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 3hz4_1_B DATA FIRST_RESID 5 DATA SEQUENCE SIIEFEDXTW SQQVEDSKKP VVVXFYSPAC PYCKAXEPYF EEYAKEYGSS DATA SEQUENCE AVFGRINIAT NPWTAEKYGV QGTPTFKFFC HGRPVWEQVG QIYPSILKNA DATA SEQUENCE VRDXLQHGEE CIRKSTPVGQ 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.567 174.600 -0.055 0.000 1.055 5 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 5 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 6 I N 0.124 120.666 120.570 -0.046 0.000 2.525 6 I HA 0.728 4.899 4.170 0.001 0.000 0.301 6 I C -0.612 175.456 176.117 -0.082 0.000 0.992 6 I CA -1.293 59.999 61.300 -0.013 0.000 1.162 6 I CB 1.130 39.169 38.000 0.066 0.000 1.332 6 I HN 0.675 nan 8.210 nan 0.000 0.458 7 I N 3.169 123.622 120.570 -0.195 0.000 2.385 7 I HA 0.296 4.467 4.170 0.001 0.000 0.294 7 I C -0.047 175.738 176.117 -0.553 0.000 0.988 7 I CA -0.448 60.640 61.300 -0.353 0.000 1.265 7 I CB 1.554 39.308 38.000 -0.410 0.000 1.388 7 I HN 0.690 nan 8.210 nan 0.000 0.480 8 E N 5.208 125.230 120.200 -0.297 0.000 2.223 8 E HA 0.319 4.670 4.350 0.001 0.000 0.282 8 E C -1.253 175.257 176.600 -0.151 0.000 1.046 8 E CA -0.041 56.251 56.400 -0.180 0.000 0.857 8 E CB 0.427 30.120 29.700 -0.011 0.000 1.055 8 E HN 0.150 nan 8.360 nan 0.000 0.409 9 F N 2.467 122.483 119.950 0.110 0.000 2.450 9 F HA 0.504 5.032 4.527 0.002 0.000 0.328 9 F C 0.652 176.553 175.800 0.168 0.000 1.068 9 F CA -0.697 57.373 58.000 0.116 0.000 1.007 9 F CB 1.098 40.166 39.000 0.114 0.000 1.251 9 F HN 0.362 nan 8.300 nan 0.000 0.492 10 E N -0.149 120.303 120.200 0.421 0.000 2.408 10 E HA 0.224 4.575 4.350 0.001 0.000 0.275 10 E C -1.361 175.422 176.600 0.306 0.000 0.935 10 E CA -0.933 55.637 56.400 0.284 0.000 0.775 10 E CB 2.006 31.820 29.700 0.191 0.000 1.277 10 E HN 0.370 nan 8.360 nan 0.000 0.455 14 W N 3.427 124.707 121.300 -0.032 0.000 2.308 14 W HA -0.252 4.409 4.660 0.001 0.000 0.301 14 W C 2.134 178.567 176.519 -0.144 0.000 1.220 14 W CA 2.430 59.707 57.345 -0.113 0.000 1.240 14 W CB -0.495 28.934 29.460 -0.052 0.000 1.142 14 W HN 0.558 nan 8.180 nan 0.000 0.521 15 S N 0.100 115.867 115.700 0.112 0.000 2.419 15 S HA -0.224 4.247 4.470 0.001 0.000 0.233 15 S C 1.637 176.183 174.600 -0.090 0.000 1.016 15 S CA 1.324 59.541 58.200 0.027 0.000 0.974 15 S CB -0.367 62.872 63.200 0.065 0.000 0.786 15 S HN 0.282 nan 8.310 nan 0.000 0.492 16 Q N 1.100 120.842 119.800 -0.096 0.000 2.200 16 Q HA 0.176 4.517 4.340 0.001 0.000 0.197 16 Q C 2.415 178.309 176.000 -0.177 0.000 0.953 16 Q CA 1.199 56.943 55.803 -0.098 0.000 0.851 16 Q CB -0.666 28.048 28.738 -0.040 0.000 0.938 16 Q HN 0.745 nan 8.270 nan 0.000 0.488 17 Q N -0.184 119.469 119.800 -0.245 0.000 2.172 17 Q HA -0.023 4.317 4.340 0.001 0.000 0.200 17 Q C 1.961 177.554 176.000 -0.679 0.000 0.964 17 Q CA 1.156 56.764 55.803 -0.325 0.000 0.855 17 Q CB 0.435 29.043 28.738 -0.217 0.000 0.918 17 Q HN 0.097 nan 8.270 nan 0.000 0.444 18 V N 0.071 119.399 119.914 -0.976 0.000 2.735 18 V HA -0.077 4.044 4.120 0.001 0.000 0.234 18 V C 1.638 177.329 176.094 -0.671 0.000 1.121 18 V CA 0.949 62.533 62.300 -1.193 0.000 1.160 18 V CB -0.095 30.366 31.823 -2.269 0.000 0.908 18 V HN 0.191 nan 8.190 nan 0.000 0.495 19 E N 0.322 120.217 120.200 -0.509 0.000 2.152 19 E HA -0.211 4.139 4.350 0.001 0.000 0.192 19 E C 1.207 177.748 176.600 -0.098 0.000 0.983 19 E CA 1.378 57.658 56.400 -0.200 0.000 0.818 19 E CB -0.037 29.644 29.700 -0.032 0.000 0.758 19 E HN 0.481 nan 8.360 nan 0.000 0.467 20 D N 0.500 120.827 120.400 -0.123 0.000 2.328 20 D HA -0.002 4.638 4.640 0.001 0.000 0.226 20 D C 0.000 176.258 176.300 -0.071 0.000 1.066 20 D CA 0.014 53.974 54.000 -0.066 0.000 0.861 20 D CB 0.258 41.027 40.800 -0.053 0.000 0.912 20 D HN -0.101 nan 8.370 nan 0.000 0.521 21 S N 0.054 115.683 115.700 -0.119 0.000 2.549 21 S HA 0.037 4.508 4.470 0.001 0.000 0.279 21 S C 1.155 175.734 174.600 -0.035 0.000 1.321 21 S CA -0.435 57.708 58.200 -0.096 0.000 1.054 21 S CB 1.226 64.332 63.200 -0.157 0.000 0.899 21 S HN 0.183 nan 8.310 nan 0.000 0.497 22 K N 3.446 123.837 120.400 -0.015 0.000 2.098 22 K HA 0.082 4.403 4.320 0.001 0.000 0.203 22 K C 0.366 176.977 176.600 0.018 0.000 1.051 22 K CA 0.668 56.963 56.287 0.013 0.000 0.957 22 K CB -0.087 32.419 32.500 0.009 0.000 0.738 22 K HN 0.544 nan 8.250 nan 0.000 0.447 23 K N 2.205 122.605 120.400 -0.001 0.000 2.355 23 K HA 0.097 4.418 4.320 0.001 0.000 0.270 23 K C -2.399 174.171 176.600 -0.052 0.000 1.003 23 K CA -1.799 54.484 56.287 -0.007 0.000 0.957 23 K CB 0.809 33.309 32.500 -0.001 0.000 0.939 23 K HN 0.112 nan 8.250 nan 0.000 0.482 24 P HA 0.010 nan 4.420 nan 0.000 0.270 24 P C -0.937 176.149 177.300 -0.357 0.000 1.223 24 P CA -0.216 62.746 63.100 -0.230 0.000 0.785 24 P CB 0.670 32.230 31.700 -0.233 0.000 0.923 25 V N 1.975 121.611 119.914 -0.463 0.000 2.531 25 V HA 0.317 4.438 4.120 0.001 0.000 0.301 25 V C 0.089 175.982 176.094 -0.335 0.000 1.034 25 V CA -0.842 61.257 62.300 -0.335 0.000 0.865 25 V CB 2.098 33.749 31.823 -0.286 0.000 0.995 25 V HN 0.432 nan 8.190 nan 0.000 0.424 26 V N 6.710 126.455 119.914 -0.282 0.000 2.384 26 V HA 0.770 4.890 4.120 0.001 0.000 0.287 26 V C -0.464 175.893 176.094 0.438 0.000 1.020 26 V CA 0.063 62.376 62.300 0.023 0.000 0.850 26 V CB 1.689 33.476 31.823 -0.059 0.000 0.987 26 V HN 0.651 nan 8.190 nan 0.000 0.436 30 Y N 0.476 120.787 120.300 0.017 0.000 2.634 30 Y HA 0.874 5.425 4.550 0.001 0.000 0.340 30 Y C -0.982 174.929 175.900 0.017 0.000 1.058 30 Y CA -1.387 56.706 58.100 -0.013 0.000 1.081 30 Y CB 2.069 40.500 38.460 -0.047 0.000 1.295 30 Y HN 0.426 nan 8.280 nan 0.000 0.487 31 S N 0.965 116.721 115.700 0.095 0.000 2.526 31 S HA 0.505 4.976 4.470 0.001 0.000 0.293 31 S C -2.376 172.332 174.600 0.180 0.000 1.092 31 S CA -1.831 56.370 58.200 0.001 0.000 0.980 31 S CB 1.551 64.750 63.200 -0.002 0.000 1.048 31 S HN 0.580 nan 8.310 nan 0.000 0.483 32 P HA 0.113 nan 4.420 nan 0.000 0.225 32 P C 0.533 177.883 177.300 0.083 0.000 1.148 32 P CA 0.694 63.898 63.100 0.173 0.000 0.779 32 P CB 0.061 31.842 31.700 0.135 0.000 0.780 33 A N -1.532 121.317 122.820 0.049 0.000 2.370 33 A HA 0.170 4.490 4.320 0.001 0.000 0.238 33 A C 0.445 178.029 177.584 -0.000 0.000 1.289 33 A CA -0.140 51.907 52.037 0.016 0.000 0.885 33 A CB -1.051 17.953 19.000 0.006 0.000 0.961 33 A HN 0.322 nan 8.150 nan 0.000 0.499 34 C N 0.881 120.192 119.300 0.019 0.000 2.298 34 C HA 0.637 5.098 4.460 0.001 0.000 0.323 34 C C -1.353 173.583 174.990 -0.089 0.000 1.284 34 C CA -1.944 57.066 59.018 -0.013 0.000 1.577 34 C CB 1.083 28.869 27.740 0.077 0.000 2.249 34 C HN 0.381 nan 8.230 nan 0.000 0.497 35 P HA -0.056 nan 4.420 nan 0.000 0.223 35 P C 0.623 177.755 177.300 -0.280 0.000 1.151 35 P CA 1.369 64.267 63.100 -0.337 0.000 0.787 35 P CB -0.011 31.389 31.700 -0.501 0.000 0.788 36 Y N -0.685 119.661 120.300 0.077 0.000 2.286 36 Y HA -0.059 4.491 4.550 0.001 0.000 0.293 36 Y C 2.787 178.761 175.900 0.122 0.000 1.124 36 Y CA 0.118 58.278 58.100 0.100 0.000 1.178 36 Y CB -1.724 36.790 38.460 0.089 0.000 1.010 36 Y HN 0.005 nan 8.280 nan 0.000 0.536 37 C N 0.292 119.719 119.300 0.211 0.000 2.429 37 C HA -0.167 4.294 4.460 0.001 0.000 0.277 37 C C 2.794 177.851 174.990 0.112 0.000 1.262 37 C CA 1.040 60.151 59.018 0.157 0.000 1.733 37 C CB -0.735 27.090 27.740 0.142 0.000 2.010 37 C HN 0.477 nan 8.230 nan 0.000 0.483 38 K N 1.101 121.538 120.400 0.062 0.000 2.026 38 K HA -0.070 4.251 4.320 0.001 0.000 0.208 38 K C 1.241 177.870 176.600 0.050 0.000 1.048 38 K CA 1.338 57.640 56.287 0.024 0.000 0.929 38 K CB -0.308 32.186 32.500 -0.010 0.000 0.713 38 K HN 0.474 nan 8.250 nan 0.000 0.439 42 P HA -0.109 nan 4.420 nan 0.000 0.216 42 P C 1.348 178.374 177.300 -0.455 0.000 1.150 42 P CA 1.364 64.237 63.100 -0.377 0.000 0.837 42 P CB -0.140 31.228 31.700 -0.552 0.000 0.786 43 Y N -1.448 118.717 120.300 -0.226 0.000 2.184 43 Y HA -0.073 4.477 4.550 0.001 0.000 0.290 43 Y C 2.550 177.997 175.900 -0.754 0.000 1.129 43 Y CA 0.583 58.341 58.100 -0.571 0.000 1.144 43 Y CB -1.715 36.494 38.460 -0.418 0.000 0.995 43 Y HN -0.153 nan 8.280 nan 0.000 0.513 44 F N 1.299 121.123 119.950 -0.209 0.000 2.126 44 F HA -0.250 4.278 4.527 0.001 0.000 0.299 44 F C 2.446 178.175 175.800 -0.119 0.000 1.096 44 F CA 2.117 60.099 58.000 -0.029 0.000 1.255 44 F CB -0.376 38.764 39.000 0.233 0.000 0.997 44 F HN 0.189 nan 8.300 nan 0.000 0.479 45 E N -0.211 119.896 120.200 -0.155 0.000 2.106 45 E HA -0.275 4.076 4.350 0.001 0.000 0.192 45 E C 2.127 178.516 176.600 -0.352 0.000 0.984 45 E CA 1.242 57.491 56.400 -0.251 0.000 0.806 45 E CB -0.233 29.379 29.700 -0.146 0.000 0.750 45 E HN 0.465 nan 8.360 nan 0.000 0.458 46 E N 0.031 120.006 120.200 -0.376 0.000 2.051 46 E HA -0.213 4.138 4.350 0.001 0.000 0.192 46 E C 1.712 178.121 176.600 -0.319 0.000 0.991 46 E CA 1.640 57.839 56.400 -0.335 0.000 0.799 46 E CB -0.474 29.044 29.700 -0.303 0.000 0.748 46 E HN 0.403 nan 8.360 nan 0.000 0.449 47 Y N 0.258 120.348 120.300 -0.350 0.000 2.274 47 Y HA 0.036 4.587 4.550 0.001 0.000 0.290 47 Y C 2.363 177.665 175.900 -0.997 0.000 1.145 47 Y CA 0.698 58.514 58.100 -0.474 0.000 1.203 47 Y CB -1.441 36.934 38.460 -0.142 0.000 0.984 47 Y HN 0.181 nan 8.280 nan 0.000 0.533 48 A N 0.150 122.291 122.820 -1.133 0.000 1.930 48 A HA -0.183 4.138 4.320 0.001 0.000 0.217 48 A C 2.382 179.504 177.584 -0.770 0.000 1.175 48 A CA 1.669 52.766 52.037 -1.567 0.000 0.627 48 A CB -0.550 17.928 19.000 -0.870 0.000 0.815 48 A HN 0.361 nan 8.150 nan 0.000 0.443 49 K N -0.288 119.814 120.400 -0.498 0.000 2.025 49 K HA -0.157 4.164 4.320 0.001 0.000 0.207 49 K C 1.918 178.334 176.600 -0.306 0.000 1.049 49 K CA 1.632 57.732 56.287 -0.312 0.000 0.933 49 K CB -0.154 32.202 32.500 -0.239 0.000 0.714 49 K HN 0.618 nan 8.250 nan 0.000 0.438 50 E N -0.839 119.114 120.200 -0.412 0.000 2.110 50 E HA -0.177 4.174 4.350 0.001 0.000 0.193 50 E C 0.639 176.969 176.600 -0.450 0.000 0.988 50 E CA 1.227 57.317 56.400 -0.516 0.000 0.804 50 E CB 0.070 29.266 29.700 -0.840 0.000 0.745 50 E HN 0.345 nan 8.360 nan 0.000 0.458 51 Y N -0.821 119.409 120.300 -0.117 0.000 2.696 51 Y HA 0.332 4.882 4.550 0.002 0.000 0.260 51 Y C 1.717 177.715 175.900 0.163 0.000 1.165 51 Y CA -0.333 57.803 58.100 0.060 0.000 1.189 51 Y CB 0.113 38.710 38.460 0.228 0.000 1.180 51 Y HN -0.009 nan 8.280 nan 0.000 0.538 52 G N 0.523 109.395 108.800 0.119 0.000 2.550 52 G HA2 -0.354 3.606 3.960 0.001 0.000 0.222 52 G HA3 -0.354 3.606 3.960 0.001 0.000 0.222 52 G C 1.685 176.692 174.900 0.179 0.000 1.113 52 G CA 1.779 46.973 45.100 0.156 0.000 0.748 52 G HN 0.479 nan 8.290 nan 0.000 0.585 53 S N -0.354 115.438 115.700 0.154 0.000 2.501 53 S HA 0.124 4.595 4.470 0.001 0.000 0.220 53 S C 2.222 176.896 174.600 0.124 0.000 0.997 53 S CA 0.995 59.263 58.200 0.115 0.000 0.919 53 S CB 0.325 63.576 63.200 0.085 0.000 0.778 53 S HN 0.259 nan 8.310 nan 0.000 0.523 54 S N 1.453 117.259 115.700 0.176 0.000 2.458 54 S HA 0.630 5.101 4.470 0.001 0.000 0.223 54 S C 0.683 175.354 174.600 0.118 0.000 1.019 54 S CA 0.351 58.632 58.200 0.135 0.000 0.937 54 S CB 0.123 63.391 63.200 0.113 0.000 0.788 54 S HN 0.805 nan 8.310 nan 0.000 0.511 55 A N 0.641 123.564 122.820 0.172 0.000 2.604 55 A HA 0.663 4.984 4.320 0.001 0.000 0.295 55 A C -1.076 176.563 177.584 0.091 0.000 1.067 55 A CA -0.583 51.474 52.037 0.034 0.000 0.683 55 A CB 0.997 19.898 19.000 -0.164 0.000 1.281 55 A HN 0.023 nan 8.150 nan 0.000 0.407 56 V N 1.168 121.063 119.914 -0.030 0.000 2.546 56 V HA 0.496 4.617 4.120 0.001 0.000 0.284 56 V C -0.911 175.184 176.094 0.002 0.000 1.050 56 V CA 0.172 62.520 62.300 0.081 0.000 0.981 56 V CB 0.705 32.574 31.823 0.076 0.000 0.990 56 V HN 0.624 nan 8.190 nan 0.000 0.474 57 F N 2.576 122.578 119.950 0.087 0.000 2.467 57 F HA 0.811 5.339 4.527 0.002 0.000 0.336 57 F C 0.654 176.517 175.800 0.104 0.000 1.123 57 F CA -0.231 57.828 58.000 0.098 0.000 0.964 57 F CB 2.135 41.051 39.000 -0.140 0.000 1.136 57 F HN 0.640 nan 8.300 nan 0.000 0.447 58 G N 2.455 111.498 108.800 0.405 0.000 2.687 58 G HA2 0.801 4.762 3.960 0.001 0.000 0.291 58 G HA3 0.801 4.762 3.960 0.001 0.000 0.291 58 G C -1.863 173.132 174.900 0.158 0.000 1.420 58 G CA -1.101 43.927 45.100 -0.120 0.000 0.796 58 G HN 0.714 nan 8.290 nan 0.000 0.485 59 R N -1.436 119.000 120.500 -0.106 0.000 2.710 59 R HA 0.798 5.139 4.340 0.001 0.000 0.270 59 R C -1.941 174.482 176.300 0.205 0.000 1.021 59 R CA -0.970 55.193 56.100 0.106 0.000 0.889 59 R CB 2.018 32.353 30.300 0.059 0.000 1.243 59 R HN 0.709 nan 8.270 nan 0.000 0.464 60 I N 1.804 122.506 120.570 0.220 0.000 2.571 60 I HA 0.311 4.482 4.170 0.001 0.000 0.289 60 I C -1.341 174.597 176.117 -0.298 0.000 1.115 60 I CA -0.880 60.469 61.300 0.083 0.000 1.045 60 I CB 2.249 40.299 38.000 0.083 0.000 1.238 60 I HN 0.774 nan 8.210 nan 0.000 0.424 61 N N 7.497 125.870 118.700 -0.545 0.000 2.431 61 N HA 0.121 4.861 4.740 0.001 0.000 0.265 61 N C 0.938 176.233 175.510 -0.359 0.000 1.184 61 N CA -0.031 52.474 53.050 -0.908 0.000 0.943 61 N CB 0.765 38.894 38.487 -0.597 0.000 1.080 61 N HN 0.724 nan 8.380 nan 0.000 0.477 62 I N 1.416 121.818 120.570 -0.280 0.000 2.928 62 I HA 0.071 4.241 4.170 0.001 0.000 0.266 62 I C 1.485 177.542 176.117 -0.100 0.000 1.234 62 I CA 0.574 61.816 61.300 -0.098 0.000 1.483 62 I CB -0.068 37.929 38.000 -0.006 0.000 1.097 62 I HN 0.382 nan 8.210 nan 0.000 0.455 63 A N 0.631 123.377 122.820 -0.124 0.000 2.066 63 A HA -0.061 4.259 4.320 0.001 0.000 0.218 63 A C 2.265 179.804 177.584 -0.076 0.000 1.157 63 A CA 1.918 53.901 52.037 -0.090 0.000 0.670 63 A CB -0.653 18.301 19.000 -0.076 0.000 0.804 63 A HN 0.465 nan 8.150 nan 0.000 0.453 64 T N -0.766 113.743 114.554 -0.077 0.000 2.985 64 T HA 0.145 4.496 4.350 0.001 0.000 0.254 64 T C 0.254 174.946 174.700 -0.013 0.000 1.021 64 T CA -0.106 61.971 62.100 -0.039 0.000 0.957 64 T CB -0.190 68.657 68.868 -0.034 0.000 1.047 64 T HN 0.392 nan 8.240 nan 0.000 0.511 65 N N 2.195 120.880 118.700 -0.025 0.000 2.813 65 N HA 0.208 4.949 4.740 0.001 0.000 0.282 65 N C -2.336 173.169 175.510 -0.009 0.000 1.748 65 N CA -0.987 52.075 53.050 0.019 0.000 0.860 65 N CB 1.886 40.396 38.487 0.038 0.000 1.204 65 N HN 0.290 nan 8.380 nan 0.000 0.490 66 P HA -0.091 nan 4.420 nan 0.000 0.223 66 P C 1.311 178.491 177.300 -0.200 0.000 1.151 66 P CA 0.728 63.713 63.100 -0.191 0.000 0.787 66 P CB 0.380 31.868 31.700 -0.354 0.000 0.788 67 W N 1.316 122.566 121.300 -0.082 0.000 2.407 67 W HA -0.072 4.589 4.660 0.001 0.000 0.305 67 W C 2.519 178.927 176.519 -0.185 0.000 1.196 67 W CA 2.412 59.687 57.345 -0.116 0.000 1.311 67 W CB -1.441 27.961 29.460 -0.096 0.000 1.135 67 W HN 0.128 nan 8.180 nan 0.000 0.514 68 T N -1.357 113.188 114.554 -0.015 0.000 2.904 68 T HA -0.024 4.327 4.350 0.001 0.000 0.267 68 T C 1.957 176.653 174.700 -0.007 0.000 1.059 68 T CA 1.666 63.634 62.100 -0.219 0.000 1.137 68 T CB -0.290 68.122 68.868 -0.760 0.000 0.879 68 T HN -0.051 nan 8.240 nan 0.000 0.467 69 A N 1.587 124.430 122.820 0.039 0.000 1.908 69 A HA -0.117 4.204 4.320 0.001 0.000 0.218 69 A C 2.352 179.884 177.584 -0.085 0.000 1.181 69 A CA 1.937 53.979 52.037 0.009 0.000 0.627 69 A CB -0.880 18.117 19.000 -0.005 0.000 0.818 69 A HN 0.762 nan 8.150 nan 0.000 0.445 70 E N -0.200 119.936 120.200 -0.106 0.000 2.072 70 E HA -0.212 4.138 4.350 0.001 0.000 0.190 70 E C 2.082 178.598 176.600 -0.141 0.000 0.982 70 E CA 1.324 57.652 56.400 -0.120 0.000 0.803 70 E CB -0.174 29.449 29.700 -0.128 0.000 0.755 70 E HN 0.622 nan 8.360 nan 0.000 0.453 71 K N -0.489 119.786 120.400 -0.208 0.000 2.097 71 K HA -0.168 4.153 4.320 0.001 0.000 0.206 71 K C 0.993 177.267 176.600 -0.543 0.000 1.049 71 K CA 1.437 57.474 56.287 -0.416 0.000 0.933 71 K CB -0.055 32.062 32.500 -0.638 0.000 0.717 71 K HN 0.207 nan 8.250 nan 0.000 0.442 72 Y N -0.390 119.864 120.300 -0.076 0.000 2.507 72 Y HA 0.288 4.839 4.550 0.001 0.000 0.254 72 Y C 0.823 176.624 175.900 -0.164 0.000 1.171 72 Y CA 0.008 58.059 58.100 -0.083 0.000 1.238 72 Y CB 0.883 39.318 38.460 -0.042 0.000 1.148 72 Y HN 0.222 nan 8.280 nan 0.000 0.525 73 G N 1.194 109.947 108.800 -0.078 0.000 2.338 73 G HA2 -0.248 3.713 3.960 0.001 0.000 0.296 73 G HA3 -0.248 3.713 3.960 0.001 0.000 0.296 73 G C -0.343 174.472 174.900 -0.141 0.000 1.040 73 G CA 0.165 45.206 45.100 -0.098 0.000 1.004 73 G HN 0.137 nan 8.290 nan 0.000 0.509 74 V N 0.672 120.469 119.914 -0.195 0.000 2.455 74 V HA 0.297 4.417 4.120 0.001 0.000 0.273 74 V C 1.081 177.084 176.094 -0.152 0.000 1.045 74 V CA 0.382 62.531 62.300 -0.251 0.000 0.976 74 V CB 1.466 33.049 31.823 -0.400 0.000 0.993 74 V HN 0.629 nan 8.190 nan 0.000 0.475 75 Q N 3.348 123.072 119.800 -0.126 0.000 2.164 75 Q HA 0.386 4.727 4.340 0.001 0.000 0.226 75 Q C 0.609 176.570 176.000 -0.065 0.000 0.813 75 Q CA 0.179 55.930 55.803 -0.086 0.000 0.978 75 Q CB 2.025 30.717 28.738 -0.077 0.000 1.149 75 Q HN 0.859 nan 8.270 nan 0.000 0.489 76 G N 0.032 108.790 108.800 -0.069 0.000 2.623 76 G HA2 0.449 4.410 3.960 0.001 0.000 0.290 76 G HA3 0.449 4.410 3.960 0.001 0.000 0.290 76 G C -1.579 173.301 174.900 -0.034 0.000 1.437 76 G CA -0.249 44.828 45.100 -0.038 0.000 0.798 76 G HN -0.164 nan 8.290 nan 0.000 0.488 77 T N 2.161 116.720 114.554 0.009 0.000 2.886 77 T HA 0.717 5.068 4.350 0.001 0.000 0.292 77 T C -2.607 172.136 174.700 0.071 0.000 1.012 77 T CA -0.886 61.232 62.100 0.029 0.000 0.982 77 T CB 2.350 71.252 68.868 0.056 0.000 1.018 77 T HN 0.467 nan 8.240 nan 0.000 0.451 78 P HA 0.407 nan 4.420 nan 0.000 0.278 78 P C -0.966 176.153 177.300 -0.301 0.000 1.238 78 P CA -0.355 62.631 63.100 -0.190 0.000 0.794 78 P CB 0.809 32.305 31.700 -0.339 0.000 0.955 79 T N 2.711 117.068 114.554 -0.329 0.000 2.812 79 T HA 0.520 4.871 4.350 0.001 0.000 0.282 79 T C -0.610 173.906 174.700 -0.308 0.000 0.990 79 T CA -0.053 61.889 62.100 -0.262 0.000 0.960 79 T CB 0.193 68.938 68.868 -0.205 0.000 0.948 79 T HN 0.106 nan 8.240 nan 0.000 0.438 80 F N 2.660 122.657 119.950 0.079 0.000 2.436 80 F HA 0.591 5.118 4.527 0.001 0.000 0.340 80 F C 0.773 176.594 175.800 0.035 0.000 1.113 80 F CA -0.882 57.227 58.000 0.182 0.000 1.022 80 F CB 1.339 40.530 39.000 0.317 0.000 1.128 80 F HN 0.159 nan 8.300 nan 0.000 0.466 81 K N 2.684 123.344 120.400 0.433 0.000 2.435 81 K HA 0.508 4.828 4.320 0.001 0.000 0.251 81 K C -1.782 175.063 176.600 0.409 0.000 0.954 81 K CA -0.925 55.495 56.287 0.221 0.000 0.820 81 K CB 2.976 35.473 32.500 -0.005 0.000 1.292 81 K HN 0.512 nan 8.250 nan 0.000 0.436 82 F N 2.187 122.229 119.950 0.153 0.000 2.482 82 F HA 0.512 5.040 4.527 0.001 0.000 0.331 82 F C -1.298 174.398 175.800 -0.174 0.000 1.115 82 F CA -0.595 57.493 58.000 0.147 0.000 0.955 82 F CB 0.760 39.922 39.000 0.271 0.000 1.136 82 F HN 0.354 nan 8.300 nan 0.000 0.452 83 F N 3.960 123.808 119.950 -0.170 0.000 2.551 83 F HA 0.538 5.066 4.527 0.001 0.000 0.316 83 F C -0.675 174.998 175.800 -0.211 0.000 1.089 83 F CA -0.853 57.078 58.000 -0.115 0.000 0.915 83 F CB 1.805 40.701 39.000 -0.174 0.000 1.186 83 F HN 0.282 nan 8.300 nan 0.000 0.456 84 C N 2.447 121.758 119.300 0.018 0.000 2.356 84 C HA 0.340 4.801 4.460 0.001 0.000 0.324 84 C C -0.344 174.323 174.990 -0.537 0.000 1.167 84 C CA -1.021 57.895 59.018 -0.170 0.000 1.420 84 C CB -1.149 26.487 27.740 -0.174 0.000 2.036 84 C HN 1.068 nan 8.230 nan 0.000 0.435 85 H N 0.639 119.746 119.070 0.060 0.000 2.741 85 H HA -0.167 4.390 4.556 0.001 0.000 0.305 85 H C 1.066 176.436 175.328 0.069 0.000 1.169 85 H CA 0.872 56.942 56.048 0.037 0.000 1.144 85 H CB -1.774 28.012 29.762 0.040 0.000 1.397 85 H HN 1.646 nan 8.280 nan 0.000 0.409 86 G N -1.265 107.569 108.800 0.058 0.000 2.195 86 G HA2 -0.333 3.628 3.960 0.001 0.000 0.246 86 G HA3 -0.333 3.628 3.960 0.001 0.000 0.246 86 G C 0.418 175.526 174.900 0.346 0.000 0.984 86 G CA 0.010 45.198 45.100 0.147 0.000 0.633 86 G HN 0.667 nan 8.290 nan 0.000 0.525 87 R N 1.099 121.718 120.500 0.198 0.000 2.254 87 R HA 0.428 4.768 4.340 0.001 0.000 0.318 87 R C -2.658 173.745 176.300 0.171 0.000 1.031 87 R CA -1.842 54.373 56.100 0.191 0.000 0.905 87 R CB 1.070 31.384 30.300 0.024 0.000 1.050 87 R HN 0.163 nan 8.270 nan 0.000 0.456 88 P HA -0.004 nan 4.420 nan 0.000 0.275 88 P C 0.678 177.944 177.300 -0.057 0.000 1.227 88 P CA -0.099 62.857 63.100 -0.240 0.000 0.781 88 P CB 0.899 32.491 31.700 -0.180 0.000 0.906 89 V N 0.787 120.694 119.914 -0.011 0.000 3.539 89 V HA 0.518 4.638 4.120 0.001 0.000 0.262 89 V C -0.520 175.679 176.094 0.174 0.000 1.381 89 V CA 0.168 62.529 62.300 0.101 0.000 1.060 89 V CB -0.412 31.498 31.823 0.145 0.000 0.842 89 V HN 0.562 nan 8.190 nan 0.000 0.445 90 W N 1.428 122.695 121.300 -0.055 0.000 3.419 90 W HA 0.647 5.308 4.660 0.001 0.000 0.298 90 W C -1.615 174.899 176.519 -0.010 0.000 1.260 90 W CA -0.038 57.289 57.345 -0.030 0.000 1.199 90 W CB 1.098 30.536 29.460 -0.037 0.000 1.349 90 W HN 0.438 nan 8.180 nan 0.000 0.557 91 E N 3.178 122.733 120.200 -1.076 0.000 2.430 91 E HA 0.620 4.970 4.350 0.001 0.000 0.279 91 E C -1.894 173.865 176.600 -1.402 0.000 1.003 91 E CA -1.010 54.639 56.400 -1.251 0.000 0.801 91 E CB 2.473 31.853 29.700 -0.534 0.000 1.313 91 E HN 0.306 nan 8.360 nan 0.000 0.459 92 Q N 1.054 120.291 119.800 -0.938 0.000 2.340 92 Q HA 0.491 4.831 4.340 0.001 0.000 0.276 92 Q C -2.150 173.825 176.000 -0.041 0.000 1.048 92 Q CA -0.734 54.878 55.803 -0.319 0.000 0.832 92 Q CB 2.513 31.264 28.738 0.022 0.000 1.373 92 Q HN 0.504 nan 8.270 nan 0.000 0.409 93 V N 2.794 122.704 119.914 -0.006 0.000 2.513 93 V HA 1.015 5.136 4.120 0.001 0.000 0.299 93 V C 0.312 176.455 176.094 0.082 0.000 1.035 93 V CA 0.329 62.636 62.300 0.010 0.000 0.889 93 V CB 1.190 32.979 31.823 -0.058 0.000 0.988 93 V HN 1.034 nan 8.190 nan 0.000 0.440 94 G N 3.426 112.289 108.800 0.105 0.000 2.570 94 G HA2 -0.050 3.910 3.960 0.001 0.000 0.686 94 G HA3 -0.050 3.910 3.960 0.001 0.000 0.686 94 G C -0.738 174.291 174.900 0.216 0.000 1.257 94 G CA -0.280 44.874 45.100 0.090 0.000 0.846 94 G HN 1.018 nan 8.290 nan 0.000 0.627 95 Q N -0.347 119.547 119.800 0.156 0.000 2.311 95 Q HA 0.539 4.880 4.340 0.001 0.000 0.272 95 Q C 0.498 176.596 176.000 0.163 0.000 1.012 95 Q CA 0.073 56.010 55.803 0.223 0.000 0.891 95 Q CB 0.208 29.095 28.738 0.247 0.000 1.201 95 Q HN 0.919 nan 8.270 nan 0.000 0.391 96 I N 0.629 121.306 120.570 0.177 0.000 3.095 96 I HA 0.336 4.507 4.170 0.001 0.000 0.310 96 I C -1.069 175.124 176.117 0.125 0.000 1.196 96 I CA -1.630 59.761 61.300 0.151 0.000 0.985 96 I CB 0.877 38.972 38.000 0.158 0.000 1.250 96 I HN 0.541 nan 8.210 nan 0.000 0.446 97 Y N 5.377 125.689 120.300 0.021 0.000 2.721 97 Y HA 0.164 4.715 4.550 0.001 0.000 0.329 97 Y C -1.622 174.250 175.900 -0.048 0.000 1.211 97 Y CA -1.416 56.667 58.100 -0.028 0.000 1.512 97 Y CB 0.671 39.122 38.460 -0.016 0.000 1.249 97 Y HN 0.408 nan 8.280 nan 0.000 0.549 98 P HA -0.142 nan 4.420 nan 0.000 0.221 98 P C 1.174 178.351 177.300 -0.204 0.000 1.150 98 P CA 1.590 64.441 63.100 -0.415 0.000 0.800 98 P CB 0.254 31.442 31.700 -0.853 0.000 0.787 99 S N -0.079 115.383 115.700 -0.395 0.000 2.442 99 S HA -0.072 4.399 4.470 0.001 0.000 0.236 99 S C 1.956 176.512 174.600 -0.072 0.000 1.007 99 S CA 0.736 58.827 58.200 -0.182 0.000 0.965 99 S CB -0.996 62.163 63.200 -0.070 0.000 0.773 99 S HN 0.158 nan 8.310 nan 0.000 0.504 100 I N 0.901 121.481 120.570 0.017 0.000 2.252 100 I HA -0.169 4.002 4.170 0.001 0.000 0.245 100 I C 2.277 178.411 176.117 0.029 0.000 1.102 100 I CA 0.884 62.220 61.300 0.060 0.000 1.385 100 I CB -0.232 37.848 38.000 0.132 0.000 1.064 100 I HN 0.266 nan 8.210 nan 0.000 0.414 101 L N 0.882 122.127 121.223 0.037 0.000 2.093 101 L HA -0.185 4.156 4.340 0.001 0.000 0.208 101 L C 2.401 179.203 176.870 -0.112 0.000 1.085 101 L CA 1.833 56.706 54.840 0.054 0.000 0.755 101 L CB -0.594 41.494 42.059 0.049 0.000 0.904 101 L HN 0.047 nan 8.230 nan 0.000 0.435 102 K N -0.505 119.693 120.400 -0.337 0.000 2.063 102 K HA -0.198 4.123 4.320 0.001 0.000 0.208 102 K C 1.919 178.344 176.600 -0.293 0.000 1.048 102 K CA 1.728 57.657 56.287 -0.597 0.000 0.928 102 K CB -0.105 31.860 32.500 -0.892 0.000 0.713 102 K HN 0.467 nan 8.250 nan 0.000 0.442 103 N N 0.311 118.878 118.700 -0.222 0.000 2.216 103 N HA -0.104 4.636 4.740 0.001 0.000 0.183 103 N C 1.707 177.058 175.510 -0.267 0.000 1.017 103 N CA 1.101 54.037 53.050 -0.189 0.000 0.861 103 N CB -0.171 38.245 38.487 -0.119 0.000 0.986 103 N HN 0.235 nan 8.380 nan 0.000 0.428 104 A N 1.133 123.748 122.820 -0.342 0.000 1.883 104 A HA -0.120 4.201 4.320 0.001 0.000 0.217 104 A C 2.540 179.638 177.584 -0.811 0.000 1.186 104 A CA 1.476 53.100 52.037 -0.688 0.000 0.624 104 A CB -0.885 17.569 19.000 -0.911 0.000 0.822 104 A HN 0.099 nan 8.150 nan 0.000 0.444 105 V N -0.131 119.451 119.914 -0.553 0.000 2.295 105 V HA -0.260 3.860 4.120 0.001 0.000 0.246 105 V C 2.669 178.564 176.094 -0.333 0.000 1.049 105 V CA 2.283 64.395 62.300 -0.314 0.000 1.024 105 V CB -0.795 31.059 31.823 0.052 0.000 0.648 105 V HN 0.584 nan 8.190 nan 0.000 0.447 106 R N -0.159 120.137 120.500 -0.341 0.000 2.073 106 R HA -0.108 4.233 4.340 0.001 0.000 0.234 106 R C 0.867 176.990 176.300 -0.294 0.000 1.134 106 R CA 1.306 57.186 56.100 -0.367 0.000 0.952 106 R CB -0.279 29.869 30.300 -0.254 0.000 0.850 106 R HN 0.519 nan 8.270 nan 0.000 0.433 110 Q N -0.423 119.255 119.800 -0.202 0.000 2.391 110 Q HA 0.103 4.444 4.340 0.001 0.000 0.211 110 Q C 1.071 176.834 176.000 -0.395 0.000 0.908 110 Q CA 0.731 56.367 55.803 -0.278 0.000 0.920 110 Q CB 0.379 28.930 28.738 -0.313 0.000 1.056 110 Q HN 0.596 nan 8.270 nan 0.000 0.523 111 H N -0.469 118.505 119.070 -0.160 0.000 2.986 111 H HA 0.231 4.787 4.556 0.001 0.000 0.267 111 H C 1.796 177.055 175.328 -0.115 0.000 1.072 111 H CA 0.490 56.463 56.048 -0.125 0.000 1.202 111 H CB 0.989 30.669 29.762 -0.136 0.000 1.535 111 H HN 0.409 nan 8.280 nan 0.000 0.522 112 G N 1.490 110.248 108.800 -0.071 0.000 2.446 112 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 112 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 112 G C 1.626 176.568 174.900 0.070 0.000 1.168 112 G CA 0.928 46.004 45.100 -0.041 0.000 0.771 112 G HN 0.261 nan 8.290 nan 0.000 0.551 113 E N 0.810 121.065 120.200 0.091 0.000 2.049 113 E HA -0.177 4.173 4.350 0.001 0.000 0.198 113 E C 2.525 179.181 176.600 0.094 0.000 1.007 113 E CA 1.804 58.271 56.400 0.111 0.000 0.809 113 E CB -0.267 29.493 29.700 0.100 0.000 0.749 113 E HN 0.780 nan 8.360 nan 0.000 0.450 114 E N -0.817 119.421 120.200 0.064 0.000 2.204 114 E HA -0.170 4.180 4.350 0.001 0.000 0.194 114 E C 2.050 178.691 176.600 0.068 0.000 0.989 114 E CA 1.278 57.716 56.400 0.064 0.000 0.824 114 E CB -0.536 29.198 29.700 0.056 0.000 0.756 114 E HN 0.239 nan 8.360 nan 0.000 0.477 115 C N 0.745 120.085 119.300 0.066 0.000 2.413 115 C HA -0.092 4.368 4.460 0.001 0.000 0.276 115 C C 2.448 177.477 174.990 0.065 0.000 1.248 115 C CA 0.348 59.398 59.018 0.054 0.000 1.742 115 C CB -0.751 27.012 27.740 0.038 0.000 2.017 115 C HN 0.534 nan 8.230 nan 0.000 0.481 116 I N 0.378 120.998 120.570 0.082 0.000 2.406 116 I HA -0.052 4.119 4.170 0.001 0.000 0.249 116 I C 2.647 178.834 176.117 0.116 0.000 1.122 116 I CA 1.235 62.595 61.300 0.100 0.000 1.431 116 I CB -1.223 36.836 38.000 0.098 0.000 1.087 116 I HN 0.348 nan 8.210 nan 0.000 0.424 117 R N 1.248 121.815 120.500 0.112 0.000 2.096 117 R HA -0.104 4.237 4.340 0.001 0.000 0.235 117 R C 0.745 177.085 176.300 0.068 0.000 1.127 117 R CA 1.003 57.159 56.100 0.092 0.000 0.968 117 R CB 0.098 30.445 30.300 0.079 0.000 0.861 117 R HN 0.253 nan 8.270 nan 0.000 0.440 118 K N 1.041 121.477 120.400 0.060 0.000 2.997 118 K HA 0.078 4.399 4.320 0.001 0.000 0.249 118 K C -0.734 175.894 176.600 0.046 0.000 1.284 118 K CA -0.203 56.112 56.287 0.047 0.000 1.245 118 K CB 0.753 33.277 32.500 0.039 0.000 1.670 118 K HN 0.094 nan 8.250 nan 0.000 0.385 119 S N -1.188 114.544 115.700 0.054 0.000 2.570 119 S HA 0.377 4.848 4.470 0.001 0.000 0.270 119 S C -0.615 174.018 174.600 0.055 0.000 1.149 119 S CA -0.856 57.376 58.200 0.053 0.000 0.837 119 S CB 1.894 65.129 63.200 0.059 0.000 1.124 119 S HN 0.015 nan 8.310 nan 0.000 0.465 120 T N 3.409 117.992 114.554 0.048 0.000 2.758 120 T HA 0.608 4.958 4.350 0.001 0.000 0.285 120 T C -2.634 172.097 174.700 0.052 0.000 0.981 120 T CA -0.851 61.277 62.100 0.046 0.000 0.965 120 T CB 0.866 69.755 68.868 0.035 0.000 0.927 120 T HN 0.548 nan 8.240 nan 0.000 0.448 121 P HA 0.087 nan 4.420 nan 0.000 0.266 121 P C 1.134 178.465 177.300 0.051 0.000 1.195 121 P CA -0.265 62.874 63.100 0.065 0.000 0.768 121 P CB 0.562 32.303 31.700 0.068 0.000 0.838 122 V N 3.118 123.064 119.914 0.052 0.000 2.453 122 V HA -0.184 3.937 4.120 0.001 0.000 0.252 122 V C 1.969 178.083 176.094 0.033 0.000 1.068 122 V CA 2.651 64.976 62.300 0.040 0.000 1.070 122 V CB -1.150 30.698 31.823 0.042 0.000 0.664 122 V HN 0.898 nan 8.190 nan 0.000 0.461 123 G N -1.210 107.611 108.800 0.035 0.000 3.279 123 G HA2 0.176 4.137 3.960 0.001 0.000 0.230 123 G HA3 0.176 4.137 3.960 0.001 0.000 0.230 123 G C 0.322 175.236 174.900 0.024 0.000 1.230 123 G CA 0.228 45.344 45.100 0.028 0.000 0.891 123 G HN 0.528 nan 8.290 nan 0.000 0.518 124 Q N 0.000 119.815 119.800 0.026 0.000 2.315 124 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 124 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 124 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481