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 2j6y_1_C DATA FIRST_RESID 3 DATA SEQUENCE FREVIEQRYH QLLSRYIAEL TKTSLYQAQK FSRKTIEHQI PPEEIISIHR DATA SEQUENCE KVLKELYPSL PEDVFHSLDF LIEVMIGYGM AYQEH 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.730 175.800 -0.116 0.000 0.967 3 F CA 0.000 57.876 58.000 -0.206 0.000 1.383 3 F CB 0.000 38.594 39.000 -0.676 0.000 1.145 4 R N 1.355 121.787 120.500 -0.113 0.000 2.249 4 R HA -0.061 4.278 4.340 -0.002 0.000 0.230 4 R C 1.616 177.823 176.300 -0.156 0.000 1.121 4 R CA 1.697 57.702 56.100 -0.157 0.000 0.997 4 R CB -0.366 29.907 30.300 -0.046 0.000 0.867 4 R HN 0.442 nan 8.270 nan 0.000 0.465 5 E N -0.428 119.703 120.200 -0.114 0.000 2.358 5 E HA -0.074 4.274 4.350 -0.002 0.000 0.195 5 E C 1.077 177.614 176.600 -0.106 0.000 1.010 5 E CA 1.188 57.541 56.400 -0.079 0.000 0.856 5 E CB 0.509 30.191 29.700 -0.029 0.000 0.795 5 E HN 0.322 nan 8.360 nan 0.000 0.504 6 V N -2.612 117.186 119.914 -0.193 0.000 3.485 6 V HA 0.170 4.289 4.120 -0.002 0.000 0.280 6 V C 1.695 177.633 176.094 -0.260 0.000 1.495 6 V CA -0.170 62.026 62.300 -0.172 0.000 1.018 6 V CB -0.035 31.741 31.823 -0.078 0.000 0.818 6 V HN 0.085 nan 8.190 nan 0.000 0.436 7 I N 1.290 121.573 120.570 -0.479 0.000 2.208 7 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 7 I C 2.537 178.633 176.117 -0.035 0.000 1.097 7 I CA 2.277 63.300 61.300 -0.461 0.000 1.363 7 I CB 0.189 37.822 38.000 -0.610 0.000 1.051 7 I HN 0.421 nan 8.210 nan 0.000 0.413 8 E N -0.100 120.073 120.200 -0.045 0.000 2.072 8 E HA -0.271 4.078 4.350 -0.002 0.000 0.191 8 E C 2.123 178.770 176.600 0.078 0.000 0.985 8 E CA 0.943 57.369 56.400 0.043 0.000 0.801 8 E CB -0.217 29.487 29.700 0.006 0.000 0.750 8 E HN 0.499 nan 8.360 nan 0.000 0.452 9 Q N 0.989 120.796 119.800 0.011 0.000 2.050 9 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 9 Q C 2.128 178.163 176.000 0.058 0.000 0.980 9 Q CA 1.307 57.111 55.803 0.002 0.000 0.840 9 Q CB 0.053 28.771 28.738 -0.034 0.000 0.898 9 Q HN 0.121 nan 8.270 nan 0.000 0.424 10 R N -0.448 120.096 120.500 0.073 0.000 2.081 10 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 10 R C 2.142 178.465 176.300 0.038 0.000 1.131 10 R CA 1.329 57.498 56.100 0.116 0.000 0.960 10 R CB -1.057 29.402 30.300 0.266 0.000 0.856 10 R HN 0.390 nan 8.270 nan 0.000 0.436 11 Y N 0.939 121.170 120.300 -0.114 0.000 2.242 11 Y HA -0.193 4.354 4.550 -0.004 0.000 0.291 11 Y C 2.665 178.471 175.900 -0.158 0.000 1.137 11 Y CA 1.565 59.460 58.100 -0.341 0.000 1.181 11 Y CB -0.391 37.889 38.460 -0.300 0.000 0.989 11 Y HN 0.198 nan 8.280 nan 0.000 0.527 12 H N 0.355 119.381 119.070 -0.073 0.000 2.319 12 H HA -0.239 4.316 4.556 -0.002 0.000 0.299 12 H C 2.147 177.376 175.328 -0.165 0.000 1.092 12 H CA 2.349 58.328 56.048 -0.114 0.000 1.302 12 H CB -0.227 29.501 29.762 -0.057 0.000 1.373 12 H HN 0.528 nan 8.280 nan 0.000 0.497 13 Q N 0.133 119.973 119.800 0.067 0.000 2.020 13 Q HA -0.097 4.242 4.340 -0.002 0.000 0.202 13 Q C 2.843 178.787 176.000 -0.094 0.000 0.982 13 Q CA 1.476 57.290 55.803 0.019 0.000 0.838 13 Q CB 0.060 28.819 28.738 0.036 0.000 0.899 13 Q HN 0.461 nan 8.270 nan 0.000 0.423 14 L N 0.242 121.359 121.223 -0.176 0.000 2.017 14 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 14 L C 2.538 179.250 176.870 -0.264 0.000 1.073 14 L CA 0.672 55.383 54.840 -0.215 0.000 0.745 14 L CB -0.544 41.338 42.059 -0.295 0.000 0.894 14 L HN 0.346 nan 8.230 nan 0.000 0.432 15 L N 0.078 121.011 121.223 -0.483 0.000 2.017 15 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 15 L C 2.842 179.600 176.870 -0.187 0.000 1.073 15 L CA 2.252 56.850 54.840 -0.404 0.000 0.745 15 L CB -0.559 41.115 42.059 -0.643 0.000 0.894 15 L HN 0.361 nan 8.230 nan 0.000 0.432 16 S N -0.738 114.816 115.700 -0.243 0.000 2.368 16 S HA -0.276 4.193 4.470 -0.002 0.000 0.225 16 S C 2.161 176.701 174.600 -0.100 0.000 1.030 16 S CA 1.106 59.191 58.200 -0.192 0.000 0.999 16 S CB -0.704 62.341 63.200 -0.258 0.000 0.844 16 S HN 0.505 nan 8.310 nan 0.000 0.459 17 R N 0.557 121.014 120.500 -0.071 0.000 2.083 17 R HA -0.149 4.190 4.340 -0.002 0.000 0.237 17 R C 2.214 178.511 176.300 -0.006 0.000 1.137 17 R CA 1.753 57.836 56.100 -0.028 0.000 0.951 17 R CB -1.123 29.174 30.300 -0.005 0.000 0.851 17 R HN 0.563 nan 8.270 nan 0.000 0.434 18 Y N 0.644 120.897 120.300 -0.078 0.000 2.145 18 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 18 Y C 1.785 177.666 175.900 -0.031 0.000 1.145 18 Y CA 1.904 59.974 58.100 -0.050 0.000 1.148 18 Y CB -0.233 38.190 38.460 -0.063 0.000 0.981 18 Y HN 0.083 nan 8.280 nan 0.000 0.507 19 I N 0.109 120.549 120.570 -0.217 0.000 2.286 19 I HA -0.306 3.863 4.170 -0.002 0.000 0.248 19 I C 2.624 178.619 176.117 -0.205 0.000 1.115 19 I CA 1.259 62.418 61.300 -0.235 0.000 1.392 19 I CB -0.753 37.236 38.000 -0.017 0.000 1.065 19 I HN 0.336 nan 8.210 nan 0.000 0.418 20 A N 0.035 122.773 122.820 -0.138 0.000 1.929 20 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 20 A C 2.232 179.746 177.584 -0.116 0.000 1.176 20 A CA 1.329 53.306 52.037 -0.099 0.000 0.628 20 A CB -0.181 18.780 19.000 -0.065 0.000 0.816 20 A HN 0.304 nan 8.150 nan 0.000 0.444 21 E N -0.882 119.231 120.200 -0.146 0.000 2.162 21 E HA 0.166 4.515 4.350 -0.002 0.000 0.193 21 E C 0.563 177.070 176.600 -0.154 0.000 0.953 21 E CA 0.298 56.632 56.400 -0.109 0.000 0.849 21 E CB -0.146 29.526 29.700 -0.046 0.000 0.810 21 E HN 0.510 nan 8.360 nan 0.000 0.470 22 L N 2.122 123.144 121.223 -0.335 0.000 3.839 22 L HA -0.208 4.131 4.340 -0.002 0.000 0.416 22 L C 0.381 177.218 176.870 -0.054 0.000 1.195 22 L CA 0.605 55.202 54.840 -0.404 0.000 0.946 22 L CB -2.291 39.575 42.059 -0.321 0.000 1.891 22 L HN 0.159 nan 8.230 nan 0.000 0.963 23 T N -5.026 109.556 114.554 0.048 0.000 2.912 23 T HA 0.455 4.804 4.350 -0.002 0.000 0.280 23 T C 1.155 175.964 174.700 0.182 0.000 0.989 23 T CA -0.934 61.224 62.100 0.097 0.000 0.995 23 T CB 2.074 70.977 68.868 0.060 0.000 1.077 23 T HN -0.012 nan 8.240 nan 0.000 0.531 24 K N 0.488 120.961 120.400 0.122 0.000 2.228 24 K HA 0.040 4.359 4.320 -0.002 0.000 0.202 24 K C 2.373 179.046 176.600 0.122 0.000 1.051 24 K CA 0.892 57.251 56.287 0.119 0.000 0.960 24 K CB -0.968 31.573 32.500 0.067 0.000 0.743 24 K HN 0.719 nan 8.250 nan 0.000 0.458 25 T N 1.400 116.007 114.554 0.088 0.000 2.777 25 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 25 T C 2.072 176.866 174.700 0.156 0.000 1.040 25 T CA 1.862 64.014 62.100 0.088 0.000 1.141 25 T CB -0.150 68.741 68.868 0.038 0.000 0.868 25 T HN 0.417 nan 8.240 nan 0.000 0.444 26 S N 1.851 117.649 115.700 0.162 0.000 2.355 26 S HA -0.045 4.424 4.470 -0.002 0.000 0.222 26 S C 2.036 176.747 174.600 0.184 0.000 1.031 26 S CA 0.717 59.030 58.200 0.188 0.000 0.993 26 S CB -0.859 62.468 63.200 0.212 0.000 0.859 26 S HN 0.258 nan 8.310 nan 0.000 0.453 27 L N 0.811 122.151 121.223 0.195 0.000 2.043 27 L HA -0.074 4.265 4.340 -0.002 0.000 0.212 27 L C 2.320 179.177 176.870 -0.020 0.000 1.075 27 L CA 1.866 56.632 54.840 -0.123 0.000 0.752 27 L CB -1.271 40.676 42.059 -0.187 0.000 0.891 27 L HN 0.434 nan 8.230 nan 0.000 0.432 28 Y N -0.072 120.213 120.300 -0.026 0.000 2.256 28 Y HA -0.295 4.250 4.550 -0.008 0.000 0.288 28 Y C 2.420 178.329 175.900 0.016 0.000 1.155 28 Y CA 1.777 59.874 58.100 -0.004 0.000 1.203 28 Y CB -0.123 38.346 38.460 0.015 0.000 0.980 28 Y HN 0.375 nan 8.280 nan 0.000 0.530 29 Q N 0.009 119.863 119.800 0.089 0.000 2.234 29 Q HA -0.174 4.165 4.340 -0.002 0.000 0.206 29 Q C 2.511 178.507 176.000 -0.007 0.000 0.980 29 Q CA 1.173 56.996 55.803 0.034 0.000 0.869 29 Q CB -0.889 27.891 28.738 0.070 0.000 0.912 29 Q HN 0.642 nan 8.270 nan 0.000 0.436 30 A N 1.142 123.935 122.820 -0.045 0.000 1.908 30 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 30 A C 2.104 179.707 177.584 0.032 0.000 1.181 30 A CA 1.435 53.482 52.037 0.017 0.000 0.627 30 A CB -0.412 18.558 19.000 -0.049 0.000 0.818 30 A HN 0.382 nan 8.150 nan 0.000 0.445 31 Q N -0.461 119.254 119.800 -0.142 0.000 2.172 31 Q HA -0.128 4.211 4.340 -0.002 0.000 0.200 31 Q C 1.964 177.852 176.000 -0.186 0.000 0.964 31 Q CA 1.329 57.016 55.803 -0.194 0.000 0.855 31 Q CB -0.145 28.408 28.738 -0.308 0.000 0.918 31 Q HN 0.674 nan 8.270 nan 0.000 0.444 32 K N 0.113 120.377 120.400 -0.227 0.000 2.057 32 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 32 K C 1.907 178.538 176.600 0.051 0.000 1.050 32 K CA 0.955 57.185 56.287 -0.094 0.000 0.935 32 K CB -0.277 32.188 32.500 -0.059 0.000 0.715 32 K HN 0.079 nan 8.250 nan 0.000 0.439 33 F N 2.829 122.769 119.950 -0.017 0.000 2.065 33 F HA -0.303 4.224 4.527 0.000 0.000 0.298 33 F C 2.620 178.457 175.800 0.062 0.000 1.112 33 F CA 2.072 60.116 58.000 0.074 0.000 1.212 33 F CB -0.571 38.511 39.000 0.137 0.000 0.975 33 F HN 0.058 nan 8.300 nan 0.000 0.476 34 S N 0.527 116.267 115.700 0.066 0.000 2.368 34 S HA -0.211 4.258 4.470 -0.002 0.000 0.225 34 S C 2.163 176.704 174.600 -0.099 0.000 1.030 34 S CA 1.009 59.182 58.200 -0.045 0.000 0.999 34 S CB -0.799 62.415 63.200 0.023 0.000 0.844 34 S HN 0.465 nan 8.310 nan 0.000 0.459 35 R N 1.646 122.097 120.500 -0.081 0.000 2.112 35 R HA -0.126 4.213 4.340 -0.002 0.000 0.242 35 R C 2.549 178.775 176.300 -0.124 0.000 1.137 35 R CA 1.938 57.985 56.100 -0.088 0.000 0.944 35 R CB -0.475 29.780 30.300 -0.074 0.000 0.857 35 R HN 0.524 nan 8.270 nan 0.000 0.435 36 K N -0.192 120.096 120.400 -0.187 0.000 1.991 36 K HA -0.159 4.160 4.320 -0.002 0.000 0.212 36 K C 2.374 178.823 176.600 -0.251 0.000 1.049 36 K CA 2.276 58.374 56.287 -0.314 0.000 0.932 36 K CB -0.438 31.736 32.500 -0.543 0.000 0.717 36 K HN 0.396 nan 8.250 nan 0.000 0.441 37 T N -0.011 114.376 114.554 -0.278 0.000 2.746 37 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 37 T C 2.013 176.685 174.700 -0.047 0.000 1.039 37 T CA 1.165 63.178 62.100 -0.144 0.000 1.142 37 T CB -0.496 68.208 68.868 -0.273 0.000 0.866 37 T HN 0.104 nan 8.240 nan 0.000 0.444 38 I N 1.716 122.243 120.570 -0.072 0.000 2.179 38 I HA -0.157 4.012 4.170 -0.002 0.000 0.242 38 I C 2.880 178.971 176.117 -0.043 0.000 1.088 38 I CA 1.729 63.003 61.300 -0.044 0.000 1.357 38 I CB -0.474 37.499 38.000 -0.046 0.000 1.051 38 I HN 0.355 nan 8.210 nan 0.000 0.409 39 E N 0.018 120.181 120.200 -0.062 0.000 2.130 39 E HA -0.262 4.087 4.350 -0.002 0.000 0.196 39 E C 1.515 178.007 176.600 -0.179 0.000 0.998 39 E CA 1.442 57.775 56.400 -0.113 0.000 0.806 39 E CB -0.303 29.316 29.700 -0.136 0.000 0.738 39 E HN 0.634 nan 8.360 nan 0.000 0.459 40 H N 0.091 119.089 119.070 -0.119 0.000 2.524 40 H HA 0.149 4.704 4.556 -0.002 0.000 0.280 40 H C -0.117 175.194 175.328 -0.028 0.000 1.018 40 H CA 0.195 56.208 56.048 -0.058 0.000 1.165 40 H CB 0.145 29.907 29.762 0.001 0.000 1.411 40 H HN 0.101 nan 8.280 nan 0.000 0.569 41 Q N -0.020 119.796 119.800 0.026 0.000 2.481 41 Q HA -0.158 4.181 4.340 -0.002 0.000 0.272 41 Q C -0.638 175.369 176.000 0.010 0.000 1.157 41 Q CA 0.093 55.891 55.803 -0.008 0.000 0.935 41 Q CB -1.160 27.549 28.738 -0.048 0.000 1.338 41 Q HN 0.437 nan 8.270 nan 0.000 0.494 42 I N 2.365 122.958 120.570 0.039 0.000 2.517 42 I HA 0.140 4.309 4.170 -0.002 0.000 0.285 42 I C -1.260 174.868 176.117 0.018 0.000 1.106 42 I CA -1.604 59.714 61.300 0.031 0.000 1.402 42 I CB -0.347 37.672 38.000 0.032 0.000 1.399 42 I HN -0.014 nan 8.210 nan 0.000 0.535 43 P HA 0.214 nan 4.420 nan 0.000 0.274 43 P C -2.138 175.187 177.300 0.041 0.000 1.237 43 P CA -1.474 61.656 63.100 0.049 0.000 0.793 43 P CB 0.195 31.939 31.700 0.073 0.000 0.977 44 P HA -0.194 nan 4.420 nan 0.000 0.216 44 P C 1.359 178.668 177.300 0.014 0.000 1.150 44 P CA 1.609 64.722 63.100 0.021 0.000 0.837 44 P CB -0.045 31.668 31.700 0.021 0.000 0.786 45 E N 1.333 121.554 120.200 0.037 0.000 2.150 45 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 45 E C 1.974 178.586 176.600 0.020 0.000 0.985 45 E CA 1.207 57.624 56.400 0.028 0.000 0.814 45 E CB -0.858 28.867 29.700 0.041 0.000 0.752 45 E HN 0.341 nan 8.360 nan 0.000 0.466 46 E N 0.502 120.714 120.200 0.020 0.000 2.110 46 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 46 E C 2.154 178.748 176.600 -0.009 0.000 0.988 46 E CA 1.043 57.449 56.400 0.009 0.000 0.804 46 E CB 0.033 29.739 29.700 0.010 0.000 0.745 46 E HN 0.213 nan 8.360 nan 0.000 0.458 47 I N 1.331 121.894 120.570 -0.012 0.000 2.118 47 I HA -0.314 3.855 4.170 -0.002 0.000 0.241 47 I C 2.460 178.544 176.117 -0.056 0.000 1.070 47 I CA 1.389 62.665 61.300 -0.039 0.000 1.327 47 I CB -1.193 36.803 38.000 -0.007 0.000 1.034 47 I HN 0.275 nan 8.210 nan 0.000 0.405 48 I N 0.573 121.134 120.570 -0.014 0.000 2.208 48 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 48 I C 2.635 178.795 176.117 0.071 0.000 1.097 48 I CA 1.296 62.610 61.300 0.024 0.000 1.363 48 I CB -0.537 37.469 38.000 0.010 0.000 1.051 48 I HN 0.128 nan 8.210 nan 0.000 0.413 49 S N 1.071 116.797 115.700 0.044 0.000 2.359 49 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 49 S C 2.043 176.666 174.600 0.038 0.000 1.035 49 S CA 1.421 59.651 58.200 0.050 0.000 1.018 49 S CB -0.433 62.785 63.200 0.030 0.000 0.876 49 S HN 0.342 nan 8.310 nan 0.000 0.448 50 I N 0.733 121.295 120.570 -0.013 0.000 2.163 50 I HA -0.268 3.901 4.170 -0.002 0.000 0.243 50 I C 2.470 178.565 176.117 -0.036 0.000 1.085 50 I CA 1.794 63.059 61.300 -0.059 0.000 1.347 50 I CB -0.471 37.437 38.000 -0.153 0.000 1.044 50 I HN 0.336 nan 8.210 nan 0.000 0.408 51 H N 0.939 119.925 119.070 -0.140 0.000 2.319 51 H HA -0.203 4.352 4.556 -0.002 0.000 0.299 51 H C 2.462 177.893 175.328 0.171 0.000 1.092 51 H CA 1.941 58.032 56.048 0.071 0.000 1.302 51 H CB -0.013 29.790 29.762 0.068 0.000 1.373 51 H HN 0.070 nan 8.280 nan 0.000 0.497 52 R N 0.727 121.380 120.500 0.256 0.000 2.083 52 R HA -0.177 4.162 4.340 -0.002 0.000 0.237 52 R C 2.367 178.767 176.300 0.167 0.000 1.137 52 R CA 2.029 58.301 56.100 0.288 0.000 0.951 52 R CB -0.220 30.232 30.300 0.253 0.000 0.851 52 R HN 0.345 nan 8.270 nan 0.000 0.434 53 K N 0.047 120.491 120.400 0.074 0.000 2.026 53 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 53 K C 1.970 178.586 176.600 0.028 0.000 1.048 53 K CA 1.558 57.852 56.287 0.012 0.000 0.929 53 K CB -0.018 32.489 32.500 0.011 0.000 0.713 53 K HN 0.078 nan 8.250 nan 0.000 0.439 54 V N 1.666 121.616 119.914 0.060 0.000 2.343 54 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 54 V C 2.337 178.431 176.094 0.000 0.000 1.051 54 V CA 1.519 63.857 62.300 0.064 0.000 1.036 54 V CB -0.392 31.510 31.823 0.131 0.000 0.654 54 V HN 0.354 nan 8.190 nan 0.000 0.451 55 L N 0.438 121.673 121.223 0.021 0.000 2.083 55 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 55 L C 2.409 179.460 176.870 0.303 0.000 1.083 55 L CA 2.278 57.210 54.840 0.153 0.000 0.752 55 L CB -0.627 41.554 42.059 0.203 0.000 0.899 55 L HN 0.301 nan 8.230 nan 0.000 0.433 56 K N -0.155 120.372 120.400 0.212 0.000 2.097 56 K HA -0.221 4.098 4.320 -0.002 0.000 0.205 56 K C 2.114 178.703 176.600 -0.018 0.000 1.050 56 K CA 1.806 58.065 56.287 -0.047 0.000 0.938 56 K CB -0.257 31.887 32.500 -0.593 0.000 0.718 56 K HN 0.486 nan 8.250 nan 0.000 0.442 57 E N 0.047 120.237 120.200 -0.017 0.000 2.106 57 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 57 E C 1.875 178.447 176.600 -0.046 0.000 0.984 57 E CA 1.108 57.503 56.400 -0.008 0.000 0.806 57 E CB -0.044 29.690 29.700 0.057 0.000 0.750 57 E HN 0.347 nan 8.360 nan 0.000 0.458 58 L N -0.457 120.685 121.223 -0.136 0.000 2.093 58 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 58 L C 0.405 176.931 176.870 -0.574 0.000 1.085 58 L CA 0.813 55.385 54.840 -0.448 0.000 0.755 58 L CB 0.117 41.760 42.059 -0.693 0.000 0.904 58 L HN 0.188 nan 8.230 nan 0.000 0.435 59 Y N -1.926 118.404 120.300 0.051 0.000 2.592 59 Y HA 0.275 4.824 4.550 -0.002 0.000 0.354 59 Y C -1.853 174.111 175.900 0.106 0.000 1.063 59 Y CA -2.133 56.009 58.100 0.069 0.000 1.205 59 Y CB 0.199 38.702 38.460 0.072 0.000 1.106 59 Y HN -0.083 nan 8.280 nan 0.000 0.649 60 P HA -0.155 nan 4.420 nan 0.000 0.223 60 P C 1.389 178.764 177.300 0.124 0.000 1.144 60 P CA 1.620 64.776 63.100 0.093 0.000 0.783 60 P CB 0.320 32.038 31.700 0.031 0.000 0.771 61 S N -2.039 113.752 115.700 0.151 0.000 2.548 61 S HA 0.083 4.552 4.470 -0.002 0.000 0.215 61 S C 0.770 175.454 174.600 0.140 0.000 0.976 61 S CA -0.269 58.004 58.200 0.122 0.000 0.908 61 S CB -1.070 62.184 63.200 0.091 0.000 0.781 61 S HN 0.006 nan 8.310 nan 0.000 0.519 62 L N 2.415 123.763 121.223 0.209 0.000 2.543 62 L HA 0.176 4.515 4.340 -0.002 0.000 0.285 62 L C -2.125 174.839 176.870 0.157 0.000 1.236 62 L CA -1.419 53.513 54.840 0.153 0.000 0.871 62 L CB -0.211 41.926 42.059 0.131 0.000 1.121 62 L HN 0.103 nan 8.230 nan 0.000 0.501 63 P HA -0.054 nan 4.420 nan 0.000 0.266 63 P C 0.242 177.588 177.300 0.076 0.000 1.195 63 P CA -0.004 63.125 63.100 0.048 0.000 0.768 63 P CB 0.611 32.311 31.700 0.000 0.000 0.838 64 E N 1.965 122.236 120.200 0.117 0.000 2.204 64 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 64 E C 0.970 177.556 176.600 -0.024 0.000 0.990 64 E CA 1.524 57.983 56.400 0.098 0.000 0.821 64 E CB -0.486 29.209 29.700 -0.007 0.000 0.750 64 E HN 0.353 nan 8.360 nan 0.000 0.477 65 D N -0.537 119.916 120.400 0.089 0.000 2.182 65 D HA -0.148 4.491 4.640 -0.002 0.000 0.201 65 D C 1.882 178.177 176.300 -0.008 0.000 0.986 65 D CA 1.017 55.097 54.000 0.134 0.000 0.847 65 D CB -0.180 40.678 40.800 0.096 0.000 0.942 65 D HN 0.140 nan 8.370 nan 0.000 0.467 66 V N 0.668 120.472 119.914 -0.183 0.000 2.282 66 V HA -0.272 3.847 4.120 -0.002 0.000 0.249 66 V C 2.132 177.989 176.094 -0.396 0.000 1.057 66 V CA 1.536 63.606 62.300 -0.384 0.000 1.032 66 V CB -0.620 30.783 31.823 -0.701 0.000 0.645 66 V HN 0.091 nan 8.190 nan 0.000 0.447 67 F N -0.855 119.086 119.950 -0.015 0.000 2.206 67 F HA -0.045 4.481 4.527 -0.002 0.000 0.298 67 F C 2.523 178.334 175.800 0.018 0.000 1.090 67 F CA 1.211 59.197 58.000 -0.023 0.000 1.323 67 F CB -1.027 37.923 39.000 -0.083 0.000 1.028 67 F HN 0.199 nan 8.300 nan 0.000 0.492 68 H N -0.011 119.174 119.070 0.192 0.000 2.352 68 H HA -0.147 4.408 4.556 -0.002 0.000 0.299 68 H C 2.552 177.954 175.328 0.123 0.000 1.097 68 H CA 1.712 57.844 56.048 0.138 0.000 1.311 68 H CB -0.884 28.934 29.762 0.093 0.000 1.377 68 H HN 0.314 nan 8.280 nan 0.000 0.504 69 S N 0.727 116.539 115.700 0.188 0.000 2.368 69 S HA -0.098 4.371 4.470 -0.002 0.000 0.225 69 S C 2.312 177.014 174.600 0.170 0.000 1.030 69 S CA 0.930 59.209 58.200 0.132 0.000 0.999 69 S CB -0.707 62.518 63.200 0.042 0.000 0.844 69 S HN 0.321 nan 8.310 nan 0.000 0.459 70 L N 1.317 122.627 121.223 0.145 0.000 2.141 70 L HA -0.075 4.264 4.340 -0.002 0.000 0.209 70 L C 2.408 179.380 176.870 0.170 0.000 1.094 70 L CA 1.344 56.276 54.840 0.154 0.000 0.763 70 L CB -0.740 41.429 42.059 0.183 0.000 0.908 70 L HN 0.266 nan 8.230 nan 0.000 0.437 71 D N -0.105 120.418 120.400 0.204 0.000 2.149 71 D HA -0.221 4.417 4.640 -0.002 0.000 0.198 71 D C 1.923 178.334 176.300 0.185 0.000 0.990 71 D CA 1.282 55.395 54.000 0.188 0.000 0.839 71 D CB -0.158 40.775 40.800 0.221 0.000 0.948 71 D HN 0.212 nan 8.370 nan 0.000 0.460 72 F N 0.909 120.908 119.950 0.081 0.000 2.113 72 F HA -0.121 4.405 4.527 -0.001 0.000 0.297 72 F C 2.112 177.943 175.800 0.051 0.000 1.103 72 F CA 0.615 58.651 58.000 0.060 0.000 1.248 72 F CB -0.263 38.767 39.000 0.050 0.000 0.999 72 F HN -0.115 nan 8.300 nan 0.000 0.475 73 L N 0.672 121.993 121.223 0.162 0.000 2.042 73 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 73 L C 2.202 179.065 176.870 -0.013 0.000 1.076 73 L CA 1.758 56.630 54.840 0.055 0.000 0.749 73 L CB -0.928 41.176 42.059 0.075 0.000 0.893 73 L HN 0.240 nan 8.230 nan 0.000 0.432 74 I N -0.552 120.028 120.570 0.016 0.000 2.145 74 I HA -0.362 3.807 4.170 -0.002 0.000 0.244 74 I C 2.508 178.609 176.117 -0.027 0.000 1.075 74 I CA 1.811 63.116 61.300 0.009 0.000 1.332 74 I CB -0.356 37.668 38.000 0.040 0.000 1.033 74 I HN 0.343 nan 8.210 nan 0.000 0.410 75 E N 0.640 120.789 120.200 -0.084 0.000 2.072 75 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 75 E C 2.135 178.647 176.600 -0.146 0.000 0.985 75 E CA 1.153 57.475 56.400 -0.131 0.000 0.801 75 E CB -0.063 29.507 29.700 -0.218 0.000 0.750 75 E HN 0.260 nan 8.360 nan 0.000 0.452 76 V N 0.548 120.338 119.914 -0.207 0.000 2.332 76 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 76 V C 2.294 178.442 176.094 0.090 0.000 1.055 76 V CA 1.755 64.004 62.300 -0.085 0.000 1.038 76 V CB -0.451 31.321 31.823 -0.086 0.000 0.651 76 V HN 0.405 nan 8.190 nan 0.000 0.450 77 M N -1.069 118.559 119.600 0.047 0.000 2.394 77 M HA 0.002 4.481 4.480 -0.002 0.000 0.264 77 M C 2.111 178.509 176.300 0.163 0.000 1.073 77 M CA 1.400 56.761 55.300 0.101 0.000 1.111 77 M CB -0.923 31.679 32.600 0.003 0.000 1.401 77 M HN 0.319 nan 8.290 nan 0.000 0.448 78 I N -0.265 120.358 120.570 0.089 0.000 2.194 78 I HA -0.244 3.925 4.170 -0.002 0.000 0.246 78 I C 2.449 178.619 176.117 0.088 0.000 1.093 78 I CA 1.510 62.855 61.300 0.075 0.000 1.355 78 I CB -0.940 37.077 38.000 0.029 0.000 1.046 78 I HN 0.322 nan 8.210 nan 0.000 0.413 79 G N -0.437 108.412 108.800 0.082 0.000 2.422 79 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.218 79 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.218 79 G C 1.462 176.370 174.900 0.015 0.000 1.140 79 G CA 0.446 45.550 45.100 0.008 0.000 0.775 79 G HN 0.277 nan 8.290 nan 0.000 0.545 80 Y N 1.162 121.516 120.300 0.090 0.000 2.145 80 Y HA -0.020 4.528 4.550 -0.003 0.000 0.286 80 Y C 3.033 179.065 175.900 0.219 0.000 1.145 80 Y CA 1.153 59.379 58.100 0.210 0.000 1.148 80 Y CB -0.539 38.007 38.460 0.144 0.000 0.981 80 Y HN 0.201 nan 8.280 nan 0.000 0.507 81 G N -0.479 108.495 108.800 0.290 0.000 2.418 81 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 81 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 81 G C 1.611 176.638 174.900 0.212 0.000 1.158 81 G CA 1.148 46.396 45.100 0.246 0.000 0.771 81 G HN 0.313 nan 8.290 nan 0.000 0.545 82 M N 0.678 120.320 119.600 0.070 0.000 2.229 82 M HA 0.072 4.551 4.480 -0.002 0.000 0.264 82 M C 2.907 179.108 176.300 -0.165 0.000 1.063 82 M CA 1.263 56.486 55.300 -0.129 0.000 1.114 82 M CB -0.091 32.421 32.600 -0.146 0.000 1.387 82 M HN 0.319 nan 8.290 nan 0.000 0.420 83 A N -1.103 121.636 122.820 -0.136 0.000 1.975 83 A HA -0.046 4.273 4.320 -0.002 0.000 0.215 83 A C 1.315 178.668 177.584 -0.386 0.000 1.170 83 A CA 1.028 52.864 52.037 -0.336 0.000 0.656 83 A CB -0.272 18.396 19.000 -0.553 0.000 0.821 83 A HN 0.505 nan 8.150 nan 0.000 0.449 84 Y N -1.125 119.193 120.300 0.030 0.000 2.430 84 Y HA 0.216 4.765 4.550 -0.002 0.000 0.254 84 Y C 0.649 176.606 175.900 0.095 0.000 1.088 84 Y CA -0.513 57.623 58.100 0.060 0.000 1.267 84 Y CB 0.414 38.923 38.460 0.081 0.000 1.204 84 Y HN 0.107 nan 8.280 nan 0.000 0.515 85 Q N 2.241 122.220 119.800 0.299 0.000 2.314 85 Q HA 0.082 4.420 4.340 -0.002 0.000 0.258 85 Q C -0.325 175.818 176.000 0.239 0.000 0.954 85 Q CA -0.036 55.910 55.803 0.238 0.000 0.890 85 Q CB 0.758 29.626 28.738 0.216 0.000 1.210 85 Q HN 0.493 nan 8.270 nan 0.000 0.410 86 E N 2.374 122.636 120.200 0.104 0.000 2.415 86 E HA 0.082 4.431 4.350 -0.002 0.000 0.260 86 E C -0.527 176.083 176.600 0.017 0.000 1.016 86 E CA 0.474 56.917 56.400 0.071 0.000 0.924 86 E CB 0.292 30.005 29.700 0.023 0.000 0.961 86 E HN 0.399 nan 8.360 nan 0.000 0.459 87 H N 0.000 119.074 119.070 0.007 0.000 2.539 87 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 87 H CA 0.000 56.050 56.048 0.004 0.000 1.023 87 H CB 0.000 29.762 29.762 0.000 0.000 1.292 87 H HN 0.000 nan 8.280 nan 0.000 0.496