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 3i56_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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 Q N 2.099 121.880 119.800 -0.032 0.000 2.235 2 Q HA 0.749 5.089 4.340 0.000 0.000 0.250 2 Q C -1.327 174.640 176.000 -0.055 0.000 0.909 2 Q CA -0.286 55.483 55.803 -0.057 0.000 0.910 2 Q CB 2.436 31.159 28.738 -0.024 0.000 1.223 2 Q HN 0.879 nan 8.270 nan 0.000 0.432 3 M N 3.354 122.898 119.600 -0.092 0.000 2.324 3 M HA 0.383 4.863 4.480 0.000 0.000 0.288 3 M C -2.674 173.697 176.300 0.119 0.000 1.097 3 M CA -1.839 53.445 55.300 -0.027 0.000 0.928 3 M CB 2.755 35.318 32.600 -0.063 0.000 1.648 3 M HN 0.201 nan 8.290 nan 0.000 0.460 4 P HA 0.090 nan 4.420 nan 0.000 0.268 4 P C -0.579 176.967 177.300 0.410 0.000 1.204 4 P CA 0.059 63.302 63.100 0.239 0.000 0.768 4 P CB 1.053 32.858 31.700 0.174 0.000 0.842 5 R N 3.898 124.602 120.500 0.340 0.000 2.081 5 R HA -0.055 4.285 4.340 0.000 0.000 0.235 5 R C 0.610 177.035 176.300 0.208 0.000 1.131 5 R CA 1.606 57.836 56.100 0.216 0.000 0.960 5 R CB 0.040 30.383 30.300 0.071 0.000 0.856 5 R HN 0.481 nan 8.270 nan 0.000 0.436 6 R N -0.818 119.826 120.500 0.239 0.000 2.621 6 R HA 0.425 4.765 4.340 0.000 0.000 0.292 6 R C -1.286 175.227 176.300 0.355 0.000 0.969 6 R CA -0.648 55.574 56.100 0.202 0.000 0.887 6 R CB 1.906 32.264 30.300 0.098 0.000 1.180 6 R HN 0.144 nan 8.270 nan 0.000 0.450 7 F N -1.586 118.449 119.950 0.141 0.000 2.741 7 F HA 0.423 4.950 4.527 0.000 0.000 0.311 7 F C -1.426 174.469 175.800 0.159 0.000 1.149 7 F CA -1.336 56.746 58.000 0.137 0.000 0.930 7 F CB 1.343 40.423 39.000 0.133 0.000 1.312 7 F HN 0.199 nan 8.300 nan 0.000 0.450 8 N N 1.469 120.323 118.700 0.257 0.000 2.472 8 N HA 0.502 5.242 4.740 0.000 0.000 0.277 8 N C -0.814 174.781 175.510 0.142 0.000 1.081 8 N CA 0.199 53.350 53.050 0.169 0.000 0.973 8 N CB 1.810 40.437 38.487 0.233 0.000 1.105 8 N HN 0.827 nan 8.380 nan 0.000 0.470 9 T N 0.843 115.314 114.554 -0.138 0.000 2.718 9 T HA 0.125 4.475 4.350 0.000 0.000 0.306 9 T C -1.536 172.717 174.700 -0.745 0.000 1.485 9 T CA -0.590 61.259 62.100 -0.419 0.000 0.997 9 T CB 0.298 69.025 68.868 -0.234 0.000 1.504 9 T HN 0.318 nan 8.240 nan 0.000 0.497 10 Y N 1.656 121.396 120.300 -0.933 0.000 2.526 10 Y HA 0.439 4.989 4.550 -0.000 0.000 0.330 10 Y C 0.421 176.116 175.900 -0.342 0.000 1.156 10 Y CA -0.284 57.468 58.100 -0.580 0.000 1.419 10 Y CB 0.287 38.546 38.460 -0.334 0.000 1.250 10 Y HN 0.705 nan 8.280 nan 0.000 0.540 11 C N 10.592 129.515 119.300 -0.629 0.000 2.251 11 C HA 0.426 4.886 4.460 0.000 0.000 0.323 11 C C -1.216 173.277 174.990 -0.829 0.000 1.241 11 C CA -2.308 56.496 59.018 -0.357 0.000 1.601 11 C CB 0.082 27.809 27.740 -0.022 0.000 2.251 11 C HN 0.826 nan 8.230 nan 0.000 0.488 12 P HA -0.113 nan 4.420 nan 0.000 0.230 12 P C 0.890 177.920 177.300 -0.450 0.000 1.158 12 P CA 1.466 64.225 63.100 -0.569 0.000 0.769 12 P CB -0.024 31.387 31.700 -0.482 0.000 0.807 13 H N -0.835 118.135 119.070 -0.167 0.000 2.344 13 H HA 0.084 4.640 4.556 -0.000 0.000 0.307 13 H C 2.073 177.343 175.328 -0.097 0.000 1.057 13 H CA 0.962 56.958 56.048 -0.087 0.000 1.373 13 H CB -0.927 28.807 29.762 -0.046 0.000 1.421 13 H HN 0.183 nan 8.280 nan 0.000 0.532 14 C N 0.804 120.095 119.300 -0.015 0.000 2.500 14 C HA 0.023 4.483 4.460 0.000 0.000 0.273 14 C C 1.341 176.285 174.990 -0.076 0.000 1.428 14 C CA 0.023 59.017 59.018 -0.041 0.000 1.766 14 C CB -1.111 26.605 27.740 -0.039 0.000 1.817 14 C HN 0.659 nan 8.230 nan 0.000 0.543 15 N N 1.495 120.082 118.700 -0.188 0.000 2.741 15 N HA -0.170 4.570 4.740 0.000 0.000 0.251 15 N C -0.245 175.281 175.510 0.026 0.000 1.112 15 N CA 1.446 54.437 53.050 -0.098 0.000 0.750 15 N CB -0.693 37.823 38.487 0.048 0.000 1.119 15 N HN 0.882 nan 8.380 nan 0.000 0.561 16 E N -1.229 118.911 120.200 -0.100 0.000 2.412 16 E HA 0.328 4.678 4.350 0.000 0.000 0.279 16 E C -1.238 175.433 176.600 0.119 0.000 0.984 16 E CA -0.828 55.641 56.400 0.115 0.000 0.788 16 E CB 0.740 30.495 29.700 0.092 0.000 1.277 16 E HN 0.089 nan 8.360 nan 0.000 0.455 17 H N 0.641 119.780 119.070 0.116 0.000 2.848 17 H HA 0.334 4.890 4.556 0.000 0.000 0.341 17 H C -0.600 174.792 175.328 0.107 0.000 1.060 17 H CA 0.667 56.793 56.048 0.130 0.000 1.444 17 H CB 1.007 30.853 29.762 0.139 0.000 1.446 17 H HN 0.404 nan 8.280 nan 0.000 0.583 18 Q N 0.573 120.491 119.800 0.198 0.000 2.565 18 Q HA 0.227 4.567 4.340 0.000 0.000 0.294 18 Q C -1.086 175.036 176.000 0.203 0.000 1.005 18 Q CA -0.837 55.057 55.803 0.152 0.000 0.771 18 Q CB 1.812 30.576 28.738 0.043 0.000 1.486 18 Q HN 0.671 nan 8.270 nan 0.000 0.422 19 E N 1.401 121.653 120.200 0.087 0.000 2.070 19 E HA 0.121 4.471 4.350 0.000 0.000 0.282 19 E C -0.992 175.601 176.600 -0.012 0.000 1.104 19 E CA -0.074 56.363 56.400 0.063 0.000 0.876 19 E CB 0.186 29.907 29.700 0.034 0.000 1.055 19 E HN 0.495 nan 8.360 nan 0.000 0.401 20 H N 2.213 121.149 119.070 -0.222 0.000 2.481 20 H HA 0.220 4.776 4.556 -0.000 0.000 0.339 20 H C -0.100 175.088 175.328 -0.233 0.000 1.131 20 H CA -0.390 55.515 56.048 -0.239 0.000 1.301 20 H CB 1.083 30.665 29.762 -0.300 0.000 1.476 20 H HN 0.433 nan 8.280 nan 0.000 0.529 21 E N 2.185 122.350 120.200 -0.058 0.000 2.179 21 E HA 0.405 4.755 4.350 0.000 0.000 0.275 21 E C -1.235 175.306 176.600 -0.100 0.000 0.945 21 E CA -0.853 55.506 56.400 -0.069 0.000 0.792 21 E CB 1.334 30.979 29.700 -0.091 0.000 1.125 21 E HN 0.343 nan 8.360 nan 0.000 0.397 22 V N 3.401 123.250 119.914 -0.109 0.000 2.513 22 V HA 0.475 4.595 4.120 0.000 0.000 0.299 22 V C -0.079 175.802 176.094 -0.356 0.000 1.035 22 V CA -0.678 61.503 62.300 -0.198 0.000 0.889 22 V CB 1.466 33.308 31.823 0.033 0.000 0.988 22 V HN 0.701 nan 8.190 nan 0.000 0.440 23 E N 2.687 122.708 120.200 -0.298 0.000 2.314 23 E HA 0.432 4.782 4.350 0.000 0.000 0.272 23 E C -1.193 175.326 176.600 -0.136 0.000 0.884 23 E CA -0.932 55.298 56.400 -0.284 0.000 0.753 23 E CB 2.286 31.864 29.700 -0.203 0.000 1.213 23 E HN 0.629 nan 8.360 nan 0.000 0.432 24 K N 1.888 122.252 120.400 -0.060 0.000 2.322 24 K HA 0.197 4.517 4.320 0.000 0.000 0.283 24 K C -0.506 176.080 176.600 -0.022 0.000 1.042 24 K CA -0.434 55.864 56.287 0.017 0.000 0.958 24 K CB 1.216 33.766 32.500 0.082 0.000 0.984 24 K HN 0.260 nan 8.250 nan 0.000 0.473 25 V N 5.422 125.324 119.914 -0.020 0.000 2.434 25 V HA -0.030 4.090 4.120 0.000 0.000 0.281 25 V C 0.815 176.902 176.094 -0.012 0.000 1.005 25 V CA 0.252 62.542 62.300 -0.017 0.000 1.089 25 V CB -0.355 31.465 31.823 -0.006 0.000 0.978 25 V HN 0.586 nan 8.190 nan 0.000 0.474 26 R N 3.364 123.855 120.500 -0.015 0.000 2.298 26 R HA 0.268 4.608 4.340 0.000 0.000 0.310 26 R C 0.330 176.627 176.300 -0.006 0.000 1.068 26 R CA -0.180 55.913 56.100 -0.011 0.000 0.957 26 R CB 1.081 31.371 30.300 -0.016 0.000 1.003 26 R HN 0.691 nan 8.270 nan 0.000 0.454 27 S N 1.157 116.855 115.700 -0.003 0.000 2.537 27 S HA 0.101 4.571 4.470 0.000 0.000 0.286 27 S C 0.654 175.254 174.600 0.001 0.000 1.299 27 S CA -0.312 57.888 58.200 0.001 0.000 1.067 27 S CB 1.012 64.213 63.200 0.002 0.000 0.864 27 S HN 0.678 nan 8.310 nan 0.000 0.494 28 G N 2.109 110.912 108.800 0.004 0.000 2.476 28 G HA2 0.400 4.360 3.960 0.000 0.000 0.269 28 G HA3 0.400 4.360 3.960 0.000 0.000 0.269 28 G C -0.242 174.662 174.900 0.005 0.000 1.195 28 G CA -0.719 44.384 45.100 0.004 0.000 0.843 28 G HN 0.629 nan 8.290 nan 0.000 0.545 29 R N 0.397 120.899 120.500 0.004 0.000 2.539 29 R HA 0.156 4.496 4.340 0.000 0.000 0.275 29 R C 0.355 176.659 176.300 0.006 0.000 1.077 29 R CA -0.135 55.967 56.100 0.004 0.000 1.097 29 R CB 0.577 30.878 30.300 0.001 0.000 1.018 29 R HN 0.589 nan 8.270 nan 0.000 0.483 30 Q N 0.169 119.973 119.800 0.007 0.000 2.299 30 Q HA 0.064 4.404 4.340 0.000 0.000 0.246 30 Q C 0.964 176.967 176.000 0.005 0.000 0.935 30 Q CA -0.010 55.798 55.803 0.009 0.000 0.887 30 Q CB 1.588 30.332 28.738 0.009 0.000 1.223 30 Q HN 0.755 nan 8.270 nan 0.000 0.439 31 T N -2.366 112.192 114.554 0.007 0.000 3.009 31 T HA 0.142 4.492 4.350 0.000 0.000 0.258 31 T C 1.256 175.954 174.700 -0.002 0.000 1.063 31 T CA 0.446 62.548 62.100 0.004 0.000 1.139 31 T CB 0.030 68.903 68.868 0.009 0.000 0.890 31 T HN 0.939 nan 8.240 nan 0.000 0.471 32 G N 1.278 110.076 108.800 -0.004 0.000 2.143 32 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 32 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 32 G C 0.507 175.395 174.900 -0.020 0.000 0.991 32 G CA 0.452 45.541 45.100 -0.018 0.000 0.689 32 G HN 0.536 nan 8.290 nan 0.000 0.522 33 M N -1.142 118.456 119.600 -0.003 0.000 2.347 33 M HA 0.276 4.756 4.480 0.000 0.000 0.302 33 M C 1.131 177.448 176.300 0.029 0.000 1.051 33 M CA -0.129 55.174 55.300 0.005 0.000 0.988 33 M CB 0.501 33.107 32.600 0.011 0.000 1.475 33 M HN 0.048 nan 8.290 nan 0.000 0.530 34 K N -0.271 120.152 120.400 0.038 0.000 2.132 34 K HA -0.044 4.276 4.320 0.000 0.000 0.240 34 K C 0.412 177.080 176.600 0.113 0.000 1.036 34 K CA 0.178 56.519 56.287 0.089 0.000 0.888 34 K CB 0.277 32.834 32.500 0.095 0.000 1.071 34 K HN 0.183 nan 8.250 nan 0.000 0.502 35 W N 1.152 122.462 121.300 0.018 0.000 2.381 35 W HA -0.135 4.525 4.660 0.000 0.000 0.301 35 W C 1.444 177.982 176.519 0.033 0.000 1.205 35 W CA 0.949 58.307 57.345 0.022 0.000 1.285 35 W CB -0.207 29.270 29.460 0.029 0.000 1.133 35 W HN 0.566 nan 8.180 nan 0.000 0.521 36 I N 1.355 121.874 120.570 -0.085 0.000 2.361 36 I HA -0.287 3.883 4.170 0.000 0.000 0.251 36 I C 1.810 177.750 176.117 -0.295 0.000 1.133 36 I CA 2.026 63.157 61.300 -0.281 0.000 1.413 36 I CB -0.580 37.453 38.000 0.055 0.000 1.073 36 I HN -0.023 nan 8.210 nan 0.000 0.424 37 D N -0.098 120.187 120.400 -0.191 0.000 2.224 37 D HA -0.110 4.530 4.640 0.000 0.000 0.205 37 D C 2.228 178.370 176.300 -0.263 0.000 0.965 37 D CA 0.798 54.684 54.000 -0.191 0.000 0.852 37 D CB -0.114 40.627 40.800 -0.098 0.000 0.947 37 D HN 0.408 nan 8.370 nan 0.000 0.494 38 R N 0.388 120.719 120.500 -0.282 0.000 2.119 38 R HA 0.016 4.356 4.340 0.000 0.000 0.222 38 R C 2.253 178.330 176.300 -0.373 0.000 1.088 38 R CA 0.413 56.355 56.100 -0.263 0.000 0.984 38 R CB 0.037 30.234 30.300 -0.171 0.000 0.884 38 R HN 0.168 nan 8.270 nan 0.000 0.447 39 Q N 0.514 119.963 119.800 -0.585 0.000 2.172 39 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 39 Q C 2.038 177.624 176.000 -0.690 0.000 0.964 39 Q CA 1.018 56.477 55.803 -0.574 0.000 0.855 39 Q CB 0.200 28.477 28.738 -0.769 0.000 0.918 39 Q HN 0.163 nan 8.270 nan 0.000 0.444 40 R N 0.451 120.386 120.500 -0.942 0.000 2.073 40 R HA -0.145 4.195 4.340 0.000 0.000 0.234 40 R C 1.816 177.704 176.300 -0.685 0.000 1.134 40 R CA 1.786 57.096 56.100 -1.317 0.000 0.952 40 R CB 0.062 29.820 30.300 -0.903 0.000 0.850 40 R HN 0.268 nan 8.270 nan 0.000 0.433 41 E N -0.452 119.493 120.200 -0.425 0.000 2.106 41 E HA -0.162 4.188 4.350 0.000 0.000 0.192 41 E C 2.228 178.703 176.600 -0.209 0.000 0.984 41 E CA 0.865 57.109 56.400 -0.259 0.000 0.806 41 E CB 0.067 29.656 29.700 -0.186 0.000 0.750 41 E HN 0.305 nan 8.360 nan 0.000 0.458 42 R N 0.701 121.069 120.500 -0.220 0.000 2.070 42 R HA -0.042 4.298 4.340 0.000 0.000 0.227 42 R C 1.896 178.133 176.300 -0.104 0.000 1.147 42 R CA 1.200 57.218 56.100 -0.136 0.000 0.924 42 R CB -0.291 29.942 30.300 -0.111 0.000 0.827 42 R HN 0.068 nan 8.270 nan 0.000 0.431 43 N N 0.620 119.256 118.700 -0.108 0.000 2.585 43 N HA -0.049 4.691 4.740 0.000 0.000 0.188 43 N C -0.337 175.179 175.510 0.012 0.000 1.102 43 N CA 0.631 53.681 53.050 -0.000 0.000 0.920 43 N CB 0.102 38.678 38.487 0.148 0.000 0.963 43 N HN 0.001 nan 8.380 nan 0.000 0.447 44 S N -0.180 115.476 115.700 -0.074 0.000 2.430 44 S HA 0.632 5.102 4.470 0.000 0.000 0.289 44 S C 0.734 175.318 174.600 -0.027 0.000 1.143 44 S CA -0.706 57.471 58.200 -0.038 0.000 1.067 44 S CB 1.531 64.672 63.200 -0.099 0.000 0.964 44 S HN 0.373 nan 8.310 nan 0.000 0.485 45 G N 2.032 110.832 108.800 0.001 0.000 3.247 45 G HA2 0.595 4.555 3.960 0.000 0.000 0.199 45 G HA3 0.595 4.555 3.960 0.000 0.000 0.199 45 G C -0.586 174.317 174.900 0.004 0.000 1.172 45 G CA -0.915 44.184 45.100 -0.002 0.000 0.844 45 G HN 0.610 nan 8.290 nan 0.000 0.619 46 I N 1.910 122.483 120.570 0.004 0.000 2.618 46 I HA 0.358 4.528 4.170 0.000 0.000 0.284 46 I C 1.316 177.439 176.117 0.010 0.000 1.146 46 I CA 1.513 62.816 61.300 0.005 0.000 1.425 46 I CB 0.069 38.072 38.000 0.004 0.000 1.383 46 I HN 1.115 nan 8.210 nan 0.000 0.562 47 G N 5.381 114.187 108.800 0.010 0.000 2.542 47 G HA2 -0.311 3.649 3.960 0.000 0.000 0.235 47 G HA3 -0.311 3.649 3.960 0.000 0.000 0.235 47 G C -0.207 174.704 174.900 0.018 0.000 1.286 47 G CA -0.189 44.919 45.100 0.012 0.000 0.904 47 G HN 0.818 nan 8.290 nan 0.000 0.577 48 N N 1.030 119.741 118.700 0.019 0.000 2.492 48 N HA 0.347 5.087 4.740 0.000 0.000 0.262 48 N C 0.486 176.020 175.510 0.039 0.000 1.202 48 N CA 0.560 53.625 53.050 0.025 0.000 0.926 48 N CB 0.526 39.023 38.487 0.017 0.000 1.078 48 N HN 0.411 nan 8.380 nan 0.000 0.454 49 D N 2.552 122.987 120.400 0.059 0.000 2.368 49 D HA 0.189 4.829 4.640 0.000 0.000 0.218 49 D C 1.336 177.697 176.300 0.101 0.000 1.112 49 D CA 0.545 54.610 54.000 0.109 0.000 0.834 49 D CB -0.192 40.704 40.800 0.160 0.000 0.953 49 D HN 0.755 nan 8.370 nan 0.000 0.505 50 G N 3.003 111.820 108.800 0.029 0.000 2.601 50 G HA2 -0.462 3.498 3.960 0.000 0.000 0.306 50 G HA3 -0.462 3.498 3.960 0.000 0.000 0.306 50 G C 1.196 176.037 174.900 -0.098 0.000 1.172 50 G CA 0.796 45.877 45.100 -0.032 0.000 0.966 50 G HN 0.414 nan 8.290 nan 0.000 0.542 51 K N 0.423 120.673 120.400 -0.250 0.000 2.148 51 K HA 0.224 4.544 4.320 0.000 0.000 0.204 51 K C 2.274 178.649 176.600 -0.376 0.000 1.050 51 K CA 2.091 58.152 56.287 -0.377 0.000 0.942 51 K CB -0.288 31.877 32.500 -0.559 0.000 0.724 51 K HN 0.464 nan 8.250 nan 0.000 0.446 52 F N 1.572 121.507 119.950 -0.025 0.000 2.802 52 F HA 0.096 4.623 4.527 -0.000 0.000 0.300 52 F C 1.569 177.355 175.800 -0.024 0.000 1.168 52 F CA 0.029 58.009 58.000 -0.032 0.000 1.433 52 F CB 0.332 39.303 39.000 -0.048 0.000 1.115 52 F HN -0.010 nan 8.300 nan 0.000 0.582 53 S N -0.730 115.021 115.700 0.086 0.000 2.575 53 S HA 0.087 4.557 4.470 0.000 0.000 0.215 53 S C 0.692 175.307 174.600 0.025 0.000 0.966 53 S CA -0.110 58.123 58.200 0.054 0.000 0.911 53 S CB -0.081 63.140 63.200 0.036 0.000 0.780 53 S HN 0.179 nan 8.310 nan 0.000 0.514 54 K N 1.600 122.006 120.400 0.010 0.000 2.098 54 K HA 0.466 4.786 4.320 0.000 0.000 0.257 54 K C -0.250 176.358 176.600 0.012 0.000 0.999 54 K CA -0.516 55.770 56.287 -0.002 0.000 0.924 54 K CB 1.230 33.714 32.500 -0.026 0.000 1.028 54 K HN 0.055 nan 8.250 nan 0.000 0.466 55 V N -0.781 119.138 119.914 0.007 0.000 2.715 55 V HA 0.467 4.587 4.120 0.000 0.000 0.310 55 V C -2.388 173.711 176.094 0.007 0.000 1.054 55 V CA -2.321 59.986 62.300 0.011 0.000 0.928 55 V CB 0.759 32.587 31.823 0.009 0.000 1.007 55 V HN 0.618 nan 8.190 nan 0.000 0.437 56 P HA 0.331 nan 4.420 nan 0.000 0.265 56 P C 0.634 177.937 177.300 0.005 0.000 1.193 56 P CA 0.629 63.734 63.100 0.008 0.000 0.765 56 P CB 0.404 32.110 31.700 0.010 0.000 0.823 57 G N 1.529 110.331 108.800 0.003 0.000 2.529 57 G HA2 0.396 4.356 3.960 0.000 0.000 0.277 57 G HA3 0.396 4.356 3.960 0.000 0.000 0.277 57 G C 0.614 175.516 174.900 0.002 0.000 1.383 57 G CA -0.128 44.974 45.100 0.002 0.000 1.050 57 G HN 0.624 nan 8.290 nan 0.000 0.526 58 G N -1.667 107.134 108.800 0.001 0.000 2.546 58 G HA2 0.472 4.432 3.960 0.000 0.000 0.239 58 G HA3 0.472 4.432 3.960 0.000 0.000 0.239 58 G C -0.817 174.083 174.900 0.001 0.000 1.476 58 G CA -0.253 44.848 45.100 0.001 0.000 1.064 58 G HN 0.484 nan 8.290 nan 0.000 0.561 59 D N -1.286 119.114 120.400 -0.000 0.000 2.477 59 D HA 0.495 5.135 4.640 0.000 0.000 0.234 59 D C -0.639 175.660 176.300 -0.001 0.000 1.048 59 D CA -0.563 53.436 54.000 -0.001 0.000 0.959 59 D CB 2.264 43.062 40.800 -0.003 0.000 1.408 59 D HN 0.117 nan 8.370 nan 0.000 0.496 60 K N 1.364 121.763 120.400 -0.002 0.000 2.143 60 K HA 0.347 4.667 4.320 0.000 0.000 0.272 60 K C -1.496 175.102 176.600 -0.002 0.000 1.001 60 K CA -1.605 54.681 56.287 -0.001 0.000 0.915 60 K CB 0.964 33.463 32.500 -0.001 0.000 1.047 60 K HN 0.034 nan 8.250 nan 0.000 0.458 61 P HA -0.119 nan 4.420 nan 0.000 0.218 61 P C -0.524 176.774 177.300 -0.004 0.000 1.146 61 P CA 1.103 64.202 63.100 -0.001 0.000 0.813 61 P CB 0.322 32.023 31.700 0.002 0.000 0.778 62 T N 0.716 115.267 114.554 -0.005 0.000 2.971 62 T HA 0.278 4.628 4.350 0.000 0.000 0.304 62 T C -0.336 174.353 174.700 -0.018 0.000 1.038 62 T CA -0.811 61.282 62.100 -0.011 0.000 1.007 62 T CB 2.216 71.082 68.868 -0.003 0.000 1.055 62 T HN -0.155 nan 8.240 nan 0.000 0.451 63 K N 2.250 122.630 120.400 -0.033 0.000 2.087 63 K HA 0.496 4.816 4.320 0.000 0.000 0.255 63 K C 0.265 176.820 176.600 -0.075 0.000 0.988 63 K CA -0.689 55.572 56.287 -0.045 0.000 0.915 63 K CB 1.636 34.107 32.500 -0.048 0.000 1.043 63 K HN 0.457 nan 8.250 nan 0.000 0.457 64 K N 0.471 120.824 120.400 -0.079 0.000 2.117 64 K HA 0.156 4.476 4.320 0.000 0.000 0.240 64 K C 0.026 176.496 176.600 -0.216 0.000 1.031 64 K CA -0.204 56.007 56.287 -0.128 0.000 0.909 64 K CB 0.511 32.970 32.500 -0.068 0.000 1.097 64 K HN 0.345 nan 8.250 nan 0.000 0.492 65 T N 1.423 115.756 114.554 -0.369 0.000 2.761 65 T HA 0.024 4.374 4.350 0.000 0.000 0.296 65 T C -0.618 173.942 174.700 -0.234 0.000 0.934 65 T CA 0.136 61.948 62.100 -0.480 0.000 1.091 65 T CB 0.190 68.383 68.868 -1.124 0.000 0.896 65 T HN 0.361 nan 8.240 nan 0.000 0.515 66 D N 4.777 125.084 120.400 -0.155 0.000 2.551 66 D HA 0.339 4.979 4.640 0.000 0.000 0.294 66 D C -0.280 175.995 176.300 -0.042 0.000 1.201 66 D CA -0.298 53.665 54.000 -0.063 0.000 0.941 66 D CB -0.172 40.601 40.800 -0.046 0.000 0.995 66 D HN 0.387 nan 8.370 nan 0.000 0.502 67 L N 0.618 121.823 121.223 -0.030 0.000 2.365 67 L HA 0.567 4.907 4.340 0.000 0.000 0.267 67 L C 0.514 177.342 176.870 -0.070 0.000 1.033 67 L CA -0.972 53.821 54.840 -0.078 0.000 0.802 67 L CB 1.527 43.473 42.059 -0.188 0.000 1.267 67 L HN -0.150 nan 8.230 nan 0.000 0.457 68 K N 0.709 120.991 120.400 -0.197 0.000 2.463 68 K HA 0.399 4.719 4.320 0.000 0.000 0.255 68 K C -1.803 174.622 176.600 -0.293 0.000 0.942 68 K CA -0.581 55.631 56.287 -0.124 0.000 0.814 68 K CB 1.629 34.081 32.500 -0.080 0.000 1.122 68 K HN 0.289 nan 8.250 nan 0.000 0.425 69 Y N 2.775 122.980 120.300 -0.159 0.000 2.595 69 Y HA 0.253 4.803 4.550 0.000 0.000 0.336 69 Y C 0.340 176.164 175.900 -0.127 0.000 0.996 69 Y CA -0.717 57.251 58.100 -0.219 0.000 1.260 69 Y CB 0.640 38.747 38.460 -0.588 0.000 1.108 69 Y HN 0.154 nan 8.280 nan 0.000 0.509 70 R N 1.842 122.340 120.500 -0.003 0.000 2.298 70 R HA 0.212 4.552 4.340 0.000 0.000 0.310 70 R C -0.236 175.967 176.300 -0.162 0.000 1.068 70 R CA -0.381 55.692 56.100 -0.045 0.000 0.957 70 R CB 1.103 31.353 30.300 -0.083 0.000 1.003 70 R HN 0.695 nan 8.270 nan 0.000 0.454 71 C N 2.578 121.724 119.300 -0.258 0.000 2.601 71 C HA 0.281 4.741 4.460 0.000 0.000 0.409 71 C C 2.073 176.867 174.990 -0.328 0.000 1.293 71 C CA -0.198 58.469 59.018 -0.584 0.000 2.101 71 C CB 0.115 27.627 27.740 -0.380 0.000 2.639 71 C HN 0.965 nan 8.230 nan 0.000 0.592 72 G N 2.354 110.958 108.800 -0.326 0.000 2.421 72 G HA2 -0.082 3.878 3.960 0.000 0.000 0.217 72 G HA3 -0.082 3.878 3.960 0.000 0.000 0.217 72 G C 1.411 176.242 174.900 -0.115 0.000 1.143 72 G CA 0.931 45.930 45.100 -0.167 0.000 0.784 72 G HN 0.895 nan 8.290 nan 0.000 0.541 73 E N -0.467 119.665 120.200 -0.114 0.000 2.083 73 E HA -0.068 4.282 4.350 0.000 0.000 0.193 73 E C 2.685 179.244 176.600 -0.069 0.000 0.950 73 E CA 0.828 57.185 56.400 -0.072 0.000 0.849 73 E CB -0.106 29.564 29.700 -0.049 0.000 0.827 73 E HN 0.397 nan 8.360 nan 0.000 0.465 74 C N -0.254 119.002 119.300 -0.072 0.000 2.432 74 C HA 0.331 4.791 4.460 0.000 0.000 0.282 74 C C 1.860 176.804 174.990 -0.077 0.000 1.388 74 C CA 0.443 59.422 59.018 -0.064 0.000 1.777 74 C CB -1.042 26.667 27.740 -0.052 0.000 1.882 74 C HN 0.670 nan 8.230 nan 0.000 0.520 75 G N 0.508 109.253 108.800 -0.092 0.000 2.148 75 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 75 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 75 G C -0.114 174.733 174.900 -0.088 0.000 0.981 75 G CA 0.472 45.518 45.100 -0.089 0.000 0.670 75 G HN 0.751 nan 8.290 nan 0.000 0.528 76 K N 0.285 120.628 120.400 -0.096 0.000 2.130 76 K HA 0.734 5.054 4.320 0.000 0.000 0.268 76 K C 0.442 177.050 176.600 0.012 0.000 0.983 76 K CA 0.036 56.250 56.287 -0.121 0.000 0.893 76 K CB 1.797 34.090 32.500 -0.346 0.000 1.066 76 K HN 0.422 nan 8.250 nan 0.000 0.450 77 A N 2.412 125.262 122.820 0.050 0.000 2.281 77 A HA 0.488 4.808 4.320 0.000 0.000 0.329 77 A C -0.751 177.037 177.584 0.339 0.000 1.122 77 A CA -0.559 51.568 52.037 0.150 0.000 0.850 77 A CB 0.570 19.607 19.000 0.061 0.000 1.207 77 A HN 0.956 nan 8.150 nan 0.000 0.495 78 H N -0.658 118.577 119.070 0.275 0.000 2.946 78 H HA 0.737 5.293 4.556 0.000 0.000 0.365 78 H C -2.021 173.456 175.328 0.249 0.000 1.197 78 H CA -1.005 55.185 56.048 0.237 0.000 1.131 78 H CB 1.014 30.854 29.762 0.130 0.000 1.849 78 H HN 0.493 nan 8.280 nan 0.000 0.555 79 L N 1.643 123.060 121.223 0.324 0.000 2.334 79 L HA 0.601 4.941 4.340 0.000 0.000 0.276 79 L C 0.171 177.194 176.870 0.256 0.000 1.014 79 L CA -0.773 54.227 54.840 0.266 0.000 0.815 79 L CB 2.090 44.260 42.059 0.185 0.000 1.268 79 L HN 0.510 nan 8.230 nan 0.000 0.428 80 R N 0.676 121.317 120.500 0.234 0.000 2.854 80 R HA 0.339 4.679 4.340 0.000 0.000 0.271 80 R C -0.854 175.557 176.300 0.184 0.000 0.996 80 R CA -0.976 55.213 56.100 0.150 0.000 0.961 80 R CB 2.300 32.597 30.300 -0.006 0.000 1.182 80 R HN 0.542 nan 8.270 nan 0.000 0.479 81 E N 0.655 120.948 120.200 0.156 0.000 2.376 81 E HA 0.099 4.449 4.350 0.000 0.000 0.266 81 E C -0.274 176.469 176.600 0.238 0.000 1.009 81 E CA -0.104 56.390 56.400 0.157 0.000 0.902 81 E CB 0.806 30.582 29.700 0.128 0.000 0.972 81 E HN 0.703 nan 8.360 nan 0.000 0.439 82 G N 3.652 112.552 108.800 0.167 0.000 2.528 82 G HA2 0.382 4.342 3.960 0.000 0.000 0.289 82 G HA3 0.382 4.342 3.960 0.000 0.000 0.289 82 G C -1.283 173.742 174.900 0.208 0.000 1.192 82 G CA -0.651 44.511 45.100 0.103 0.000 0.921 82 G HN 0.689 nan 8.290 nan 0.000 0.512 83 W N -0.769 120.557 121.300 0.044 0.000 2.950 83 W HA 0.712 5.372 4.660 -0.000 0.000 0.340 83 W C -0.215 176.313 176.519 0.015 0.000 1.139 83 W CA -1.603 55.757 57.345 0.025 0.000 1.188 83 W CB 1.174 30.645 29.460 0.018 0.000 1.426 83 W HN 0.406 nan 8.180 nan 0.000 0.531 84 R N 2.153 122.731 120.500 0.131 0.000 2.421 84 R HA 0.470 4.810 4.340 0.000 0.000 0.305 84 R C -0.482 175.852 176.300 0.056 0.000 1.039 84 R CA 0.325 56.448 56.100 0.039 0.000 1.003 84 R CB 0.389 30.728 30.300 0.065 0.000 0.959 84 R HN 0.614 nan 8.270 nan 0.000 0.427 85 A N 1.907 124.692 122.820 -0.057 0.000 2.429 85 A HA 0.435 4.755 4.320 0.000 0.000 0.289 85 A C 0.800 178.354 177.584 -0.050 0.000 1.043 85 A CA -0.551 51.466 52.037 -0.034 0.000 0.722 85 A CB 1.674 20.606 19.000 -0.113 0.000 1.243 85 A HN 0.782 nan 8.150 nan 0.000 0.415 86 G N 0.797 109.587 108.800 -0.017 0.000 2.422 86 G HA2 0.109 4.069 3.960 0.000 0.000 0.218 86 G HA3 0.109 4.069 3.960 0.000 0.000 0.218 86 G C 0.790 175.669 174.900 -0.035 0.000 1.146 86 G CA 0.951 46.038 45.100 -0.022 0.000 0.769 86 G HN 0.767 nan 8.290 nan 0.000 0.547 87 R N -1.149 119.327 120.500 -0.041 0.000 2.566 87 R HA 0.470 4.810 4.340 0.000 0.000 0.271 87 R C -2.316 173.934 176.300 -0.083 0.000 1.071 87 R CA -0.782 55.285 56.100 -0.055 0.000 0.915 87 R CB 1.601 31.879 30.300 -0.037 0.000 1.228 87 R HN 0.098 nan 8.270 nan 0.000 0.449 88 L N 3.355 124.499 121.223 -0.131 0.000 2.342 88 L HA 0.472 4.812 4.340 0.000 0.000 0.276 88 L C -0.960 175.722 176.870 -0.314 0.000 0.997 88 L CA -0.030 54.671 54.840 -0.231 0.000 0.838 88 L CB 1.655 43.533 42.059 -0.300 0.000 1.224 88 L HN 0.610 nan 8.230 nan 0.000 0.416 89 E N 3.805 123.826 120.200 -0.298 0.000 2.202 89 E HA 0.449 4.799 4.350 0.000 0.000 0.272 89 E C -1.347 175.035 176.600 -0.363 0.000 0.951 89 E CA -0.616 55.645 56.400 -0.232 0.000 0.813 89 E CB 1.799 31.453 29.700 -0.078 0.000 1.151 89 E HN 0.377 nan 8.360 nan 0.000 0.398 90 F N 1.070 121.033 119.950 0.022 0.000 2.425 90 F HA 0.247 4.774 4.527 -0.000 0.000 0.331 90 F C 0.523 176.342 175.800 0.032 0.000 1.085 90 F CA -0.659 57.360 58.000 0.031 0.000 1.028 90 F CB 1.306 40.321 39.000 0.026 0.000 1.177 90 F HN 0.155 nan 8.300 nan 0.000 0.487 91 Q N 3.045 122.994 119.800 0.248 0.000 2.400 91 Q HA 0.328 4.668 4.340 0.000 0.000 0.255 91 Q C -0.630 175.458 176.000 0.147 0.000 1.008 91 Q CA -0.494 55.400 55.803 0.151 0.000 0.841 91 Q CB 1.437 30.238 28.738 0.104 0.000 1.220 91 Q HN 0.701 nan 8.270 nan 0.000 0.474 92 E N 0.000 120.267 120.200 0.112 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.447 56.400 0.079 0.000 0.976 92 E CB 0.000 29.741 29.700 0.068 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440