.906 4.740 -0.001 0.000 0.246 53 N C -0.047 175.460 175.510 -0.004 0.000 1.078 53 N CA -0.224 52.822 53.050 -0.005 0.000 0.942 53 N CB 1.113 39.597 38.487 -0.005 0.000 1.140 53 N HN 0.441 nan 8.380 nan 0.000 0.501 54 C N 1.247 120.544 119.300 -0.005 0.000 2.590 54 C HA 0.086 4.545 4.460 -0.001 0.000 0.272 54 C C 1.442 176.430 174.990 -0.003 0.000 1.338 54 C CA -0.243 58.774 59.018 -0.002 0.000 1.746 54 C CB -1.214 26.526 27.740 -0.001 0.000 2.020 54 C HN 0.867 nan 8.230 nan 0.000 0.531 55 N N -0.106 118.590 118.700 -0.008 0.000 2.747 55 N HA -0.147 4.592 4.740 -0.001 0.000 0.249 55 N C 0.758 176.263 175.510 -0.008 0.000 1.107 55 N CA 1.479 54.524 53.050 -0.008 0.000 0.707 55 N CB -1.375 37.110 38.487 -0.004 0.000 1.054 55 N HN 0.897 nan 8.380 nan 0.000 0.555 56 G N -2.512 106.281 108.800 -0.011 0.000 2.184 56 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.264 56 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.264 56 G C 0.248 175.157 174.900 0.017 0.000 0.975 56 G CA 1.110 46.205 45.100 -0.008 0.000 0.642 56 G HN 1.614 nan 8.290 nan 0.000 0.536 57 V N 0.087 120.011 119.914 0.017 0.000 2.876 57 V HA 0.913 5.032 4.120 -0.001 0.000 0.312 57 V C -0.038 176.070 176.094 0.023 0.000 1.085 57 V CA -0.542 61.774 62.300 0.028 0.000 0.945 57 V CB 2.128 33.967 31.823 0.027 0.000 1.017 57 V HN 1.115 nan 8.190 nan 0.000 0.428 58 I N 1.821 122.410 120.570 0.031 0.000 3.239 58 I HA 0.869 5.038 4.170 -0.001 0.000 0.314 58 I C 0.047 176.179 176.117 0.024 0.000 1.126 58 I CA -0.484 60.830 61.300 0.024 0.000 0.973 58 I CB 2.205 40.220 38.000 0.024 0.000 1.252 58 I HN 0.829 nan 8.210 nan 0.000 0.463 59 T N -1.241 113.324 114.554 0.019 0.000 2.902 59 T HA 0.313 4.663 4.350 -0.001 0.000 0.280 59 T C 0.739 175.453 174.700 0.022 0.000 0.992 59 T CA -0.471 61.640 62.100 0.017 0.000 1.015 59 T CB 1.797 70.672 68.868 0.012 0.000 1.044 59 T HN 0.917 nan 8.240 nan 0.000 0.520 60 K N 0.288 120.700 120.400 0.019 0.000 2.103 60 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 60 K C 1.491 178.108 176.600 0.029 0.000 1.048 60 K CA 1.835 58.135 56.287 0.022 0.000 0.930 60 K CB -0.247 32.261 32.500 0.015 0.000 0.716 60 K HN 0.642 nan 8.250 nan 0.000 0.444 61 D N 0.580 120.994 120.400 0.022 0.000 2.144 61 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 61 D C 1.654 177.972 176.300 0.029 0.000 0.978 61 D CA 1.136 55.150 54.000 0.022 0.000 0.833 61 D CB 0.051 40.858 40.800 0.012 0.000 0.961 61 D HN 0.424 nan 8.370 nan 0.000 0.470 62 E N 0.950 121.165 120.200 0.024 0.000 2.072 62 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 62 E C 2.200 178.820 176.600 0.034 0.000 0.985 62 E CA 0.799 57.211 56.400 0.020 0.000 0.801 62 E CB -0.011 29.695 29.700 0.010 0.000 0.750 62 E HN 0.150 nan 8.360 nan 0.000 0.452 63 A N 1.416 124.264 122.820 0.046 0.000 1.883 63 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 63 A C 1.939 179.602 177.584 0.131 0.000 1.186 63 A CA 1.697 53.776 52.037 0.070 0.000 0.624 63 A CB -0.475 18.559 19.000 0.057 0.000 0.822 63 A HN 0.163 nan 8.150 nan 0.000 0.444 64 E N -0.735 119.543 120.200 0.130 0.000 2.110 64 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 64 E C 2.061 178.781 176.600 0.199 0.000 0.988 64 E CA 1.415 57.939 56.400 0.206 0.000 0.804 64 E CB -0.074 29.702 29.700 0.126 0.000 0.745 64 E HN 0.678 nan 8.360 nan 0.000 0.458 65 K N 0.883 121.350 120.400 0.112 0.000 2.026 65 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 65 K C 1.977 178.642 176.600 0.109 0.000 1.048 65 K CA 0.953 57.288 56.287 0.081 0.000 0.929 65 K CB -0.063 32.459 32.500 0.037 0.000 0.713 65 K HN 0.059 nan 8.250 nan 0.000 0.439 66 L N 0.165 121.445 121.223 0.096 0.000 2.046 66 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 66 L C 2.382 179.421 176.870 0.281 0.000 1.077 66 L CA 1.469 56.348 54.840 0.065 0.000 0.747 66 L CB -0.454 41.542 42.059 -0.104 0.000 0.896 66 L HN 0.292 nan 8.230 nan 0.000 0.432 67 F N 1.036 121.087 119.950 0.169 0.000 2.102 67 F HA -0.294 4.232 4.527 -0.001 0.000 0.298 67 F C 2.221 178.226 175.800 0.341 0.000 1.105 67 F CA 1.755 59.929 58.000 0.291 0.000 1.239 67 F CB -0.038 39.119 39.000 0.262 0.000 0.991 67 F HN 0.173 nan 8.300 nan 0.000 0.474 68 N N -0.129 118.724 118.700 0.256 0.000 2.120 68 N HA -0.241 4.498 4.740 -0.001 0.000 0.188 68 N C 1.655 177.256 175.510 0.153 0.000 1.024 68 N CA 1.578 54.730 53.050 0.170 0.000 0.852 68 N CB -0.197 38.332 38.487 0.070 0.000 1.003 68 N HN 0.438 nan 8.380 nan 0.000 0.424 69 Q N 0.372 120.260 119.800 0.147 0.000 2.084 69 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 69 Q C 1.085 177.169 176.000 0.140 0.000 0.978 69 Q CA 1.142 57.015 55.803 0.117 0.000 0.844 69 Q CB 0.060 28.855 28.738 0.094 0.000 0.898 69 Q HN 0.391 nan 8.270 nan 0.000 0.426 70 D N -0.190 120.346 120.400 0.227 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 70 D C 1.946 178.391 176.300 0.242 0.000 0.978 70 D CA 0.857 55.003 54.000 0.244 0.000 0.833 70 D CB -0.076 40.960 40.800 0.393 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.470 71 V N 0.958 120.993 119.914 0.201 0.000 2.358 71 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 71 V C 2.123 178.221 176.094 0.008 0.000 1.047 71 V CA 1.843 64.153 62.300 0.017 0.000 1.035 71 V CB -0.449 31.102 31.823 -0.453 0.000 0.658 71 V HN 0.110 nan 8.190 nan 0.000 0.452 72 D N 0.373 120.796 120.400 0.038 0.000 2.123 72 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 72 D C 2.104 178.412 176.300 0.014 0.000 0.992 72 D CA 1.599 55.616 54.000 0.029 0.000 0.833 72 D CB -0.150 40.678 40.800 0.047 0.000 0.954 72 D HN 0.367 nan 8.370 nan 0.000 0.455 73 A N 0.419 123.257 122.820 0.029 0.000 1.902 73 A HA 0.017 4.336 4.320 -0.001 0.000 0.217 73 A C 2.389 179.966 177.584 -0.011 0.000 1.181 73 A CA 2.205 54.247 52.037 0.007 0.000 0.623 73 A CB -1.135 17.871 19.000 0.011 0.000 0.818 73 A HN 0.353 nan 8.150 nan 0.000 0.443 74 A N -0.547 122.280 122.820 0.011 0.000 1.877 74 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 74 A C 2.246 179.801 177.584 -0.048 0.000 1.186 74 A CA 1.850 53.890 52.037 0.005 0.000 0.620 74 A CB -1.014 18.045 19.000 0.099 0.000 0.822 74 A HN 0.402 nan 8.150 nan 0.000 0.443 75 V N -0.171 119.703 119.914 -0.066 0.000 2.295 75 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 75 V C 2.727 178.721 176.094 -0.167 0.000 1.049 75 V CA 2.315 64.524 62.300 -0.152 0.000 1.024 75 V CB -0.820 30.935 31.823 -0.112 0.000 0.648 75 V HN 0.442 nan 8.190 nan 0.000 0.447 76 R N 0.874 121.317 120.500 -0.094 0.000 2.091 76 R HA -0.099 4.240 4.340 -0.001 0.000 0.238 76 R C 2.338 178.590 176.300 -0.080 0.000 1.136 76 R CA 1.579 57.634 56.100 -0.076 0.000 0.959 76 R CB -1.512 28.763 30.300 -0.040 0.000 0.856 76 R HN 0.543 nan 8.270 nan 0.000 0.437 77 G N 0.002 108.759 108.800 -0.071 0.000 2.418 77 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 77 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 77 G C 1.597 176.450 174.900 -0.079 0.000 1.158 77 G CA 0.728 45.790 45.100 -0.062 0.000 0.771 77 G HN 0.301 nan 8.290 nan 0.000 0.545 78 I N 0.398 120.896 120.570 -0.120 0.000 2.179 78 I HA -0.138 4.031 4.170 -0.001 0.000 0.242 78 I C 2.629 178.657 176.117 -0.147 0.000 1.088 78 I CA 0.809 62.021 61.300 -0.147 0.000 1.357 78 I CB -0.122 37.715 38.000 -0.271 0.000 1.051 78 I HN 0.120 nan 8.210 nan 0.000 0.409 79 L N 0.065 121.177 121.223 -0.186 0.000 2.265 79 L HA -0.156 4.184 4.340 -0.001 0.000 0.215 79 L C 2.354 179.186 176.870 -0.063 0.000 1.117 79 L CA 1.103 55.866 54.840 -0.129 0.000 0.782 79 L CB -0.497 41.485 42.059 -0.129 0.000 0.914 79 L HN 0.239 nan 8.230 nan 0.000 0.441 80 R N -0.855 119.610 120.500 -0.057 0.000 2.280 80 R HA 0.061 4.400 4.340 -0.001 0.000 0.195 80 R C 0.708 176.993 176.300 -0.025 0.000 0.935 80 R CA -0.124 55.956 56.100 -0.034 0.000 1.033 80 R CB -0.103 30.178 30.300 -0.032 0.000 0.964 80 R HN 0.221 nan 8.270 nan 0.000 0.489 81 N N 1.163 119.845 118.700 -0.029 0.000 2.422 81 N HA 0.088 4.827 4.740 -0.001 0.000 0.264 81 N C 0.507 176.015 175.510 -0.004 0.000 1.063 81 N CA 0.069 53.109 53.050 -0.016 0.000 0.959 81 N CB 1.654 40.130 38.487 -0.018 0.000 1.087 81 N HN 0.056 nan 8.380 nan 0.000 0.483 82 A N 4.440 127.260 122.820 0.000 0.000 2.019 82 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 82 A C 1.692 179.284 177.584 0.013 0.000 1.164 82 A CA 1.432 53.473 52.037 0.007 0.000 0.644 82 A CB 0.009 19.012 19.000 0.005 0.000 0.805 82 A HN 0.690 nan 8.150 nan 0.000 0.449 83 K N -0.214 120.194 120.400 0.014 0.000 2.211 83 K HA 0.266 4.585 4.320 -0.001 0.000 0.201 83 K C 1.531 178.149 176.600 0.030 0.000 1.052 83 K CA 0.646 56.945 56.287 0.020 0.000 0.973 83 K CB -0.315 32.197 32.500 0.020 0.000 0.766 83 K HN 0.455 nan 8.250 nan 0.000 0.466 84 L N 0.646 121.885 121.223 0.027 0.000 2.127 84 L HA 0.079 4.419 4.340 -0.001 0.000 0.203 84 L C 2.440 179.353 176.870 0.071 0.000 1.080 84 L CA 0.750 55.616 54.840 0.043 0.000 0.768 84 L CB -0.345 41.725 42.059 0.019 0.000 0.924 84 L HN 0.105 nan 8.230 nan 0.000 0.444 85 K N 0.697 121.124 120.400 0.045 0.000 2.059 85 K HA -0.204 4.115 4.320 -0.001 0.000 0.212 85 K C -0.526 176.143 176.600 0.115 0.000 1.050 85 K CA 1.965 58.292 56.287 0.068 0.000 0.927 85 K CB -0.848 31.670 32.500 0.030 0.000 0.714 85 K HN 0.164 nan 8.250 nan 0.000 0.447 86 P HA -0.129 nan 4.420 nan 0.000 0.216 86 P C 1.418 178.770 177.300 0.087 0.000 1.150 86 P CA 1.035 64.177 63.100 0.071 0.000 0.837 86 P CB 0.024 31.750 31.700 0.043 0.000 0.786 87 V N -1.367 118.606 119.914 0.098 0.000 2.307 87 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 87 V C 2.407 178.588 176.094 0.145 0.000 1.045 87 V CA 1.602 63.964 62.300 0.104 0.000 1.024 87 V CB -1.532 30.346 31.823 0.092 0.000 0.651 87 V HN 0.006 nan 8.190 nan 0.000 0.449 88 Y N 1.487 121.819 120.300 0.054 0.000 2.165 88 Y HA -0.267 4.282 4.550 -0.003 0.000 0.286 88 Y C 2.350 178.281 175.900 0.052 0.000 1.155 88 Y CA 2.098 60.232 58.100 0.058 0.000 1.164 88 Y CB -0.206 38.278 38.460 0.040 0.000 0.978 88 Y HN 0.299 nan 8.280 nan 0.000 0.513 89 D N -0.894 119.620 120.400 0.191 0.000 2.178 89 D HA -0.152 4.487 4.640 -0.001 0.000 0.202 89 D C 2.389 178.705 176.300 0.026 0.000 0.974 89 D CA 1.555 55.615 54.000 0.099 0.000 0.841 89 D CB -0.398 40.469 40.800 0.112 0.000 0.953 89 D HN 0.478 nan 8.370 nan 0.000 0.478 90 S N -0.558 115.167 115.700 0.041 0.000 2.489 90 S HA 0.012 4.481 4.470 -0.001 0.000 0.228 90 S C 1.018 175.647 174.600 0.049 0.000 0.995 90 S CA -0.070 58.154 58.200 0.040 0.000 0.934 90 S CB -0.136 63.091 63.200 0.046 0.000 0.771 90 S HN 0.083 nan 8.310 nan 0.000 0.522 91 L N 2.956 124.189 121.223 0.017 0.000 2.421 91 L HA 0.359 4.698 4.340 -0.001 0.000 0.263 91 L C 0.546 177.381 176.870 -0.059 0.000 1.122 91 L CA -0.918 53.942 54.840 0.034 0.000 0.804 91 L CB 0.576 42.645 42.059 0.017 0.000 1.150 91 L HN 0.407 nan 8.230 nan 0.000 0.457 92 D N 1.179 121.551 120.400 -0.045 0.000 2.371 92 D HA 0.057 4.696 4.640 -0.001 0.000 0.242 92 D C 0.776 176.985 176.300 -0.151 0.000 1.218 92 D CA -0.109 53.838 54.000 -0.089 0.000 0.945 92 D CB 1.345 42.091 40.800 -0.091 0.000 1.137 92 D HN 0.580 nan 8.370 nan 0.000 0.464 93 A N 0.843 123.588 122.820 -0.126 0.000 1.908 93 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 93 A C 2.372 179.865 177.584 -0.152 0.000 1.181 93 A CA 1.612 53.578 52.037 -0.118 0.000 0.627 93 A CB -0.893 18.084 19.000 -0.039 0.000 0.818 93 A HN 0.454 nan 8.150 nan 0.000 0.445 94 V N -0.103 119.674 119.914 -0.229 0.000 2.270 94 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 94 V C 2.595 178.403 176.094 -0.477 0.000 1.043 94 V CA 2.214 64.241 62.300 -0.454 0.000 1.014 94 V CB -0.835 30.595 31.823 -0.655 0.000 0.645 94 V HN 0.531 nan 8.190 nan 0.000 0.447 95 R N -0.057 120.221 120.500 -0.371 0.000 2.120 95 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 95 R C 2.049 178.224 176.300 -0.208 0.000 1.123 95 R CA 1.537 57.459 56.100 -0.296 0.000 0.975 95 R CB -0.468 29.740 30.300 -0.154 0.000 0.866 95 R HN 0.510 nan 8.270 nan 0.000 0.446 96 D N 0.280 120.559 120.400 -0.202 0.000 2.182 96 D HA -0.150 4.489 4.640 -0.001 0.000 0.201 96 D C 1.790 178.055 176.300 -0.058 0.000 0.986 96 D CA 0.961 54.846 54.000 -0.191 0.000 0.847 96 D CB -0.203 40.318 40.800 -0.464 0.000 0.942 96 D HN 0.252 nan 8.370 nan 0.000 0.467 97 C N 0.793 120.016 119.300 -0.128 0.000 2.425 97 C HA -0.038 4.421 4.460 -0.001 0.000 0.277 97 C C 2.871 177.756 174.990 -0.174 0.000 1.280 97 C CA 0.707 59.674 59.018 -0.084 0.000 1.744 97 C CB -0.962 26.777 27.740 -0.002 0.000 1.989 97 C HN 0.365 nan 8.230 nan 0.000 0.491 98 A N -0.017 122.568 122.820 -0.393 0.000 1.933 98 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 98 A C 2.024 179.376 177.584 -0.387 0.000 1.175 98 A CA 1.536 53.195 52.037 -0.630 0.000 0.628 98 A CB -0.568 17.489 19.000 -1.570 0.000 0.814 98 A HN 0.497 nan 8.150 nan 0.000 0.444 99 L N -0.078 121.074 121.223 -0.119 0.000 2.056 99 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 99 L C 2.200 179.127 176.870 0.094 0.000 1.078 99 L CA 1.564 56.516 54.840 0.187 0.000 0.749 99 L CB -0.383 41.869 42.059 0.321 0.000 0.901 99 L HN 0.432 nan 8.230 nan 0.000 0.433 100 I N -0.378 120.241 120.570 0.083 0.000 2.226 100 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 100 I C 2.371 178.525 176.117 0.062 0.000 1.100 100 I CA 1.301 62.641 61.300 0.067 0.000 1.374 100 I CB -0.610 37.418 38.000 0.047 0.000 1.057 100 I HN 0.435 nan 8.210 nan 0.000 0.413 101 N N 1.369 120.078 118.700 0.014 0.000 2.069 101 N HA -0.212 4.527 4.740 -0.001 0.000 0.191 101 N C 1.970 177.541 175.510 0.103 0.000 1.031 101 N CA 1.829 54.906 53.050 0.046 0.000 0.852 101 N CB -0.117 38.386 38.487 0.027 0.000 1.018 101 N HN 0.283 nan 8.380 nan 0.000 0.423 102 M N -0.004 119.602 119.600 0.011 0.000 2.080 102 M HA -0.146 4.333 4.480 -0.001 0.000 0.260 102 M C 2.233 178.483 176.300 -0.082 0.000 1.068 102 M CA 1.166 56.385 55.300 -0.135 0.000 1.109 102 M CB -0.202 32.204 32.600 -0.323 0.000 1.342 102 M HN -0.043 nan 8.290 nan 0.000 0.405 103 V N -0.281 119.623 119.914 -0.016 0.000 2.407 103 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 103 V C 2.080 178.213 176.094 0.065 0.000 1.055 103 V CA 1.760 64.060 62.300 -0.001 0.000 1.049 103 V CB -0.763 31.064 31.823 0.007 0.000 0.662 103 V HN 0.374 nan 8.190 nan 0.000 0.455 104 F N 0.542 120.481 119.950 -0.018 0.000 2.171 104 F HA -0.215 4.311 4.527 -0.002 0.000 0.300 104 F C 2.528 178.349 175.800 0.034 0.000 1.090 104 F CA 2.283 60.295 58.000 0.020 0.000 1.293 104 F CB -0.073 38.958 39.000 0.052 0.000 1.013 104 F HN 0.137 nan 8.300 nan 0.000 0.486 105 Q N 0.007 119.980 119.800 0.289 0.000 2.096 105 Q HA -0.125 4.214 4.340 -0.001 0.000 0.197 105 Q C 1.865 177.917 176.000 0.087 0.000 0.964 105 Q CA 1.704 57.639 55.803 0.220 0.000 0.838 105 Q CB 0.006 28.901 28.738 0.262 0.000 0.906 105 Q HN 0.617 nan 8.270 nan 0.000 0.444 106 M N -2.738 116.868 119.600 0.011 0.000 2.306 106 M HA 0.429 4.908 4.480 -0.001 0.000 0.292 106 M C 0.399 176.683 176.300 -0.026 0.000 1.018 106 M CA 0.385 55.682 55.300 -0.005 0.000 1.007 106 M CB 1.540 34.117 32.600 -0.039 0.000 1.510 106 M HN 0.077 nan 8.290 nan 0.000 0.537 107 G N 2.244 111.016 108.800 -0.047 0.000 2.733 107 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.686 107 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.686 107 G C -0.082 174.793 174.900 -0.042 0.000 1.373 107 G CA 0.129 45.197 45.100 -0.053 0.000 0.838 107 G HN 0.641 nan 8.290 nan 0.000 0.588 108 E N -0.508 119.669 120.200 -0.038 0.000 2.058 108 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 108 E C 2.476 179.069 176.600 -0.011 0.000 0.997 108 E CA 2.219 58.602 56.400 -0.028 0.000 0.801 108 E CB -0.239 29.443 29.700 -0.030 0.000 0.746 108 E HN 0.601 nan 8.360 nan 0.000 0.450 109 T N -0.280 114.270 114.554 -0.007 0.000 2.684 109 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 109 T C 1.616 176.338 174.700 0.036 0.000 1.036 109 T CA 1.364 63.470 62.100 0.010 0.000 1.148 109 T CB -0.687 68.183 68.868 0.003 0.000 0.863 109 T HN 0.465 nan 8.240 nan 0.000 0.436 110 G N 0.819 109.641 108.800 0.037 0.000 2.446 110 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 110 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 110 G C 1.704 176.690 174.900 0.143 0.000 1.168 110 G CA 1.093 46.246 45.100 0.088 0.000 0.771 110 G HN 0.451 nan 8.290 nan 0.000 0.551 111 V N 1.645 121.566 119.914 0.011 0.000 2.358 111 V HA -0.091 4.028 4.120 -0.001 0.000 0.246 111 V C 3.316 179.460 176.094 0.083 0.000 1.047 111 V CA 1.826 64.085 62.300 -0.067 0.000 1.035 111 V CB -0.945 30.781 31.823 -0.162 0.000 0.658 111 V HN 0.466 nan 8.190 nan 0.000 0.452 112 A N 0.691 123.548 122.820 0.062 0.000 2.076 112 A HA -0.108 4.211 4.320 -0.001 0.000 0.220 112 A C 2.221 179.866 177.584 0.102 0.000 1.160 112 A CA 1.709 53.785 52.037 0.065 0.000 0.653 112 A CB -0.921 18.099 19.000 0.034 0.000 0.801 112 A HN 0.578 nan 8.150 nan 0.000 0.455 113 G N -2.294 106.598 108.800 0.153 0.000 2.848 113 G HA2 0.129 4.089 3.960 -0.001 0.000 0.208 113 G HA3 0.129 4.089 3.960 -0.001 0.000 0.208 113 G C 0.515 175.471 174.900 0.094 0.000 1.152 113 G CA -0.057 45.109 45.100 0.111 0.000 0.789 113 G HN 0.456 nan 8.290 nan 0.000 0.531 114 F N 1.914 121.846 119.950 -0.030 0.000 2.954 114 F HA 0.173 4.699 4.527 -0.003 0.000 0.300 114 F C 2.042 177.822 175.800 -0.034 0.000 1.206 114 F CA -0.458 57.524 58.000 -0.031 0.000 1.345 114 F CB 0.009 38.976 39.000 -0.056 0.000 1.206 114 F HN -0.035 nan 8.300 nan 0.000 0.537 115 T N -0.488 114.113 114.554 0.077 0.000 2.620 115 T HA -0.292 4.057 4.350 -0.001 0.000 0.267 115 T C 1.976 176.690 174.700 0.023 0.000 1.044 115 T CA 1.883 64.007 62.100 0.038 0.000 1.161 115 T CB -0.143 68.730 68.868 0.007 0.000 0.862 115 T HN 0.369 nan 8.240 nan 0.000 0.438 116 N N 0.933 119.637 118.700 0.006 0.000 2.120 116 N HA -0.038 4.701 4.740 -0.001 0.000 0.188 116 N C 2.224 177.736 175.510 0.004 0.000 1.024 116 N CA 1.230 54.277 53.050 -0.004 0.000 0.852 116 N CB -0.553 37.923 38.487 -0.019 0.000 1.003 116 N HN 0.333 nan 8.380 nan 0.000 0.424 117 S N 1.380 117.105 115.700 0.042 0.000 2.368 117 S HA 0.038 4.507 4.470 -0.001 0.000 0.224 117 S C 2.186 176.770 174.600 -0.027 0.000 1.029 117 S CA 0.547 58.766 58.200 0.032 0.000 0.988 117 S CB -0.252 63.025 63.200 0.128 0.000 0.838 117 S HN 0.237 nan 8.310 nan 0.000 0.462 118 L N 1.044 122.268 121.223 0.002 0.000 2.046 118 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 118 L C 2.807 179.658 176.870 -0.032 0.000 1.077 118 L CA 1.347 56.174 54.840 -0.022 0.000 0.747 118 L CB -0.467 41.602 42.059 0.016 0.000 0.896 118 L HN 0.256 nan 8.230 nan 0.000 0.432 119 R N 0.132 120.617 120.500 -0.024 0.000 2.081 119 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 119 R C 2.351 178.610 176.300 -0.068 0.000 1.131 119 R CA 1.592 57.669 56.100 -0.038 0.000 0.960 119 R CB -0.143 30.139 30.300 -0.031 0.000 0.856 119 R HN 0.291 nan 8.270 nan 0.000 0.436 120 M N 0.269 119.825 119.600 -0.074 0.000 2.117 120 M HA -0.173 4.306 4.480 -0.001 0.000 0.262 120 M C 2.200 178.403 176.300 -0.162 0.000 1.065 120 M CA 1.490 56.724 55.300 -0.110 0.000 1.114 120 M CB -0.127 32.424 32.600 -0.082 0.000 1.361 120 M HN 0.195 nan 8.290 nan 0.000 0.408 121 L N -0.498 120.654 121.223 -0.118 0.000 2.046 121 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 121 L C 2.577 179.381 176.870 -0.109 0.000 1.077 121 L CA 1.409 56.202 54.840 -0.078 0.000 0.747 121 L CB -0.641 41.382 42.059 -0.060 0.000 0.896 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N -0.196 119.557 119.800 -0.078 0.000 2.096 122 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 122 Q C 2.046 177.969 176.000 -0.129 0.000 0.982 122 Q CA 1.584 57.350 55.803 -0.061 0.000 0.850 122 Q CB 0.066 28.779 28.738 -0.041 0.000 0.901 122 Q HN 0.531 nan 8.270 nan 0.000 0.422 123 Q N -0.189 119.502 119.800 -0.181 0.000 2.444 123 Q HA -0.018 4.321 4.340 -0.001 0.000 0.206 123 Q C -0.413 175.357 176.000 -0.383 0.000 0.948 123 Q CA 0.288 55.961 55.803 -0.218 0.000 0.946 123 Q CB 0.372 29.001 28.738 -0.182 0.000 1.027 123 Q HN 0.224 nan 8.270 nan 0.000 0.513 124 K N 0.214 120.233 120.400 -0.635 0.000 3.129 124 K HA -0.192 4.127 4.320 -0.001 0.000 0.273 124 K C -0.671 175.105 176.600 -1.374 0.000 1.123 124 K CA 0.557 56.008 56.287 -1.393 0.000 0.800 124 K CB -1.401 30.581 32.500 -0.864 0.000 1.238 124 K HN 0.245 nan 8.250 nan 0.000 0.492 125 R N 0.372 120.395 120.500 -0.795 0.000 3.171 125 R HA 0.113 4.452 4.340 -0.001 0.000 0.241 125 R C 0.740 176.886 176.300 -0.257 0.000 1.421 125 R CA -0.370 55.462 56.100 -0.447 0.000 1.444 125 R CB -0.213 29.941 30.300 -0.243 0.000 1.247 125 R HN 0.276 nan 8.270 nan 0.000 0.636 126 W N 0.822 122.118 121.300 -0.008 0.000 2.317 126 W HA -0.218 4.442 4.660 0.000 0.000 0.318 126 W C 1.252 177.776 176.519 0.009 0.000 1.227 126 W CA 0.566 57.914 57.345 0.005 0.000 1.269 126 W CB -0.107 29.365 29.460 0.020 0.000 1.155 126 W HN 0.371 nan 8.180 nan 0.000 0.484 127 D N 0.116 120.648 120.400 0.221 0.000 2.144 127 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 127 D C 1.804 178.150 176.300 0.077 0.000 0.978 127 D CA 1.510 55.587 54.000 0.130 0.000 0.833 127 D CB -0.494 40.359 40.800 0.089 0.000 0.961 127 D HN 0.274 nan 8.370 nan 0.000 0.470 128 E N 0.424 120.648 120.200 0.040 0.000 2.077 128 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 128 E C 2.093 178.704 176.600 0.017 0.000 0.989 128 E CA 1.096 57.502 56.400 0.009 0.000 0.800 128 E CB -0.080 29.605 29.700 -0.026 0.000 0.746 128 E HN 0.212 nan 8.360 nan 0.000 0.452 129 A N 1.420 124.257 122.820 0.028 0.000 1.902 129 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 129 A C 2.403 180.025 177.584 0.062 0.000 1.181 129 A CA 1.779 53.831 52.037 0.026 0.000 0.623 129 A CB -0.820 18.189 19.000 0.016 0.000 0.818 129 A HN 0.303 nan 8.150 nan 0.000 0.443 130 A N -0.574 122.308 122.820 0.103 0.000 1.883 130 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 130 A C 2.254 179.869 177.584 0.053 0.000 1.186 130 A CA 1.966 54.072 52.037 0.114 0.000 0.624 130 A CB -1.039 18.037 19.000 0.127 0.000 0.822 130 A HN 0.425 nan 8.150 nan 0.000 0.444 131 V N 1.109 121.038 119.914 0.025 0.000 2.343 131 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 131 V C 2.521 178.604 176.094 -0.017 0.000 1.051 131 V CA 2.157 64.446 62.300 -0.018 0.000 1.036 131 V CB -0.940 30.875 31.823 -0.013 0.000 0.654 131 V HN 0.752 nan 8.190 nan 0.000 0.451 132 N N 0.203 118.913 118.700 0.016 0.000 2.120 132 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 132 N C 1.898 177.463 175.510 0.093 0.000 1.024 132 N CA 1.435 54.503 53.050 0.030 0.000 0.852 132 N CB -0.085 38.418 38.487 0.028 0.000 1.003 132 N HN 0.429 nan 8.380 nan 0.000 0.424 133 L N 0.821 122.138 121.223 0.157 0.000 2.127 133 L HA -0.124 4.215 4.340 -0.001 0.000 0.211 133 L C 2.489 179.551 176.870 0.321 0.000 1.089 133 L CA 1.206 56.259 54.840 0.356 0.000 0.757 133 L CB -0.349 41.953 42.059 0.405 0.000 0.899 133 L HN 0.181 nan 8.230 nan 0.000 0.434 134 A N -0.693 122.131 122.820 0.007 0.000 2.119 134 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 134 A C 1.271 178.722 177.584 -0.221 0.000 1.153 134 A CA 0.677 52.472 52.037 -0.403 0.000 0.692 134 A CB -0.213 18.295 19.000 -0.820 0.000 0.799 134 A HN 0.242 nan 8.150 nan 0.000 0.458 135 K N 1.955 122.328 120.400 -0.044 0.000 2.278 135 K HA 0.219 4.538 4.320 -0.001 0.000 0.237 135 K C -0.596 176.040 176.600 0.061 0.000 1.229 135 K CA 0.321 56.608 56.287 0.001 0.000 1.155 135 K CB -0.347 32.142 32.500 -0.018 0.000 1.590 135 K HN 0.522 nan 8.250 nan 0.000 0.290 136 S N -1.048 114.746 115.700 0.157 0.000 2.565 136 S HA 0.266 4.735 4.470 -0.001 0.000 0.269 136 S C 0.552 175.311 174.600 0.264 0.000 1.153 136 S CA -1.145 57.177 58.200 0.204 0.000 0.835 136 S CB 2.082 65.530 63.200 0.414 0.000 1.122 136 S HN 0.495 nan 8.310 nan 0.000 0.462 137 R N -0.117 120.518 120.500 0.226 0.000 2.091 137 R HA -0.121 4.218 4.340 -0.001 0.000 0.238 137 R C 1.899 178.381 176.300 0.304 0.000 1.136 137 R CA 2.105 58.334 56.100 0.215 0.000 0.959 137 R CB -0.524 29.882 30.300 0.177 0.000 0.856 137 R HN 0.786 nan 8.270 nan 0.000 0.437 138 W N 0.695 122.128 121.300 0.222 0.000 2.302 138 W HA -0.328 4.332 4.660 -0.000 0.000 0.320 138 W C 1.890 178.541 176.519 0.220 0.000 1.241 138 W CA 2.055 59.544 57.345 0.239 0.000 1.264 138 W CB -0.976 28.696 29.460 0.354 0.000 1.154 138 W HN 0.234 nan 8.180 nan 0.000 0.483 139 Y N 1.450 121.738 120.300 -0.021 0.000 2.200 139 Y HA -0.197 4.352 4.550 -0.001 0.000 0.290 139 Y C 2.131 177.941 175.900 -0.150 0.000 1.137 139 Y CA 2.682 60.609 58.100 -0.288 0.000 1.163 139 Y CB -0.971 37.425 38.460 -0.107 0.000 0.988 139 Y HN 0.035 nan 8.280 nan 0.000 0.518 140 N N -0.715 118.017 118.700 0.053 0.000 2.331 140 N HA -0.152 4.587 4.740 -0.001 0.000 0.180 140 N C 1.605 177.066 175.510 -0.082 0.000 1.019 140 N CA 1.130 54.164 53.050 -0.026 0.000 0.881 140 N CB -0.007 38.530 38.487 0.085 0.000 0.972 140 N HN 0.358 nan 8.380 nan 0.000 0.435 141 Q N -0.518 119.258 119.800 -0.041 0.000 2.204 141 Q HA 0.069 4.408 4.340 -0.001 0.000 0.198 141 Q C 0.473 176.422 176.000 -0.085 0.000 0.946 141 Q CA 1.032 56.816 55.803 -0.031 0.000 0.859 141 Q CB 0.176 28.942 28.738 0.046 0.000 0.946 141 Q HN 0.402 nan 8.270 nan 0.000 0.474 142 T N -1.697 112.763 114.554 -0.156 0.000 3.504 142 T HA 0.282 4.631 4.350 -0.001 0.000 0.286 142 T C -2.291 172.193 174.700 -0.360 0.000 1.530 142 T CA -1.522 60.469 62.100 -0.182 0.000 1.652 142 T CB 1.290 70.115 68.868 -0.071 0.000 0.895 142 T HN -0.103 nan 8.240 nan 0.000 0.674 143 P HA -0.122 nan 4.420 nan 0.000 0.216 143 P C 1.087 178.131 177.300 -0.428 0.000 1.150 143 P CA 1.153 63.864 63.100 -0.648 0.000 0.837 143 P CB 0.119 31.435 31.700 -0.639 0.000 0.786 144 N N -0.518 118.023 118.700 -0.266 0.000 2.142 144 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 144 N C 2.177 177.592 175.510 -0.159 0.000 1.023 144 N CA 0.535 53.476 53.050 -0.182 0.000 0.852 144 N CB -0.311 38.098 38.487 -0.130 0.000 0.998 144 N HN 0.054 nan 8.380 nan 0.000 0.424 145 R N 1.071 121.489 120.500 -0.137 0.000 2.066 145 R HA -0.033 4.306 4.340 -0.001 0.000 0.232 145 R C 2.154 178.403 176.300 -0.084 0.000 1.131 145 R CA 1.295 57.364 56.100 -0.052 0.000 0.955 145 R CB -0.228 30.097 30.300 0.042 0.000 0.851 145 R HN 0.176 nan 8.270 nan 0.000 0.432 146 A N 1.466 124.083 122.820 -0.337 0.000 1.908 146 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 146 A C 2.010 179.479 177.584 -0.191 0.000 1.181 146 A CA 1.717 53.367 52.037 -0.646 0.000 0.627 146 A CB -0.371 17.867 19.000 -1.270 0.000 0.818 146 A HN 0.356 nan 8.150 nan 0.000 0.445 147 K N -0.723 119.607 120.400 -0.117 0.000 2.097 147 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 147 K C 2.324 178.927 176.600 0.005 0.000 1.049 147 K CA 1.456 57.751 56.287 0.014 0.000 0.933 147 K CB -0.197 32.295 32.500 -0.013 0.000 0.717 147 K HN 0.411 nan 8.250 nan 0.000 0.442 148 R N 0.433 120.899 120.500 -0.058 0.000 2.081 148 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 148 R C 2.335 178.681 176.300 0.076 0.000 1.131 148 R CA 1.281 57.310 56.100 -0.118 0.000 0.960 148 R CB -0.409 29.656 30.300 -0.392 0.000 0.856 148 R HN 0.021 nan 8.270 nan 0.000 0.436 149 V N 1.329 121.349 119.914 0.176 0.000 2.307 149 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 149 V C 2.264 178.483 176.094 0.209 0.000 1.045 149 V CA 1.642 64.074 62.300 0.220 0.000 1.024 149 V CB -0.361 31.710 31.823 0.412 0.000 0.651 149 V HN 0.260 nan 8.190 nan 0.000 0.449 150 I N 0.041 120.809 120.570 0.331 0.000 2.226 150 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 150 I C 2.521 178.780 176.117 0.237 0.000 1.100 150 I CA 1.788 63.321 61.300 0.389 0.000 1.374 150 I CB -0.598 37.582 38.000 0.300 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 T N -0.078 114.551 114.554 0.126 0.000 2.788 151 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 151 T C 1.892 176.598 174.700 0.009 0.000 1.044 151 T CA 1.903 64.040 62.100 0.061 0.000 1.139 151 T CB -0.276 68.607 68.868 0.025 0.000 0.867 151 T HN 0.384 nan 8.240 nan 0.000 0.454 152 T N 1.370 115.914 114.554 -0.017 0.000 2.746 152 T HA 0.015 4.364 4.350 -0.001 0.000 0.267 152 T C 1.591 176.160 174.700 -0.220 0.000 1.039 152 T CA 1.002 62.996 62.100 -0.175 0.000 1.142 152 T CB -0.508 68.222 68.868 -0.231 0.000 0.866 152 T HN 0.389 nan 8.240 nan 0.000 0.444 153 F N 0.940 120.827 119.950 -0.104 0.000 2.146 153 F HA -0.007 4.519 4.527 -0.001 0.000 0.298 153 F C 2.841 178.501 175.800 -0.233 0.000 1.096 153 F CA 0.759 58.675 58.000 -0.140 0.000 1.275 153 F CB -0.056 38.968 39.000 0.041 0.000 1.008 153 F HN -0.047 nan 8.300 nan 0.000 0.480 154 R N 0.075 120.640 120.500 0.108 0.000 2.075 154 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 154 R C 2.176 178.369 176.300 -0.179 0.000 1.126 154 R CA 1.996 58.122 56.100 0.042 0.000 0.963 154 R CB -0.398 29.962 30.300 0.101 0.000 0.858 154 R HN 0.347 nan 8.270 nan 0.000 0.435 155 T N -4.522 109.913 114.554 -0.198 0.000 3.037 155 T HA 0.174 4.523 4.350 -0.001 0.000 0.252 155 T C 1.297 175.795 174.700 -0.337 0.000 1.073 155 T CA 0.601 62.564 62.100 -0.229 0.000 1.091 155 T CB 0.691 69.483 68.868 -0.127 0.000 0.935 155 T HN 0.384 nan 8.240 nan 0.000 0.488 156 G N 1.763 110.308 108.800 -0.425 0.000 2.166 156 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 156 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 156 G C 0.282 174.945 174.900 -0.395 0.000 0.986 156 G CA 0.920 45.748 45.100 -0.452 0.000 0.683 156 G HN 1.239 nan 8.290 nan 0.000 0.527 157 T N -4.582 109.766 114.554 -0.343 0.000 2.910 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.287 157 T C 0.335 174.839 174.700 -0.326 0.000 1.050 157 T CA -0.484 61.450 62.100 -0.278 0.000 1.011 157 T CB 1.417 70.225 68.868 -0.100 0.000 1.195 157 T HN 0.288 nan 8.240 nan 0.000 0.540 158 W N 0.312 121.613 121.300 0.001 0.000 3.223 158 W HA 0.267 4.926 4.660 -0.001 0.000 0.389 158 W C 0.798 177.374 176.519 0.094 0.000 1.118 158 W CA -0.570 56.809 57.345 0.058 0.000 1.902 158 W CB 0.086 29.562 29.460 0.027 0.000 1.094 158 W HN 0.727 nan 8.180 nan 0.000 0.666 159 D N 0.851 121.366 120.400 0.193 0.000 2.158 159 D HA -0.233 4.406 4.640 -0.001 0.000 0.197 159 D C 2.193 178.563 176.300 0.117 0.000 0.995 159 D CA 1.755 55.835 54.000 0.134 0.000 0.846 159 D CB -0.597 40.239 40.800 0.059 0.000 0.941 159 D HN 0.216 nan 8.370 nan 0.000 0.456 160 A N -0.632 122.253 122.820 0.108 0.000 2.172 160 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 160 A C 1.300 178.773 177.584 -0.186 0.000 1.154 160 A CA 0.755 52.759 52.037 -0.056 0.000 0.701 160 A CB -0.507 18.412 19.000 -0.134 0.000 0.789 160 A HN 0.285 nan 8.150 nan 0.000 0.465 161 Y N -1.142 119.234 120.300 0.128 0.000 2.467 161 Y HA 0.278 4.827 4.550 -0.002 0.000 0.250 161 Y C 0.423 176.359 175.900 0.059 0.000 1.155 161 Y CA -0.286 57.876 58.100 0.103 0.000 1.249 161 Y CB 0.402 38.959 38.460 0.162 0.000 1.146 161 Y HN -0.039 nan 8.280 nan 0.000 0.524 162 K N 1.320 121.825 120.400 0.174 0.000 2.339 162 K HA 0.122 4.441 4.320 -0.001 0.000 0.286 162 K C 0.098 176.729 176.600 0.051 0.000 1.050 162 K CA 0.376 56.725 56.287 0.103 0.000 0.956 162 K CB -0.122 32.438 32.500 0.100 0.000 0.990 162 K HN 0.244 nan 8.250 nan 0.000 0.475 163 N N 1.260 119.981 118.700 0.036 0.000 2.921 163 N HA -0.175 4.564 4.740 -0.001 0.000 0.248 163 N C -1.113 174.402 175.510 0.009 0.000 1.118 163 N CA 0.020 53.080 53.050 0.016 0.000 0.740 163 N CB -0.677 37.815 38.487 0.009 0.000 1.091 163 N HN 0.310 nan 8.380 nan 0.000 0.553 164 L N 0.000 121.236 121.223 0.022 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.851 54.840 0.018 0.000 0.813 164 L CB 0.000 42.077 42.059 0.031 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502