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 1b44_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQSITELcS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MEKLAGF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 P HA 0.293 nan 4.420 nan 0.000 0.269 2 P C -0.078 177.224 177.300 0.003 0.000 1.209 2 P CA 0.062 63.164 63.100 0.004 0.000 0.776 2 P CB 0.820 32.527 31.700 0.012 0.000 0.876 3 Q N -0.237 119.563 119.800 -0.000 0.000 2.219 3 Q HA 0.328 4.668 4.340 0.000 0.000 0.209 3 Q C 0.267 176.266 176.000 -0.002 0.000 0.854 3 Q CA -0.437 55.366 55.803 -0.001 0.000 0.960 3 Q CB 0.408 29.145 28.738 -0.002 0.000 1.116 3 Q HN 0.331 nan 8.270 nan 0.000 0.500 4 S N -0.823 114.876 115.700 -0.003 0.000 2.550 4 S HA 0.370 4.840 4.470 0.000 0.000 0.270 4 S C 0.051 174.645 174.600 -0.009 0.000 1.145 4 S CA -0.915 57.281 58.200 -0.007 0.000 0.852 4 S CB 1.140 64.335 63.200 -0.007 0.000 1.119 4 S HN 0.391 nan 8.310 nan 0.000 0.465 5 I N 2.897 123.456 120.570 -0.019 0.000 2.315 5 I HA -0.058 4.112 4.170 0.000 0.000 0.248 5 I C 2.288 178.386 176.117 -0.031 0.000 1.117 5 I CA 2.184 63.465 61.300 -0.032 0.000 1.404 5 I CB -0.192 37.780 38.000 -0.046 0.000 1.071 5 I HN 0.858 nan 8.210 nan 0.000 0.419 6 T N -0.643 113.896 114.554 -0.025 0.000 2.951 6 T HA -0.192 4.158 4.350 0.000 0.000 0.268 6 T C 1.708 176.403 174.700 -0.009 0.000 1.073 6 T CA 1.666 63.754 62.100 -0.021 0.000 1.134 6 T CB -0.259 68.596 68.868 -0.021 0.000 0.884 6 T HN 0.482 nan 8.240 nan 0.000 0.479 7 E N -0.157 120.039 120.200 -0.006 0.000 2.107 7 E HA 0.012 4.362 4.350 0.000 0.000 0.191 7 E C 2.120 178.726 176.600 0.010 0.000 0.982 7 E CA 0.800 57.200 56.400 -0.001 0.000 0.809 7 E CB -0.162 29.536 29.700 -0.003 0.000 0.756 7 E HN 0.501 nan 8.360 nan 0.000 0.459 8 L N 0.105 121.340 121.223 0.021 0.000 2.093 8 L HA -0.156 4.184 4.340 0.000 0.000 0.208 8 L C 2.414 179.361 176.870 0.129 0.000 1.085 8 L CA 1.063 55.944 54.840 0.068 0.000 0.755 8 L CB -0.196 41.895 42.059 0.054 0.000 0.904 8 L HN 0.242 nan 8.230 nan 0.000 0.435 9 c N -0.485 118.142 118.600 0.046 0.000 2.419 9 c HA -0.101 4.469 4.570 0.000 0.000 0.281 9 c C 2.934 177.073 174.090 0.082 0.000 1.336 9 c CA 1.298 57.644 56.329 0.028 0.000 1.770 9 c CB -0.934 41.547 42.510 -0.048 0.000 1.929 9 c HN 0.656 nan 8.230 nan 0.000 0.509 10 S N 0.243 115.970 115.700 0.046 0.000 2.474 10 S HA -0.104 4.366 4.470 0.000 0.000 0.235 10 S C 1.409 175.999 174.600 -0.017 0.000 0.997 10 S CA 0.885 59.099 58.200 0.022 0.000 0.949 10 S CB -0.343 62.860 63.200 0.004 0.000 0.766 10 S HN 0.729 nan 8.310 nan 0.000 0.517 11 E N -0.314 119.858 120.200 -0.047 0.000 2.502 11 E HA 0.057 4.407 4.350 0.000 0.000 0.194 11 E C -0.776 175.501 176.600 -0.537 0.000 1.062 11 E CA 0.347 56.575 56.400 -0.287 0.000 0.867 11 E CB 0.209 29.678 29.700 -0.384 0.000 0.888 11 E HN 0.522 nan 8.360 nan 0.000 0.510 12 Y N -0.682 119.549 120.300 -0.115 0.000 2.536 12 Y HA 0.297 4.847 4.550 0.000 0.000 0.347 12 Y C 0.351 176.214 175.900 -0.063 0.000 1.000 12 Y CA -1.241 56.795 58.100 -0.107 0.000 1.051 12 Y CB 0.998 39.466 38.460 0.013 0.000 1.259 12 Y HN -0.044 nan 8.280 nan 0.000 0.468 13 H N 1.048 120.294 119.070 0.294 0.000 2.481 13 H HA 0.252 4.808 4.556 0.000 0.000 0.339 13 H C 0.088 175.583 175.328 0.278 0.000 1.131 13 H CA -0.486 55.690 56.048 0.213 0.000 1.301 13 H CB 0.942 30.800 29.762 0.159 0.000 1.476 13 H HN 0.760 nan 8.280 nan 0.000 0.529 14 N N -1.212 117.694 118.700 0.344 0.000 2.878 14 N HA -0.181 4.559 4.740 0.000 0.000 0.247 14 N C -0.313 175.363 175.510 0.277 0.000 1.021 14 N CA 1.089 54.320 53.050 0.301 0.000 0.873 14 N CB -0.941 37.750 38.487 0.339 0.000 1.128 14 N HN 0.741 nan 8.380 nan 0.000 0.571 15 T N -2.329 112.323 114.554 0.165 0.000 2.912 15 T HA 0.605 4.955 4.350 0.000 0.000 0.280 15 T C -0.293 174.425 174.700 0.030 0.000 0.989 15 T CA -0.594 61.486 62.100 -0.034 0.000 0.995 15 T CB 2.779 71.526 68.868 -0.202 0.000 1.077 15 T HN 0.228 nan 8.240 nan 0.000 0.531 16 Q N 0.373 120.174 119.800 0.001 0.000 2.503 16 Q HA 0.377 4.717 4.340 0.000 0.000 0.268 16 Q C -1.936 174.115 176.000 0.085 0.000 0.982 16 Q CA -0.858 54.991 55.803 0.077 0.000 0.907 16 Q CB 1.862 30.706 28.738 0.177 0.000 1.467 16 Q HN 0.655 nan 8.270 nan 0.000 0.394 17 I N 3.301 123.906 120.570 0.059 0.000 2.395 17 I HA 0.248 4.418 4.170 0.000 0.000 0.289 17 I C -0.854 175.315 176.117 0.087 0.000 1.023 17 I CA -0.090 61.234 61.300 0.039 0.000 1.350 17 I CB 0.484 38.475 38.000 -0.015 0.000 1.409 17 I HN 0.628 nan 8.210 nan 0.000 0.507 18 Y N 3.809 124.051 120.300 -0.096 0.000 2.376 18 Y HA 0.228 4.778 4.550 0.000 0.000 0.326 18 Y C 0.485 176.314 175.900 -0.118 0.000 0.970 18 Y CA -0.617 57.438 58.100 -0.074 0.000 1.248 18 Y CB 1.539 39.967 38.460 -0.054 0.000 1.117 18 Y HN 0.425 nan 8.280 nan 0.000 0.476 19 T N 6.075 120.601 114.554 -0.047 0.000 2.775 19 T HA 0.108 4.458 4.350 0.000 0.000 0.287 19 T C 1.559 176.216 174.700 -0.072 0.000 0.909 19 T CA -0.008 62.054 62.100 -0.062 0.000 1.081 19 T CB 0.119 68.946 68.868 -0.068 0.000 0.891 19 T HN 0.467 nan 8.240 nan 0.000 0.544 20 I N 2.726 123.221 120.570 -0.125 0.000 2.206 20 I HA -0.031 4.139 4.170 0.000 0.000 0.239 20 I C 1.667 177.695 176.117 -0.149 0.000 1.078 20 I CA 0.769 61.927 61.300 -0.237 0.000 1.367 20 I CB -1.266 36.450 38.000 -0.472 0.000 1.078 20 I HN 0.674 nan 8.210 nan 0.000 0.413 21 N N 1.955 120.598 118.700 -0.095 0.000 2.714 21 N HA -0.239 4.501 4.740 0.000 0.000 0.252 21 N C -0.695 174.809 175.510 -0.011 0.000 1.014 21 N CA 0.944 53.969 53.050 -0.041 0.000 0.735 21 N CB -0.732 37.735 38.487 -0.033 0.000 0.924 21 N HN 0.575 nan 8.380 nan 0.000 0.540 22 D N -1.215 119.192 120.400 0.012 0.000 2.648 22 D HA 0.317 4.957 4.640 0.000 0.000 0.244 22 D C -1.003 175.433 176.300 0.226 0.000 1.244 22 D CA -0.651 53.412 54.000 0.106 0.000 0.772 22 D CB 0.864 41.743 40.800 0.131 0.000 1.379 22 D HN 0.349 nan 8.370 nan 0.000 0.428 23 K N 1.238 121.772 120.400 0.224 0.000 2.126 23 K HA 0.507 4.827 4.320 0.000 0.000 0.257 23 K C 0.131 176.922 176.600 0.319 0.000 1.007 23 K CA -0.666 55.754 56.287 0.222 0.000 0.928 23 K CB 0.898 33.458 32.500 0.100 0.000 1.013 23 K HN 0.374 nan 8.250 nan 0.000 0.473 24 I N 2.735 123.428 120.570 0.204 0.000 2.648 24 I HA -0.106 4.064 4.170 0.000 0.000 0.284 24 I C 1.172 177.324 176.117 0.058 0.000 1.153 24 I CA -0.269 61.004 61.300 -0.045 0.000 1.426 24 I CB 0.650 38.679 38.000 0.048 0.000 1.381 24 I HN 0.680 nan 8.210 nan 0.000 0.571 25 L N 5.945 127.123 121.223 -0.075 0.000 2.145 25 L HA 0.093 4.433 4.340 0.000 0.000 0.201 25 L C 0.883 177.830 176.870 0.128 0.000 1.075 25 L CA 1.247 56.121 54.840 0.056 0.000 0.773 25 L CB 0.076 42.152 42.059 0.029 0.000 0.936 25 L HN 0.752 nan 8.230 nan 0.000 0.451 26 S N -1.803 113.886 115.700 -0.018 0.000 2.548 26 S HA 0.403 4.873 4.470 0.000 0.000 0.276 26 S C -1.251 173.191 174.600 -0.263 0.000 1.129 26 S CA -0.583 57.562 58.200 -0.092 0.000 0.931 26 S CB 1.053 64.205 63.200 -0.080 0.000 1.068 26 S HN 0.173 nan 8.310 nan 0.000 0.480 27 Y N 2.237 122.127 120.300 -0.683 0.000 2.328 27 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 27 Y C -0.680 175.002 175.900 -0.364 0.000 0.966 27 Y CA -0.123 57.602 58.100 -0.626 0.000 1.136 27 Y CB 1.711 39.547 38.460 -1.040 0.000 1.170 27 Y HN 0.822 nan 8.280 nan 0.000 0.470 28 T N 6.823 120.955 114.554 -0.703 0.000 2.812 28 T HA 0.298 4.648 4.350 0.000 0.000 0.282 28 T C -1.301 172.984 174.700 -0.690 0.000 0.990 28 T CA -0.783 61.000 62.100 -0.529 0.000 0.960 28 T CB 1.151 69.839 68.868 -0.299 0.000 0.948 28 T HN 0.682 nan 8.240 nan 0.000 0.438 29 E N 1.977 121.876 120.200 -0.502 0.000 2.256 29 E HA 0.532 4.882 4.350 0.000 0.000 0.268 29 E C -1.366 175.136 176.600 -0.162 0.000 0.877 29 E CA -0.546 55.641 56.400 -0.356 0.000 0.757 29 E CB 1.582 31.125 29.700 -0.263 0.000 1.183 29 E HN 0.535 nan 8.360 nan 0.000 0.418 30 S N 4.075 119.704 115.700 -0.119 0.000 2.500 30 S HA 0.393 4.863 4.470 0.000 0.000 0.301 30 S C 0.220 174.795 174.600 -0.043 0.000 1.092 30 S CA -0.626 57.532 58.200 -0.071 0.000 1.030 30 S CB 0.928 64.086 63.200 -0.069 0.000 1.031 30 S HN 0.675 nan 8.310 nan 0.000 0.483 31 M N 3.676 123.260 119.600 -0.027 0.000 2.346 31 M HA 0.597 5.077 4.480 0.000 0.000 0.280 31 M C 0.450 176.741 176.300 -0.014 0.000 1.075 31 M CA -0.522 54.769 55.300 -0.015 0.000 0.989 31 M CB 0.259 32.855 32.600 -0.006 0.000 1.447 31 M HN 0.493 nan 8.290 nan 0.000 0.511 32 A N 1.860 124.668 122.820 -0.020 0.000 2.498 32 A HA 0.532 4.852 4.320 0.000 0.000 0.239 32 A C 0.889 178.464 177.584 -0.014 0.000 1.068 32 A CA 0.234 52.261 52.037 -0.017 0.000 0.766 32 A CB -0.390 18.597 19.000 -0.022 0.000 1.003 32 A HN 0.627 nan 8.150 nan 0.000 0.497 33 G N 0.967 109.760 108.800 -0.011 0.000 2.265 33 G HA2 0.328 4.288 3.960 0.000 0.000 0.240 33 G HA3 0.328 4.288 3.960 0.000 0.000 0.240 33 G C 0.647 175.540 174.900 -0.011 0.000 1.270 33 G CA 0.316 45.410 45.100 -0.009 0.000 0.901 33 G HN 0.941 nan 8.290 nan 0.000 0.507 34 K N 0.171 120.566 120.400 -0.009 0.000 3.495 34 K HA -0.170 4.150 4.320 0.000 0.000 0.315 34 K C 0.865 177.458 176.600 -0.012 0.000 1.301 34 K CA 1.468 57.749 56.287 -0.010 0.000 0.985 34 K CB -0.643 31.850 32.500 -0.012 0.000 1.244 34 K HN 0.593 nan 8.250 nan 0.000 0.433 35 R N 0.982 121.473 120.500 -0.014 0.000 2.734 35 R HA 0.140 4.480 4.340 0.000 0.000 0.395 35 R C -0.776 175.511 176.300 -0.023 0.000 1.096 35 R CA -0.217 55.872 56.100 -0.019 0.000 1.071 35 R CB 0.474 30.759 30.300 -0.024 0.000 1.348 35 R HN 0.148 nan 8.270 nan 0.000 0.600 36 E N 2.338 122.529 120.200 -0.015 0.000 2.003 36 E HA 0.238 4.588 4.350 0.000 0.000 0.279 36 E C 0.681 177.272 176.600 -0.015 0.000 1.132 36 E CA 0.160 56.550 56.400 -0.016 0.000 0.888 36 E CB 0.501 30.198 29.700 -0.006 0.000 1.056 36 E HN 0.280 nan 8.360 nan 0.000 0.399 37 M N -0.914 118.665 119.600 -0.034 0.000 3.331 37 M HA 0.675 5.155 4.480 0.000 0.000 0.281 37 M C -1.425 174.824 176.300 -0.085 0.000 1.338 37 M CA -1.169 54.109 55.300 -0.037 0.000 0.827 37 M CB 1.425 34.008 32.600 -0.028 0.000 1.674 37 M HN 0.010 nan 8.290 nan 0.000 0.477 38 V N 1.325 121.185 119.914 -0.090 0.000 2.760 38 V HA 0.647 4.768 4.120 0.000 0.000 0.309 38 V C -1.132 174.878 176.094 -0.140 0.000 1.077 38 V CA -0.499 61.691 62.300 -0.183 0.000 0.910 38 V CB 2.273 34.011 31.823 -0.141 0.000 1.008 38 V HN 0.716 nan 8.190 nan 0.000 0.424 39 I N 5.774 126.214 120.570 -0.217 0.000 2.447 39 I HA 0.570 4.740 4.170 0.000 0.000 0.287 39 I C -0.579 175.440 176.117 -0.164 0.000 1.023 39 I CA -0.509 60.710 61.300 -0.136 0.000 1.083 39 I CB 1.781 39.703 38.000 -0.131 0.000 1.245 39 I HN 0.593 nan 8.210 nan 0.000 0.434 40 I N 3.053 123.583 120.570 -0.066 0.000 2.530 40 I HA 0.821 4.991 4.170 0.000 0.000 0.297 40 I C -0.168 175.869 176.117 -0.133 0.000 1.011 40 I CA -0.268 60.965 61.300 -0.111 0.000 1.107 40 I CB 2.214 40.181 38.000 -0.054 0.000 1.285 40 I HN 0.575 nan 8.210 nan 0.000 0.436 41 T N 1.761 116.149 114.554 -0.278 0.000 2.906 41 T HA 0.733 5.083 4.350 0.000 0.000 0.295 41 T C -0.942 173.510 174.700 -0.414 0.000 1.075 41 T CA -0.514 61.458 62.100 -0.214 0.000 1.005 41 T CB 1.710 70.516 68.868 -0.104 0.000 1.136 41 T HN 0.490 nan 8.240 nan 0.000 0.498 42 F N 0.508 120.513 119.950 0.092 0.000 2.598 42 F HA 0.522 5.049 4.527 0.000 0.000 0.327 42 F C 1.660 177.504 175.800 0.074 0.000 1.057 42 F CA -1.415 56.652 58.000 0.111 0.000 0.957 42 F CB 2.049 41.142 39.000 0.155 0.000 1.278 42 F HN 0.802 nan 8.300 nan 0.000 0.484 43 K N -1.096 119.457 120.400 0.255 0.000 2.360 43 K HA -0.105 4.215 4.320 0.000 0.000 0.201 43 K C 1.318 178.000 176.600 0.137 0.000 1.046 43 K CA 1.688 58.066 56.287 0.151 0.000 0.945 43 K CB -0.381 32.191 32.500 0.121 0.000 0.750 43 K HN 0.593 nan 8.250 nan 0.000 0.464 44 S N -0.300 115.508 115.700 0.180 0.000 2.481 44 S HA 0.095 4.565 4.470 0.000 0.000 0.231 44 S C 1.659 176.326 174.600 0.110 0.000 0.996 44 S CA 0.496 58.776 58.200 0.133 0.000 0.942 44 S CB -0.243 63.043 63.200 0.143 0.000 0.768 44 S HN 0.688 nan 8.310 nan 0.000 0.520 45 G N 0.824 109.694 108.800 0.116 0.000 2.238 45 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 45 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 45 G C 0.284 175.201 174.900 0.027 0.000 0.996 45 G CA -0.160 44.976 45.100 0.060 0.000 0.632 45 G HN 1.319 nan 8.290 nan 0.000 0.503 46 A N 0.729 123.589 122.820 0.067 0.000 2.546 46 A HA 0.561 4.881 4.320 0.000 0.000 0.243 46 A C 0.571 178.006 177.584 -0.250 0.000 1.063 46 A CA 1.695 53.675 52.037 -0.095 0.000 0.757 46 A CB 0.137 19.183 19.000 0.077 0.000 0.991 46 A HN 0.908 nan 8.150 nan 0.000 0.503 47 T N 2.637 116.829 114.554 -0.602 0.000 2.841 47 T HA 0.680 5.030 4.350 0.000 0.000 0.283 47 T C -0.885 173.314 174.700 -0.836 0.000 1.000 47 T CA 0.015 61.816 62.100 -0.498 0.000 0.977 47 T CB 0.591 69.307 68.868 -0.253 0.000 0.979 47 T HN 0.398 nan 8.240 nan 0.000 0.446 48 F N 1.218 121.183 119.950 0.026 0.000 2.629 48 F HA 0.677 5.204 4.527 0.000 0.000 0.316 48 F C 0.048 175.848 175.800 0.000 0.000 1.081 48 F CA -1.088 56.922 58.000 0.016 0.000 0.954 48 F CB 2.030 41.066 39.000 0.060 0.000 1.337 48 F HN 0.549 nan 8.300 nan 0.000 0.474 49 Q N -0.707 119.230 119.800 0.228 0.000 2.501 49 Q HA 0.819 5.159 4.340 0.000 0.000 0.288 49 Q C -2.191 173.884 176.000 0.125 0.000 1.051 49 Q CA -1.120 54.753 55.803 0.116 0.000 0.788 49 Q CB 2.559 31.336 28.738 0.065 0.000 1.469 49 Q HN 0.386 nan 8.270 nan 0.000 0.416 50 V N 2.186 122.147 119.914 0.078 0.000 2.250 50 V HA 0.168 4.288 4.120 0.000 0.000 0.268 50 V C -0.172 175.963 176.094 0.069 0.000 1.043 50 V CA -0.648 61.701 62.300 0.082 0.000 0.814 50 V CB 0.105 31.960 31.823 0.054 0.000 1.072 50 V HN 0.851 nan 8.190 nan 0.000 0.451 51 E N 2.630 122.890 120.200 0.100 0.000 2.537 51 E HA 0.102 4.452 4.350 0.000 0.000 0.269 51 E C -0.250 176.415 176.600 0.109 0.000 1.038 51 E CA -0.480 55.975 56.400 0.092 0.000 0.977 51 E CB 0.602 30.355 29.700 0.089 0.000 0.973 51 E HN 0.310 nan 8.360 nan 0.000 0.456 52 V N 3.303 123.260 119.914 0.072 0.000 2.673 52 V HA 0.042 4.162 4.120 0.000 0.000 0.303 52 V C -1.815 174.362 176.094 0.137 0.000 1.046 52 V CA -1.064 61.275 62.300 0.066 0.000 1.126 52 V CB 0.394 32.232 31.823 0.027 0.000 0.934 52 V HN 0.713 nan 8.190 nan 0.000 0.487 53 P HA 0.172 nan 4.420 nan 0.000 0.244 53 P C 0.314 177.697 177.300 0.137 0.000 1.723 53 P CA 0.351 63.617 63.100 0.277 0.000 1.110 53 P CB -0.006 31.759 31.700 0.109 0.000 1.972 54 G N 0.663 109.498 108.800 0.059 0.000 3.205 54 G HA2 0.338 4.298 3.960 0.000 0.000 0.343 54 G HA3 0.338 4.298 3.960 0.000 0.000 0.343 54 G C -0.268 174.598 174.900 -0.057 0.000 1.305 54 G CA -0.435 44.660 45.100 -0.008 0.000 1.120 54 G HN 0.113 nan 8.290 nan 0.000 0.472 55 S N 1.425 117.100 115.700 -0.042 0.000 3.829 55 S HA -0.126 4.344 4.470 0.000 0.000 0.461 55 S C 0.045 174.583 174.600 -0.103 0.000 0.849 55 S CA 0.669 58.835 58.200 -0.056 0.000 1.323 55 S CB -1.123 62.046 63.200 -0.051 0.000 0.872 55 S HN 1.072 nan 8.310 nan 0.000 0.613 56 Q N -0.040 119.694 119.800 -0.109 0.000 1.883 56 Q HA -0.034 4.306 4.340 0.000 0.000 0.260 56 Q C -1.210 174.636 176.000 -0.257 0.000 0.660 56 Q CA 0.125 55.837 55.803 -0.151 0.000 0.388 56 Q CB -1.069 27.583 28.738 -0.143 0.000 0.530 56 Q HN 0.815 nan 8.270 nan 0.000 0.319 57 H N 0.583 119.623 119.070 -0.050 0.000 2.947 57 H HA 0.501 5.057 4.556 0.000 0.000 0.354 57 H C 0.671 175.990 175.328 -0.015 0.000 1.085 57 H CA -0.518 55.502 56.048 -0.046 0.000 1.253 57 H CB 1.364 31.102 29.762 -0.040 0.000 1.757 57 H HN 0.305 nan 8.280 nan 0.000 0.523 58 I N 1.555 122.207 120.570 0.135 0.000 3.112 58 I HA -0.106 4.064 4.170 0.000 0.000 0.284 58 I C 1.182 177.339 176.117 0.066 0.000 1.227 58 I CA 0.061 61.411 61.300 0.083 0.000 1.369 58 I CB 0.566 38.614 38.000 0.079 0.000 1.376 58 I HN 0.485 nan 8.210 nan 0.000 0.608 59 D N 1.106 121.534 120.400 0.047 0.000 2.178 59 D HA -0.138 4.502 4.640 0.000 0.000 0.201 59 D C 2.109 178.425 176.300 0.028 0.000 0.980 59 D CA 1.221 55.241 54.000 0.033 0.000 0.842 59 D CB -0.054 40.762 40.800 0.027 0.000 0.948 59 D HN 0.528 nan 8.370 nan 0.000 0.472 60 S N -0.332 115.389 115.700 0.036 0.000 2.419 60 S HA -0.135 4.335 4.470 0.000 0.000 0.233 60 S C 1.698 176.313 174.600 0.026 0.000 1.016 60 S CA 0.934 59.155 58.200 0.034 0.000 0.974 60 S CB -0.027 63.202 63.200 0.047 0.000 0.786 60 S HN 0.304 nan 8.310 nan 0.000 0.492 61 Q N -0.287 119.527 119.800 0.024 0.000 2.331 61 Q HA 0.031 4.371 4.340 0.000 0.000 0.203 61 Q C 1.932 177.895 176.000 -0.062 0.000 0.944 61 Q CA 0.523 56.317 55.803 -0.015 0.000 0.892 61 Q CB -0.026 28.701 28.738 -0.019 0.000 0.983 61 Q HN 0.206 nan 8.270 nan 0.000 0.482 62 K N 1.678 122.058 120.400 -0.033 0.000 2.032 62 K HA -0.200 4.120 4.320 0.000 0.000 0.218 62 K C 1.782 178.362 176.600 -0.034 0.000 1.054 62 K CA 1.719 57.985 56.287 -0.034 0.000 0.941 62 K CB -0.019 32.478 32.500 -0.005 0.000 0.720 62 K HN 0.071 nan 8.250 nan 0.000 0.449 63 K N -0.734 119.656 120.400 -0.017 0.000 2.103 63 K HA 0.042 4.362 4.320 0.000 0.000 0.204 63 K C 2.097 178.689 176.600 -0.013 0.000 1.052 63 K CA 0.966 57.247 56.287 -0.010 0.000 0.945 63 K CB -0.089 32.410 32.500 -0.001 0.000 0.722 63 K HN 0.167 nan 8.250 nan 0.000 0.443 64 A N 1.513 124.323 122.820 -0.016 0.000 2.019 64 A HA -0.134 4.186 4.320 0.000 0.000 0.219 64 A C 2.057 179.626 177.584 -0.025 0.000 1.164 64 A CA 1.202 53.230 52.037 -0.014 0.000 0.644 64 A CB -0.557 18.439 19.000 -0.006 0.000 0.805 64 A HN 0.167 nan 8.150 nan 0.000 0.449 65 I N -0.632 119.905 120.570 -0.055 0.000 2.233 65 I HA -0.158 4.012 4.170 0.000 0.000 0.243 65 I C 2.366 178.468 176.117 -0.025 0.000 1.093 65 I CA 1.025 62.284 61.300 -0.068 0.000 1.380 65 I CB -0.319 37.597 38.000 -0.140 0.000 1.067 65 I HN 0.225 nan 8.210 nan 0.000 0.413 66 E N 0.711 120.900 120.200 -0.019 0.000 2.110 66 E HA -0.250 4.100 4.350 0.000 0.000 0.193 66 E C 2.118 178.724 176.600 0.011 0.000 0.988 66 E CA 1.049 57.450 56.400 0.001 0.000 0.804 66 E CB -0.444 29.257 29.700 0.001 0.000 0.745 66 E HN 0.418 nan 8.360 nan 0.000 0.458 67 R N 0.118 120.621 120.500 0.006 0.000 2.081 67 R HA -0.135 4.205 4.340 0.000 0.000 0.235 67 R C 2.308 178.619 176.300 0.018 0.000 1.131 67 R CA 1.632 57.739 56.100 0.011 0.000 0.960 67 R CB -0.194 30.110 30.300 0.006 0.000 0.856 67 R HN 0.067 nan 8.270 nan 0.000 0.436 68 M N 1.315 120.925 119.600 0.016 0.000 2.080 68 M HA -0.141 4.339 4.480 0.000 0.000 0.260 68 M C 1.607 177.938 176.300 0.051 0.000 1.068 68 M CA 1.864 57.179 55.300 0.026 0.000 1.109 68 M CB -0.074 32.538 32.600 0.021 0.000 1.342 68 M HN 0.023 nan 8.290 nan 0.000 0.405 69 K N -0.339 120.094 120.400 0.056 0.000 2.148 69 K HA -0.138 4.183 4.320 0.000 0.000 0.204 69 K C 1.611 178.275 176.600 0.107 0.000 1.050 69 K CA 1.298 57.643 56.287 0.096 0.000 0.942 69 K CB -0.302 32.246 32.500 0.080 0.000 0.724 69 K HN 0.400 nan 8.250 nan 0.000 0.446 70 D N 0.322 120.759 120.400 0.061 0.000 2.084 70 D HA -0.108 4.532 4.640 0.000 0.000 0.196 70 D C 1.886 178.202 176.300 0.027 0.000 0.985 70 D CA 1.357 55.380 54.000 0.038 0.000 0.826 70 D CB -0.400 40.414 40.800 0.023 0.000 0.978 70 D HN 0.081 nan 8.370 nan 0.000 0.456 71 T N 1.588 116.162 114.554 0.033 0.000 2.684 71 T HA -0.111 4.239 4.350 0.000 0.000 0.267 71 T C 2.218 176.945 174.700 0.046 0.000 1.036 71 T CA 0.710 62.829 62.100 0.031 0.000 1.148 71 T CB -0.350 68.536 68.868 0.030 0.000 0.863 71 T HN 0.124 nan 8.240 nan 0.000 0.436 72 L N 0.397 121.668 121.223 0.081 0.000 2.083 72 L HA -0.087 4.253 4.340 0.000 0.000 0.209 72 L C 2.863 179.772 176.870 0.065 0.000 1.083 72 L CA 1.380 56.295 54.840 0.125 0.000 0.752 72 L CB -0.565 41.610 42.059 0.193 0.000 0.899 72 L HN 0.194 nan 8.230 nan 0.000 0.433 73 R N 0.504 120.977 120.500 -0.045 0.000 2.070 73 R HA -0.210 4.130 4.340 0.000 0.000 0.233 73 R C 2.342 178.524 176.300 -0.197 0.000 1.137 73 R CA 1.771 57.616 56.100 -0.425 0.000 0.945 73 R CB -0.290 29.785 30.300 -0.374 0.000 0.845 73 R HN 0.176 nan 8.270 nan 0.000 0.430 74 I N 1.000 121.518 120.570 -0.085 0.000 2.315 74 I HA -0.190 3.980 4.170 0.000 0.000 0.248 74 I C 1.657 177.760 176.117 -0.024 0.000 1.117 74 I CA 1.760 63.031 61.300 -0.049 0.000 1.404 74 I CB -0.352 37.631 38.000 -0.028 0.000 1.071 74 I HN 0.195 nan 8.210 nan 0.000 0.419 75 T N -0.298 114.262 114.554 0.010 0.000 2.788 75 T HA -0.241 4.109 4.350 0.000 0.000 0.268 75 T C 1.711 176.433 174.700 0.037 0.000 1.044 75 T CA 1.974 64.094 62.100 0.034 0.000 1.139 75 T CB -0.571 68.341 68.868 0.073 0.000 0.867 75 T HN 0.501 nan 8.240 nan 0.000 0.454 76 Y N 1.888 122.144 120.300 -0.074 0.000 2.109 76 Y HA -0.027 4.523 4.550 0.000 0.000 0.285 76 Y C 2.019 177.869 175.900 -0.083 0.000 1.131 76 Y CA 1.091 59.143 58.100 -0.080 0.000 1.121 76 Y CB -0.610 37.769 38.460 -0.135 0.000 0.987 76 Y HN 0.085 nan 8.280 nan 0.000 0.495 77 L N -0.132 120.986 121.223 -0.175 0.000 2.079 77 L HA -0.222 4.118 4.340 0.000 0.000 0.210 77 L C 2.315 179.066 176.870 -0.199 0.000 1.081 77 L CA 2.062 56.770 54.840 -0.221 0.000 0.752 77 L CB -1.139 40.868 42.059 -0.086 0.000 0.896 77 L HN 0.439 nan 8.230 nan 0.000 0.433 78 T N -4.260 110.214 114.554 -0.132 0.000 3.129 78 T HA 0.033 4.383 4.350 0.000 0.000 0.251 78 T C 0.686 175.327 174.700 -0.099 0.000 1.117 78 T CA -0.022 62.022 62.100 -0.094 0.000 1.034 78 T CB -0.117 68.719 68.868 -0.053 0.000 0.968 78 T HN 0.437 nan 8.240 nan 0.000 0.526 79 E N 0.701 120.813 120.200 -0.146 0.000 2.722 79 E HA -0.156 4.194 4.350 0.000 0.000 0.265 79 E C -0.652 175.924 176.600 -0.040 0.000 1.081 79 E CA 0.525 56.854 56.400 -0.118 0.000 0.781 79 E CB -2.470 27.161 29.700 -0.116 0.000 1.372 79 E HN 0.553 nan 8.360 nan 0.000 0.423 80 T N 1.199 115.742 114.554 -0.019 0.000 2.930 80 T HA 0.105 4.455 4.350 0.000 0.000 0.306 80 T C 0.473 175.200 174.700 0.045 0.000 1.045 80 T CA -0.085 62.021 62.100 0.010 0.000 1.134 80 T CB 1.147 70.022 68.868 0.012 0.000 0.961 80 T HN 0.124 nan 8.240 nan 0.000 0.545 81 K N 3.765 124.190 120.400 0.041 0.000 2.312 81 K HA 0.266 4.586 4.320 0.000 0.000 0.287 81 K C -0.372 176.264 176.600 0.060 0.000 1.062 81 K CA -0.358 55.965 56.287 0.060 0.000 0.934 81 K CB 0.238 32.758 32.500 0.034 0.000 1.027 81 K HN 0.537 nan 8.250 nan 0.000 0.478 82 I N 4.163 124.790 120.570 0.094 0.000 2.395 82 I HA -0.018 4.152 4.170 0.000 0.000 0.289 82 I C 0.970 177.084 176.117 -0.004 0.000 1.023 82 I CA -0.286 61.051 61.300 0.061 0.000 1.350 82 I CB 1.391 39.461 38.000 0.117 0.000 1.409 82 I HN 0.812 nan 8.210 nan 0.000 0.507 83 D N 5.467 125.855 120.400 -0.020 0.000 2.178 83 D HA 0.047 4.687 4.640 0.000 0.000 0.217 83 D C 0.285 176.545 176.300 -0.067 0.000 0.992 83 D CA 1.533 55.511 54.000 -0.037 0.000 0.895 83 D CB 0.481 41.266 40.800 -0.025 0.000 1.031 83 D HN 0.415 nan 8.370 nan 0.000 0.453 84 K N -0.765 119.594 120.400 -0.069 0.000 2.395 84 K HA 0.658 4.978 4.320 0.000 0.000 0.245 84 K C -1.089 175.438 176.600 -0.122 0.000 1.017 84 K CA -0.823 55.412 56.287 -0.087 0.000 0.852 84 K CB 2.485 34.947 32.500 -0.063 0.000 1.311 84 K HN 0.015 nan 8.250 nan 0.000 0.452 85 L N 1.275 122.408 121.223 -0.150 0.000 2.482 85 L HA 0.327 4.667 4.340 0.000 0.000 0.269 85 L C -1.214 175.533 176.870 -0.205 0.000 0.967 85 L CA -0.884 53.814 54.840 -0.236 0.000 0.851 85 L CB 1.939 43.716 42.059 -0.469 0.000 1.242 85 L HN 0.722 nan 8.230 nan 0.000 0.404 86 c N 5.945 124.415 118.600 -0.217 0.000 2.281 86 c HA 0.695 5.265 4.570 0.000 0.000 0.336 86 c C 0.248 174.130 174.090 -0.348 0.000 1.217 86 c CA -0.391 55.792 56.329 -0.242 0.000 1.730 86 c CB -0.432 41.921 42.510 -0.262 0.000 2.338 86 c HN 0.549 nan 8.230 nan 0.000 0.521 87 V N 4.342 124.085 119.914 -0.285 0.000 3.001 87 V HA 0.691 4.811 4.120 0.000 0.000 0.314 87 V C -0.768 175.224 176.094 -0.170 0.000 1.099 87 V CA -0.951 61.202 62.300 -0.244 0.000 0.989 87 V CB 1.681 33.429 31.823 -0.125 0.000 1.040 87 V HN 0.865 nan 8.190 nan 0.000 0.434 88 W N 3.682 124.989 121.300 0.011 0.000 2.387 88 W HA 0.307 4.967 4.660 0.000 0.000 0.310 88 W C 0.642 177.194 176.519 0.054 0.000 1.181 88 W CA -0.189 57.177 57.345 0.035 0.000 1.333 88 W CB 1.033 30.507 29.460 0.023 0.000 1.286 88 W HN 1.027 nan 8.180 nan 0.000 0.455 89 N N 1.113 119.964 118.700 0.251 0.000 2.461 89 N HA -0.188 4.552 4.740 0.000 0.000 0.188 89 N C 0.705 176.311 175.510 0.159 0.000 1.134 89 N CA 0.453 53.615 53.050 0.187 0.000 0.878 89 N CB -0.445 38.151 38.487 0.182 0.000 0.972 89 N HN 0.257 nan 8.380 nan 0.000 0.456 90 N N 0.236 119.045 118.700 0.181 0.000 2.362 90 N HA -0.014 4.726 4.740 0.000 0.000 0.204 90 N C -0.570 174.988 175.510 0.080 0.000 1.166 90 N CA 0.161 53.282 53.050 0.118 0.000 0.831 90 N CB 0.165 38.721 38.487 0.116 0.000 1.008 90 N HN -0.005 nan 8.380 nan 0.000 0.472 91 K N -0.522 119.935 120.400 0.095 0.000 2.443 91 K HA 0.458 4.778 4.320 0.000 0.000 0.251 91 K C -0.971 175.660 176.600 0.052 0.000 0.972 91 K CA -0.438 55.884 56.287 0.058 0.000 0.833 91 K CB 1.783 34.319 32.500 0.061 0.000 1.317 91 K HN -0.084 nan 8.250 nan 0.000 0.441 92 T N 3.267 117.836 114.554 0.025 0.000 2.847 92 T HA 0.405 4.755 4.350 0.000 0.000 0.291 92 T C -2.120 172.578 174.700 -0.003 0.000 0.998 92 T CA -1.119 60.986 62.100 0.008 0.000 0.967 92 T CB 1.627 70.494 68.868 -0.001 0.000 0.954 92 T HN 0.396 nan 8.240 nan 0.000 0.441 93 P HA 0.248 nan 4.420 nan 0.000 0.279 93 P C -0.389 176.933 177.300 0.037 0.000 1.282 93 P CA -0.729 62.354 63.100 -0.028 0.000 0.788 93 P CB 0.748 32.398 31.700 -0.083 0.000 1.139 94 N N -0.175 118.553 118.700 0.047 0.000 2.411 94 N HA 0.040 4.780 4.740 0.000 0.000 0.265 94 N C 0.341 176.015 175.510 0.274 0.000 1.266 94 N CA 0.141 53.297 53.050 0.176 0.000 0.889 94 N CB 0.173 38.777 38.487 0.194 0.000 1.069 94 N HN 0.316 nan 8.380 nan 0.000 0.476 95 S N 3.140 119.004 115.700 0.274 0.000 2.548 95 S HA 0.232 4.702 4.470 0.000 0.000 0.277 95 S C 0.178 174.969 174.600 0.317 0.000 1.315 95 S CA -0.739 57.650 58.200 0.316 0.000 1.050 95 S CB 0.312 63.726 63.200 0.358 0.000 0.918 95 S HN 0.306 nan 8.310 nan 0.000 0.497 96 I N 4.432 125.127 120.570 0.209 0.000 2.496 96 I HA 0.247 4.417 4.170 0.000 0.000 0.285 96 I C 1.040 177.182 176.117 0.041 0.000 1.080 96 I CA -0.217 61.108 61.300 0.040 0.000 1.404 96 I CB 1.234 39.239 38.000 0.008 0.000 1.403 96 I HN 0.853 nan 8.210 nan 0.000 0.539 97 A N 5.170 127.825 122.820 -0.276 0.000 2.070 97 A HA 0.742 5.062 4.320 0.000 0.000 0.202 97 A C 0.714 178.106 177.584 -0.319 0.000 1.277 97 A CA 0.592 52.308 52.037 -0.535 0.000 0.872 97 A CB 0.364 18.498 19.000 -1.443 0.000 0.933 97 A HN 0.742 nan 8.150 nan 0.000 0.475 98 A N -1.018 121.641 122.820 -0.267 0.000 2.610 98 A HA 0.729 5.049 4.320 0.000 0.000 0.291 98 A C -1.409 176.091 177.584 -0.140 0.000 1.086 98 A CA -0.248 51.686 52.037 -0.171 0.000 0.677 98 A CB 0.780 19.677 19.000 -0.172 0.000 1.278 98 A HN 0.706 nan 8.150 nan 0.000 0.414 99 I N 0.685 121.200 120.570 -0.090 0.000 2.752 99 I HA 0.654 4.824 4.170 0.000 0.000 0.295 99 I C -0.566 175.523 176.117 -0.047 0.000 1.219 99 I CA -0.206 61.052 61.300 -0.070 0.000 1.030 99 I CB 2.285 40.262 38.000 -0.037 0.000 1.259 99 I HN 0.987 nan 8.210 nan 0.000 0.423 100 S N 6.960 122.634 115.700 -0.043 0.000 2.548 100 S HA 0.815 5.285 4.470 0.000 0.000 0.286 100 S C -0.999 173.592 174.600 -0.015 0.000 1.098 100 S CA -0.815 57.369 58.200 -0.027 0.000 0.930 100 S CB 2.060 65.241 63.200 -0.032 0.000 1.070 100 S HN 0.612 nan 8.310 nan 0.000 0.480 101 M N 2.020 121.617 119.600 -0.004 0.000 2.326 101 M HA 0.496 4.976 4.480 0.000 0.000 0.292 101 M C -0.890 175.413 176.300 0.005 0.000 1.081 101 M CA -0.206 55.096 55.300 0.004 0.000 0.919 101 M CB 2.538 35.146 32.600 0.014 0.000 1.634 101 M HN 0.879 nan 8.290 nan 0.000 0.451 102 E N 2.202 122.404 120.200 0.004 0.000 2.222 102 E HA 0.388 4.738 4.350 0.000 0.000 0.267 102 E C -1.112 175.492 176.600 0.007 0.000 0.884 102 E CA -0.610 55.794 56.400 0.008 0.000 0.764 102 E CB 1.640 31.343 29.700 0.004 0.000 1.169 102 E HN 0.503 nan 8.360 nan 0.000 0.413 103 K N 4.597 125.005 120.400 0.014 0.000 2.526 103 K HA 0.274 4.594 4.320 0.000 0.000 0.214 103 K C -0.547 176.052 176.600 -0.002 0.000 1.088 103 K CA -0.306 55.984 56.287 0.005 0.000 1.058 103 K CB 0.229 32.738 32.500 0.014 0.000 1.653 103 K HN 0.455 nan 8.250 nan 0.000 0.521 104 L N 1.590 122.798 121.223 -0.024 0.000 2.483 104 L HA 0.116 4.456 4.340 0.000 0.000 0.275 104 L C 0.904 177.668 176.870 -0.177 0.000 1.220 104 L CA 0.443 55.247 54.840 -0.059 0.000 0.833 104 L CB 0.136 42.164 42.059 -0.051 0.000 1.102 104 L HN 0.639 nan 8.230 nan 0.000 0.490 105 A N 2.271 124.861 122.820 -0.384 0.000 6.624 105 A HA 0.068 4.388 4.320 0.000 0.000 0.256 105 A C 1.127 178.358 177.584 -0.588 0.000 2.105 105 A CA 0.308 51.913 52.037 -0.720 0.000 0.727 105 A CB -1.828 16.931 19.000 -0.401 0.000 1.026 105 A HN 2.126 nan 8.150 nan 0.000 0.385 106 G N -2.497 105.998 108.800 -0.508 0.000 2.305 106 G HA2 0.098 4.058 3.960 0.000 0.000 0.287 106 G HA3 0.098 4.058 3.960 0.000 0.000 0.287 106 G C 0.078 174.936 174.900 -0.070 0.000 1.036 106 G CA 1.206 46.175 45.100 -0.218 0.000 0.887 106 G HN 2.381 nan 8.290 nan 0.000 0.505 107 F N 0.000 119.948 119.950 -0.003 0.000 2.286 107 F HA 0.000 4.527 4.527 0.000 0.000 0.279 107 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 107 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 107 F HN 0.000 nan 8.300 nan 0.000 0.574