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 3cc2_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.642 32.600 0.071 0.000 1.302 2 Q N 1.545 121.332 119.800 -0.021 0.000 2.221 2 Q HA 0.807 5.147 4.340 0.000 0.000 0.242 2 Q C -1.271 174.710 176.000 -0.032 0.000 0.940 2 Q CA -0.428 55.352 55.803 -0.039 0.000 0.896 2 Q CB 2.417 31.147 28.738 -0.013 0.000 1.226 2 Q HN 0.862 nan 8.270 nan 0.000 0.463 3 M N 2.090 121.666 119.600 -0.040 0.000 2.373 3 M HA 0.316 4.796 4.480 0.000 0.000 0.290 3 M C -2.762 173.617 176.300 0.131 0.000 1.143 3 M CA -1.650 53.659 55.300 0.014 0.000 0.949 3 M CB 2.802 35.403 32.600 0.003 0.000 1.756 3 M HN 0.206 nan 8.290 nan 0.000 0.494 4 P HA 0.098 nan 4.420 nan 0.000 0.267 4 P C -0.575 176.965 177.300 0.399 0.000 1.205 4 P CA 0.081 63.319 63.100 0.230 0.000 0.765 4 P CB 1.076 32.878 31.700 0.171 0.000 0.828 5 R N 4.236 124.937 120.500 0.335 0.000 2.096 5 R HA -0.046 4.294 4.340 0.000 0.000 0.235 5 R C 0.620 177.057 176.300 0.228 0.000 1.127 5 R CA 1.537 57.783 56.100 0.242 0.000 0.968 5 R CB 0.092 30.452 30.300 0.100 0.000 0.861 5 R HN 0.493 nan 8.270 nan 0.000 0.440 6 R N -0.866 119.794 120.500 0.265 0.000 2.686 6 R HA 0.432 4.772 4.340 0.000 0.000 0.283 6 R C -1.314 175.217 176.300 0.384 0.000 0.978 6 R CA -0.687 55.546 56.100 0.222 0.000 0.897 6 R CB 2.014 32.381 30.300 0.113 0.000 1.192 6 R HN 0.123 nan 8.270 nan 0.000 0.457 7 F N -1.648 118.395 119.950 0.156 0.000 2.725 7 F HA 0.380 4.907 4.527 0.000 0.000 0.309 7 F C -1.543 174.365 175.800 0.180 0.000 1.132 7 F CA -1.374 56.716 58.000 0.150 0.000 0.957 7 F CB 1.121 40.207 39.000 0.144 0.000 1.286 7 F HN 0.211 nan 8.300 nan 0.000 0.440 8 N N 1.759 120.636 118.700 0.295 0.000 2.497 8 N HA 0.505 5.245 4.740 0.000 0.000 0.271 8 N C -0.523 175.146 175.510 0.266 0.000 1.142 8 N CA 0.299 53.484 53.050 0.225 0.000 0.965 8 N CB 1.737 40.369 38.487 0.243 0.000 1.077 8 N HN 0.880 nan 8.380 nan 0.000 0.462 9 T N 0.556 115.150 114.554 0.066 0.000 2.677 9 T HA 0.139 4.489 4.350 0.000 0.000 0.305 9 T C -1.620 172.717 174.700 -0.605 0.000 1.569 9 T CA -0.627 61.359 62.100 -0.190 0.000 0.984 9 T CB 0.100 68.920 68.868 -0.081 0.000 1.629 9 T HN 0.321 nan 8.240 nan 0.000 0.494 10 Y N 1.534 121.263 120.300 -0.953 0.000 2.442 10 Y HA 0.462 5.012 4.550 -0.000 0.000 0.330 10 Y C 0.386 176.032 175.900 -0.423 0.000 1.129 10 Y CA -0.212 57.467 58.100 -0.702 0.000 1.365 10 Y CB 0.294 38.483 38.460 -0.453 0.000 1.233 10 Y HN 0.707 nan 8.280 nan 0.000 0.529 11 C N 10.706 129.567 119.300 -0.731 0.000 2.251 11 C HA 0.412 4.872 4.460 0.000 0.000 0.323 11 C C -1.144 173.307 174.990 -0.898 0.000 1.241 11 C CA -2.326 56.391 59.018 -0.501 0.000 1.601 11 C CB 0.094 27.733 27.740 -0.169 0.000 2.251 11 C HN 0.831 nan 8.230 nan 0.000 0.488 12 P HA -0.118 nan 4.420 nan 0.000 0.228 12 P C 0.833 177.854 177.300 -0.464 0.000 1.151 12 P CA 1.511 64.280 63.100 -0.551 0.000 0.770 12 P CB 0.027 31.434 31.700 -0.488 0.000 0.786 13 H N -1.016 117.948 119.070 -0.176 0.000 2.320 13 H HA 0.079 4.635 4.556 -0.000 0.000 0.309 13 H C 2.293 177.554 175.328 -0.113 0.000 1.057 13 H CA 0.659 56.648 56.048 -0.098 0.000 1.374 13 H CB -1.090 28.638 29.762 -0.057 0.000 1.421 13 H HN 0.147 nan 8.280 nan 0.000 0.532 14 C N 0.821 120.095 119.300 -0.044 0.000 2.419 14 C HA -0.072 4.388 4.460 0.000 0.000 0.281 14 C C 1.328 176.253 174.990 -0.109 0.000 1.336 14 C CA 0.753 59.728 59.018 -0.072 0.000 1.770 14 C CB -0.965 26.719 27.740 -0.093 0.000 1.929 14 C HN 0.705 nan 8.230 nan 0.000 0.509 15 N N 1.214 119.768 118.700 -0.245 0.000 2.815 15 N HA -0.153 4.587 4.740 0.000 0.000 0.248 15 N C -0.458 174.981 175.510 -0.118 0.000 1.110 15 N CA 1.461 54.389 53.050 -0.204 0.000 0.699 15 N CB -1.126 37.358 38.487 -0.005 0.000 1.040 15 N HN 0.901 nan 8.380 nan 0.000 0.555 16 E N -1.417 118.620 120.200 -0.273 0.000 2.388 16 E HA 0.234 4.584 4.350 0.000 0.000 0.281 16 E C -1.320 175.284 176.600 0.007 0.000 1.046 16 E CA -0.815 55.594 56.400 0.016 0.000 0.825 16 E CB 0.470 30.200 29.700 0.049 0.000 1.243 16 E HN 0.148 nan 8.360 nan 0.000 0.438 17 H N 0.823 119.927 119.070 0.057 0.000 2.928 17 H HA 0.310 4.866 4.556 -0.000 0.000 0.338 17 H C -0.425 174.936 175.328 0.053 0.000 1.047 17 H CA 0.883 56.983 56.048 0.086 0.000 1.435 17 H CB 0.819 30.656 29.762 0.124 0.000 1.428 17 H HN 0.395 nan 8.280 nan 0.000 0.590 18 Q N 0.722 120.601 119.800 0.132 0.000 2.633 18 Q HA 0.139 4.479 4.340 0.000 0.000 0.289 18 Q C -0.995 175.049 176.000 0.073 0.000 0.940 18 Q CA -0.904 54.933 55.803 0.057 0.000 0.785 18 Q CB 2.369 31.073 28.738 -0.055 0.000 1.467 18 Q HN 0.707 nan 8.270 nan 0.000 0.401 19 E N 1.251 121.454 120.200 0.005 0.000 2.351 19 E HA 0.048 4.398 4.350 0.000 0.000 0.266 19 E C -1.133 175.401 176.600 -0.110 0.000 1.031 19 E CA 0.300 56.699 56.400 -0.001 0.000 0.911 19 E CB 0.418 30.119 29.700 0.002 0.000 0.986 19 E HN 0.367 nan 8.360 nan 0.000 0.446 20 H N 2.440 121.384 119.070 -0.210 0.000 2.567 20 H HA 0.301 4.857 4.556 -0.000 0.000 0.345 20 H C -0.574 174.642 175.328 -0.186 0.000 1.169 20 H CA -0.695 55.233 56.048 -0.201 0.000 1.227 20 H CB 1.415 31.023 29.762 -0.256 0.000 1.607 20 H HN 0.476 nan 8.280 nan 0.000 0.534 21 E N 1.792 121.995 120.200 0.004 0.000 2.187 21 E HA 0.386 4.736 4.350 0.000 0.000 0.268 21 E C -1.264 175.309 176.600 -0.045 0.000 0.896 21 E CA -0.800 55.586 56.400 -0.023 0.000 0.766 21 E CB 1.434 31.102 29.700 -0.053 0.000 1.142 21 E HN 0.301 nan 8.360 nan 0.000 0.408 22 V N 4.284 124.169 119.914 -0.049 0.000 2.394 22 V HA 0.360 4.480 4.120 0.000 0.000 0.282 22 V C 0.004 175.903 176.094 -0.325 0.000 1.031 22 V CA -0.407 61.811 62.300 -0.136 0.000 0.881 22 V CB 1.350 33.253 31.823 0.134 0.000 0.982 22 V HN 0.685 nan 8.190 nan 0.000 0.451 23 E N 3.594 123.617 120.200 -0.297 0.000 2.317 23 E HA 0.445 4.795 4.350 0.000 0.000 0.270 23 E C -1.043 175.468 176.600 -0.150 0.000 0.885 23 E CA -0.940 55.273 56.400 -0.311 0.000 0.760 23 E CB 2.077 31.647 29.700 -0.217 0.000 1.227 23 E HN 0.577 nan 8.360 nan 0.000 0.434 24 K N 1.710 122.072 120.400 -0.063 0.000 2.298 24 K HA 0.196 4.516 4.320 0.000 0.000 0.280 24 K C -0.537 176.046 176.600 -0.028 0.000 1.032 24 K CA -0.458 55.844 56.287 0.024 0.000 0.958 24 K CB 1.276 33.835 32.500 0.098 0.000 0.978 24 K HN 0.268 nan 8.250 nan 0.000 0.472 25 V N 5.066 124.963 119.914 -0.029 0.000 2.425 25 V HA -0.018 4.102 4.120 0.000 0.000 0.276 25 V C 0.700 176.784 176.094 -0.017 0.000 1.017 25 V CA 0.277 62.562 62.300 -0.026 0.000 1.062 25 V CB -0.277 31.535 31.823 -0.019 0.000 0.997 25 V HN 0.628 nan 8.190 nan 0.000 0.476 26 R N 3.337 123.825 120.500 -0.019 0.000 2.390 26 R HA 0.304 4.644 4.340 0.000 0.000 0.291 26 R C 0.347 176.642 176.300 -0.008 0.000 1.070 26 R CA -0.326 55.766 56.100 -0.013 0.000 1.014 26 R CB 0.785 31.074 30.300 -0.017 0.000 1.007 26 R HN 0.682 nan 8.270 nan 0.000 0.466 27 S N 1.204 116.901 115.700 -0.005 0.000 2.537 27 S HA 0.089 4.559 4.470 0.000 0.000 0.286 27 S C 0.499 175.099 174.600 -0.000 0.000 1.299 27 S CA -0.444 57.755 58.200 -0.001 0.000 1.067 27 S CB 1.076 64.276 63.200 -0.000 0.000 0.864 27 S HN 0.711 nan 8.310 nan 0.000 0.494 28 G N 2.287 111.088 108.800 0.003 0.000 2.444 28 G HA2 0.356 4.316 3.960 0.000 0.000 0.268 28 G HA3 0.356 4.316 3.960 0.000 0.000 0.268 28 G C -0.182 174.721 174.900 0.005 0.000 1.203 28 G CA -0.654 44.448 45.100 0.003 0.000 0.835 28 G HN 0.649 nan 8.290 nan 0.000 0.543 29 R N 0.823 121.325 120.500 0.003 0.000 2.543 29 R HA 0.131 4.471 4.340 0.000 0.000 0.277 29 R C 0.412 176.715 176.300 0.006 0.000 1.074 29 R CA -0.096 56.006 56.100 0.004 0.000 1.076 29 R CB 0.479 30.780 30.300 0.001 0.000 0.993 29 R HN 0.601 nan 8.270 nan 0.000 0.459 30 Q N 0.354 120.158 119.800 0.007 0.000 2.299 30 Q HA 0.050 4.390 4.340 0.000 0.000 0.246 30 Q C 0.986 176.990 176.000 0.006 0.000 0.935 30 Q CA 0.095 55.904 55.803 0.009 0.000 0.887 30 Q CB 1.565 30.309 28.738 0.010 0.000 1.223 30 Q HN 0.769 nan 8.270 nan 0.000 0.439 31 T N -2.386 112.173 114.554 0.008 0.000 3.044 31 T HA 0.159 4.509 4.350 0.000 0.000 0.255 31 T C 1.236 175.935 174.700 -0.001 0.000 1.073 31 T CA 0.453 62.556 62.100 0.005 0.000 1.125 31 T CB 0.091 68.964 68.868 0.009 0.000 0.908 31 T HN 0.934 nan 8.240 nan 0.000 0.480 32 G N 1.466 110.265 108.800 -0.002 0.000 2.143 32 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 32 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 32 G C 0.466 175.355 174.900 -0.019 0.000 0.991 32 G CA 0.484 45.574 45.100 -0.016 0.000 0.689 32 G HN 0.559 nan 8.290 nan 0.000 0.522 33 M N -1.112 118.487 119.600 -0.002 0.000 2.416 33 M HA 0.290 4.770 4.480 0.000 0.000 0.337 33 M C 0.720 177.037 176.300 0.029 0.000 1.074 33 M CA -0.216 55.087 55.300 0.004 0.000 0.968 33 M CB 0.620 33.226 32.600 0.009 0.000 1.472 33 M HN -0.009 nan 8.290 nan 0.000 0.539 34 K N -0.153 120.270 120.400 0.039 0.000 2.138 34 K HA 0.020 4.340 4.320 0.000 0.000 0.251 34 K C 0.321 176.989 176.600 0.113 0.000 1.015 34 K CA -0.149 56.194 56.287 0.092 0.000 0.917 34 K CB 0.373 32.933 32.500 0.100 0.000 1.021 34 K HN 0.188 nan 8.250 nan 0.000 0.485 35 W N 2.149 123.459 121.300 0.017 0.000 2.318 35 W HA -0.243 4.417 4.660 0.000 0.000 0.313 35 W C 1.441 177.979 176.519 0.032 0.000 1.221 35 W CA 1.363 58.721 57.345 0.021 0.000 1.266 35 W CB -0.257 29.219 29.460 0.028 0.000 1.150 35 W HN 0.609 nan 8.180 nan 0.000 0.496 36 I N 1.449 122.010 120.570 -0.016 0.000 2.335 36 I HA -0.314 3.856 4.170 0.000 0.000 0.251 36 I C 1.941 177.886 176.117 -0.287 0.000 1.129 36 I CA 2.139 63.293 61.300 -0.242 0.000 1.402 36 I CB -0.707 37.360 38.000 0.111 0.000 1.069 36 I HN 0.008 nan 8.210 nan 0.000 0.424 37 D N 0.198 120.490 120.400 -0.179 0.000 2.144 37 D HA -0.157 4.483 4.640 0.000 0.000 0.200 37 D C 2.271 178.402 176.300 -0.281 0.000 0.978 37 D CA 1.097 54.983 54.000 -0.190 0.000 0.833 37 D CB -0.201 40.539 40.800 -0.099 0.000 0.961 37 D HN 0.446 nan 8.370 nan 0.000 0.470 38 R N 0.576 120.899 120.500 -0.296 0.000 2.115 38 R HA -0.055 4.285 4.340 0.000 0.000 0.226 38 R C 2.321 178.378 176.300 -0.405 0.000 1.100 38 R CA 0.574 56.500 56.100 -0.290 0.000 0.980 38 R CB -0.184 29.990 30.300 -0.209 0.000 0.875 38 R HN 0.250 nan 8.270 nan 0.000 0.445 39 Q N 1.026 120.450 119.800 -0.627 0.000 2.123 39 Q HA -0.143 4.197 4.340 0.000 0.000 0.199 39 Q C 2.182 177.782 176.000 -0.667 0.000 0.966 39 Q CA 1.100 56.546 55.803 -0.596 0.000 0.845 39 Q CB 0.120 28.369 28.738 -0.815 0.000 0.907 39 Q HN 0.212 nan 8.270 nan 0.000 0.439 40 R N 0.420 120.336 120.500 -0.973 0.000 2.070 40 R HA -0.176 4.164 4.340 0.000 0.000 0.233 40 R C 1.884 177.732 176.300 -0.753 0.000 1.137 40 R CA 1.955 57.157 56.100 -1.497 0.000 0.945 40 R CB -0.025 29.666 30.300 -1.015 0.000 0.845 40 R HN 0.312 nan 8.270 nan 0.000 0.430 41 E N -0.270 119.655 120.200 -0.459 0.000 2.051 41 E HA -0.198 4.152 4.350 0.000 0.000 0.192 41 E C 2.296 178.765 176.600 -0.220 0.000 0.991 41 E CA 0.981 57.215 56.400 -0.276 0.000 0.799 41 E CB -0.108 29.471 29.700 -0.201 0.000 0.748 41 E HN 0.282 nan 8.360 nan 0.000 0.449 42 R N 0.639 121.007 120.500 -0.220 0.000 2.080 42 R HA -0.120 4.220 4.340 0.000 0.000 0.236 42 R C 1.751 177.988 176.300 -0.105 0.000 1.137 42 R CA 1.574 57.591 56.100 -0.139 0.000 0.943 42 R CB -0.137 30.088 30.300 -0.124 0.000 0.846 42 R HN 0.113 nan 8.270 nan 0.000 0.431 43 N N -0.016 118.611 118.700 -0.122 0.000 2.494 43 N HA -0.014 4.726 4.740 0.000 0.000 0.182 43 N C -0.220 175.287 175.510 -0.005 0.000 1.076 43 N CA 0.423 53.461 53.050 -0.020 0.000 0.908 43 N CB 0.328 38.877 38.487 0.103 0.000 0.967 43 N HN -0.042 nan 8.380 nan 0.000 0.449 44 S N -0.101 115.547 115.700 -0.087 0.000 2.474 44 S HA 0.612 5.082 4.470 0.000 0.000 0.276 44 S C 0.761 175.343 174.600 -0.030 0.000 1.227 44 S CA -0.456 57.718 58.200 -0.045 0.000 1.050 44 S CB 1.293 64.431 63.200 -0.102 0.000 0.939 44 S HN 0.420 nan 8.310 nan 0.000 0.490 45 G N 2.133 110.931 108.800 -0.002 0.000 3.039 45 G HA2 0.527 4.487 3.960 0.000 0.000 0.202 45 G HA3 0.527 4.487 3.960 0.000 0.000 0.202 45 G C -0.805 174.096 174.900 0.002 0.000 1.151 45 G CA -0.847 44.250 45.100 -0.005 0.000 0.836 45 G HN 0.604 nan 8.290 nan 0.000 0.598 46 I N 2.011 122.583 120.570 0.003 0.000 2.588 46 I HA 0.402 4.572 4.170 0.000 0.000 0.283 46 I C 1.246 177.369 176.117 0.009 0.000 1.119 46 I CA 1.418 62.721 61.300 0.004 0.000 1.419 46 I CB 0.312 38.314 38.000 0.003 0.000 1.394 46 I HN 1.174 nan 8.210 nan 0.000 0.562 47 G N 5.213 114.018 108.800 0.009 0.000 2.642 47 G HA2 -0.304 3.656 3.960 0.000 0.000 0.231 47 G HA3 -0.304 3.656 3.960 0.000 0.000 0.231 47 G C -0.258 174.652 174.900 0.017 0.000 1.338 47 G CA -0.351 44.755 45.100 0.012 0.000 0.883 47 G HN 0.838 nan 8.290 nan 0.000 0.570 48 N N 0.571 119.282 118.700 0.018 0.000 2.407 48 N HA 0.307 5.047 4.740 0.000 0.000 0.250 48 N C 0.310 175.843 175.510 0.038 0.000 1.236 48 N CA 0.569 53.633 53.050 0.024 0.000 0.879 48 N CB 0.421 38.918 38.487 0.017 0.000 1.088 48 N HN 0.430 nan 8.380 nan 0.000 0.450 49 D N 2.795 123.229 120.400 0.057 0.000 2.491 49 D HA 0.199 4.839 4.640 0.000 0.000 0.228 49 D C 1.326 177.688 176.300 0.103 0.000 1.183 49 D CA 0.420 54.483 54.000 0.104 0.000 0.827 49 D CB -0.425 40.464 40.800 0.148 0.000 0.989 49 D HN 0.765 nan 8.370 nan 0.000 0.494 50 G N 2.902 111.723 108.800 0.035 0.000 2.622 50 G HA2 -0.468 3.492 3.960 0.000 0.000 0.307 50 G HA3 -0.468 3.492 3.960 0.000 0.000 0.307 50 G C 1.246 176.094 174.900 -0.086 0.000 1.226 50 G CA 0.904 45.991 45.100 -0.022 0.000 0.997 50 G HN 0.434 nan 8.290 nan 0.000 0.551 51 K N -0.022 120.242 120.400 -0.227 0.000 2.152 51 K HA 0.047 4.367 4.320 0.000 0.000 0.206 51 K C 2.262 178.644 176.600 -0.363 0.000 1.048 51 K CA 2.363 58.439 56.287 -0.352 0.000 0.933 51 K CB -0.349 31.834 32.500 -0.530 0.000 0.721 51 K HN 0.452 nan 8.250 nan 0.000 0.447 52 F N 1.548 121.486 119.950 -0.020 0.000 2.802 52 F HA 0.061 4.588 4.527 -0.000 0.000 0.300 52 F C 1.588 177.376 175.800 -0.020 0.000 1.168 52 F CA 0.122 58.105 58.000 -0.027 0.000 1.433 52 F CB 0.306 39.281 39.000 -0.042 0.000 1.115 52 F HN 0.000 nan 8.300 nan 0.000 0.582 53 S N -0.891 114.858 115.700 0.082 0.000 2.556 53 S HA 0.089 4.559 4.470 0.000 0.000 0.216 53 S C 0.720 175.335 174.600 0.024 0.000 0.970 53 S CA -0.197 58.035 58.200 0.053 0.000 0.912 53 S CB -0.023 63.199 63.200 0.037 0.000 0.790 53 S HN 0.163 nan 8.310 nan 0.000 0.504 54 K N 1.768 122.172 120.400 0.007 0.000 2.168 54 K HA 0.405 4.725 4.320 0.000 0.000 0.258 54 K C -0.222 176.384 176.600 0.011 0.000 1.010 54 K CA -0.336 55.949 56.287 -0.004 0.000 0.929 54 K CB 1.051 33.533 32.500 -0.029 0.000 0.998 54 K HN 0.087 nan 8.250 nan 0.000 0.479 55 V N -0.712 119.205 119.914 0.006 0.000 2.680 55 V HA 0.413 4.533 4.120 0.000 0.000 0.309 55 V C -2.433 173.665 176.094 0.006 0.000 1.052 55 V CA -2.420 59.886 62.300 0.010 0.000 0.908 55 V CB 0.826 32.654 31.823 0.009 0.000 1.001 55 V HN 0.644 nan 8.190 nan 0.000 0.431 56 P HA 0.155 nan 4.420 nan 0.000 0.260 56 P C 0.753 178.056 177.300 0.004 0.000 1.147 56 P CA 1.271 64.376 63.100 0.007 0.000 0.758 56 P CB -0.056 31.650 31.700 0.009 0.000 0.744 57 G N 2.225 111.026 108.800 0.003 0.000 2.527 57 G HA2 0.377 4.337 3.960 0.000 0.000 0.279 57 G HA3 0.377 4.337 3.960 0.000 0.000 0.279 57 G C 0.726 175.626 174.900 0.001 0.000 1.374 57 G CA -0.130 44.971 45.100 0.001 0.000 1.053 57 G HN 0.653 nan 8.290 nan 0.000 0.539 58 G N -1.831 106.969 108.800 -0.000 0.000 2.829 58 G HA2 0.494 4.454 3.960 0.000 0.000 0.173 58 G HA3 0.494 4.454 3.960 0.000 0.000 0.173 58 G C -0.898 174.002 174.900 -0.001 0.000 1.476 58 G CA -0.294 44.806 45.100 -0.001 0.000 1.072 58 G HN 0.483 nan 8.290 nan 0.000 0.577 59 D N -0.581 119.818 120.400 -0.002 0.000 2.934 59 D HA 0.360 5.000 4.640 0.000 0.000 0.230 59 D C -0.760 175.537 176.300 -0.004 0.000 1.204 59 D CA -0.578 53.420 54.000 -0.004 0.000 0.873 59 D CB 2.633 43.430 40.800 -0.005 0.000 1.645 59 D HN 0.092 nan 8.370 nan 0.000 0.502 60 K N 2.187 122.584 120.400 -0.005 0.000 2.295 60 K HA 0.238 4.558 4.320 0.000 0.000 0.270 60 K C -1.259 175.337 176.600 -0.006 0.000 1.011 60 K CA -1.204 55.081 56.287 -0.004 0.000 0.953 60 K CB 0.618 33.115 32.500 -0.004 0.000 0.956 60 K HN 0.082 nan 8.250 nan 0.000 0.477 61 P HA -0.102 nan 4.420 nan 0.000 0.217 61 P C -0.519 176.775 177.300 -0.009 0.000 1.148 61 P CA 1.136 64.233 63.100 -0.005 0.000 0.828 61 P CB 0.300 31.999 31.700 -0.001 0.000 0.783 62 T N 0.423 114.971 114.554 -0.010 0.000 2.933 62 T HA 0.339 4.689 4.350 0.000 0.000 0.305 62 T C -0.377 174.308 174.700 -0.026 0.000 1.092 62 T CA -0.844 61.245 62.100 -0.018 0.000 1.008 62 T CB 2.451 71.312 68.868 -0.011 0.000 1.102 62 T HN -0.146 nan 8.240 nan 0.000 0.469 63 K N 1.912 122.285 120.400 -0.044 0.000 2.123 63 K HA 0.537 4.857 4.320 0.000 0.000 0.248 63 K C -0.081 176.464 176.600 -0.091 0.000 0.969 63 K CA -0.861 55.393 56.287 -0.055 0.000 0.882 63 K CB 1.883 34.348 32.500 -0.058 0.000 1.080 63 K HN 0.443 nan 8.250 nan 0.000 0.441 64 K N 0.811 121.156 120.400 -0.093 0.000 2.107 64 K HA 0.170 4.490 4.320 0.000 0.000 0.251 64 K C -0.164 176.290 176.600 -0.242 0.000 1.012 64 K CA -0.236 55.963 56.287 -0.147 0.000 0.920 64 K CB 0.538 32.994 32.500 -0.074 0.000 1.033 64 K HN 0.420 nan 8.250 nan 0.000 0.478 65 T N 1.475 115.764 114.554 -0.443 0.000 2.888 65 T HA -0.012 4.338 4.350 0.000 0.000 0.301 65 T C -0.291 174.245 174.700 -0.272 0.000 1.001 65 T CA 0.130 61.904 62.100 -0.543 0.000 1.147 65 T CB 0.230 68.382 68.868 -1.194 0.000 0.931 65 T HN 0.412 nan 8.240 nan 0.000 0.541 66 D N 3.748 124.036 120.400 -0.185 0.000 2.432 66 D HA 0.429 5.069 4.640 0.000 0.000 0.265 66 D C -0.669 175.587 176.300 -0.073 0.000 1.160 66 D CA -0.379 53.568 54.000 -0.088 0.000 0.911 66 D CB -0.044 40.718 40.800 -0.064 0.000 1.052 66 D HN 0.378 nan 8.370 nan 0.000 0.508 67 L N 1.516 122.699 121.223 -0.067 0.000 2.301 67 L HA 0.599 4.939 4.340 0.000 0.000 0.264 67 L C 0.216 176.983 176.870 -0.171 0.000 1.016 67 L CA -1.076 53.679 54.840 -0.141 0.000 0.821 67 L CB 2.218 44.115 42.059 -0.269 0.000 1.346 67 L HN -0.082 nan 8.230 nan 0.000 0.429 68 K N 0.925 121.162 120.400 -0.272 0.000 2.292 68 K HA 0.493 4.813 4.320 0.000 0.000 0.257 68 K C -1.828 174.555 176.600 -0.360 0.000 0.940 68 K CA -0.614 55.557 56.287 -0.192 0.000 0.811 68 K CB 1.910 34.353 32.500 -0.096 0.000 1.120 68 K HN 0.309 nan 8.250 nan 0.000 0.428 69 Y N 2.106 122.325 120.300 -0.134 0.000 2.402 69 Y HA 0.297 4.847 4.550 0.000 0.000 0.332 69 Y C 0.222 176.177 175.900 0.092 0.000 0.960 69 Y CA -0.781 57.259 58.100 -0.101 0.000 1.228 69 Y CB 1.047 39.253 38.460 -0.424 0.000 1.120 69 Y HN 0.180 nan 8.280 nan 0.000 0.491 70 R N 2.066 122.676 120.500 0.182 0.000 2.229 70 R HA 0.292 4.632 4.340 0.000 0.000 0.328 70 R C -0.598 175.679 176.300 -0.039 0.000 1.009 70 R CA -0.610 55.554 56.100 0.108 0.000 0.864 70 R CB 1.310 31.612 30.300 0.004 0.000 1.085 70 R HN 0.741 nan 8.270 nan 0.000 0.453 71 C N 3.184 122.395 119.300 -0.149 0.000 2.651 71 C HA 0.136 4.596 4.460 0.000 0.000 0.410 71 C C 1.985 176.805 174.990 -0.284 0.000 1.372 71 C CA -0.184 58.525 59.018 -0.516 0.000 1.707 71 C CB -0.545 27.023 27.740 -0.286 0.000 2.501 71 C HN 0.995 nan 8.230 nan 0.000 0.598 72 G N 3.166 111.784 108.800 -0.303 0.000 2.625 72 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 72 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 72 G C 1.340 176.173 174.900 -0.112 0.000 1.132 72 G CA 0.886 45.891 45.100 -0.157 0.000 0.782 72 G HN 0.915 nan 8.290 nan 0.000 0.538 73 E N -0.926 119.200 120.200 -0.123 0.000 2.367 73 E HA -0.026 4.324 4.350 0.000 0.000 0.204 73 E C 2.167 178.727 176.600 -0.067 0.000 0.840 73 E CA 0.617 56.969 56.400 -0.079 0.000 1.051 73 E CB 0.115 29.775 29.700 -0.068 0.000 1.051 73 E HN 0.380 nan 8.360 nan 0.000 0.509 74 C N -0.967 118.288 119.300 -0.074 0.000 2.799 74 C HA 0.574 5.034 4.460 0.000 0.000 0.267 74 C C 1.743 176.701 174.990 -0.054 0.000 1.257 74 C CA 0.408 59.393 59.018 -0.054 0.000 1.702 74 C CB -0.427 27.290 27.740 -0.039 0.000 1.934 74 C HN 0.544 nan 8.230 nan 0.000 0.594 75 G N 1.195 109.958 108.800 -0.061 0.000 2.175 75 G HA2 -0.261 3.699 3.960 0.000 0.000 0.265 75 G HA3 -0.261 3.699 3.960 0.000 0.000 0.265 75 G C -0.080 174.800 174.900 -0.033 0.000 0.979 75 G CA 0.620 45.690 45.100 -0.050 0.000 0.663 75 G HN 0.743 nan 8.290 nan 0.000 0.533 76 K N 0.621 121.009 120.400 -0.021 0.000 2.201 76 K HA 0.687 5.007 4.320 0.000 0.000 0.278 76 K C 0.569 177.263 176.600 0.157 0.000 1.027 76 K CA 0.086 56.365 56.287 -0.013 0.000 0.909 76 K CB 1.666 34.049 32.500 -0.196 0.000 1.062 76 K HN 0.397 nan 8.250 nan 0.000 0.465 77 A N 2.860 125.774 122.820 0.157 0.000 2.264 77 A HA 0.445 4.765 4.320 0.000 0.000 0.304 77 A C -0.588 177.246 177.584 0.416 0.000 1.100 77 A CA -0.445 51.742 52.037 0.250 0.000 0.839 77 A CB 0.464 19.537 19.000 0.122 0.000 1.121 77 A HN 0.955 nan 8.150 nan 0.000 0.496 78 H N -0.896 118.338 119.070 0.274 0.000 3.016 78 H HA 0.670 5.226 4.556 0.000 0.000 0.362 78 H C -2.062 173.417 175.328 0.251 0.000 1.233 78 H CA -0.959 55.224 56.048 0.226 0.000 1.124 78 H CB 0.611 30.426 29.762 0.089 0.000 1.850 78 H HN 0.506 nan 8.280 nan 0.000 0.549 79 L N 1.590 122.911 121.223 0.163 0.000 2.334 79 L HA 0.665 5.005 4.340 0.000 0.000 0.272 79 L C 0.340 177.303 176.870 0.154 0.000 1.020 79 L CA -0.893 54.034 54.840 0.145 0.000 0.812 79 L CB 1.832 43.971 42.059 0.133 0.000 1.264 79 L HN 0.524 nan 8.230 nan 0.000 0.439 80 R N 0.047 120.659 120.500 0.187 0.000 2.888 80 R HA 0.390 4.730 4.340 0.000 0.000 0.264 80 R C -1.044 175.366 176.300 0.184 0.000 1.045 80 R CA -1.043 55.146 56.100 0.148 0.000 0.962 80 R CB 1.958 32.285 30.300 0.045 0.000 1.210 80 R HN 0.531 nan 8.270 nan 0.000 0.479 81 E N 0.230 120.529 120.200 0.165 0.000 2.413 81 E HA 0.099 4.449 4.350 0.000 0.000 0.263 81 E C -0.046 176.705 176.600 0.252 0.000 1.015 81 E CA 0.060 56.561 56.400 0.168 0.000 0.916 81 E CB 0.923 30.711 29.700 0.146 0.000 0.947 81 E HN 0.617 nan 8.360 nan 0.000 0.440 82 G N 2.496 111.397 108.800 0.170 0.000 2.502 82 G HA2 0.445 4.405 3.960 0.000 0.000 0.305 82 G HA3 0.445 4.405 3.960 0.000 0.000 0.305 82 G C -1.395 173.637 174.900 0.220 0.000 1.190 82 G CA -0.691 44.465 45.100 0.095 0.000 0.933 82 G HN 0.631 nan 8.290 nan 0.000 0.503 83 W N -0.589 120.732 121.300 0.034 0.000 3.032 83 W HA 0.698 5.358 4.660 -0.000 0.000 0.335 83 W C -0.193 176.331 176.519 0.009 0.000 1.154 83 W CA -1.596 55.760 57.345 0.018 0.000 1.204 83 W CB 1.119 30.588 29.460 0.014 0.000 1.416 83 W HN 0.448 nan 8.180 nan 0.000 0.521 84 R N 2.246 122.811 120.500 0.110 0.000 2.502 84 R HA 0.434 4.774 4.340 0.000 0.000 0.292 84 R C -0.415 175.898 176.300 0.021 0.000 0.998 84 R CA 0.565 56.675 56.100 0.017 0.000 1.056 84 R CB 0.368 30.701 30.300 0.055 0.000 0.939 84 R HN 0.646 nan 8.270 nan 0.000 0.411 85 A N 1.839 124.609 122.820 -0.084 0.000 2.466 85 A HA 0.413 4.733 4.320 0.000 0.000 0.284 85 A C 0.764 178.308 177.584 -0.066 0.000 1.049 85 A CA -0.436 51.566 52.037 -0.059 0.000 0.760 85 A CB 1.587 20.491 19.000 -0.160 0.000 1.274 85 A HN 0.777 nan 8.150 nan 0.000 0.412 86 G N 0.955 109.739 108.800 -0.027 0.000 2.440 86 G HA2 0.054 4.014 3.960 0.000 0.000 0.218 86 G HA3 0.054 4.014 3.960 0.000 0.000 0.218 86 G C 0.823 175.696 174.900 -0.045 0.000 1.154 86 G CA 1.176 46.258 45.100 -0.030 0.000 0.767 86 G HN 0.790 nan 8.290 nan 0.000 0.552 87 R N -1.498 118.971 120.500 -0.051 0.000 2.707 87 R HA 0.590 4.930 4.340 0.000 0.000 0.272 87 R C -2.291 173.949 176.300 -0.099 0.000 1.011 87 R CA -0.842 55.218 56.100 -0.067 0.000 0.893 87 R CB 1.725 31.997 30.300 -0.045 0.000 1.233 87 R HN 0.106 nan 8.270 nan 0.000 0.464 88 L N 2.392 123.525 121.223 -0.149 0.000 2.504 88 L HA 0.438 4.778 4.340 0.000 0.000 0.265 88 L C -1.405 175.253 176.870 -0.353 0.000 0.975 88 L CA -0.028 54.660 54.840 -0.253 0.000 0.864 88 L CB 1.831 43.691 42.059 -0.331 0.000 1.212 88 L HN 0.623 nan 8.230 nan 0.000 0.416 89 E N 4.182 124.195 120.200 -0.311 0.000 2.183 89 E HA 0.458 4.808 4.350 0.000 0.000 0.271 89 E C -1.328 175.083 176.600 -0.316 0.000 0.919 89 E CA -0.611 55.641 56.400 -0.247 0.000 0.781 89 E CB 1.743 31.397 29.700 -0.076 0.000 1.140 89 E HN 0.355 nan 8.360 nan 0.000 0.402 90 F N 1.324 121.291 119.950 0.028 0.000 2.385 90 F HA 0.190 4.717 4.527 -0.000 0.000 0.336 90 F C 0.814 176.638 175.800 0.039 0.000 1.100 90 F CA -0.628 57.397 58.000 0.041 0.000 1.116 90 F CB 0.878 39.902 39.000 0.039 0.000 1.166 90 F HN 0.181 nan 8.300 nan 0.000 0.511 91 Q N 3.387 123.321 119.800 0.223 0.000 2.421 91 Q HA 0.350 4.690 4.340 0.000 0.000 0.242 91 Q C -0.636 175.449 176.000 0.143 0.000 1.024 91 Q CA -0.311 55.576 55.803 0.141 0.000 0.891 91 Q CB 0.873 29.670 28.738 0.098 0.000 1.222 91 Q HN 0.724 nan 8.270 nan 0.000 0.483 92 E N 0.000 120.271 120.200 0.118 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.452 56.400 0.086 0.000 0.976 92 E CB 0.000 29.745 29.700 0.075 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440