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 2x9r_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 I N 2.525 123.095 120.570 0.000 0.000 2.365 4 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 4 I C -0.155 175.963 176.117 0.000 0.000 1.004 4 I CA -0.188 61.112 61.300 -0.000 0.000 1.311 4 I CB 1.088 39.088 38.000 -0.001 0.000 1.401 4 I HN 0.011 nan 8.210 nan 0.000 0.491 5 R N 6.671 127.171 120.500 0.000 0.000 2.393 5 R HA 0.752 5.092 4.340 -0.000 0.000 0.315 5 R C -1.411 174.889 176.300 -0.000 0.000 0.952 5 R CA -0.735 55.366 56.100 0.001 0.000 0.842 5 R CB 1.023 31.324 30.300 0.001 0.000 1.163 5 R HN 0.712 nan 8.270 nan 0.000 0.450 6 I N 1.091 121.661 120.570 0.000 0.000 2.498 6 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 6 I C -0.801 175.316 176.117 -0.000 0.000 1.032 6 I CA -0.816 60.483 61.300 -0.001 0.000 1.073 6 I CB 1.816 39.815 38.000 -0.003 0.000 1.251 6 I HN 0.229 nan 8.210 nan 0.000 0.426 7 K N 5.914 126.313 120.400 -0.002 0.000 2.098 7 K HA 0.627 4.947 4.320 -0.000 0.000 0.261 7 K C -0.909 175.688 176.600 -0.004 0.000 0.987 7 K CA -0.503 55.783 56.287 -0.001 0.000 0.916 7 K CB 2.008 34.507 32.500 -0.002 0.000 1.039 7 K HN 0.706 nan 8.250 nan 0.000 0.455 8 L N 3.763 124.987 121.223 0.001 0.000 2.470 8 L HA 0.347 4.687 4.340 -0.000 0.000 0.253 8 L C -0.007 176.865 176.870 0.002 0.000 1.163 8 L CA -0.364 54.474 54.840 -0.003 0.000 0.932 8 L CB 0.900 42.960 42.059 0.003 0.000 1.213 8 L HN 0.328 nan 8.230 nan 0.000 0.485 9 R N 0.958 121.448 120.500 -0.017 0.000 2.573 9 R HA 0.901 5.241 4.340 -0.000 0.000 0.272 9 R C 0.142 176.403 176.300 -0.066 0.000 1.009 9 R CA -0.686 55.400 56.100 -0.024 0.000 1.059 9 R CB 1.888 32.162 30.300 -0.043 0.000 1.112 9 R HN 0.540 nan 8.270 nan 0.000 0.517 10 G N -0.195 108.559 108.800 -0.077 0.000 2.316 10 G HA2 0.153 4.113 3.960 -0.000 0.000 0.296 10 G HA3 0.153 4.113 3.960 -0.000 0.000 0.296 10 G C -0.588 174.315 174.900 0.004 0.000 1.399 10 G CA -0.851 44.150 45.100 -0.164 0.000 0.833 10 G HN 0.497 nan 8.290 nan 0.000 0.565 11 F N -0.495 119.531 119.950 0.127 0.000 2.274 11 F HA 0.225 4.752 4.527 -0.000 0.000 0.288 11 F C 1.289 177.203 175.800 0.191 0.000 1.069 11 F CA 0.227 58.339 58.000 0.187 0.000 1.343 11 F CB 0.554 39.615 39.000 0.102 0.000 1.089 11 F HN 0.279 nan 8.300 nan 0.000 0.517 12 D N 0.261 120.811 120.400 0.250 0.000 2.325 12 D HA -0.009 4.631 4.640 -0.000 0.000 0.251 12 D C 1.088 177.361 176.300 -0.044 0.000 1.196 12 D CA 0.056 54.108 54.000 0.087 0.000 0.866 12 D CB 0.481 41.301 40.800 0.033 0.000 1.101 12 D HN 0.307 nan 8.370 nan 0.000 0.476 13 H N 3.772 122.663 119.070 -0.298 0.000 2.372 13 H HA 0.046 4.602 4.556 -0.000 0.000 0.301 13 H C 0.888 176.128 175.328 -0.147 0.000 1.065 13 H CA 0.635 56.493 56.048 -0.316 0.000 1.364 13 H CB 0.007 29.439 29.762 -0.550 0.000 1.406 13 H HN 0.330 nan 8.280 nan 0.000 0.521 14 K N 0.753 120.516 120.400 -1.062 0.000 2.520 14 K HA -0.084 4.236 4.320 -0.000 0.000 0.197 14 K C 1.799 178.234 176.600 -0.275 0.000 1.043 14 K CA 1.648 57.551 56.287 -0.639 0.000 0.944 14 K CB 0.152 32.319 32.500 -0.555 0.000 0.770 14 K HN 0.674 nan 8.250 nan 0.000 0.480 15 T N -2.225 112.207 114.554 -0.204 0.000 3.098 15 T HA 0.041 4.391 4.350 -0.000 0.000 0.246 15 T C 1.530 176.186 174.700 -0.074 0.000 0.983 15 T CA -0.423 61.613 62.100 -0.107 0.000 1.094 15 T CB -0.241 68.582 68.868 -0.075 0.000 1.035 15 T HN 0.037 nan 8.240 nan 0.000 0.456 16 L N 1.905 123.089 121.223 -0.064 0.000 2.447 16 L HA -0.025 4.315 4.340 -0.000 0.000 0.225 16 L C 1.564 178.422 176.870 -0.019 0.000 1.148 16 L CA 2.250 57.073 54.840 -0.028 0.000 0.808 16 L CB -0.972 41.086 42.059 -0.001 0.000 0.928 16 L HN 0.383 nan 8.230 nan 0.000 0.448 17 D N -0.227 120.150 120.400 -0.038 0.000 2.197 17 D HA -0.038 4.602 4.640 -0.000 0.000 0.212 17 D C 2.147 178.433 176.300 -0.023 0.000 0.963 17 D CA 1.245 55.234 54.000 -0.018 0.000 0.864 17 D CB 0.241 41.029 40.800 -0.021 0.000 1.009 17 D HN 0.274 nan 8.370 nan 0.000 0.479 18 A N -0.277 122.518 122.820 -0.041 0.000 2.125 18 A HA -0.056 4.263 4.320 -0.000 0.000 0.219 18 A C 2.094 179.664 177.584 -0.024 0.000 1.156 18 A CA 1.403 53.421 52.037 -0.033 0.000 0.671 18 A CB -0.382 18.593 19.000 -0.042 0.000 0.794 18 A HN 0.233 nan 8.150 nan 0.000 0.459 19 S N -0.886 114.799 115.700 -0.024 0.000 2.562 19 S HA 0.316 4.786 4.470 -0.000 0.000 0.221 19 S C 1.802 176.395 174.600 -0.011 0.000 0.975 19 S CA 0.578 58.767 58.200 -0.019 0.000 0.918 19 S CB 0.118 63.306 63.200 -0.021 0.000 0.772 19 S HN 0.753 nan 8.310 nan 0.000 0.531 20 A N 1.414 124.230 122.820 -0.008 0.000 1.909 20 A HA 0.132 4.452 4.320 -0.000 0.000 0.210 20 A C 1.908 179.491 177.584 -0.002 0.000 1.273 20 A CA 0.445 52.480 52.037 -0.002 0.000 0.654 20 A CB -0.628 18.375 19.000 0.005 0.000 0.945 20 A HN 0.401 nan 8.150 nan 0.000 0.471 21 Q N -0.338 119.460 119.800 -0.003 0.000 2.291 21 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 21 Q C 2.028 178.025 176.000 -0.005 0.000 0.976 21 Q CA 1.494 57.296 55.803 -0.003 0.000 0.875 21 Q CB -0.011 28.725 28.738 -0.004 0.000 0.927 21 Q HN 0.442 nan 8.270 nan 0.000 0.450 22 K N 0.923 121.318 120.400 -0.008 0.000 2.002 22 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 22 K C 1.787 178.383 176.600 -0.006 0.000 1.048 22 K CA 1.417 57.699 56.287 -0.008 0.000 0.930 22 K CB -0.327 32.167 32.500 -0.011 0.000 0.714 22 K HN 0.347 nan 8.250 nan 0.000 0.438 23 I N 0.993 121.559 120.570 -0.006 0.000 2.830 23 I HA -0.176 3.994 4.170 -0.000 0.000 0.263 23 I C 2.087 178.202 176.117 -0.003 0.000 1.230 23 I CA 0.211 61.508 61.300 -0.005 0.000 1.480 23 I CB 0.068 38.065 38.000 -0.005 0.000 1.095 23 I HN -0.122 nan 8.210 nan 0.000 0.455 24 V N 0.631 120.544 119.914 -0.002 0.000 2.407 24 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 24 V C 2.193 178.286 176.094 -0.001 0.000 1.041 24 V CA 1.671 63.971 62.300 -0.001 0.000 1.040 24 V CB -0.386 31.438 31.823 0.001 0.000 0.671 24 V HN 0.417 nan 8.190 nan 0.000 0.455 25 E N 0.412 120.611 120.200 -0.002 0.000 2.250 25 E HA 0.111 4.461 4.350 -0.000 0.000 0.192 25 E C 1.814 178.413 176.600 -0.003 0.000 0.986 25 E CA 0.764 57.162 56.400 -0.002 0.000 0.849 25 E CB -0.116 29.582 29.700 -0.003 0.000 0.797 25 E HN 0.499 nan 8.360 nan 0.000 0.482 26 A N 0.609 123.427 122.820 -0.003 0.000 2.281 26 A HA 0.317 4.637 4.320 -0.000 0.000 0.231 26 A C 1.309 178.891 177.584 -0.003 0.000 1.317 26 A CA 0.901 52.936 52.037 -0.004 0.000 0.959 26 A CB -0.352 18.645 19.000 -0.005 0.000 0.900 26 A HN 0.240 nan 8.150 nan 0.000 0.497 27 A N -1.357 121.462 122.820 -0.002 0.000 2.442 27 A HA 0.215 4.535 4.320 -0.000 0.000 0.158 27 A C 1.526 179.109 177.584 -0.001 0.000 1.759 27 A CA -0.005 52.031 52.037 -0.002 0.000 1.304 27 A CB -0.020 18.979 19.000 -0.002 0.000 1.570 27 A HN 0.313 nan 8.150 nan 0.000 0.440 28 R N 0.623 121.122 120.500 -0.001 0.000 2.377 28 R HA -0.100 4.240 4.340 -0.000 0.000 0.207 28 R C 1.999 178.298 176.300 -0.001 0.000 1.075 28 R CA 1.471 57.570 56.100 -0.001 0.000 1.035 28 R CB -0.142 30.158 30.300 -0.000 0.000 0.857 28 R HN 0.718 nan 8.270 nan 0.000 0.475 29 R N -2.144 118.355 120.500 -0.001 0.000 2.316 29 R HA 0.224 4.564 4.340 -0.000 0.000 0.201 29 R C 1.352 177.652 176.300 -0.001 0.000 0.888 29 R CA 0.341 56.440 56.100 -0.001 0.000 1.041 29 R CB 0.201 30.500 30.300 -0.002 0.000 1.115 29 R HN -0.115 nan 8.270 nan 0.000 0.559 30 S N 0.299 115.998 115.700 -0.001 0.000 2.441 30 S HA 0.252 4.722 4.470 -0.000 0.000 0.224 30 S C 0.825 175.424 174.600 -0.001 0.000 1.043 30 S CA 0.467 58.666 58.200 -0.001 0.000 0.948 30 S CB 0.708 63.907 63.200 -0.002 0.000 0.810 30 S HN 0.558 nan 8.310 nan 0.000 0.504 31 G N 0.169 108.968 108.800 -0.001 0.000 3.013 31 G HA2 0.729 4.689 3.960 -0.000 0.000 0.278 31 G HA3 0.729 4.689 3.960 -0.000 0.000 0.278 31 G C -0.065 174.835 174.900 -0.000 0.000 1.353 31 G CA -0.235 44.865 45.100 -0.001 0.000 1.043 31 G HN 0.375 nan 8.290 nan 0.000 0.523 32 A N -0.765 122.055 122.820 -0.000 0.000 2.404 32 A HA 0.414 4.734 4.320 -0.000 0.000 0.258 32 A C 0.843 178.428 177.584 0.000 0.000 1.644 32 A CA 0.038 52.075 52.037 0.000 0.000 0.847 32 A CB -0.468 18.532 19.000 0.000 0.000 1.473 32 A HN 0.620 nan 8.150 nan 0.000 0.602 33 Q N -1.191 118.609 119.800 0.001 0.000 2.421 33 Q HA 0.406 4.746 4.340 -0.000 0.000 0.255 33 Q C -1.245 174.756 176.000 0.001 0.000 1.013 33 Q CA 0.124 55.928 55.803 0.001 0.000 0.895 33 Q CB 0.830 29.569 28.738 0.001 0.000 1.271 33 Q HN 0.395 nan 8.270 nan 0.000 0.460 34 V N 1.920 121.834 119.914 0.002 0.000 2.525 34 V HA 0.128 4.248 4.120 -0.000 0.000 0.299 34 V C -0.283 175.812 176.094 0.003 0.000 1.034 34 V CA -0.930 61.371 62.300 0.002 0.000 0.863 34 V CB 1.684 33.508 31.823 0.001 0.000 0.999 34 V HN 0.916 nan 8.190 nan 0.000 0.423 35 S N 3.442 119.143 115.700 0.003 0.000 2.629 35 S HA 0.226 4.696 4.470 -0.000 0.000 0.302 35 S C 0.930 175.533 174.600 0.005 0.000 1.244 35 S CA 0.064 58.267 58.200 0.004 0.000 1.098 35 S CB 0.296 63.498 63.200 0.005 0.000 0.858 35 S HN 1.411 nan 8.310 nan 0.000 0.502 36 G N 3.509 112.312 108.800 0.006 0.000 2.818 36 G HA2 0.224 4.184 3.960 -0.000 0.000 0.235 36 G HA3 0.224 4.184 3.960 -0.000 0.000 0.235 36 G C -2.612 172.293 174.900 0.009 0.000 1.244 36 G CA -1.114 43.990 45.100 0.007 0.000 0.853 36 G HN 0.624 nan 8.290 nan 0.000 0.596 37 P HA 0.116 nan 4.420 nan 0.000 0.263 37 P C 0.202 177.512 177.300 0.016 0.000 1.247 37 P CA 0.188 63.296 63.100 0.013 0.000 0.876 37 P CB -0.023 31.685 31.700 0.013 0.000 0.928 38 I N 2.839 123.419 120.570 0.016 0.000 2.312 38 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 38 I C -2.400 173.732 176.117 0.025 0.000 1.031 38 I CA -2.923 58.388 61.300 0.018 0.000 1.293 38 I CB 1.359 39.368 38.000 0.015 0.000 1.403 38 I HN 0.103 nan 8.210 nan 0.000 0.484 39 P HA 0.300 nan 4.420 nan 0.000 0.291 39 P C -0.443 176.880 177.300 0.037 0.000 1.340 39 P CA -0.250 62.875 63.100 0.041 0.000 0.799 39 P CB 1.431 33.159 31.700 0.047 0.000 0.917 40 L N 6.193 127.439 121.223 0.038 0.000 2.452 40 L HA 0.250 4.590 4.340 -0.000 0.000 0.267 40 L C -1.427 175.462 176.870 0.032 0.000 1.188 40 L CA -1.959 52.899 54.840 0.030 0.000 0.821 40 L CB 0.293 42.368 42.059 0.027 0.000 1.102 40 L HN 0.229 nan 8.230 nan 0.000 0.470 41 P HA -0.007 nan 4.420 nan 0.000 0.263 41 P C -0.419 176.882 177.300 0.002 0.000 1.195 41 P CA -0.107 63.000 63.100 0.011 0.000 0.762 41 P CB 0.263 31.965 31.700 0.003 0.000 0.799 42 T N 4.644 119.189 114.554 -0.015 0.000 2.855 42 T HA 0.109 4.459 4.350 -0.000 0.000 0.314 42 T C 0.690 175.342 174.700 -0.081 0.000 1.077 42 T CA -0.095 61.954 62.100 -0.085 0.000 1.095 42 T CB 0.136 68.872 68.868 -0.219 0.000 0.987 42 T HN 0.289 nan 8.240 nan 0.000 0.546 43 R N 1.580 122.027 120.500 -0.088 0.000 2.387 43 R HA 0.539 4.879 4.340 -0.000 0.000 0.314 43 R C -0.899 175.374 176.300 -0.046 0.000 0.958 43 R CA -0.593 55.485 56.100 -0.037 0.000 0.846 43 R CB 1.147 31.455 30.300 0.014 0.000 1.147 43 R HN 0.357 nan 8.270 nan 0.000 0.447 44 V N 3.284 123.178 119.914 -0.033 0.000 2.612 44 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 44 V C 0.609 176.709 176.094 0.010 0.000 1.046 44 V CA -0.744 61.542 62.300 -0.024 0.000 0.946 44 V CB 1.844 33.645 31.823 -0.037 0.000 1.003 44 V HN 0.627 nan 8.190 nan 0.000 0.459 45 R N 2.469 122.998 120.500 0.048 0.000 2.754 45 R HA 0.371 4.711 4.340 -0.000 0.000 0.255 45 R C -0.546 175.859 176.300 0.174 0.000 1.723 45 R CA -0.722 55.438 56.100 0.100 0.000 1.596 45 R CB 0.409 30.840 30.300 0.219 0.000 1.424 45 R HN 0.702 nan 8.270 nan 0.000 0.662 46 R N 0.898 121.417 120.500 0.032 0.000 2.623 46 R HA 0.109 4.449 4.340 -0.000 0.000 0.271 46 R C -0.767 175.535 176.300 0.004 0.000 1.043 46 R CA 0.773 56.894 56.100 0.035 0.000 1.083 46 R CB 0.239 30.474 30.300 -0.109 0.000 0.974 46 R HN 0.154 nan 8.270 nan 0.000 0.436 47 F N 0.633 120.571 119.950 -0.021 0.000 2.500 47 F HA 0.277 4.804 4.527 -0.000 0.000 0.349 47 F C -0.027 175.732 175.800 -0.068 0.000 1.127 47 F CA -0.489 57.514 58.000 0.005 0.000 0.998 47 F CB 1.827 40.890 39.000 0.104 0.000 1.237 47 F HN 0.343 nan 8.300 nan 0.000 0.439 48 T N 3.597 118.181 114.554 0.050 0.000 2.837 48 T HA 0.668 5.018 4.350 -0.000 0.000 0.285 48 T C -0.825 173.864 174.700 -0.018 0.000 0.984 48 T CA -0.432 61.689 62.100 0.035 0.000 1.049 48 T CB 1.659 70.577 68.868 0.085 0.000 0.947 48 T HN 0.437 nan 8.240 nan 0.000 0.472 49 V N 4.000 123.863 119.914 -0.086 0.000 3.216 49 V HA 0.619 4.739 4.120 -0.000 0.000 0.302 49 V C -1.661 174.389 176.094 -0.072 0.000 1.286 49 V CA -1.264 61.009 62.300 -0.046 0.000 1.048 49 V CB 2.175 34.002 31.823 0.006 0.000 1.081 49 V HN 0.825 nan 8.190 nan 0.000 0.442 50 I N 2.099 122.654 120.570 -0.025 0.000 2.331 50 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 50 I C 1.225 177.354 176.117 0.020 0.000 0.998 50 I CA -0.205 61.087 61.300 -0.014 0.000 1.267 50 I CB 0.729 38.732 38.000 0.006 0.000 1.386 50 I HN 0.798 nan 8.210 nan 0.000 0.476 51 R N 4.123 124.629 120.500 0.011 0.000 2.113 51 R HA -0.113 4.227 4.340 -0.000 0.000 0.244 51 R C 1.246 177.588 176.300 0.069 0.000 1.142 51 R CA 1.558 57.679 56.100 0.035 0.000 0.953 51 R CB -0.435 29.871 30.300 0.011 0.000 0.860 51 R HN 0.890 nan 8.270 nan 0.000 0.438 52 G N 1.125 109.987 108.800 0.102 0.000 2.441 52 G HA2 0.110 4.070 3.960 -0.000 0.000 0.243 52 G HA3 0.110 4.070 3.960 -0.000 0.000 0.243 52 G C -1.599 173.405 174.900 0.174 0.000 1.281 52 G CA -1.007 44.207 45.100 0.191 0.000 0.854 52 G HN 0.157 nan 8.290 nan 0.000 0.560 53 P HA 0.055 nan 4.420 nan 0.000 0.240 53 P C 0.605 178.055 177.300 0.251 0.000 1.190 53 P CA 0.428 63.630 63.100 0.170 0.000 0.781 53 P CB 0.382 32.163 31.700 0.133 0.000 0.931 54 F N 0.671 120.648 119.950 0.044 0.000 2.444 54 F HA 0.456 4.983 4.527 -0.000 0.000 0.263 54 F C 0.038 175.794 175.800 -0.074 0.000 0.912 54 F CA 0.365 58.356 58.000 -0.014 0.000 1.122 54 F CB 0.500 39.486 39.000 -0.023 0.000 1.246 54 F HN -0.409 nan 8.300 nan 0.000 0.752 55 K N 0.423 120.698 120.400 -0.208 0.000 2.762 55 K HA 0.256 4.576 4.320 -0.000 0.000 0.272 55 K C -1.524 174.692 176.600 -0.639 0.000 1.093 55 K CA -0.220 55.814 56.287 -0.423 0.000 1.048 55 K CB 0.526 32.694 32.500 -0.553 0.000 1.304 55 K HN 0.281 nan 8.250 nan 0.000 0.511 56 H N 1.393 120.446 119.070 -0.028 0.000 3.407 56 H HA 0.016 4.572 4.556 -0.000 0.000 0.222 56 H C 0.511 175.821 175.328 -0.032 0.000 1.357 56 H CA -0.376 55.662 56.048 -0.016 0.000 1.145 56 H CB 0.921 30.688 29.762 0.007 0.000 2.622 56 H HN 0.366 nan 8.280 nan 0.000 0.556 57 K N 0.942 121.346 120.400 0.008 0.000 2.540 57 K HA -0.182 4.138 4.320 -0.000 0.000 0.198 57 K C 0.168 176.760 176.600 -0.013 0.000 1.046 57 K CA 1.415 57.692 56.287 -0.017 0.000 0.930 57 K CB 0.209 32.682 32.500 -0.045 0.000 0.761 57 K HN 0.405 nan 8.250 nan 0.000 0.505 58 D N -1.992 118.413 120.400 0.009 0.000 2.607 58 D HA 0.027 4.667 4.640 -0.000 0.000 0.253 58 D C -0.570 175.717 176.300 -0.022 0.000 1.171 58 D CA -0.285 53.707 54.000 -0.013 0.000 1.084 58 D CB 0.594 41.391 40.800 -0.005 0.000 1.203 58 D HN -0.085 nan 8.370 nan 0.000 0.629 59 S N 0.218 115.896 115.700 -0.036 0.000 3.290 59 S HA -0.230 4.239 4.470 -0.000 0.000 0.236 59 S C 0.706 175.271 174.600 -0.057 0.000 0.622 59 S CA 0.704 58.875 58.200 -0.048 0.000 1.360 59 S CB -0.933 62.246 63.200 -0.035 0.000 0.818 59 S HN 0.363 nan 8.310 nan 0.000 0.366 60 R N 0.894 121.338 120.500 -0.093 0.000 2.515 60 R HA 0.671 5.011 4.340 -0.000 0.000 0.209 60 R C 0.091 176.303 176.300 -0.146 0.000 1.255 60 R CA -0.910 55.127 56.100 -0.104 0.000 1.006 60 R CB 0.370 30.596 30.300 -0.123 0.000 1.839 60 R HN 0.463 nan 8.270 nan 0.000 0.514 61 E N 0.146 120.232 120.200 -0.190 0.000 2.354 61 E HA 0.216 4.566 4.350 -0.000 0.000 0.283 61 E C -1.820 174.573 176.600 -0.345 0.000 0.938 61 E CA -0.735 55.541 56.400 -0.205 0.000 0.777 61 E CB 1.781 31.436 29.700 -0.074 0.000 1.222 61 E HN 0.852 nan 8.360 nan 0.000 0.423 62 H N 1.770 120.584 119.070 -0.427 0.000 2.930 62 H HA 0.618 5.174 4.556 -0.000 0.000 0.371 62 H C -1.162 173.865 175.328 -0.503 0.000 1.169 62 H CA -0.996 54.676 56.048 -0.627 0.000 1.157 62 H CB 1.036 30.628 29.762 -0.284 0.000 1.789 62 H HN 0.213 nan 8.280 nan 0.000 0.547 63 F N -0.057 119.979 119.950 0.143 0.000 2.732 63 F HA 0.551 5.078 4.527 -0.000 0.000 0.394 63 F C -0.075 175.745 175.800 0.033 0.000 1.194 63 F CA -1.141 56.886 58.000 0.045 0.000 1.127 63 F CB 0.972 39.988 39.000 0.026 0.000 1.470 63 F HN 0.815 nan 8.300 nan 0.000 0.505 64 E N -0.109 120.245 120.200 0.258 0.000 2.390 64 E HA 0.550 4.900 4.350 -0.000 0.000 0.280 64 E C -2.231 174.411 176.600 0.070 0.000 0.992 64 E CA -1.042 55.458 56.400 0.166 0.000 0.790 64 E CB 2.332 32.066 29.700 0.055 0.000 1.248 64 E HN 0.497 nan 8.360 nan 0.000 0.447 65 L N 2.276 123.533 121.223 0.058 0.000 2.301 65 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 65 L C -0.609 176.212 176.870 -0.081 0.000 1.022 65 L CA -0.385 54.388 54.840 -0.113 0.000 0.854 65 L CB 0.641 42.613 42.059 -0.146 0.000 1.226 65 L HN 0.529 nan 8.230 nan 0.000 0.429 66 R N 2.960 123.404 120.500 -0.094 0.000 2.390 66 R HA 0.488 4.828 4.340 -0.000 0.000 0.291 66 R C -0.524 175.813 176.300 0.063 0.000 1.070 66 R CA -0.259 55.791 56.100 -0.084 0.000 1.014 66 R CB 0.766 30.997 30.300 -0.114 0.000 1.007 66 R HN 0.512 nan 8.270 nan 0.000 0.466 67 T N 3.523 118.066 114.554 -0.018 0.000 3.150 67 T HA 0.191 4.541 4.350 -0.000 0.000 0.383 67 T C -0.964 173.725 174.700 -0.018 0.000 1.313 67 T CA -0.791 61.409 62.100 0.166 0.000 1.235 67 T CB 0.090 69.075 68.868 0.195 0.000 1.088 67 T HN 0.477 nan 8.240 nan 0.000 0.556 68 H N 1.967 121.119 119.070 0.137 0.000 2.683 68 H HA 0.417 4.972 4.556 -0.000 0.000 0.339 68 H C 0.411 175.772 175.328 0.055 0.000 1.081 68 H CA -0.369 55.729 56.048 0.084 0.000 1.432 68 H CB 0.452 30.273 29.762 0.098 0.000 1.462 68 H HN 0.294 nan 8.280 nan 0.000 0.557 69 N N 3.003 121.787 118.700 0.140 0.000 2.399 69 N HA 0.330 5.070 4.740 -0.000 0.000 0.280 69 N C -0.545 175.009 175.510 0.073 0.000 1.008 69 N CA -0.645 52.454 53.050 0.081 0.000 0.894 69 N CB 2.132 40.647 38.487 0.046 0.000 1.273 69 N HN 0.461 nan 8.380 nan 0.000 0.486 70 R N 1.086 121.621 120.500 0.058 0.000 2.637 70 R HA 0.577 4.917 4.340 -0.000 0.000 0.291 70 R C -1.013 175.303 176.300 0.027 0.000 0.963 70 R CA -0.901 55.226 56.100 0.045 0.000 0.901 70 R CB 2.103 32.430 30.300 0.045 0.000 1.160 70 R HN 0.338 nan 8.270 nan 0.000 0.457 71 L N 2.316 123.552 121.223 0.022 0.000 2.401 71 L HA 0.644 4.984 4.340 -0.000 0.000 0.266 71 L C -1.541 175.336 176.870 0.012 0.000 0.991 71 L CA -0.686 54.162 54.840 0.014 0.000 0.818 71 L CB 2.455 44.522 42.059 0.013 0.000 1.321 71 L HN 0.366 nan 8.230 nan 0.000 0.413 72 V N 3.150 123.068 119.914 0.008 0.000 2.777 72 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 72 V C -1.475 174.622 176.094 0.004 0.000 1.112 72 V CA -0.724 61.580 62.300 0.006 0.000 0.917 72 V CB 2.099 33.925 31.823 0.005 0.000 1.018 72 V HN 0.749 nan 8.190 nan 0.000 0.426 73 D N 3.357 123.760 120.400 0.004 0.000 2.601 73 D HA 0.655 5.295 4.640 -0.000 0.000 0.230 73 D C -0.602 175.699 176.300 0.002 0.000 1.106 73 D CA -0.248 53.754 54.000 0.003 0.000 0.873 73 D CB 2.858 43.660 40.800 0.003 0.000 1.515 73 D HN 0.603 nan 8.370 nan 0.000 0.468 74 I N -0.959 119.611 120.570 0.001 0.000 2.562 74 I HA 0.469 4.639 4.170 -0.000 0.000 0.301 74 I C 1.342 177.460 176.117 0.001 0.000 1.003 74 I CA -0.918 60.382 61.300 0.001 0.000 1.127 74 I CB 1.869 39.869 38.000 0.000 0.000 1.304 74 I HN 0.375 nan 8.210 nan 0.000 0.446 75 I N 1.323 121.894 120.570 0.001 0.000 2.368 75 I HA 0.210 4.379 4.170 -0.000 0.000 0.238 75 I C 0.301 176.419 176.117 0.001 0.000 1.076 75 I CA 0.595 61.896 61.300 0.001 0.000 1.397 75 I CB -0.288 37.713 38.000 0.001 0.000 1.141 75 I HN 0.515 nan 8.210 nan 0.000 0.430 76 N N 3.436 122.136 118.700 0.000 0.000 2.500 76 N HA 0.276 5.015 4.740 -0.000 0.000 0.236 76 N C -2.349 173.161 175.510 -0.000 0.000 1.022 76 N CA -1.794 51.257 53.050 0.000 0.000 0.935 76 N CB 0.601 39.088 38.487 0.000 0.000 1.147 76 N HN 0.275 nan 8.380 nan 0.000 0.512 77 P HA -0.075 nan 4.420 nan 0.000 0.235 77 P C -0.540 176.759 177.300 -0.001 0.000 1.670 77 P CA -0.062 63.037 63.100 -0.001 0.000 1.017 77 P CB -0.242 31.458 31.700 -0.001 0.000 1.945 78 N N 2.367 121.067 118.700 -0.001 0.000 2.483 78 N HA -0.016 4.724 4.740 -0.000 0.000 0.264 78 N C 1.208 176.717 175.510 -0.001 0.000 1.197 78 N CA -0.138 52.911 53.050 -0.001 0.000 0.927 78 N CB 0.714 39.200 38.487 -0.001 0.000 1.065 78 N HN 0.017 nan 8.380 nan 0.000 0.461 79 R N 3.017 123.516 120.500 -0.001 0.000 2.280 79 R HA -0.069 4.271 4.340 -0.000 0.000 0.207 79 R C 1.194 177.493 176.300 -0.002 0.000 1.043 79 R CA 0.544 56.643 56.100 -0.001 0.000 1.006 79 R CB -0.144 30.155 30.300 -0.001 0.000 0.885 79 R HN 0.613 nan 8.270 nan 0.000 0.467 80 K N 0.041 120.440 120.400 -0.002 0.000 2.444 80 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 80 K C 0.750 177.349 176.600 -0.002 0.000 1.024 80 K CA 0.688 56.973 56.287 -0.002 0.000 1.077 80 K CB 0.458 32.957 32.500 -0.002 0.000 0.833 80 K HN -0.045 nan 8.250 nan 0.000 0.517 81 T N 0.530 115.083 114.554 -0.002 0.000 3.042 81 T HA 0.106 4.456 4.350 -0.000 0.000 0.245 81 T C 1.113 175.811 174.700 -0.003 0.000 1.029 81 T CA 0.095 62.194 62.100 -0.002 0.000 1.120 81 T CB 0.254 69.121 68.868 -0.002 0.000 0.917 81 T HN 0.070 nan 8.240 nan 0.000 0.467 82 I N 2.205 122.774 120.570 -0.002 0.000 3.605 82 I HA 0.149 4.319 4.170 -0.000 0.000 0.301 82 I C 1.844 177.960 176.117 -0.003 0.000 1.267 82 I CA 0.633 61.931 61.300 -0.003 0.000 1.236 82 I CB -1.204 36.795 38.000 -0.002 0.000 1.010 82 I HN 0.416 nan 8.210 nan 0.000 0.491 83 E N 1.067 121.265 120.200 -0.003 0.000 2.075 83 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 83 E C 1.685 178.283 176.600 -0.003 0.000 0.950 83 E CA 0.352 56.751 56.400 -0.003 0.000 0.859 83 E CB 0.280 29.978 29.700 -0.003 0.000 0.846 83 E HN 0.394 nan 8.360 nan 0.000 0.467 84 Q N 0.973 120.771 119.800 -0.003 0.000 1.858 84 Q HA -0.082 4.258 4.340 -0.000 0.000 0.224 84 Q C 2.441 178.438 176.000 -0.005 0.000 0.980 84 Q CA 1.712 57.513 55.803 -0.004 0.000 0.868 84 Q CB -0.367 28.369 28.738 -0.004 0.000 0.920 84 Q HN 0.259 nan 8.270 nan 0.000 0.427 85 L N 0.167 121.387 121.223 -0.005 0.000 2.064 85 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 85 L C 2.585 179.452 176.870 -0.005 0.000 1.077 85 L CA 1.315 56.152 54.840 -0.005 0.000 0.766 85 L CB -0.622 41.435 42.059 -0.005 0.000 0.890 85 L HN 0.452 nan 8.230 nan 0.000 0.435 86 M N 0.389 119.987 119.600 -0.005 0.000 2.255 86 M HA -0.201 4.279 4.480 -0.000 0.000 0.259 86 M C 1.518 177.814 176.300 -0.005 0.000 1.071 86 M CA 2.494 57.791 55.300 -0.005 0.000 1.074 86 M CB -0.570 32.028 32.600 -0.004 0.000 1.384 86 M HN 0.444 nan 8.290 nan 0.000 0.415 87 T N -4.649 109.902 114.554 -0.005 0.000 3.252 87 T HA 0.189 4.539 4.350 -0.000 0.000 0.295 87 T C 0.503 175.199 174.700 -0.006 0.000 0.897 87 T CA -0.153 61.943 62.100 -0.006 0.000 0.905 87 T CB -0.711 68.153 68.868 -0.005 0.000 1.202 87 T HN 0.217 nan 8.240 nan 0.000 0.592 88 L N 3.322 124.541 121.223 -0.006 0.000 2.801 88 L HA 0.320 4.660 4.340 -0.000 0.000 0.250 88 L C -0.562 176.303 176.870 -0.008 0.000 1.222 88 L CA -0.028 54.808 54.840 -0.007 0.000 1.054 88 L CB -1.122 40.933 42.059 -0.006 0.000 1.330 88 L HN 0.140 nan 8.230 nan 0.000 0.426 89 D N 1.273 121.668 120.400 -0.009 0.000 2.412 89 D HA -0.035 4.605 4.640 -0.000 0.000 0.257 89 D C 0.251 176.545 176.300 -0.011 0.000 1.217 89 D CA 0.387 54.380 54.000 -0.010 0.000 0.897 89 D CB 1.335 42.129 40.800 -0.010 0.000 1.132 89 D HN 0.147 nan 8.370 nan 0.000 0.493 90 L N 5.292 126.507 121.223 -0.013 0.000 3.083 90 L HA 0.248 4.588 4.340 -0.000 0.000 0.286 90 L C -2.317 174.543 176.870 -0.016 0.000 1.307 90 L CA -1.137 53.694 54.840 -0.014 0.000 0.897 90 L CB 0.606 42.657 42.059 -0.013 0.000 1.306 90 L HN 0.178 nan 8.230 nan 0.000 0.569 91 P HA 0.361 nan 4.420 nan 0.000 0.301 91 P C -0.064 177.224 177.300 -0.020 0.000 1.338 91 P CA -0.298 62.789 63.100 -0.021 0.000 0.834 91 P CB 2.297 33.983 31.700 -0.023 0.000 0.967 92 T N 0.776 115.317 114.554 -0.021 0.000 3.056 92 T HA 0.241 4.591 4.350 -0.000 0.000 0.241 92 T C 1.109 175.798 174.700 -0.017 0.000 1.006 92 T CA 1.022 63.112 62.100 -0.017 0.000 1.115 92 T CB -0.377 68.483 68.868 -0.014 0.000 0.939 92 T HN 0.496 nan 8.240 nan 0.000 0.462 93 G N 1.121 109.908 108.800 -0.021 0.000 4.379 93 G HA2 0.534 4.494 3.960 -0.000 0.000 0.290 93 G HA3 0.534 4.494 3.960 -0.000 0.000 0.290 93 G C -0.832 174.037 174.900 -0.053 0.000 1.065 93 G CA -0.072 45.014 45.100 -0.024 0.000 0.833 93 G HN 0.386 nan 8.290 nan 0.000 0.512 94 V N 0.164 120.044 119.914 -0.056 0.000 2.686 94 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 94 V C -0.884 175.170 176.094 -0.066 0.000 1.065 94 V CA -0.845 61.414 62.300 -0.068 0.000 0.894 94 V CB 2.207 34.004 31.823 -0.044 0.000 1.004 94 V HN 0.232 nan 8.190 nan 0.000 0.424 95 E N 4.022 124.172 120.200 -0.084 0.000 2.227 95 E HA 0.751 5.101 4.350 -0.000 0.000 0.268 95 E C -0.900 175.672 176.600 -0.048 0.000 0.990 95 E CA -0.483 55.877 56.400 -0.067 0.000 0.856 95 E CB 1.546 31.195 29.700 -0.085 0.000 1.159 95 E HN 0.603 nan 8.360 nan 0.000 0.401 96 I N -1.214 119.336 120.570 -0.035 0.000 2.827 96 I HA 0.597 4.767 4.170 -0.000 0.000 0.298 96 I C -0.786 175.320 176.117 -0.018 0.000 1.235 96 I CA -0.805 60.481 61.300 -0.024 0.000 1.021 96 I CB 1.794 39.783 38.000 -0.019 0.000 1.259 96 I HN 0.360 nan 8.210 nan 0.000 0.427 97 E N 3.575 123.767 120.200 -0.013 0.000 2.277 97 E HA 0.762 5.112 4.350 -0.000 0.000 0.266 97 E C -1.389 175.207 176.600 -0.007 0.000 0.901 97 E CA -0.686 55.708 56.400 -0.010 0.000 0.782 97 E CB 3.208 32.903 29.700 -0.008 0.000 1.228 97 E HN 0.594 nan 8.360 nan 0.000 0.424 98 I N 1.674 122.241 120.570 -0.005 0.000 2.610 98 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 98 I C -0.387 175.729 176.117 -0.003 0.000 1.163 98 I CA -0.635 60.663 61.300 -0.004 0.000 1.044 98 I CB 1.463 39.461 38.000 -0.004 0.000 1.251 98 I HN 0.104 nan 8.210 nan 0.000 0.424 99 K N 2.931 123.330 120.400 -0.002 0.000 2.399 99 K HA 0.881 5.201 4.320 -0.000 0.000 0.260 99 K C -0.883 175.717 176.600 -0.000 0.000 1.049 99 K CA -0.974 55.313 56.287 -0.001 0.000 0.890 99 K CB 2.082 34.582 32.500 -0.000 0.000 1.430 99 K HN 0.473 nan 8.250 nan 0.000 0.459 100 T N -0.191 114.363 114.554 -0.000 0.000 3.670 100 T HA 0.522 4.872 4.350 -0.000 0.000 0.238 100 T C -0.782 173.919 174.700 0.000 0.000 0.793 100 T CA -0.240 61.860 62.100 0.000 0.000 1.523 100 T CB 0.049 68.917 68.868 -0.000 0.000 0.854 100 T HN 0.684 nan 8.240 nan 0.000 0.591 101 V N 0.000 119.914 119.914 0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556