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 162l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LAQKRWDEAA 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 0.000 175.763 176.300 -0.896 0.000 1.140 1 M CA 0.000 54.787 55.300 -0.855 0.000 0.988 1 M CB 0.000 31.734 32.600 -1.443 0.000 1.302 2 N N 1.952 120.219 118.700 -0.721 0.000 3.039 2 N HA 0.484 5.223 4.740 -0.001 0.000 0.257 2 N C -0.104 175.247 175.510 -0.265 0.000 1.497 2 N CA -0.698 52.147 53.050 -0.342 0.000 0.861 2 N CB 0.285 38.735 38.487 -0.062 0.000 1.479 2 N HN 0.600 nan 8.380 nan 0.000 0.547 3 I N -0.296 120.227 120.570 -0.079 0.000 2.194 3 I HA -0.075 4.094 4.170 -0.001 0.000 0.246 3 I C 1.151 177.102 176.117 -0.277 0.000 1.093 3 I CA 1.509 62.699 61.300 -0.183 0.000 1.355 3 I CB -0.537 37.318 38.000 -0.241 0.000 1.046 3 I HN 0.608 nan 8.210 nan 0.000 0.413 4 F N 0.853 120.724 119.950 -0.131 0.000 2.113 4 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 4 F C 2.517 178.351 175.800 0.057 0.000 1.103 4 F CA 1.802 59.769 58.000 -0.055 0.000 1.248 4 F CB -0.765 38.173 39.000 -0.103 0.000 0.999 4 F HN 0.104 nan 8.300 nan 0.000 0.475 5 E N -0.161 120.102 120.200 0.105 0.000 2.106 5 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 5 E C 2.197 178.742 176.600 -0.092 0.000 0.984 5 E CA 1.170 57.564 56.400 -0.010 0.000 0.806 5 E CB -0.261 29.358 29.700 -0.136 0.000 0.750 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.694 120.157 119.600 -0.228 0.000 2.067 6 M HA -0.186 4.294 4.480 -0.001 0.000 0.260 6 M C 2.136 178.358 176.300 -0.131 0.000 1.069 6 M CA 1.555 56.648 55.300 -0.344 0.000 1.117 6 M CB -0.026 32.320 32.600 -0.425 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.242 120.922 121.223 -0.098 0.000 2.191 7 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 7 L C 2.570 179.397 176.870 -0.071 0.000 1.103 7 L CA 1.000 55.780 54.840 -0.101 0.000 0.769 7 L CB -0.535 41.376 42.059 -0.247 0.000 0.908 7 L HN 0.350 nan 8.230 nan 0.000 0.438 8 R N 0.605 121.105 120.500 -0.000 0.000 2.115 8 R HA -0.110 4.229 4.340 -0.001 0.000 0.230 8 R C 2.008 178.287 176.300 -0.036 0.000 1.111 8 R CA 1.381 57.430 56.100 -0.085 0.000 0.976 8 R CB -0.317 29.983 30.300 0.000 0.000 0.870 8 R HN 0.255 nan 8.270 nan 0.000 0.445 9 I N 0.453 121.038 120.570 0.026 0.000 2.286 9 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 9 I C 1.422 177.585 176.117 0.077 0.000 1.104 9 I CA 1.391 62.734 61.300 0.071 0.000 1.397 9 I CB -0.196 37.906 38.000 0.170 0.000 1.072 9 I HN 0.182 nan 8.210 nan 0.000 0.417 10 D N 0.441 120.909 120.400 0.114 0.000 2.144 10 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 10 D C 2.066 178.408 176.300 0.071 0.000 0.978 10 D CA 1.147 55.216 54.000 0.116 0.000 0.833 10 D CB -0.050 40.852 40.800 0.169 0.000 0.961 10 D HN 0.339 nan 8.370 nan 0.000 0.470 11 E N -0.094 120.124 120.200 0.029 0.000 2.307 11 E HA 0.224 4.573 4.350 -0.001 0.000 0.195 11 E C 1.393 177.994 176.600 0.002 0.000 0.975 11 E CA 0.539 56.966 56.400 0.046 0.000 0.878 11 E CB 0.684 30.408 29.700 0.040 0.000 0.845 11 E HN 0.204 nan 8.360 nan 0.000 0.488 12 G N 1.481 110.253 108.800 -0.048 0.000 2.725 12 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.220 12 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.220 12 G C -1.060 173.785 174.900 -0.093 0.000 1.357 12 G CA -0.165 44.890 45.100 -0.075 0.000 0.866 12 G HN 0.176 nan 8.290 nan 0.000 0.548 13 L N -0.036 121.132 121.223 -0.092 0.000 2.476 13 L HA 0.854 5.193 4.340 -0.001 0.000 0.269 13 L C -0.192 176.641 176.870 -0.063 0.000 0.965 13 L CA -0.703 54.098 54.840 -0.065 0.000 0.845 13 L CB 1.672 43.696 42.059 -0.058 0.000 1.259 13 L HN 0.798 nan 8.230 nan 0.000 0.403 14 R N 5.660 126.153 120.500 -0.013 0.000 2.532 14 R HA 0.485 4.824 4.340 -0.001 0.000 0.297 14 R C -0.024 176.341 176.300 0.108 0.000 0.984 14 R CA -0.707 55.392 56.100 -0.002 0.000 0.884 14 R CB 1.919 32.130 30.300 -0.149 0.000 1.182 14 R HN 0.711 nan 8.270 nan 0.000 0.442 15 L N 1.275 122.541 121.223 0.071 0.000 2.592 15 L HA 0.206 4.545 4.340 -0.001 0.000 0.227 15 L C 0.703 177.626 176.870 0.089 0.000 1.127 15 L CA 0.627 55.511 54.840 0.074 0.000 0.884 15 L CB -0.058 42.025 42.059 0.040 0.000 1.065 15 L HN 0.357 nan 8.230 nan 0.000 0.457 16 K N 0.986 121.460 120.400 0.125 0.000 2.375 16 K HA 0.403 4.723 4.320 -0.001 0.000 0.249 16 K C -0.339 176.382 176.600 0.202 0.000 0.942 16 K CA -0.847 55.514 56.287 0.123 0.000 0.806 16 K CB 2.380 34.934 32.500 0.090 0.000 1.227 16 K HN -0.144 nan 8.250 nan 0.000 0.430 17 I N 4.445 125.095 120.570 0.133 0.000 2.919 17 I HA -0.150 4.020 4.170 -0.001 0.000 0.303 17 I C -0.136 176.129 176.117 0.248 0.000 1.221 17 I CA 0.716 62.089 61.300 0.122 0.000 1.444 17 I CB -0.195 37.807 38.000 0.004 0.000 1.331 17 I HN 0.549 nan 8.210 nan 0.000 0.572 18 Y N 3.922 124.330 120.300 0.180 0.000 2.655 18 Y HA 0.676 5.225 4.550 -0.001 0.000 0.336 18 Y C -1.346 174.669 175.900 0.192 0.000 1.154 18 Y CA -1.668 56.532 58.100 0.167 0.000 1.055 18 Y CB 0.931 39.449 38.460 0.097 0.000 1.295 18 Y HN 0.285 nan 8.280 nan 0.000 0.465 19 K N 1.968 122.506 120.400 0.230 0.000 2.159 19 K HA 0.273 4.592 4.320 -0.001 0.000 0.266 19 K C -0.931 175.755 176.600 0.143 0.000 0.975 19 K CA -0.900 55.395 56.287 0.014 0.000 0.865 19 K CB 1.283 33.711 32.500 -0.120 0.000 1.087 19 K HN 0.799 nan 8.250 nan 0.000 0.446 20 D N 0.522 120.937 120.400 0.026 0.000 2.398 20 D HA -0.088 4.552 4.640 -0.001 0.000 0.264 20 D C 1.169 177.495 176.300 0.043 0.000 1.263 20 D CA -0.168 53.913 54.000 0.135 0.000 1.037 20 D CB -0.035 40.835 40.800 0.116 0.000 1.101 20 D HN 0.601 nan 8.370 nan 0.000 0.551 21 T N -2.728 111.860 114.554 0.055 0.000 2.822 21 T HA -0.185 4.165 4.350 -0.001 0.000 0.270 21 T C 1.039 175.692 174.700 -0.079 0.000 1.064 21 T CA 1.177 63.279 62.100 0.004 0.000 1.131 21 T CB -0.285 68.603 68.868 0.034 0.000 0.858 21 T HN 0.456 nan 8.240 nan 0.000 0.483 22 E N 0.845 120.941 120.200 -0.174 0.000 2.474 22 E HA 0.271 4.620 4.350 -0.001 0.000 0.195 22 E C 1.595 177.818 176.600 -0.628 0.000 1.039 22 E CA 0.529 56.695 56.400 -0.390 0.000 0.881 22 E CB 0.176 29.589 29.700 -0.479 0.000 0.970 22 E HN 0.743 nan 8.360 nan 0.000 0.486 23 G N 1.301 109.837 108.800 -0.439 0.000 2.132 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.234 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.234 23 G C -0.367 174.270 174.900 -0.439 0.000 0.989 23 G CA -0.151 44.712 45.100 -0.395 0.000 0.676 23 G HN 0.125 nan 8.290 nan 0.000 0.522 24 Y N -0.346 119.837 120.300 -0.195 0.000 2.334 24 Y HA 0.633 5.183 4.550 -0.001 0.000 0.328 24 Y C 0.673 176.425 175.900 -0.247 0.000 1.130 24 Y CA -2.113 55.847 58.100 -0.233 0.000 1.163 24 Y CB 0.514 38.903 38.460 -0.119 0.000 1.207 24 Y HN 0.155 nan 8.280 nan 0.000 0.471 25 Y N 1.621 121.978 120.300 0.095 0.000 2.544 25 Y HA 0.256 4.805 4.550 -0.001 0.000 0.330 25 Y C 0.652 176.466 175.900 -0.143 0.000 1.136 25 Y CA 0.093 58.164 58.100 -0.049 0.000 1.417 25 Y CB 0.110 38.560 38.460 -0.016 0.000 1.229 25 Y HN 0.523 nan 8.280 nan 0.000 0.532 26 T N 4.449 118.899 114.554 -0.173 0.000 2.841 26 T HA 0.733 5.082 4.350 -0.001 0.000 0.296 26 T C -1.238 173.198 174.700 -0.441 0.000 1.166 26 T CA -0.730 61.153 62.100 -0.361 0.000 1.007 26 T CB 2.169 70.658 68.868 -0.633 0.000 1.253 26 T HN 0.500 nan 8.240 nan 0.000 0.511 27 I N -0.656 119.842 120.570 -0.120 0.000 3.066 27 I HA 0.559 4.729 4.170 -0.001 0.000 0.307 27 I C 0.530 176.813 176.117 0.276 0.000 1.366 27 I CA 0.362 61.744 61.300 0.137 0.000 0.972 27 I CB 1.585 39.658 38.000 0.121 0.000 1.307 27 I HN 0.928 nan 8.210 nan 0.000 0.470 28 G N 4.479 113.449 108.800 0.283 0.000 2.561 28 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.289 28 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.289 28 G C -0.061 174.939 174.900 0.168 0.000 1.169 28 G CA 0.351 45.560 45.100 0.182 0.000 0.980 28 G HN 0.754 nan 8.290 nan 0.000 0.550 29 I N 2.711 123.331 120.570 0.083 0.000 2.325 29 I HA 0.474 4.643 4.170 -0.001 0.000 0.285 29 I C 1.409 177.631 176.117 0.175 0.000 1.128 29 I CA 0.735 61.995 61.300 -0.067 0.000 1.261 29 I CB 0.114 37.737 38.000 -0.630 0.000 1.529 29 I HN 1.810 nan 8.210 nan 0.000 0.557 30 G N 2.452 111.433 108.800 0.301 0.000 2.160 30 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.251 30 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.251 30 G C 0.168 175.229 174.900 0.269 0.000 1.008 30 G CA -0.044 45.279 45.100 0.371 0.000 0.724 30 G HN 0.726 nan 8.290 nan 0.000 0.514 31 H N -0.186 118.973 119.070 0.149 0.000 3.004 31 H HA 0.516 5.071 4.556 -0.001 0.000 0.267 31 H C 0.729 176.051 175.328 -0.009 0.000 1.165 31 H CA -0.718 55.364 56.048 0.057 0.000 1.450 31 H CB 0.311 30.123 29.762 0.084 0.000 1.488 31 H HN 0.382 nan 8.280 nan 0.000 0.478 32 L N 5.467 126.434 121.223 -0.426 0.000 2.455 32 L HA 0.065 4.405 4.340 -0.001 0.000 0.272 32 L C -0.191 176.498 176.870 -0.302 0.000 1.174 32 L CA 0.503 55.173 54.840 -0.285 0.000 0.869 32 L CB 0.322 42.235 42.059 -0.243 0.000 1.130 32 L HN 0.852 nan 8.230 nan 0.000 0.474 33 L N 3.005 124.166 121.223 -0.103 0.000 2.286 33 L HA 0.284 4.623 4.340 -0.001 0.000 0.203 33 L C 0.769 177.615 176.870 -0.040 0.000 1.068 33 L CA 0.632 55.459 54.840 -0.023 0.000 0.811 33 L CB 0.037 42.128 42.059 0.054 0.000 0.989 33 L HN 0.791 nan 8.230 nan 0.000 0.467 34 T N -1.778 112.758 114.554 -0.029 0.000 2.886 34 T HA 0.219 4.569 4.350 -0.001 0.000 0.330 34 T C -0.383 174.234 174.700 -0.140 0.000 1.488 34 T CA -0.624 61.441 62.100 -0.059 0.000 1.054 34 T CB 1.572 70.453 68.868 0.021 0.000 1.348 34 T HN -0.023 nan 8.240 nan 0.000 0.489 35 K N 1.066 121.296 120.400 -0.283 0.000 2.393 35 K HA 0.201 4.521 4.320 -0.001 0.000 0.193 35 K C 0.887 177.413 176.600 -0.123 0.000 1.026 35 K CA -0.086 55.874 56.287 -0.545 0.000 1.064 35 K CB 0.394 32.463 32.500 -0.719 0.000 0.833 35 K HN 0.448 nan 8.250 nan 0.000 0.521 36 S N 1.882 117.573 115.700 -0.016 0.000 2.564 36 S HA 0.104 4.574 4.470 -0.001 0.000 0.278 36 S C -1.727 172.972 174.600 0.166 0.000 1.333 36 S CA -1.393 56.847 58.200 0.067 0.000 1.048 36 S CB 0.734 63.965 63.200 0.052 0.000 0.900 36 S HN -0.051 nan 8.310 nan 0.000 0.505 37 P HA 0.061 nan 4.420 nan 0.000 0.233 37 P C 0.182 177.649 177.300 0.278 0.000 1.167 37 P CA 0.302 63.500 63.100 0.163 0.000 0.770 37 P CB -0.040 31.719 31.700 0.098 0.000 0.837 38 S N 0.239 116.075 115.700 0.227 0.000 2.489 38 S HA 0.184 4.653 4.470 -0.001 0.000 0.277 38 S C 1.029 175.678 174.600 0.082 0.000 1.230 38 S CA -0.693 57.602 58.200 0.159 0.000 1.053 38 S CB 0.193 63.436 63.200 0.071 0.000 0.955 38 S HN -0.154 nan 8.310 nan 0.000 0.488 39 L N 5.708 126.901 121.223 -0.049 0.000 2.217 39 L HA 0.103 4.443 4.340 -0.001 0.000 0.211 39 L C 1.733 178.454 176.870 -0.248 0.000 1.107 39 L CA 1.708 56.313 54.840 -0.392 0.000 0.783 39 L CB -0.869 41.029 42.059 -0.267 0.000 0.919 39 L HN 0.654 nan 8.230 nan 0.000 0.442 40 N N 0.044 118.676 118.700 -0.112 0.000 2.216 40 N HA -0.034 4.706 4.740 -0.001 0.000 0.183 40 N C 1.830 177.300 175.510 -0.068 0.000 1.017 40 N CA 1.282 54.285 53.050 -0.079 0.000 0.861 40 N CB -0.209 38.255 38.487 -0.038 0.000 0.986 40 N HN 0.469 nan 8.380 nan 0.000 0.428 41 A N 0.926 123.717 122.820 -0.047 0.000 1.972 41 A HA 0.038 4.357 4.320 -0.001 0.000 0.219 41 A C 2.326 179.886 177.584 -0.040 0.000 1.169 41 A CA 1.759 53.781 52.037 -0.024 0.000 0.635 41 A CB -0.591 18.415 19.000 0.010 0.000 0.810 41 A HN 0.303 nan 8.150 nan 0.000 0.446 42 A N -0.139 122.623 122.820 -0.097 0.000 1.873 42 A HA -0.112 4.208 4.320 -0.001 0.000 0.215 42 A C 2.094 179.617 177.584 -0.101 0.000 1.186 42 A CA 1.734 53.701 52.037 -0.117 0.000 0.616 42 A CB -0.395 18.393 19.000 -0.354 0.000 0.823 42 A HN 0.506 nan 8.150 nan 0.000 0.442 43 K N -0.285 120.038 120.400 -0.128 0.000 2.097 43 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 43 K C 2.411 178.984 176.600 -0.045 0.000 1.049 43 K CA 1.363 57.600 56.287 -0.083 0.000 0.933 43 K CB -0.162 32.289 32.500 -0.082 0.000 0.717 43 K HN 0.472 nan 8.250 nan 0.000 0.442 44 S N 0.786 116.462 115.700 -0.040 0.000 2.371 44 S HA -0.124 4.346 4.470 -0.001 0.000 0.224 44 S C 1.792 176.385 174.600 -0.012 0.000 1.029 44 S CA 1.012 59.199 58.200 -0.022 0.000 0.978 44 S CB -0.054 63.135 63.200 -0.019 0.000 0.833 44 S HN 0.175 nan 8.310 nan 0.000 0.466 45 E N 0.981 121.176 120.200 -0.009 0.000 2.110 45 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 45 E C 2.062 178.674 176.600 0.020 0.000 0.988 45 E CA 0.814 57.220 56.400 0.009 0.000 0.804 45 E CB -0.622 29.087 29.700 0.015 0.000 0.745 45 E HN 0.488 nan 8.360 nan 0.000 0.458 46 L N 1.854 123.083 121.223 0.011 0.000 2.017 46 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 46 L C 1.509 178.379 176.870 0.001 0.000 1.073 46 L CA 1.932 56.780 54.840 0.013 0.000 0.745 46 L CB -0.462 41.598 42.059 0.002 0.000 0.894 46 L HN -0.086 nan 8.230 nan 0.000 0.432 47 D N -0.449 119.947 120.400 -0.005 0.000 2.144 47 D HA -0.213 4.426 4.640 -0.001 0.000 0.200 47 D C 2.120 178.418 176.300 -0.004 0.000 0.978 47 D CA 1.383 55.379 54.000 -0.007 0.000 0.833 47 D CB -0.080 40.715 40.800 -0.009 0.000 0.961 47 D HN 0.452 nan 8.370 nan 0.000 0.470 48 K N 0.757 121.157 120.400 -0.000 0.000 2.097 48 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 48 K C 1.917 178.519 176.600 0.003 0.000 1.050 48 K CA 1.279 57.568 56.287 0.002 0.000 0.938 48 K CB 0.003 32.506 32.500 0.005 0.000 0.718 48 K HN 0.014 nan 8.250 nan 0.000 0.442 49 A N 0.923 123.746 122.820 0.005 0.000 1.929 49 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 49 A C 1.934 179.501 177.584 -0.028 0.000 1.176 49 A CA 0.972 53.005 52.037 -0.007 0.000 0.628 49 A CB -0.226 18.768 19.000 -0.011 0.000 0.816 49 A HN 0.310 nan 8.150 nan 0.000 0.444 50 I N -1.408 119.148 120.570 -0.024 0.000 2.852 50 I HA 0.117 4.286 4.170 -0.001 0.000 0.264 50 I C 1.787 177.897 176.117 -0.012 0.000 1.179 50 I CA 1.298 62.584 61.300 -0.022 0.000 1.480 50 I CB -1.356 36.634 38.000 -0.018 0.000 1.111 50 I HN 0.511 nan 8.210 nan 0.000 0.441 51 G N 2.770 111.564 108.800 -0.009 0.000 2.149 51 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.235 51 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.235 51 G C 0.357 175.254 174.900 -0.005 0.000 1.018 51 G CA 0.462 45.559 45.100 -0.006 0.000 0.728 51 G HN 0.600 nan 8.290 nan 0.000 0.508 52 R N -2.101 118.396 120.500 -0.005 0.000 2.733 52 R HA 0.519 4.858 4.340 -0.001 0.000 0.272 52 R C -1.028 175.269 176.300 -0.005 0.000 1.029 52 R CA -0.981 55.116 56.100 -0.004 0.000 0.888 52 R CB 0.268 30.566 30.300 -0.004 0.000 1.251 52 R HN 0.011 nan 8.270 nan 0.000 0.464 53 N N 0.665 119.362 118.700 -0.005 0.000 2.421 53 N HA 0.038 4.778 4.740 -0.001 0.000 0.260 53 N C 0.604 176.110 175.510 -0.005 0.000 1.173 53 N CA 0.259 53.305 53.050 -0.006 0.000 0.960 53 N CB 1.191 39.674 38.487 -0.006 0.000 1.273 53 N HN 0.674 nan 8.380 nan 0.000 0.497 54 T N -0.019 114.531 114.554 -0.006 0.000 3.051 54 T HA 0.026 4.375 4.350 -0.001 0.000 0.255 54 T C 0.896 175.593 174.700 -0.005 0.000 1.085 54 T CA 0.016 62.114 62.100 -0.004 0.000 1.109 54 T CB -0.121 68.746 68.868 -0.003 0.000 0.921 54 T HN 0.506 nan 8.240 nan 0.000 0.488 55 N N 1.003 119.697 118.700 -0.010 0.000 2.735 55 N HA -0.162 4.577 4.740 -0.001 0.000 0.248 55 N C 0.949 176.452 175.510 -0.012 0.000 1.083 55 N CA 1.414 54.457 53.050 -0.012 0.000 0.703 55 N CB -1.609 36.874 38.487 -0.007 0.000 1.005 55 N HN 1.133 nan 8.380 nan 0.000 0.550 56 G N -2.894 105.897 108.800 -0.015 0.000 2.162 56 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 56 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 56 G C -0.045 174.862 174.900 0.012 0.000 0.976 56 G CA 0.523 45.616 45.100 -0.012 0.000 0.655 56 G HN 0.948 nan 8.290 nan 0.000 0.533 57 V N 1.299 121.221 119.914 0.014 0.000 2.789 57 V HA 0.821 4.940 4.120 -0.001 0.000 0.311 57 V C 0.405 176.512 176.094 0.021 0.000 1.073 57 V CA -0.437 61.878 62.300 0.024 0.000 0.921 57 V CB 1.957 33.791 31.823 0.020 0.000 1.009 57 V HN 0.764 nan 8.190 nan 0.000 0.426 58 I N 0.384 120.971 120.570 0.028 0.000 3.145 58 I HA 0.910 5.079 4.170 -0.001 0.000 0.313 58 I C 0.199 176.329 176.117 0.023 0.000 1.122 58 I CA -0.638 60.675 61.300 0.022 0.000 0.987 58 I CB 2.494 40.508 38.000 0.024 0.000 1.236 58 I HN 0.668 nan 8.210 nan 0.000 0.453 59 T N -1.219 113.346 114.554 0.018 0.000 2.897 59 T HA 0.347 4.696 4.350 -0.001 0.000 0.278 59 T C 0.762 175.475 174.700 0.022 0.000 0.981 59 T CA -0.461 61.650 62.100 0.017 0.000 0.973 59 T CB 1.742 70.617 68.868 0.012 0.000 1.092 59 T HN 0.882 nan 8.240 nan 0.000 0.543 60 K N 0.096 120.507 120.400 0.019 0.000 2.032 60 K HA -0.183 4.137 4.320 -0.001 0.000 0.209 60 K C 1.660 178.278 176.600 0.031 0.000 1.048 60 K CA 1.964 58.265 56.287 0.023 0.000 0.927 60 K CB -0.446 32.063 32.500 0.016 0.000 0.712 60 K HN 0.618 nan 8.250 nan 0.000 0.441 61 D N 0.587 121.001 120.400 0.023 0.000 2.116 61 D HA -0.170 4.470 4.640 -0.001 0.000 0.193 61 D C 1.730 178.049 176.300 0.031 0.000 0.998 61 D CA 1.398 55.412 54.000 0.024 0.000 0.836 61 D CB -0.041 40.767 40.800 0.013 0.000 0.951 61 D HN 0.349 nan 8.370 nan 0.000 0.449 62 E N -0.014 120.200 120.200 0.024 0.000 2.077 62 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 62 E C 2.081 178.699 176.600 0.030 0.000 0.989 62 E CA 0.990 57.401 56.400 0.019 0.000 0.800 62 E CB -0.072 29.633 29.700 0.009 0.000 0.746 62 E HN 0.230 nan 8.360 nan 0.000 0.452 63 A N 1.290 124.137 122.820 0.045 0.000 1.902 63 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 63 A C 1.908 179.567 177.584 0.126 0.000 1.181 63 A CA 1.545 53.622 52.037 0.067 0.000 0.623 63 A CB -0.420 18.614 19.000 0.057 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.695 119.583 120.200 0.129 0.000 2.150 64 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 64 E C 2.031 178.750 176.600 0.197 0.000 0.985 64 E CA 1.331 57.856 56.400 0.209 0.000 0.814 64 E CB -0.062 29.721 29.700 0.138 0.000 0.752 64 E HN 0.668 nan 8.360 nan 0.000 0.466 65 K N 0.864 121.331 120.400 0.112 0.000 2.031 65 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 65 K C 1.987 178.648 176.600 0.100 0.000 1.049 65 K CA 0.763 57.099 56.287 0.082 0.000 0.939 65 K CB 0.022 32.543 32.500 0.036 0.000 0.717 65 K HN 0.047 nan 8.250 nan 0.000 0.438 66 L N 0.253 121.520 121.223 0.074 0.000 2.083 66 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 66 L C 2.377 179.403 176.870 0.259 0.000 1.083 66 L CA 0.887 55.746 54.840 0.032 0.000 0.752 66 L CB -0.505 41.450 42.059 -0.174 0.000 0.899 66 L HN 0.235 nan 8.230 nan 0.000 0.433 67 F N 1.452 121.495 119.950 0.156 0.000 2.134 67 F HA -0.190 4.337 4.527 -0.001 0.000 0.299 67 F C 2.430 178.424 175.800 0.324 0.000 1.097 67 F CA 1.386 59.554 58.000 0.281 0.000 1.264 67 F CB -0.550 38.602 39.000 0.254 0.000 1.001 67 F HN 0.109 nan 8.300 nan 0.000 0.479 68 N N 0.519 119.365 118.700 0.243 0.000 2.120 68 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 68 N C 1.847 177.439 175.510 0.137 0.000 1.024 68 N CA 1.524 54.670 53.050 0.160 0.000 0.852 68 N CB -0.460 38.078 38.487 0.086 0.000 1.003 68 N HN 0.528 nan 8.380 nan 0.000 0.424 69 Q N 0.358 120.241 119.800 0.137 0.000 2.084 69 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 69 Q C 1.106 177.180 176.000 0.124 0.000 0.978 69 Q CA 1.086 56.953 55.803 0.108 0.000 0.844 69 Q CB -0.010 28.780 28.738 0.087 0.000 0.898 69 Q HN 0.310 nan 8.270 nan 0.000 0.426 70 D N -0.070 120.452 120.400 0.204 0.000 2.144 70 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 70 D C 1.953 178.379 176.300 0.210 0.000 0.978 70 D CA 0.802 54.921 54.000 0.199 0.000 0.833 70 D CB -0.001 40.980 40.800 0.302 0.000 0.961 70 D HN 0.047 nan 8.370 nan 0.000 0.470 71 V N 0.924 120.945 119.914 0.178 0.000 2.323 71 V HA -0.205 3.914 4.120 -0.001 0.000 0.244 71 V C 2.132 178.219 176.094 -0.011 0.000 1.041 71 V CA 1.699 63.996 62.300 -0.004 0.000 1.025 71 V CB -0.444 31.072 31.823 -0.512 0.000 0.656 71 V HN 0.081 nan 8.190 nan 0.000 0.451 72 D N 0.557 120.972 120.400 0.026 0.000 2.123 72 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 72 D C 2.104 178.408 176.300 0.007 0.000 0.992 72 D CA 1.701 55.716 54.000 0.025 0.000 0.833 72 D CB -0.155 40.674 40.800 0.048 0.000 0.954 72 D HN 0.361 nan 8.370 nan 0.000 0.455 73 A N 0.390 123.222 122.820 0.020 0.000 1.902 73 A HA 0.019 4.338 4.320 -0.001 0.000 0.217 73 A C 2.389 179.961 177.584 -0.020 0.000 1.181 73 A CA 2.305 54.342 52.037 -0.001 0.000 0.623 73 A CB -1.098 17.903 19.000 0.002 0.000 0.818 73 A HN 0.338 nan 8.150 nan 0.000 0.443 74 A N -0.525 122.294 122.820 -0.000 0.000 1.877 74 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 74 A C 2.245 179.794 177.584 -0.059 0.000 1.186 74 A CA 1.847 53.880 52.037 -0.007 0.000 0.620 74 A CB -0.998 18.050 19.000 0.080 0.000 0.822 74 A HN 0.402 nan 8.150 nan 0.000 0.443 75 V N -0.093 119.779 119.914 -0.072 0.000 2.261 75 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 75 V C 2.624 178.617 176.094 -0.168 0.000 1.047 75 V CA 2.335 64.545 62.300 -0.150 0.000 1.015 75 V CB -0.832 30.927 31.823 -0.106 0.000 0.642 75 V HN 0.521 nan 8.190 nan 0.000 0.446 76 R N 0.013 120.455 120.500 -0.097 0.000 2.120 76 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 76 R C 2.421 178.669 176.300 -0.086 0.000 1.123 76 R CA 1.307 57.358 56.100 -0.083 0.000 0.975 76 R CB -0.714 29.559 30.300 -0.045 0.000 0.866 76 R HN 0.620 nan 8.270 nan 0.000 0.446 77 G N 0.892 109.644 108.800 -0.080 0.000 2.402 77 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 77 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 77 G C 1.412 176.258 174.900 -0.089 0.000 1.162 77 G CA 0.439 45.496 45.100 -0.071 0.000 0.777 77 G HN 0.159 nan 8.290 nan 0.000 0.539 78 I N 0.442 120.931 120.570 -0.135 0.000 2.179 78 I HA -0.145 4.025 4.170 -0.001 0.000 0.242 78 I C 2.603 178.618 176.117 -0.170 0.000 1.088 78 I CA 0.857 62.056 61.300 -0.169 0.000 1.357 78 I CB -0.145 37.663 38.000 -0.321 0.000 1.051 78 I HN 0.113 nan 8.210 nan 0.000 0.409 79 L N -0.098 120.998 121.223 -0.212 0.000 2.275 79 L HA -0.134 4.206 4.340 -0.001 0.000 0.215 79 L C 2.460 179.287 176.870 -0.071 0.000 1.119 79 L CA 0.952 55.704 54.840 -0.145 0.000 0.790 79 L CB -0.487 41.485 42.059 -0.145 0.000 0.919 79 L HN 0.190 nan 8.230 nan 0.000 0.443 80 R N -0.580 119.880 120.500 -0.066 0.000 2.246 80 R HA 0.041 4.380 4.340 -0.001 0.000 0.199 80 R C 0.740 177.023 176.300 -0.029 0.000 0.984 80 R CA -0.080 55.997 56.100 -0.039 0.000 1.015 80 R CB -0.010 30.267 30.300 -0.037 0.000 0.930 80 R HN 0.216 nan 8.270 nan 0.000 0.475 81 N N 1.090 119.770 118.700 -0.033 0.000 2.411 81 N HA 0.051 4.791 4.740 -0.001 0.000 0.259 81 N C 0.500 176.007 175.510 -0.005 0.000 1.103 81 N CA 0.094 53.132 53.050 -0.019 0.000 0.954 81 N CB 1.627 40.101 38.487 -0.022 0.000 1.085 81 N HN 0.050 nan 8.380 nan 0.000 0.485 82 A N 4.767 127.586 122.820 -0.000 0.000 2.076 82 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 82 A C 2.028 179.620 177.584 0.013 0.000 1.160 82 A CA 1.295 53.336 52.037 0.007 0.000 0.653 82 A CB -0.067 18.936 19.000 0.005 0.000 0.801 82 A HN 0.748 nan 8.150 nan 0.000 0.455 83 K N -0.923 119.485 120.400 0.013 0.000 2.128 83 K HA 0.183 4.503 4.320 -0.001 0.000 0.202 83 K C 1.780 178.397 176.600 0.029 0.000 1.050 83 K CA 0.773 57.072 56.287 0.019 0.000 0.966 83 K CB -0.142 32.369 32.500 0.018 0.000 0.759 83 K HN 0.484 nan 8.250 nan 0.000 0.454 84 L N 0.816 122.055 121.223 0.027 0.000 2.127 84 L HA -0.058 4.281 4.340 -0.001 0.000 0.203 84 L C 2.548 179.468 176.870 0.084 0.000 1.080 84 L CA 0.813 55.680 54.840 0.046 0.000 0.768 84 L CB -0.357 41.712 42.059 0.017 0.000 0.924 84 L HN 0.116 nan 8.230 nan 0.000 0.444 85 K N 0.749 121.183 120.400 0.056 0.000 2.020 85 K HA -0.188 4.131 4.320 -0.001 0.000 0.212 85 K C -0.538 176.146 176.600 0.140 0.000 1.050 85 K CA 1.877 58.218 56.287 0.090 0.000 0.929 85 K CB -0.850 31.674 32.500 0.039 0.000 0.714 85 K HN 0.176 nan 8.250 nan 0.000 0.443 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.515 178.869 177.300 0.090 0.000 1.149 86 P CA 0.988 64.136 63.100 0.079 0.000 0.817 86 P CB -0.033 31.695 31.700 0.047 0.000 0.785 87 V N -0.756 119.219 119.914 0.101 0.000 2.270 87 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 87 V C 2.534 178.708 176.094 0.133 0.000 1.043 87 V CA 1.788 64.149 62.300 0.101 0.000 1.014 87 V CB -1.645 30.233 31.823 0.092 0.000 0.645 87 V HN -0.029 nan 8.190 nan 0.000 0.447 88 Y N 1.619 121.951 120.300 0.053 0.000 2.114 88 Y HA -0.311 4.237 4.550 -0.003 0.000 0.282 88 Y C 2.387 178.319 175.900 0.053 0.000 1.165 88 Y CA 2.260 60.394 58.100 0.057 0.000 1.148 88 Y CB -0.391 38.092 38.460 0.039 0.000 0.972 88 Y HN 0.322 nan 8.280 nan 0.000 0.504 89 D N -0.934 119.557 120.400 0.150 0.000 2.218 89 D HA -0.145 4.494 4.640 -0.001 0.000 0.204 89 D C 2.352 178.655 176.300 0.005 0.000 0.976 89 D CA 1.515 55.555 54.000 0.067 0.000 0.853 89 D CB -0.423 40.440 40.800 0.104 0.000 0.939 89 D HN 0.500 nan 8.370 nan 0.000 0.481 90 S N -0.599 115.116 115.700 0.024 0.000 2.522 90 S HA 0.027 4.497 4.470 -0.001 0.000 0.227 90 S C 1.013 175.640 174.600 0.044 0.000 0.986 90 S CA -0.123 58.098 58.200 0.034 0.000 0.929 90 S CB -0.111 63.119 63.200 0.049 0.000 0.769 90 S HN 0.080 nan 8.310 nan 0.000 0.529 91 L N 2.764 123.983 121.223 -0.006 0.000 2.439 91 L HA 0.390 4.729 4.340 -0.001 0.000 0.259 91 L C 0.588 177.414 176.870 -0.073 0.000 1.129 91 L CA -0.975 53.870 54.840 0.009 0.000 0.803 91 L CB 0.502 42.546 42.059 -0.025 0.000 1.161 91 L HN 0.366 nan 8.230 nan 0.000 0.462 92 D N 0.829 121.187 120.400 -0.071 0.000 2.398 92 D HA 0.095 4.735 4.640 -0.001 0.000 0.247 92 D C 0.774 176.978 176.300 -0.160 0.000 1.227 92 D CA -0.128 53.810 54.000 -0.104 0.000 0.980 92 D CB 1.332 42.064 40.800 -0.113 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.599 123.341 122.820 -0.129 0.000 1.908 93 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 93 A C 2.381 179.864 177.584 -0.168 0.000 1.181 93 A CA 1.796 53.765 52.037 -0.113 0.000 0.627 93 A CB -0.955 18.027 19.000 -0.030 0.000 0.818 93 A HN 0.444 nan 8.150 nan 0.000 0.445 94 V N -0.127 119.614 119.914 -0.288 0.000 2.307 94 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 94 V C 2.565 178.330 176.094 -0.549 0.000 1.045 94 V CA 2.192 64.143 62.300 -0.581 0.000 1.024 94 V CB -0.842 30.505 31.823 -0.793 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.312 119.940 120.500 -0.413 0.000 2.148 95 R HA -0.061 4.278 4.340 -0.001 0.000 0.227 95 R C 2.500 178.673 176.300 -0.211 0.000 1.103 95 R CA 0.942 56.841 56.100 -0.335 0.000 0.983 95 R CB -0.293 29.892 30.300 -0.192 0.000 0.874 95 R HN 0.481 nan 8.270 nan 0.000 0.451 96 R N 0.395 120.771 120.500 -0.206 0.000 2.096 96 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 96 R C 2.314 178.593 176.300 -0.036 0.000 1.127 96 R CA 1.391 57.389 56.100 -0.171 0.000 0.968 96 R CB -0.303 29.779 30.300 -0.363 0.000 0.861 96 R HN 0.189 nan 8.270 nan 0.000 0.440 97 A N 1.135 123.893 122.820 -0.104 0.000 1.933 97 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 97 A C 2.346 179.848 177.584 -0.136 0.000 1.175 97 A CA 1.649 53.654 52.037 -0.053 0.000 0.628 97 A CB -0.602 18.436 19.000 0.062 0.000 0.814 97 A HN 0.402 nan 8.150 nan 0.000 0.444 98 A N -0.630 121.983 122.820 -0.345 0.000 1.933 98 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 98 A C 2.124 179.554 177.584 -0.257 0.000 1.175 98 A CA 1.724 53.443 52.037 -0.530 0.000 0.628 98 A CB -0.530 17.613 19.000 -1.428 0.000 0.814 98 A HN 0.634 nan 8.150 nan 0.000 0.444 99 L N -0.211 121.003 121.223 -0.016 0.000 2.109 99 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 99 L C 2.187 179.130 176.870 0.121 0.000 1.086 99 L CA 1.484 56.464 54.840 0.234 0.000 0.760 99 L CB -0.321 41.944 42.059 0.342 0.000 0.910 99 L HN 0.428 nan 8.230 nan 0.000 0.437 100 I N -0.325 120.307 120.570 0.102 0.000 2.226 100 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 100 I C 2.346 178.503 176.117 0.068 0.000 1.100 100 I CA 1.263 62.608 61.300 0.074 0.000 1.374 100 I CB -0.642 37.389 38.000 0.052 0.000 1.057 100 I HN 0.429 nan 8.210 nan 0.000 0.413 101 N N 1.559 120.275 118.700 0.027 0.000 2.069 101 N HA -0.214 4.526 4.740 -0.001 0.000 0.191 101 N C 1.952 177.532 175.510 0.118 0.000 1.031 101 N CA 1.873 54.955 53.050 0.054 0.000 0.852 101 N CB -0.129 38.381 38.487 0.038 0.000 1.018 101 N HN 0.286 nan 8.380 nan 0.000 0.423 102 M N -0.103 119.520 119.600 0.038 0.000 2.080 102 M HA -0.144 4.336 4.480 -0.001 0.000 0.260 102 M C 2.251 178.504 176.300 -0.080 0.000 1.068 102 M CA 1.212 56.448 55.300 -0.107 0.000 1.109 102 M CB -0.274 32.132 32.600 -0.323 0.000 1.342 102 M HN -0.053 nan 8.290 nan 0.000 0.405 103 V N -0.201 119.704 119.914 -0.014 0.000 2.427 103 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 103 V C 2.119 178.246 176.094 0.055 0.000 1.051 103 V CA 1.700 63.995 62.300 -0.009 0.000 1.048 103 V CB -0.763 31.057 31.823 -0.004 0.000 0.666 103 V HN 0.358 nan 8.190 nan 0.000 0.456 104 F N 0.829 120.766 119.950 -0.022 0.000 2.134 104 F HA -0.250 4.276 4.527 -0.002 0.000 0.299 104 F C 2.570 178.388 175.800 0.030 0.000 1.097 104 F CA 2.431 60.440 58.000 0.015 0.000 1.264 104 F CB -0.219 38.808 39.000 0.045 0.000 1.001 104 F HN 0.154 nan 8.300 nan 0.000 0.479 105 Q N 0.144 120.132 119.800 0.312 0.000 2.049 105 Q HA -0.180 4.159 4.340 -0.001 0.000 0.198 105 Q C 1.905 177.953 176.000 0.080 0.000 0.971 105 Q CA 2.058 57.997 55.803 0.227 0.000 0.833 105 Q CB -0.147 28.746 28.738 0.258 0.000 0.896 105 Q HN 0.608 nan 8.270 nan 0.000 0.434 106 M N -2.012 117.591 119.600 0.006 0.000 2.347 106 M HA 0.413 4.893 4.480 -0.001 0.000 0.302 106 M C 0.301 176.577 176.300 -0.041 0.000 1.051 106 M CA 0.395 55.683 55.300 -0.020 0.000 0.988 106 M CB 1.217 33.787 32.600 -0.051 0.000 1.475 106 M HN 0.142 nan 8.290 nan 0.000 0.530 107 G N 1.935 110.700 108.800 -0.058 0.000 2.757 107 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.686 107 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.686 107 G C 0.002 174.869 174.900 -0.056 0.000 1.452 107 G CA 0.133 45.196 45.100 -0.062 0.000 0.922 107 G HN 0.612 nan 8.290 nan 0.000 0.588 108 E N -0.254 119.916 120.200 -0.050 0.000 2.070 108 E HA -0.202 4.147 4.350 -0.001 0.000 0.197 108 E C 2.616 179.201 176.600 -0.025 0.000 1.004 108 E CA 2.299 58.675 56.400 -0.042 0.000 0.805 108 E CB -0.204 29.472 29.700 -0.040 0.000 0.744 108 E HN 0.694 nan 8.360 nan 0.000 0.451 109 T N -0.345 114.199 114.554 -0.016 0.000 2.708 109 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 109 T C 1.790 176.508 174.700 0.029 0.000 1.037 109 T CA 1.131 63.233 62.100 0.004 0.000 1.146 109 T CB -0.756 68.114 68.868 0.004 0.000 0.865 109 T HN 0.374 nan 8.240 nan 0.000 0.435 110 G N 1.451 110.265 108.800 0.024 0.000 2.480 110 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 110 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 110 G C 1.708 176.662 174.900 0.089 0.000 1.200 110 G CA 1.117 46.256 45.100 0.065 0.000 0.782 110 G HN 0.444 nan 8.290 nan 0.000 0.554 111 V N 1.650 121.530 119.914 -0.057 0.000 2.427 111 V HA -0.089 4.030 4.120 -0.001 0.000 0.248 111 V C 3.317 179.424 176.094 0.022 0.000 1.051 111 V CA 1.842 64.044 62.300 -0.163 0.000 1.048 111 V CB -0.894 30.794 31.823 -0.224 0.000 0.666 111 V HN 0.487 nan 8.190 nan 0.000 0.456 112 A N 0.715 123.554 122.820 0.032 0.000 2.076 112 A HA -0.099 4.220 4.320 -0.001 0.000 0.220 112 A C 2.287 179.930 177.584 0.099 0.000 1.160 112 A CA 1.677 53.744 52.037 0.051 0.000 0.653 112 A CB -0.958 18.058 19.000 0.026 0.000 0.801 112 A HN 0.564 nan 8.150 nan 0.000 0.455 113 G N -1.845 107.049 108.800 0.157 0.000 2.598 113 G HA2 0.049 4.008 3.960 -0.001 0.000 0.215 113 G HA3 0.049 4.008 3.960 -0.001 0.000 0.215 113 G C 0.384 175.383 174.900 0.164 0.000 1.131 113 G CA 0.067 45.257 45.100 0.151 0.000 0.785 113 G HN 0.377 nan 8.290 nan 0.000 0.539 114 F N 2.309 122.240 119.950 -0.032 0.000 2.733 114 F HA 0.235 4.761 4.527 -0.002 0.000 0.344 114 F C 1.980 177.761 175.800 -0.033 0.000 1.179 114 F CA -0.568 57.413 58.000 -0.032 0.000 1.316 114 F CB -0.571 38.395 39.000 -0.056 0.000 1.577 114 F HN -0.074 nan 8.300 nan 0.000 0.591 115 T N -0.625 113.975 114.554 0.077 0.000 2.624 115 T HA -0.264 4.085 4.350 -0.001 0.000 0.268 115 T C 2.026 176.740 174.700 0.024 0.000 1.041 115 T CA 1.862 63.986 62.100 0.039 0.000 1.159 115 T CB -0.079 68.795 68.868 0.010 0.000 0.863 115 T HN 0.348 nan 8.240 nan 0.000 0.434 116 N N 1.018 119.722 118.700 0.007 0.000 2.188 116 N HA -0.022 4.717 4.740 -0.001 0.000 0.184 116 N C 2.190 177.703 175.510 0.006 0.000 1.018 116 N CA 1.075 54.123 53.050 -0.004 0.000 0.858 116 N CB -0.473 38.002 38.487 -0.020 0.000 0.989 116 N HN 0.324 nan 8.380 nan 0.000 0.426 117 S N 1.417 117.142 115.700 0.042 0.000 2.383 117 S HA 0.055 4.524 4.470 -0.001 0.000 0.227 117 S C 2.197 176.786 174.600 -0.018 0.000 1.026 117 S CA 0.515 58.736 58.200 0.035 0.000 0.981 117 S CB -0.241 63.033 63.200 0.123 0.000 0.818 117 S HN 0.227 nan 8.310 nan 0.000 0.472 118 L N 1.144 122.372 121.223 0.007 0.000 2.042 118 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 118 L C 2.756 179.612 176.870 -0.023 0.000 1.076 118 L CA 1.397 56.228 54.840 -0.015 0.000 0.749 118 L CB -0.480 41.589 42.059 0.017 0.000 0.893 118 L HN 0.243 nan 8.230 nan 0.000 0.432 119 R N 0.180 120.668 120.500 -0.020 0.000 2.081 119 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 119 R C 2.343 178.605 176.300 -0.063 0.000 1.131 119 R CA 1.508 57.588 56.100 -0.034 0.000 0.960 119 R CB -0.132 30.151 30.300 -0.028 0.000 0.856 119 R HN 0.281 nan 8.270 nan 0.000 0.436 120 M N 0.260 119.820 119.600 -0.065 0.000 2.132 120 M HA -0.157 4.323 4.480 -0.001 0.000 0.263 120 M C 2.168 178.384 176.300 -0.141 0.000 1.065 120 M CA 1.508 56.749 55.300 -0.098 0.000 1.122 120 M CB -0.109 32.450 32.600 -0.069 0.000 1.365 120 M HN 0.181 nan 8.290 nan 0.000 0.411 121 L N -0.415 120.754 121.223 -0.091 0.000 2.046 121 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 121 L C 2.795 179.623 176.870 -0.069 0.000 1.077 121 L CA 1.097 55.919 54.840 -0.030 0.000 0.747 121 L CB -0.873 41.164 42.059 -0.037 0.000 0.896 121 L HN 0.295 nan 8.230 nan 0.000 0.432 122 A N -0.509 122.275 122.820 -0.059 0.000 1.972 122 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 122 A C 2.125 179.635 177.584 -0.123 0.000 1.169 122 A CA 1.441 53.449 52.037 -0.049 0.000 0.635 122 A CB -0.387 18.596 19.000 -0.027 0.000 0.810 122 A HN 0.520 nan 8.150 nan 0.000 0.446 123 Q N -0.969 118.720 119.800 -0.184 0.000 2.444 123 Q HA 0.051 4.390 4.340 -0.001 0.000 0.206 123 Q C -0.393 175.364 176.000 -0.406 0.000 0.948 123 Q CA 0.335 56.001 55.803 -0.229 0.000 0.946 123 Q CB 0.091 28.721 28.738 -0.180 0.000 1.027 123 Q HN 0.635 nan 8.270 nan 0.000 0.513 124 K N 0.054 120.015 120.400 -0.732 0.000 3.230 124 K HA -0.197 4.122 4.320 -0.001 0.000 0.285 124 K C -0.636 175.091 176.600 -1.454 0.000 1.196 124 K CA 0.596 55.939 56.287 -1.573 0.000 0.838 124 K CB -1.416 30.528 32.500 -0.927 0.000 1.262 124 K HN 0.243 nan 8.250 nan 0.000 0.492 125 R N 0.446 120.453 120.500 -0.821 0.000 3.235 125 R HA 0.107 4.446 4.340 -0.001 0.000 0.232 125 R C 0.702 176.853 176.300 -0.248 0.000 1.475 125 R CA -0.330 55.508 56.100 -0.438 0.000 1.405 125 R CB -0.238 29.919 30.300 -0.239 0.000 1.266 125 R HN 0.267 nan 8.270 nan 0.000 0.650 126 W N 0.763 122.066 121.300 0.003 0.000 2.335 126 W HA -0.167 4.493 4.660 0.000 0.000 0.311 126 W C 1.166 177.699 176.519 0.025 0.000 1.213 126 W CA 0.568 57.925 57.345 0.019 0.000 1.274 126 W CB -0.070 29.413 29.460 0.037 0.000 1.148 126 W HN 0.378 nan 8.180 nan 0.000 0.498 127 D N 0.273 120.801 120.400 0.214 0.000 2.144 127 D HA -0.152 4.488 4.640 -0.001 0.000 0.200 127 D C 1.762 178.112 176.300 0.083 0.000 0.978 127 D CA 1.558 55.638 54.000 0.133 0.000 0.833 127 D CB -0.518 40.338 40.800 0.094 0.000 0.961 127 D HN 0.286 nan 8.370 nan 0.000 0.470 128 E N 0.513 120.741 120.200 0.047 0.000 2.106 128 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 128 E C 2.088 178.705 176.600 0.029 0.000 0.984 128 E CA 1.017 57.428 56.400 0.018 0.000 0.806 128 E CB -0.089 29.601 29.700 -0.017 0.000 0.750 128 E HN 0.227 nan 8.360 nan 0.000 0.458 129 A N 1.497 124.345 122.820 0.046 0.000 1.933 129 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 129 A C 2.402 180.036 177.584 0.084 0.000 1.175 129 A CA 1.558 53.623 52.037 0.046 0.000 0.628 129 A CB -0.644 18.381 19.000 0.042 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.652 122.243 122.820 0.125 0.000 1.933 130 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 130 A C 2.212 179.843 177.584 0.078 0.000 1.175 130 A CA 1.802 53.925 52.037 0.142 0.000 0.628 130 A CB -0.796 18.296 19.000 0.152 0.000 0.814 130 A HN 0.372 nan 8.150 nan 0.000 0.444 131 V N 0.900 120.841 119.914 0.045 0.000 2.453 131 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 131 V C 2.462 178.549 176.094 -0.011 0.000 1.048 131 V CA 1.972 64.270 62.300 -0.002 0.000 1.049 131 V CB -0.813 31.008 31.823 -0.003 0.000 0.672 131 V HN 0.749 nan 8.190 nan 0.000 0.457 132 N N 0.271 118.983 118.700 0.020 0.000 2.188 132 N HA -0.109 4.630 4.740 -0.001 0.000 0.184 132 N C 1.896 177.452 175.510 0.077 0.000 1.018 132 N CA 1.192 54.256 53.050 0.023 0.000 0.858 132 N CB -0.032 38.469 38.487 0.023 0.000 0.989 132 N HN 0.420 nan 8.380 nan 0.000 0.426 133 L N 0.884 122.199 121.223 0.153 0.000 2.127 133 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 133 L C 2.506 179.566 176.870 0.317 0.000 1.089 133 L CA 1.226 56.275 54.840 0.349 0.000 0.757 133 L CB -0.392 41.932 42.059 0.442 0.000 0.899 133 L HN 0.182 nan 8.230 nan 0.000 0.434 134 A N -0.254 122.566 122.820 0.000 0.000 2.066 134 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 134 A C 1.215 178.603 177.584 -0.327 0.000 1.157 134 A CA 0.778 52.538 52.037 -0.461 0.000 0.670 134 A CB -0.252 18.292 19.000 -0.760 0.000 0.804 134 A HN 0.310 nan 8.150 nan 0.000 0.453 135 K N 1.705 122.046 120.400 -0.098 0.000 2.333 135 K HA 0.297 4.616 4.320 -0.001 0.000 0.241 135 K C -0.595 176.018 176.600 0.021 0.000 1.193 135 K CA 0.219 56.477 56.287 -0.048 0.000 1.142 135 K CB -0.006 32.464 32.500 -0.050 0.000 1.731 135 K HN 0.440 nan 8.250 nan 0.000 0.344 136 S N -0.761 115.015 115.700 0.125 0.000 2.570 136 S HA 0.298 4.767 4.470 -0.001 0.000 0.270 136 S C 0.567 175.324 174.600 0.261 0.000 1.149 136 S CA -1.167 57.141 58.200 0.180 0.000 0.837 136 S CB 2.080 65.511 63.200 0.384 0.000 1.124 136 S HN 0.507 nan 8.310 nan 0.000 0.465 137 R N -0.136 120.499 120.500 0.225 0.000 2.091 137 R HA -0.126 4.214 4.340 -0.001 0.000 0.238 137 R C 1.890 178.383 176.300 0.320 0.000 1.136 137 R CA 2.110 58.343 56.100 0.222 0.000 0.959 137 R CB -0.524 29.886 30.300 0.183 0.000 0.856 137 R HN 0.796 nan 8.270 nan 0.000 0.437 138 W N 0.702 122.144 121.300 0.235 0.000 2.302 138 W HA -0.328 4.332 4.660 0.000 0.000 0.320 138 W C 1.905 178.564 176.519 0.233 0.000 1.241 138 W CA 2.057 59.554 57.345 0.253 0.000 1.264 138 W CB -1.022 28.666 29.460 0.379 0.000 1.154 138 W HN 0.238 nan 8.180 nan 0.000 0.483 139 Y N 1.295 121.609 120.300 0.023 0.000 2.200 139 Y HA -0.191 4.359 4.550 -0.001 0.000 0.290 139 Y C 2.211 178.023 175.900 -0.146 0.000 1.137 139 Y CA 2.664 60.600 58.100 -0.274 0.000 1.163 139 Y CB -0.933 37.478 38.460 -0.081 0.000 0.988 139 Y HN 0.015 nan 8.280 nan 0.000 0.518 140 N N -0.602 118.192 118.700 0.157 0.000 2.244 140 N HA -0.173 4.567 4.740 -0.001 0.000 0.183 140 N C 1.643 177.122 175.510 -0.051 0.000 1.016 140 N CA 1.299 54.381 53.050 0.053 0.000 0.866 140 N CB -0.046 38.518 38.487 0.127 0.000 0.980 140 N HN 0.342 nan 8.380 nan 0.000 0.430 141 Q N -0.545 119.244 119.800 -0.019 0.000 2.163 141 Q HA 0.049 4.388 4.340 -0.001 0.000 0.198 141 Q C 0.475 176.427 176.000 -0.081 0.000 0.954 141 Q CA 1.046 56.835 55.803 -0.023 0.000 0.851 141 Q CB 0.104 28.871 28.738 0.048 0.000 0.928 141 Q HN 0.430 nan 8.270 nan 0.000 0.459 142 T N -2.120 112.339 114.554 -0.159 0.000 3.504 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.286 142 T C -2.343 172.127 174.700 -0.383 0.000 1.530 142 T CA -1.527 60.457 62.100 -0.192 0.000 1.652 142 T CB 1.317 70.139 68.868 -0.078 0.000 0.895 142 T HN -0.110 nan 8.240 nan 0.000 0.674 143 P HA -0.068 nan 4.420 nan 0.000 0.217 143 P C 1.292 178.308 177.300 -0.474 0.000 1.150 143 P CA 0.999 63.687 63.100 -0.688 0.000 0.832 143 P CB 0.215 31.541 31.700 -0.623 0.000 0.787 144 N N -0.284 118.241 118.700 -0.291 0.000 2.142 144 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 144 N C 2.005 177.402 175.510 -0.189 0.000 1.023 144 N CA 0.843 53.769 53.050 -0.207 0.000 0.852 144 N CB -0.597 37.803 38.487 -0.145 0.000 0.998 144 N HN 0.169 nan 8.380 nan 0.000 0.424 145 R N 0.875 121.273 120.500 -0.170 0.000 2.066 145 R HA 0.023 4.362 4.340 -0.001 0.000 0.232 145 R C 2.022 178.250 176.300 -0.119 0.000 1.131 145 R CA 1.216 57.265 56.100 -0.085 0.000 0.955 145 R CB -0.193 30.111 30.300 0.007 0.000 0.851 145 R HN 0.135 nan 8.270 nan 0.000 0.432 146 A N 1.631 124.218 122.820 -0.389 0.000 1.883 146 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 146 A C 2.012 179.443 177.584 -0.255 0.000 1.186 146 A CA 1.779 53.378 52.037 -0.729 0.000 0.624 146 A CB -0.400 17.767 19.000 -1.388 0.000 0.822 146 A HN 0.357 nan 8.150 nan 0.000 0.444 147 K N -0.724 119.564 120.400 -0.187 0.000 2.103 147 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 147 K C 2.293 178.885 176.600 -0.013 0.000 1.048 147 K CA 1.479 57.750 56.287 -0.026 0.000 0.930 147 K CB -0.204 32.262 32.500 -0.058 0.000 0.716 147 K HN 0.419 nan 8.250 nan 0.000 0.444 148 R N 0.466 120.920 120.500 -0.076 0.000 2.075 148 R HA -0.072 4.267 4.340 -0.001 0.000 0.232 148 R C 2.344 178.691 176.300 0.078 0.000 1.126 148 R CA 1.108 57.130 56.100 -0.130 0.000 0.963 148 R CB -0.352 29.698 30.300 -0.416 0.000 0.858 148 R HN 0.011 nan 8.270 nan 0.000 0.435 149 V N 1.392 121.416 119.914 0.183 0.000 2.358 149 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 149 V C 2.267 178.499 176.094 0.230 0.000 1.047 149 V CA 1.632 64.080 62.300 0.246 0.000 1.035 149 V CB -0.374 31.714 31.823 0.442 0.000 0.658 149 V HN 0.250 nan 8.190 nan 0.000 0.452 150 I N 0.093 120.862 120.570 0.332 0.000 2.208 150 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 150 I C 2.540 178.799 176.117 0.236 0.000 1.097 150 I CA 1.901 63.426 61.300 0.375 0.000 1.363 150 I CB -0.600 37.583 38.000 0.304 0.000 1.051 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.144 114.488 114.554 0.129 0.000 2.833 151 T HA -0.150 4.200 4.350 -0.001 0.000 0.269 151 T C 1.872 176.585 174.700 0.022 0.000 1.054 151 T CA 1.862 64.004 62.100 0.070 0.000 1.135 151 T CB -0.268 68.620 68.868 0.034 0.000 0.869 151 T HN 0.390 nan 8.240 nan 0.000 0.466 152 T N 1.557 116.108 114.554 -0.004 0.000 2.777 152 T HA -0.011 4.338 4.350 -0.001 0.000 0.266 152 T C 1.529 176.085 174.700 -0.240 0.000 1.040 152 T CA 0.926 62.929 62.100 -0.162 0.000 1.141 152 T CB -0.408 68.342 68.868 -0.195 0.000 0.868 152 T HN 0.260 nan 8.240 nan 0.000 0.444 153 F N 1.308 121.205 119.950 -0.089 0.000 2.146 153 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 153 F C 2.583 178.257 175.800 -0.211 0.000 1.096 153 F CA 0.614 58.530 58.000 -0.140 0.000 1.275 153 F CB -0.432 38.594 39.000 0.043 0.000 1.008 153 F HN -0.031 nan 8.300 nan 0.000 0.480 154 R N -0.155 120.429 120.500 0.138 0.000 2.081 154 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 154 R C 2.115 178.367 176.300 -0.081 0.000 1.131 154 R CA 2.079 58.236 56.100 0.096 0.000 0.960 154 R CB -0.370 30.006 30.300 0.126 0.000 0.856 154 R HN 0.428 nan 8.270 nan 0.000 0.436 155 T N -4.742 109.733 114.554 -0.131 0.000 3.040 155 T HA 0.193 4.543 4.350 -0.001 0.000 0.252 155 T C 1.303 175.829 174.700 -0.290 0.000 1.064 155 T CA 0.580 62.578 62.100 -0.170 0.000 1.110 155 T CB 0.717 69.526 68.868 -0.097 0.000 0.921 155 T HN 0.378 nan 8.240 nan 0.000 0.480 156 G N 1.671 110.239 108.800 -0.386 0.000 2.148 156 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.254 156 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.254 156 G C 0.256 174.921 174.900 -0.391 0.000 0.981 156 G CA 0.787 45.624 45.100 -0.437 0.000 0.670 156 G HN 1.238 nan 8.290 nan 0.000 0.528 157 T N -4.564 109.789 114.554 -0.335 0.000 2.858 157 T HA 0.601 4.950 4.350 -0.001 0.000 0.285 157 T C 0.264 174.781 174.700 -0.303 0.000 1.052 157 T CA -0.472 61.454 62.100 -0.290 0.000 1.009 157 T CB 1.370 70.181 68.868 -0.093 0.000 1.241 157 T HN 0.319 nan 8.240 nan 0.000 0.542 158 W N 0.264 121.564 121.300 -0.000 0.000 3.194 158 W HA 0.278 4.937 4.660 -0.000 0.000 0.408 158 W C 0.817 177.397 176.519 0.102 0.000 1.072 158 W CA -0.601 56.780 57.345 0.059 0.000 1.953 158 W CB 0.181 29.655 29.460 0.023 0.000 1.091 158 W HN 0.716 nan 8.180 nan 0.000 0.699 159 D N 0.826 121.355 120.400 0.215 0.000 2.190 159 D HA -0.209 4.430 4.640 -0.001 0.000 0.200 159 D C 2.213 178.587 176.300 0.123 0.000 0.992 159 D CA 1.624 55.713 54.000 0.148 0.000 0.854 159 D CB -0.442 40.400 40.800 0.071 0.000 0.936 159 D HN 0.212 nan 8.370 nan 0.000 0.462 160 A N -0.384 122.503 122.820 0.112 0.000 2.121 160 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 160 A C 1.301 178.781 177.584 -0.174 0.000 1.154 160 A CA 0.852 52.857 52.037 -0.054 0.000 0.679 160 A CB -0.578 18.348 19.000 -0.124 0.000 0.795 160 A HN 0.275 nan 8.150 nan 0.000 0.458 161 Y N -0.159 120.205 120.300 0.108 0.000 2.458 161 Y HA 0.239 4.789 4.550 -0.001 0.000 0.256 161 Y C 0.834 176.759 175.900 0.040 0.000 1.159 161 Y CA -0.034 58.113 58.100 0.079 0.000 1.261 161 Y CB 0.234 38.758 38.460 0.108 0.000 1.119 161 Y HN 0.180 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.489 120.400 0.148 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.087 0.000 0.838 162 K CB 0.000 32.553 32.500 0.088 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543