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 3i9b_1_M 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 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.915 123.484 120.570 -0.002 0.000 2.304 4 I HA 0.291 4.461 4.170 0.000 0.000 0.291 4 I C -0.095 176.021 176.117 -0.002 0.000 1.018 4 I CA -0.601 60.698 61.300 -0.002 0.000 1.260 4 I CB 1.151 39.150 38.000 -0.002 0.000 1.390 4 I HN 0.025 nan 8.210 nan 0.000 0.475 5 R N 7.080 127.579 120.500 -0.002 0.000 2.404 5 R HA 0.680 5.020 4.340 0.000 0.000 0.291 5 R C -0.712 175.587 176.300 -0.002 0.000 1.025 5 R CA -0.496 55.603 56.100 -0.001 0.000 0.991 5 R CB 1.171 31.471 30.300 -0.000 0.000 1.053 5 R HN 0.722 nan 8.270 nan 0.000 0.479 6 I N 0.036 120.604 120.570 -0.002 0.000 2.563 6 I HA 0.410 4.580 4.170 0.000 0.000 0.281 6 I C -1.290 174.826 176.117 -0.002 0.000 1.110 6 I CA -0.794 60.504 61.300 -0.003 0.000 1.073 6 I CB 1.809 39.807 38.000 -0.005 0.000 1.215 6 I HN 0.338 nan 8.210 nan 0.000 0.460 7 K N 6.021 126.420 120.400 -0.002 0.000 2.185 7 K HA 0.652 4.972 4.320 0.000 0.000 0.269 7 K C -1.298 175.300 176.600 -0.003 0.000 0.987 7 K CA -0.799 55.489 56.287 0.001 0.000 0.865 7 K CB 2.096 34.599 32.500 0.004 0.000 1.090 7 K HN 0.538 nan 8.250 nan 0.000 0.450 8 L N 4.230 125.453 121.223 0.000 0.000 2.277 8 L HA 0.389 4.729 4.340 0.000 0.000 0.284 8 L C 0.004 176.876 176.870 0.003 0.000 1.028 8 L CA -0.245 54.592 54.840 -0.005 0.000 0.835 8 L CB 0.929 42.985 42.059 -0.005 0.000 1.215 8 L HN 0.309 nan 8.230 nan 0.000 0.425 9 R N 2.372 122.864 120.500 -0.013 0.000 2.287 9 R HA 0.630 4.970 4.340 0.000 0.000 0.327 9 R C 0.241 176.503 176.300 -0.064 0.000 1.109 9 R CA -0.332 55.761 56.100 -0.012 0.000 1.013 9 R CB 0.934 31.220 30.300 -0.023 0.000 1.126 9 R HN 0.788 nan 8.270 nan 0.000 0.503 10 G N 0.669 109.468 108.800 -0.001 0.000 2.481 10 G HA2 0.345 4.305 3.960 0.000 0.000 0.315 10 G HA3 0.345 4.305 3.960 0.000 0.000 0.315 10 G C 0.179 175.169 174.900 0.151 0.000 1.231 10 G CA -0.696 44.382 45.100 -0.036 0.000 0.968 10 G HN 0.469 nan 8.290 nan 0.000 0.482 11 F N -0.529 119.478 119.950 0.095 0.000 2.163 11 F HA 0.033 4.560 4.527 -0.000 0.000 0.297 11 F C 1.289 177.226 175.800 0.227 0.000 1.094 11 F CA 0.058 58.107 58.000 0.082 0.000 1.290 11 F CB 0.556 39.577 39.000 0.036 0.000 1.017 11 F HN 0.204 nan 8.300 nan 0.000 0.483 12 D N 0.259 120.894 120.400 0.392 0.000 2.339 12 D HA -0.025 4.615 4.640 0.000 0.000 0.241 12 D C 1.232 177.712 176.300 0.299 0.000 1.183 12 D CA -0.008 54.192 54.000 0.333 0.000 0.859 12 D CB 0.398 41.321 40.800 0.204 0.000 1.067 12 D HN 0.268 nan 8.370 nan 0.000 0.484 13 H N 3.933 123.064 119.070 0.101 0.000 2.423 13 H HA -0.075 4.481 4.556 0.000 0.000 0.297 13 H C 1.146 176.433 175.328 -0.068 0.000 1.075 13 H CA 1.158 57.113 56.048 -0.155 0.000 1.342 13 H CB 0.084 29.574 29.762 -0.454 0.000 1.395 13 H HN 0.356 nan 8.280 nan 0.000 0.530 14 K N 0.959 121.053 120.400 -0.509 0.000 2.504 14 K HA -0.037 4.283 4.320 0.000 0.000 0.195 14 K C 1.331 177.819 176.600 -0.188 0.000 1.036 14 K CA 1.107 57.090 56.287 -0.507 0.000 0.984 14 K CB 0.221 32.569 32.500 -0.253 0.000 0.788 14 K HN 0.558 nan 8.250 nan 0.000 0.488 15 T N -2.871 111.630 114.554 -0.088 0.000 2.975 15 T HA 0.130 4.480 4.350 0.000 0.000 0.257 15 T C 1.393 176.070 174.700 -0.038 0.000 1.003 15 T CA -0.441 61.634 62.100 -0.041 0.000 0.932 15 T CB 0.258 69.128 68.868 0.004 0.000 1.087 15 T HN -0.048 nan 8.240 nan 0.000 0.512 16 L N 1.401 122.599 121.223 -0.042 0.000 2.200 16 L HA 0.320 4.660 4.340 0.000 0.000 0.200 16 L C 2.041 178.879 176.870 -0.053 0.000 1.072 16 L CA 1.590 56.413 54.840 -0.027 0.000 0.787 16 L CB -0.879 41.186 42.059 0.011 0.000 0.957 16 L HN 0.280 nan 8.230 nan 0.000 0.459 17 D N -0.549 119.792 120.400 -0.099 0.000 2.371 17 D HA -0.018 4.622 4.640 0.000 0.000 0.221 17 D C 1.768 178.012 176.300 -0.092 0.000 0.986 17 D CA 0.835 54.775 54.000 -0.100 0.000 0.899 17 D CB 0.584 41.298 40.800 -0.143 0.000 0.902 17 D HN 0.272 nan 8.370 nan 0.000 0.530 18 A N -0.623 122.140 122.820 -0.094 0.000 1.944 18 A HA 0.056 4.376 4.320 0.000 0.000 0.207 18 A C 2.179 179.735 177.584 -0.047 0.000 1.265 18 A CA 0.861 52.854 52.037 -0.073 0.000 0.712 18 A CB -0.506 18.445 19.000 -0.082 0.000 0.915 18 A HN 0.245 nan 8.150 nan 0.000 0.470 19 S N 0.645 116.321 115.700 -0.042 0.000 2.345 19 S HA 0.088 4.558 4.470 0.000 0.000 0.219 19 S C 2.012 176.597 174.600 -0.025 0.000 1.031 19 S CA 1.184 59.367 58.200 -0.028 0.000 0.984 19 S CB -0.794 62.392 63.200 -0.024 0.000 0.874 19 S HN 0.988 nan 8.310 nan 0.000 0.451 20 A N 0.983 123.788 122.820 -0.025 0.000 2.259 20 A HA -0.005 4.315 4.320 0.000 0.000 0.212 20 A C 2.049 179.620 177.584 -0.020 0.000 1.178 20 A CA 1.162 53.187 52.037 -0.020 0.000 0.734 20 A CB -0.761 18.229 19.000 -0.017 0.000 0.774 20 A HN 0.743 nan 8.150 nan 0.000 0.481 21 Q N -0.906 118.879 119.800 -0.025 0.000 2.360 21 Q HA 0.028 4.368 4.340 0.000 0.000 0.202 21 Q C 1.778 177.767 176.000 -0.019 0.000 0.915 21 Q CA 0.361 56.150 55.803 -0.023 0.000 0.943 21 Q CB 0.075 28.796 28.738 -0.029 0.000 1.064 21 Q HN 0.446 nan 8.270 nan 0.000 0.511 22 K N 0.947 121.337 120.400 -0.018 0.000 2.168 22 K HA 0.052 4.372 4.320 0.000 0.000 0.201 22 K C 1.599 178.192 176.600 -0.012 0.000 1.049 22 K CA 0.593 56.871 56.287 -0.015 0.000 0.974 22 K CB -0.072 32.419 32.500 -0.015 0.000 0.792 22 K HN 0.305 nan 8.250 nan 0.000 0.463 23 I N 1.583 122.146 120.570 -0.012 0.000 3.010 23 I HA -0.156 4.014 4.170 0.000 0.000 0.271 23 I C 1.452 177.564 176.117 -0.009 0.000 1.293 23 I CA 0.482 61.776 61.300 -0.010 0.000 1.452 23 I CB 0.101 38.096 38.000 -0.010 0.000 1.082 23 I HN -0.166 nan 8.210 nan 0.000 0.484 24 V N -0.187 119.721 119.914 -0.010 0.000 3.578 24 V HA 0.097 4.217 4.120 0.000 0.000 0.290 24 V C 1.657 177.746 176.094 -0.008 0.000 1.376 24 V CA 0.615 62.910 62.300 -0.009 0.000 1.083 24 V CB -0.059 31.758 31.823 -0.009 0.000 0.911 24 V HN 0.301 nan 8.190 nan 0.000 0.433 25 E N 0.252 120.447 120.200 -0.009 0.000 2.514 25 E HA 0.335 4.685 4.350 0.000 0.000 0.215 25 E C 1.568 178.163 176.600 -0.008 0.000 0.946 25 E CA 0.760 57.155 56.400 -0.008 0.000 1.038 25 E CB 1.296 30.990 29.700 -0.010 0.000 1.069 25 E HN 0.445 nan 8.360 nan 0.000 0.503 26 A N 0.060 122.875 122.820 -0.008 0.000 2.470 26 A HA 0.569 4.889 4.320 0.000 0.000 0.251 26 A C 1.462 179.042 177.584 -0.006 0.000 1.245 26 A CA 0.743 52.776 52.037 -0.007 0.000 0.932 26 A CB 0.402 19.397 19.000 -0.008 0.000 1.037 26 A HN 0.112 nan 8.150 nan 0.000 0.522 27 A N -0.717 122.099 122.820 -0.006 0.000 2.027 27 A HA 0.269 4.589 4.320 0.000 0.000 0.196 27 A C 1.820 179.401 177.584 -0.005 0.000 1.573 27 A CA 0.652 52.686 52.037 -0.005 0.000 1.097 27 A CB -0.151 18.846 19.000 -0.005 0.000 1.196 27 A HN 0.297 nan 8.150 nan 0.000 0.462 28 R N 0.128 120.625 120.500 -0.005 0.000 2.092 28 R HA 0.040 4.380 4.340 0.000 0.000 0.231 28 R C 1.346 177.644 176.300 -0.004 0.000 1.119 28 R CA 1.366 57.463 56.100 -0.005 0.000 0.970 28 R CB -0.096 30.201 30.300 -0.005 0.000 0.864 28 R HN 0.289 nan 8.270 nan 0.000 0.440 29 R N 0.347 120.845 120.500 -0.005 0.000 3.863 29 R HA 0.070 4.410 4.340 0.000 0.000 0.304 29 R C -0.428 175.869 176.300 -0.004 0.000 1.485 29 R CA 0.357 56.454 56.100 -0.004 0.000 1.355 29 R CB 0.354 30.651 30.300 -0.004 0.000 1.457 29 R HN 0.296 nan 8.270 nan 0.000 0.669 30 S N -1.987 113.711 115.700 -0.004 0.000 2.702 30 S HA 0.199 4.669 4.470 0.000 0.000 0.257 30 S C 0.240 174.838 174.600 -0.003 0.000 0.981 30 S CA 0.021 58.218 58.200 -0.003 0.000 1.414 30 S CB 1.163 64.360 63.200 -0.004 0.000 1.239 30 S HN 0.359 nan 8.310 nan 0.000 0.676 31 G N 0.660 109.459 108.800 -0.003 0.000 2.859 31 G HA2 0.496 4.456 3.960 0.000 0.000 0.251 31 G HA3 0.496 4.456 3.960 0.000 0.000 0.251 31 G C -0.173 174.725 174.900 -0.003 0.000 0.978 31 G CA -0.284 44.814 45.100 -0.003 0.000 1.270 31 G HN 1.886 nan 8.290 nan 0.000 0.601 32 A N 0.604 123.422 122.820 -0.003 0.000 2.546 32 A HA 0.639 4.959 4.320 0.000 0.000 0.303 32 A C -0.585 176.997 177.584 -0.003 0.000 0.919 32 A CA -0.300 51.735 52.037 -0.003 0.000 0.603 32 A CB 0.175 19.173 19.000 -0.003 0.000 1.374 32 A HN 1.065 nan 8.150 nan 0.000 0.442 33 Q N -0.345 119.453 119.800 -0.002 0.000 2.214 33 Q HA 0.689 5.029 4.340 0.000 0.000 0.251 33 Q C -0.954 175.045 176.000 -0.003 0.000 0.936 33 Q CA -0.819 54.982 55.803 -0.002 0.000 0.894 33 Q CB 2.213 30.950 28.738 -0.002 0.000 1.252 33 Q HN 0.740 nan 8.270 nan 0.000 0.448 34 V N 1.446 121.358 119.914 -0.003 0.000 2.612 34 V HA 0.163 4.283 4.120 0.000 0.000 0.301 34 V C -0.534 175.558 176.094 -0.003 0.000 1.059 34 V CA -0.943 61.355 62.300 -0.003 0.000 0.886 34 V CB 1.963 33.784 31.823 -0.004 0.000 1.007 34 V HN 0.913 nan 8.190 nan 0.000 0.426 35 S N 3.424 119.123 115.700 -0.002 0.000 2.481 35 S HA 0.400 4.870 4.470 0.000 0.000 0.282 35 S C 0.902 175.501 174.600 -0.003 0.000 1.243 35 S CA 0.110 58.308 58.200 -0.002 0.000 1.078 35 S CB 0.805 64.004 63.200 -0.001 0.000 0.916 35 S HN 1.291 nan 8.310 nan 0.000 0.495 36 G N 3.477 112.275 108.800 -0.003 0.000 2.504 36 G HA2 0.248 4.208 3.960 0.000 0.000 0.291 36 G HA3 0.248 4.208 3.960 0.000 0.000 0.291 36 G C -2.577 172.320 174.900 -0.005 0.000 1.345 36 G CA -1.319 43.778 45.100 -0.005 0.000 1.090 36 G HN 0.606 nan 8.290 nan 0.000 0.591 37 P HA 0.074 nan 4.420 nan 0.000 0.256 37 P C -0.281 177.018 177.300 -0.002 0.000 1.189 37 P CA 0.566 63.662 63.100 -0.007 0.000 0.808 37 P CB 0.094 31.787 31.700 -0.011 0.000 0.793 38 I N 7.139 127.710 120.570 0.001 0.000 2.276 38 I HA 0.157 4.327 4.170 0.000 0.000 0.290 38 I C -1.690 174.433 176.117 0.009 0.000 1.109 38 I CA -2.380 58.923 61.300 0.005 0.000 1.229 38 I CB 1.132 39.135 38.000 0.005 0.000 1.452 38 I HN 0.106 nan 8.210 nan 0.000 0.497 39 P HA 0.015 nan 4.420 nan 0.000 0.266 39 P C -0.244 177.072 177.300 0.025 0.000 1.419 39 P CA -0.262 62.848 63.100 0.018 0.000 1.112 39 P CB 0.569 32.278 31.700 0.014 0.000 1.438 40 L N 6.871 128.113 121.223 0.031 0.000 2.476 40 L HA 0.281 4.621 4.340 0.000 0.000 0.264 40 L C -1.732 175.165 176.870 0.044 0.000 1.224 40 L CA -1.714 53.145 54.840 0.033 0.000 0.821 40 L CB -0.568 41.511 42.059 0.033 0.000 1.101 40 L HN 0.253 nan 8.230 nan 0.000 0.488 41 P HA 0.063 nan 4.420 nan 0.000 0.271 41 P C -0.838 176.495 177.300 0.055 0.000 1.233 41 P CA -0.256 62.868 63.100 0.041 0.000 0.764 41 P CB 0.054 31.769 31.700 0.025 0.000 0.825 42 T N 4.615 119.217 114.554 0.081 0.000 2.903 42 T HA 0.146 4.496 4.350 0.000 0.000 0.314 42 T C 0.656 175.373 174.700 0.028 0.000 1.078 42 T CA -0.178 61.980 62.100 0.097 0.000 1.114 42 T CB 0.206 69.178 68.868 0.174 0.000 0.987 42 T HN 0.284 nan 8.240 nan 0.000 0.548 43 R N 2.101 122.599 120.500 -0.003 0.000 2.358 43 R HA 0.378 4.718 4.340 0.000 0.000 0.309 43 R C -0.883 175.376 176.300 -0.070 0.000 1.026 43 R CA -0.522 55.563 56.100 -0.025 0.000 0.909 43 R CB 0.643 30.941 30.300 -0.004 0.000 1.153 43 R HN 0.386 nan 8.270 nan 0.000 0.515 44 V N 3.024 122.883 119.914 -0.091 0.000 2.843 44 V HA 0.205 4.325 4.120 0.000 0.000 0.305 44 V C 0.931 176.930 176.094 -0.158 0.000 1.065 44 V CA 0.006 62.221 62.300 -0.142 0.000 1.116 44 V CB 0.737 32.476 31.823 -0.140 0.000 0.968 44 V HN 0.544 nan 8.190 nan 0.000 0.487 45 R N 3.440 123.800 120.500 -0.233 0.000 2.629 45 R HA 0.376 4.716 4.340 0.000 0.000 0.275 45 R C -0.107 175.854 176.300 -0.565 0.000 1.719 45 R CA -0.466 55.475 56.100 -0.265 0.000 1.472 45 R CB 0.523 30.723 30.300 -0.167 0.000 1.237 45 R HN 0.761 nan 8.270 nan 0.000 0.589 46 R N 1.613 121.784 120.500 -0.548 0.000 2.531 46 R HA 0.527 4.867 4.340 0.000 0.000 0.260 46 R C -0.808 175.020 176.300 -0.786 0.000 1.144 46 R CA -0.372 55.247 56.100 -0.802 0.000 1.171 46 R CB 0.627 30.665 30.300 -0.437 0.000 1.199 46 R HN 0.254 nan 8.270 nan 0.000 0.594 47 F N -2.995 116.943 119.950 -0.020 0.000 2.770 47 F HA 0.195 4.722 4.527 0.000 0.000 0.334 47 F C -1.127 174.677 175.800 0.007 0.000 1.116 47 F CA -1.129 56.874 58.000 0.005 0.000 1.152 47 F CB 0.021 39.042 39.000 0.036 0.000 1.418 47 F HN 0.177 nan 8.300 nan 0.000 0.618 48 T N 3.402 118.096 114.554 0.234 0.000 2.743 48 T HA 0.642 4.992 4.350 0.000 0.000 0.293 48 T C -0.194 174.548 174.700 0.069 0.000 0.945 48 T CA -0.443 61.769 62.100 0.187 0.000 1.030 48 T CB 1.264 70.260 68.868 0.212 0.000 0.912 48 T HN 0.504 nan 8.240 nan 0.000 0.483 49 V N 4.913 124.810 119.914 -0.029 0.000 2.581 49 V HA 0.365 4.485 4.120 0.000 0.000 0.303 49 V C 0.294 176.347 176.094 -0.068 0.000 1.041 49 V CA -1.173 61.098 62.300 -0.048 0.000 0.907 49 V CB 1.622 33.409 31.823 -0.060 0.000 0.994 49 V HN 0.715 nan 8.190 nan 0.000 0.442 50 I N 4.127 124.677 120.570 -0.035 0.000 2.453 50 I HA 0.131 4.301 4.170 0.000 0.000 0.300 50 I C 1.793 177.904 176.117 -0.010 0.000 1.159 50 I CA 0.507 61.792 61.300 -0.025 0.000 1.379 50 I CB -1.137 36.857 38.000 -0.011 0.000 1.460 50 I HN 0.791 nan 8.210 nan 0.000 0.601 51 R N 4.219 124.699 120.500 -0.033 0.000 2.228 51 R HA -0.168 4.172 4.340 0.000 0.000 0.259 51 R C 1.034 177.349 176.300 0.025 0.000 1.183 51 R CA 1.380 57.470 56.100 -0.017 0.000 1.002 51 R CB 0.063 30.339 30.300 -0.040 0.000 0.879 51 R HN 0.756 nan 8.270 nan 0.000 0.467 52 G N 0.260 109.096 108.800 0.059 0.000 2.390 52 G HA2 0.224 4.184 3.960 0.000 0.000 0.270 52 G HA3 0.224 4.184 3.960 0.000 0.000 0.270 52 G C -1.797 173.189 174.900 0.142 0.000 1.211 52 G CA -1.135 44.045 45.100 0.133 0.000 0.842 52 G HN 0.188 nan 8.290 nan 0.000 0.519 53 P HA 0.033 nan 4.420 nan 0.000 0.245 53 P C 0.558 177.989 177.300 0.218 0.000 1.206 53 P CA 0.188 63.372 63.100 0.141 0.000 0.781 53 P CB 0.365 32.134 31.700 0.115 0.000 0.994 54 F N 1.991 122.005 119.950 0.107 0.000 2.480 54 F HA 0.386 4.913 4.527 0.000 0.000 0.212 54 F C -0.016 175.790 175.800 0.010 0.000 1.113 54 F CA 0.281 58.328 58.000 0.078 0.000 0.970 54 F CB 0.167 39.256 39.000 0.149 0.000 1.177 54 F HN -0.377 nan 8.300 nan 0.000 0.663 55 K N 0.637 120.654 120.400 -0.639 0.000 3.204 55 K HA 0.171 4.491 4.320 0.000 0.000 0.196 55 K C -1.362 174.891 176.600 -0.579 0.000 1.229 55 K CA -0.137 55.706 56.287 -0.740 0.000 0.820 55 K CB 0.109 31.888 32.500 -1.202 0.000 1.130 55 K HN 0.439 nan 8.250 nan 0.000 0.569 56 H N 1.440 120.475 119.070 -0.058 0.000 2.528 56 H HA 0.194 4.750 4.556 0.000 0.000 0.256 56 H C 0.644 175.958 175.328 -0.024 0.000 1.204 56 H CA -0.569 55.482 56.048 0.004 0.000 0.955 56 H CB 0.504 30.304 29.762 0.064 0.000 1.817 56 H HN 0.206 nan 8.280 nan 0.000 0.579 57 K N 0.938 121.344 120.400 0.010 0.000 2.203 57 K HA -0.233 4.087 4.320 0.000 0.000 0.206 57 K C 0.488 177.092 176.600 0.007 0.000 0.722 57 K CA 1.738 58.022 56.287 -0.006 0.000 1.026 57 K CB -0.792 31.692 32.500 -0.027 0.000 0.713 57 K HN 0.556 nan 8.250 nan 0.000 0.773 58 D N 0.663 121.068 120.400 0.008 0.000 2.371 58 D HA -0.088 4.552 4.640 0.000 0.000 0.231 58 D C 0.152 176.447 176.300 -0.008 0.000 1.283 58 D CA 1.225 55.224 54.000 -0.001 0.000 0.884 58 D CB -0.107 40.698 40.800 0.008 0.000 1.235 58 D HN 0.516 nan 8.370 nan 0.000 0.503 59 S N -0.562 115.120 115.700 -0.031 0.000 3.964 59 S HA -0.258 4.212 4.470 0.000 0.000 0.265 59 S C 0.310 174.872 174.600 -0.064 0.000 0.774 59 S CA 1.245 59.415 58.200 -0.051 0.000 1.337 59 S CB -0.818 62.362 63.200 -0.034 0.000 1.768 59 S HN 0.765 nan 8.310 nan 0.000 0.414 60 R N 1.832 122.264 120.500 -0.114 0.000 3.379 60 R HA 0.764 5.104 4.340 0.000 0.000 0.189 60 R C -0.457 175.717 176.300 -0.210 0.000 1.353 60 R CA -0.897 55.125 56.100 -0.130 0.000 0.804 60 R CB 0.760 30.990 30.300 -0.118 0.000 1.496 60 R HN 0.631 nan 8.270 nan 0.000 0.465 61 E N 0.327 120.368 120.200 -0.265 0.000 2.352 61 E HA 0.325 4.675 4.350 0.000 0.000 0.280 61 E C -1.737 174.576 176.600 -0.479 0.000 0.930 61 E CA -0.802 55.382 56.400 -0.360 0.000 0.765 61 E CB 1.861 31.425 29.700 -0.227 0.000 1.219 61 E HN 0.757 nan 8.360 nan 0.000 0.434 62 H N 1.234 120.005 119.070 -0.498 0.000 2.985 62 H HA 0.646 5.202 4.556 0.000 0.000 0.360 62 H C -1.230 173.728 175.328 -0.615 0.000 1.221 62 H CA -1.053 54.649 56.048 -0.576 0.000 1.121 62 H CB 1.100 30.738 29.762 -0.205 0.000 1.854 62 H HN 0.243 nan 8.280 nan 0.000 0.551 63 F N -0.278 119.859 119.950 0.311 0.000 2.679 63 F HA 0.399 4.926 4.527 0.000 0.000 0.341 63 F C -0.323 175.367 175.800 -0.184 0.000 1.095 63 F CA -1.077 57.020 58.000 0.162 0.000 1.004 63 F CB 1.874 41.097 39.000 0.371 0.000 1.388 63 F HN 0.739 nan 8.300 nan 0.000 0.505 64 E N 0.274 120.475 120.200 0.002 0.000 2.308 64 E HA 0.543 4.893 4.350 0.000 0.000 0.275 64 E C -1.933 174.526 176.600 -0.236 0.000 0.890 64 E CA -0.914 55.312 56.400 -0.289 0.000 0.754 64 E CB 2.565 32.136 29.700 -0.215 0.000 1.207 64 E HN 0.582 nan 8.360 nan 0.000 0.426 65 L N 3.097 124.116 121.223 -0.340 0.000 2.494 65 L HA 0.357 4.697 4.340 0.000 0.000 0.251 65 L C -0.481 176.190 176.870 -0.331 0.000 1.119 65 L CA -0.317 54.331 54.840 -0.320 0.000 1.026 65 L CB 0.075 41.981 42.059 -0.254 0.000 1.370 65 L HN 0.483 nan 8.230 nan 0.000 0.426 66 R N 1.803 122.110 120.500 -0.320 0.000 2.402 66 R HA 0.129 4.469 4.340 0.000 0.000 0.331 66 R C -0.157 175.930 176.300 -0.355 0.000 1.040 66 R CA 0.136 56.027 56.100 -0.349 0.000 0.980 66 R CB 0.043 30.099 30.300 -0.407 0.000 0.967 66 R HN 0.424 nan 8.270 nan 0.000 0.440 67 T N 4.776 119.242 114.554 -0.147 0.000 3.477 67 T HA 0.109 4.459 4.350 0.000 0.000 0.347 67 T C 0.250 174.970 174.700 0.033 0.000 1.567 67 T CA -0.506 61.667 62.100 0.121 0.000 1.169 67 T CB -0.277 68.712 68.868 0.202 0.000 1.196 67 T HN 0.405 nan 8.240 nan 0.000 0.768 68 H N 2.309 121.473 119.070 0.158 0.000 2.815 68 H HA 0.156 4.712 4.556 0.000 0.000 0.389 68 H C 0.590 175.960 175.328 0.070 0.000 1.585 68 H CA 0.336 56.443 56.048 0.098 0.000 1.472 68 H CB 0.454 30.283 29.762 0.112 0.000 1.519 68 H HN 0.389 nan 8.280 nan 0.000 0.603 69 N N 0.243 119.065 118.700 0.204 0.000 2.446 69 N HA 0.219 4.959 4.740 0.000 0.000 0.272 69 N C -1.069 174.487 175.510 0.076 0.000 1.127 69 N CA -0.552 52.562 53.050 0.105 0.000 0.896 69 N CB 2.969 41.501 38.487 0.075 0.000 1.658 69 N HN 0.446 nan 8.380 nan 0.000 0.483 70 R N 1.867 122.395 120.500 0.047 0.000 2.512 70 R HA 0.381 4.721 4.340 0.000 0.000 0.291 70 R C -1.630 174.679 176.300 0.015 0.000 1.097 70 R CA -0.610 55.505 56.100 0.026 0.000 0.940 70 R CB 1.126 31.436 30.300 0.017 0.000 1.198 70 R HN 0.475 nan 8.270 nan 0.000 0.429 71 L N 4.633 125.863 121.223 0.012 0.000 2.343 71 L HA 0.722 5.062 4.340 0.000 0.000 0.275 71 L C -1.340 175.532 176.870 0.003 0.000 1.056 71 L CA -0.329 54.515 54.840 0.007 0.000 0.804 71 L CB 1.986 44.050 42.059 0.008 0.000 1.203 71 L HN 0.421 nan 8.230 nan 0.000 0.440 72 V N 3.323 123.237 119.914 0.001 0.000 2.852 72 V HA 0.479 4.599 4.120 0.000 0.000 0.300 72 V C -1.610 174.484 176.094 -0.002 0.000 1.205 72 V CA -0.760 61.539 62.300 -0.001 0.000 0.940 72 V CB 2.087 33.907 31.823 -0.004 0.000 1.047 72 V HN 0.744 nan 8.190 nan 0.000 0.429 73 D N 4.181 124.580 120.400 -0.002 0.000 2.780 73 D HA 0.630 5.270 4.640 0.000 0.000 0.242 73 D C -0.721 175.578 176.300 -0.002 0.000 1.135 73 D CA -0.265 53.734 54.000 -0.002 0.000 0.859 73 D CB 2.512 43.312 40.800 -0.001 0.000 1.530 73 D HN 0.525 nan 8.370 nan 0.000 0.493 74 I N 0.244 120.812 120.570 -0.002 0.000 2.648 74 I HA 0.540 4.710 4.170 0.000 0.000 0.304 74 I C 0.539 176.655 176.117 -0.002 0.000 1.009 74 I CA -0.922 60.377 61.300 -0.003 0.000 1.114 74 I CB 0.989 38.988 38.000 -0.003 0.000 1.293 74 I HN 0.477 nan 8.210 nan 0.000 0.449 75 I N 2.317 122.886 120.570 -0.002 0.000 3.128 75 I HA 0.309 4.479 4.170 0.000 0.000 0.196 75 I C 0.279 176.395 176.117 -0.002 0.000 1.391 75 I CA -0.524 60.775 61.300 -0.002 0.000 0.639 75 I CB -0.436 37.563 38.000 -0.002 0.000 1.842 75 I HN 0.620 nan 8.210 nan 0.000 0.971 76 N N 2.287 120.986 118.700 -0.002 0.000 1.531 76 N HA -0.088 4.652 4.740 0.000 0.000 0.357 76 N C -2.298 173.211 175.510 -0.002 0.000 1.248 76 N CA 0.069 53.118 53.050 -0.002 0.000 0.793 76 N CB -0.664 37.822 38.487 -0.002 0.000 1.023 76 N HN 0.471 nan 8.380 nan 0.000 0.521 77 P HA -0.013 nan 4.420 nan 0.000 0.249 77 P C -0.930 176.369 177.300 -0.002 0.000 1.737 77 P CA -0.161 62.938 63.100 -0.002 0.000 1.128 77 P CB -0.055 31.644 31.700 -0.002 0.000 1.942 78 N N 3.101 121.800 118.700 -0.002 0.000 2.493 78 N HA 0.127 4.867 4.740 0.000 0.000 0.275 78 N C 1.339 176.847 175.510 -0.002 0.000 1.186 78 N CA -0.550 52.499 53.050 -0.002 0.000 0.978 78 N CB 1.047 39.532 38.487 -0.002 0.000 1.184 78 N HN 0.317 nan 8.380 nan 0.000 0.487 79 R N 0.031 120.530 120.500 -0.002 0.000 2.356 79 R HA 0.106 4.446 4.340 0.000 0.000 0.234 79 R C 0.483 176.782 176.300 -0.003 0.000 0.929 79 R CA 0.250 56.349 56.100 -0.002 0.000 1.084 79 R CB -0.228 30.070 30.300 -0.002 0.000 1.105 79 R HN 0.411 nan 8.270 nan 0.000 0.515 80 K N 1.280 121.678 120.400 -0.003 0.000 2.287 80 K HA 0.050 4.370 4.320 0.000 0.000 0.199 80 K C 1.588 178.186 176.600 -0.003 0.000 1.061 80 K CA 1.521 57.806 56.287 -0.003 0.000 0.976 80 K CB 0.151 32.649 32.500 -0.002 0.000 0.898 80 K HN 0.204 nan 8.250 nan 0.000 0.492 81 T N -1.151 113.401 114.554 -0.003 0.000 3.010 81 T HA 0.102 4.452 4.350 0.000 0.000 0.252 81 T C 1.764 176.462 174.700 -0.004 0.000 1.047 81 T CA 0.242 62.340 62.100 -0.003 0.000 1.140 81 T CB -0.066 68.800 68.868 -0.003 0.000 0.885 81 T HN -0.042 nan 8.240 nan 0.000 0.464 82 I N 2.130 122.698 120.570 -0.003 0.000 2.439 82 I HA -0.030 4.140 4.170 0.000 0.000 0.251 82 I C 2.571 178.686 176.117 -0.004 0.000 1.139 82 I CA 1.033 62.331 61.300 -0.004 0.000 1.438 82 I CB -0.974 37.024 38.000 -0.003 0.000 1.085 82 I HN 0.494 nan 8.210 nan 0.000 0.427 83 E N 0.977 121.175 120.200 -0.003 0.000 2.048 83 E HA -0.307 4.043 4.350 0.000 0.000 0.202 83 E C 2.058 178.655 176.600 -0.004 0.000 1.021 83 E CA 2.115 58.513 56.400 -0.003 0.000 0.825 83 E CB 0.037 29.735 29.700 -0.003 0.000 0.756 83 E HN 0.582 nan 8.360 nan 0.000 0.454 84 Q N -0.095 119.702 119.800 -0.004 0.000 2.049 84 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 84 Q C 2.441 178.437 176.000 -0.005 0.000 0.971 84 Q CA 1.204 57.005 55.803 -0.005 0.000 0.833 84 Q CB -0.059 28.676 28.738 -0.005 0.000 0.896 84 Q HN 0.355 nan 8.270 nan 0.000 0.434 85 L N 0.549 121.769 121.223 -0.005 0.000 2.456 85 L HA -0.050 4.290 4.340 0.000 0.000 0.224 85 L C 2.403 179.270 176.870 -0.006 0.000 1.148 85 L CA 0.334 55.170 54.840 -0.006 0.000 0.825 85 L CB -0.444 41.612 42.059 -0.006 0.000 0.937 85 L HN 0.365 nan 8.230 nan 0.000 0.450 86 M N 0.560 120.157 119.600 -0.005 0.000 2.117 86 M HA -0.163 4.317 4.480 0.000 0.000 0.262 86 M C 1.332 177.629 176.300 -0.005 0.000 1.065 86 M CA 2.271 57.568 55.300 -0.005 0.000 1.114 86 M CB 0.064 32.661 32.600 -0.004 0.000 1.361 86 M HN 0.340 nan 8.290 nan 0.000 0.408 87 T N -2.431 112.120 114.554 -0.005 0.000 3.684 87 T HA 0.217 4.567 4.350 0.000 0.000 0.317 87 T C -0.369 174.328 174.700 -0.006 0.000 0.922 87 T CA -0.598 61.498 62.100 -0.006 0.000 0.999 87 T CB -0.408 68.457 68.868 -0.005 0.000 1.204 87 T HN 0.245 nan 8.240 nan 0.000 0.534 88 L N 2.904 124.123 121.223 -0.006 0.000 2.598 88 L HA 0.518 4.858 4.340 0.000 0.000 0.241 88 L C -1.203 175.662 176.870 -0.008 0.000 1.244 88 L CA -0.344 54.492 54.840 -0.007 0.000 1.198 88 L CB -0.552 41.504 42.059 -0.006 0.000 1.448 88 L HN 0.129 nan 8.230 nan 0.000 0.406 89 D N 3.143 123.538 120.400 -0.008 0.000 2.193 89 D HA 0.425 5.065 4.640 0.000 0.000 0.249 89 D C -0.058 176.236 176.300 -0.009 0.000 1.034 89 D CA -0.136 53.859 54.000 -0.009 0.000 0.902 89 D CB 2.347 43.140 40.800 -0.010 0.000 1.182 89 D HN 0.235 nan 8.370 nan 0.000 0.436 90 L N 1.666 122.883 121.223 -0.010 0.000 3.320 90 L HA 0.203 4.543 4.340 0.000 0.000 0.331 90 L C -1.986 174.878 176.870 -0.011 0.000 1.306 90 L CA -0.930 53.904 54.840 -0.010 0.000 0.892 90 L CB 0.226 42.279 42.059 -0.010 0.000 1.337 90 L HN 0.235 nan 8.230 nan 0.000 0.604 91 P HA 0.319 nan 4.420 nan 0.000 0.282 91 P C 0.398 177.691 177.300 -0.011 0.000 1.287 91 P CA -0.224 62.868 63.100 -0.014 0.000 0.792 91 P CB 1.762 33.450 31.700 -0.019 0.000 1.163 92 T N -3.097 111.451 114.554 -0.010 0.000 2.955 92 T HA 0.361 4.711 4.350 0.000 0.000 0.251 92 T C 0.919 175.614 174.700 -0.009 0.000 1.002 92 T CA 0.860 62.957 62.100 -0.004 0.000 0.970 92 T CB -0.380 68.491 68.868 0.005 0.000 1.091 92 T HN 0.694 nan 8.240 nan 0.000 0.495 93 G N 0.378 109.165 108.800 -0.022 0.000 4.491 93 G HA2 0.123 4.083 3.960 0.000 0.000 0.216 93 G HA3 0.123 4.083 3.960 0.000 0.000 0.216 93 G C -0.173 174.684 174.900 -0.073 0.000 0.705 93 G CA 0.016 45.092 45.100 -0.041 0.000 0.832 93 G HN 0.361 nan 8.290 nan 0.000 0.602 94 V N 2.309 122.188 119.914 -0.058 0.000 2.441 94 V HA 0.181 4.301 4.120 0.000 0.000 0.279 94 V C 0.772 176.824 176.094 -0.069 0.000 0.990 94 V CA 0.217 62.476 62.300 -0.068 0.000 1.116 94 V CB 0.472 32.273 31.823 -0.036 0.000 0.977 94 V HN 0.430 nan 8.190 nan 0.000 0.470 95 E N 5.780 125.921 120.200 -0.098 0.000 2.415 95 E HA 0.181 4.531 4.350 0.000 0.000 0.260 95 E C -0.116 176.453 176.600 -0.052 0.000 1.016 95 E CA -0.153 56.201 56.400 -0.077 0.000 0.924 95 E CB 0.323 29.963 29.700 -0.100 0.000 0.961 95 E HN 0.580 nan 8.360 nan 0.000 0.459 96 I N 1.306 121.854 120.570 -0.036 0.000 2.750 96 I HA 0.616 4.786 4.170 0.000 0.000 0.308 96 I C -0.239 175.866 176.117 -0.020 0.000 1.016 96 I CA -0.892 60.393 61.300 -0.025 0.000 1.098 96 I CB 1.637 39.626 38.000 -0.020 0.000 1.279 96 I HN 0.391 nan 8.210 nan 0.000 0.454 97 E N 3.641 123.832 120.200 -0.014 0.000 2.278 97 E HA 0.577 4.927 4.350 0.000 0.000 0.272 97 E C -1.605 174.991 176.600 -0.007 0.000 0.890 97 E CA -0.440 55.954 56.400 -0.010 0.000 0.770 97 E CB 2.915 32.609 29.700 -0.009 0.000 1.212 97 E HN 0.519 nan 8.360 nan 0.000 0.415 98 I N 2.654 123.220 120.570 -0.007 0.000 2.478 98 I HA 0.392 4.562 4.170 0.000 0.000 0.287 98 I C -0.230 175.884 176.117 -0.004 0.000 1.042 98 I CA -0.508 60.789 61.300 -0.005 0.000 1.067 98 I CB 1.470 39.466 38.000 -0.006 0.000 1.233 98 I HN 0.044 nan 8.210 nan 0.000 0.431 99 K N 3.006 123.404 120.400 -0.003 0.000 2.536 99 K HA 0.741 5.061 4.320 0.000 0.000 0.269 99 K C -1.208 175.391 176.600 -0.002 0.000 0.965 99 K CA -0.602 55.684 56.287 -0.002 0.000 0.860 99 K CB 2.547 35.046 32.500 -0.002 0.000 1.423 99 K HN 0.649 nan 8.250 nan 0.000 0.438 100 T N -0.824 113.729 114.554 -0.001 0.000 2.864 100 T HA 0.597 4.947 4.350 0.000 0.000 0.310 100 T C -0.433 174.267 174.700 -0.001 0.000 1.040 100 T CA -0.669 61.431 62.100 -0.001 0.000 0.977 100 T CB 0.894 69.761 68.868 -0.001 0.000 0.976 100 T HN 0.199 nan 8.240 nan 0.000 0.459 101 V N 0.000 119.914 119.914 -0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 62.300 62.300 0.000 0.000 1.235 101 V CB 0.000 31.823 31.823 0.000 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556