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 1htl_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 P HA 0.430 nan 4.420 nan 0.000 0.272 2 P C -0.363 176.942 177.300 0.009 0.000 1.240 2 P CA 0.209 63.319 63.100 0.015 0.000 0.791 2 P CB 0.438 32.154 31.700 0.028 0.000 0.978 3 Q N -0.852 118.950 119.800 0.004 0.000 2.073 3 Q HA 0.200 4.539 4.340 -0.000 0.000 0.215 3 Q C -0.332 175.666 176.000 -0.004 0.000 0.776 3 Q CA -0.091 55.712 55.803 0.000 0.000 1.008 3 Q CB 0.815 29.553 28.738 -0.001 0.000 1.196 3 Q HN 0.641 nan 8.270 nan 0.000 0.458 4 T N -3.370 111.180 114.554 -0.006 0.000 2.840 4 T HA 0.374 4.724 4.350 -0.000 0.000 0.317 4 T C 0.422 175.111 174.700 -0.019 0.000 1.401 4 T CA -0.793 61.299 62.100 -0.014 0.000 1.028 4 T CB 1.051 69.910 68.868 -0.015 0.000 1.317 4 T HN 0.097 nan 8.240 nan 0.000 0.495 5 I N 1.192 121.744 120.570 -0.031 0.000 2.361 5 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 5 I C 2.484 178.574 176.117 -0.045 0.000 1.133 5 I CA 2.309 63.581 61.300 -0.047 0.000 1.413 5 I CB -0.150 37.812 38.000 -0.063 0.000 1.073 5 I HN 0.991 nan 8.210 nan 0.000 0.424 6 T N -2.047 112.485 114.554 -0.036 0.000 2.701 6 T HA -0.172 4.178 4.350 -0.000 0.000 0.263 6 T C 1.694 176.385 174.700 -0.016 0.000 1.040 6 T CA 1.421 63.502 62.100 -0.032 0.000 1.147 6 T CB -0.635 68.216 68.868 -0.030 0.000 0.865 6 T HN 0.465 nan 8.240 nan 0.000 0.426 7 E N 0.985 121.180 120.200 -0.009 0.000 2.058 7 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 7 E C 2.219 178.831 176.600 0.019 0.000 0.997 7 E CA 1.308 57.709 56.400 0.002 0.000 0.801 7 E CB -0.330 29.370 29.700 0.001 0.000 0.746 7 E HN 0.452 nan 8.360 nan 0.000 0.450 8 L N 0.350 121.588 121.223 0.024 0.000 2.072 8 L HA -0.122 4.217 4.340 -0.000 0.000 0.205 8 L C 2.490 179.434 176.870 0.123 0.000 1.079 8 L CA 1.112 55.992 54.840 0.068 0.000 0.752 8 L CB -0.162 41.919 42.059 0.038 0.000 0.906 8 L HN 0.240 nan 8.230 nan 0.000 0.436 9 c N -0.900 117.723 118.600 0.037 0.000 2.448 9 c HA -0.030 4.540 4.570 -0.000 0.000 0.280 9 c C 2.750 176.889 174.090 0.082 0.000 1.398 9 c CA 1.056 57.394 56.329 0.015 0.000 1.774 9 c CB -0.893 41.567 42.510 -0.084 0.000 1.888 9 c HN 0.597 nan 8.230 nan 0.000 0.519 10 S N 0.341 116.074 115.700 0.056 0.000 2.607 10 S HA 0.028 4.497 4.470 -0.000 0.000 0.224 10 S C 1.419 176.041 174.600 0.037 0.000 0.969 10 S CA 0.442 58.665 58.200 0.038 0.000 0.927 10 S CB -0.378 62.828 63.200 0.009 0.000 0.772 10 S HN 0.655 nan 8.310 nan 0.000 0.533 11 E N -0.073 120.164 120.200 0.062 0.000 2.474 11 E HA 0.142 4.492 4.350 -0.000 0.000 0.195 11 E C -0.661 175.740 176.600 -0.331 0.000 1.039 11 E CA 0.220 56.555 56.400 -0.108 0.000 0.881 11 E CB 0.376 29.988 29.700 -0.148 0.000 0.970 11 E HN 0.489 nan 8.360 nan 0.000 0.486 12 Y N -0.248 120.071 120.300 0.031 0.000 2.650 12 Y HA 0.428 4.978 4.550 -0.000 0.000 0.331 12 Y C 0.696 176.657 175.900 0.102 0.000 1.082 12 Y CA -0.907 57.248 58.100 0.092 0.000 1.171 12 Y CB 1.097 39.624 38.460 0.112 0.000 1.326 12 Y HN -0.349 nan 8.280 nan 0.000 0.513 13 R N 0.619 121.311 120.500 0.319 0.000 2.589 13 R HA 0.287 4.627 4.340 -0.000 0.000 0.293 13 R C -0.849 175.633 176.300 0.303 0.000 0.963 13 R CA -0.588 55.647 56.100 0.225 0.000 0.905 13 R CB 0.930 31.322 30.300 0.153 0.000 1.144 13 R HN 0.921 nan 8.270 nan 0.000 0.459 14 N N -0.089 118.741 118.700 0.216 0.000 2.816 14 N HA -0.170 4.570 4.740 -0.000 0.000 0.247 14 N C -1.224 174.447 175.510 0.269 0.000 1.100 14 N CA 1.339 54.530 53.050 0.236 0.000 0.687 14 N CB -0.825 37.819 38.487 0.263 0.000 1.003 14 N HN 0.725 nan 8.380 nan 0.000 0.554 15 T N -3.092 111.548 114.554 0.143 0.000 2.841 15 T HA 0.609 4.958 4.350 -0.000 0.000 0.283 15 T C -0.545 174.144 174.700 -0.019 0.000 1.000 15 T CA -0.801 61.303 62.100 0.007 0.000 0.977 15 T CB 2.887 71.688 68.868 -0.112 0.000 0.979 15 T HN 0.209 nan 8.240 nan 0.000 0.446 16 Q N 1.794 121.568 119.800 -0.045 0.000 2.413 16 Q HA 0.585 4.925 4.340 -0.000 0.000 0.276 16 Q C -1.425 174.496 176.000 -0.132 0.000 1.099 16 Q CA -1.158 54.580 55.803 -0.108 0.000 0.814 16 Q CB 1.829 30.468 28.738 -0.164 0.000 1.379 16 Q HN 0.671 nan 8.270 nan 0.000 0.436 17 I N 3.701 124.162 120.570 -0.182 0.000 2.330 17 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 17 I C -1.118 174.890 176.117 -0.182 0.000 1.001 17 I CA -0.377 60.842 61.300 -0.135 0.000 1.193 17 I CB 0.624 38.561 38.000 -0.106 0.000 1.345 17 I HN 0.676 nan 8.210 nan 0.000 0.461 18 Y N 4.037 124.262 120.300 -0.124 0.000 2.342 18 Y HA 0.301 4.851 4.550 -0.000 0.000 0.334 18 Y C 0.802 176.623 175.900 -0.131 0.000 1.067 18 Y CA -0.286 57.753 58.100 -0.102 0.000 1.128 18 Y CB 1.769 40.166 38.460 -0.106 0.000 1.200 18 Y HN 0.367 nan 8.280 nan 0.000 0.464 19 T N 5.270 119.859 114.554 0.058 0.000 2.756 19 T HA 0.326 4.676 4.350 -0.000 0.000 0.290 19 T C 0.838 175.516 174.700 -0.037 0.000 0.985 19 T CA -0.372 61.720 62.100 -0.013 0.000 0.955 19 T CB 0.520 69.378 68.868 -0.018 0.000 0.930 19 T HN 0.469 nan 8.240 nan 0.000 0.451 20 I N 2.324 122.825 120.570 -0.115 0.000 2.681 20 I HA 0.135 4.305 4.170 -0.000 0.000 0.247 20 I C 1.607 177.672 176.117 -0.086 0.000 1.091 20 I CA 0.573 61.756 61.300 -0.195 0.000 1.442 20 I CB -0.933 36.772 38.000 -0.491 0.000 1.219 20 I HN 0.825 nan 8.210 nan 0.000 0.451 21 N N 2.251 120.921 118.700 -0.050 0.000 2.721 21 N HA -0.222 4.517 4.740 -0.000 0.000 0.249 21 N C -0.584 174.943 175.510 0.029 0.000 1.072 21 N CA 0.619 53.667 53.050 -0.003 0.000 0.710 21 N CB -0.437 38.048 38.487 -0.004 0.000 0.993 21 N HN 0.502 nan 8.380 nan 0.000 0.547 22 D N -0.116 120.322 120.400 0.063 0.000 2.602 22 D HA 0.313 4.953 4.640 -0.000 0.000 0.236 22 D C -0.852 175.603 176.300 0.259 0.000 1.209 22 D CA -0.659 53.428 54.000 0.145 0.000 0.831 22 D CB 1.229 42.137 40.800 0.180 0.000 1.478 22 D HN 0.301 nan 8.370 nan 0.000 0.438 23 K N 1.549 122.083 120.400 0.223 0.000 2.090 23 K HA 0.474 4.794 4.320 -0.000 0.000 0.250 23 K C 0.219 176.948 176.600 0.216 0.000 1.004 23 K CA -0.716 55.690 56.287 0.198 0.000 0.919 23 K CB 0.947 33.494 32.500 0.079 0.000 1.045 23 K HN 0.411 nan 8.250 nan 0.000 0.471 24 I N 1.599 122.208 120.570 0.065 0.000 2.993 24 I HA -0.144 4.026 4.170 -0.000 0.000 0.286 24 I C 1.170 177.268 176.117 -0.032 0.000 1.215 24 I CA -0.022 61.142 61.300 -0.227 0.000 1.393 24 I CB 0.470 38.434 38.000 -0.060 0.000 1.371 24 I HN 0.691 nan 8.210 nan 0.000 0.602 25 L N 3.959 125.113 121.223 -0.115 0.000 2.435 25 L HA 0.208 4.548 4.340 -0.000 0.000 0.195 25 L C 0.781 177.705 176.870 0.089 0.000 1.072 25 L CA 0.799 55.660 54.840 0.035 0.000 0.833 25 L CB 0.302 42.366 42.059 0.009 0.000 1.081 25 L HN 0.675 nan 8.230 nan 0.000 0.485 26 S N -1.574 114.088 115.700 -0.063 0.000 2.600 26 S HA 0.527 4.997 4.470 -0.000 0.000 0.300 26 S C -1.426 173.018 174.600 -0.261 0.000 1.087 26 S CA -0.462 57.656 58.200 -0.136 0.000 0.965 26 S CB 1.464 64.599 63.200 -0.108 0.000 1.089 26 S HN 0.205 nan 8.310 nan 0.000 0.496 27 Y N 1.359 121.339 120.300 -0.533 0.000 2.361 27 Y HA 0.559 5.109 4.550 -0.000 0.000 0.328 27 Y C -1.024 174.690 175.900 -0.310 0.000 1.044 27 Y CA -0.169 57.629 58.100 -0.504 0.000 1.085 27 Y CB 1.829 39.776 38.460 -0.854 0.000 1.194 27 Y HN 0.796 nan 8.280 nan 0.000 0.438 28 T N 6.139 120.255 114.554 -0.729 0.000 2.863 28 T HA 0.390 4.740 4.350 -0.000 0.000 0.285 28 T C -1.479 172.791 174.700 -0.715 0.000 1.009 28 T CA -0.803 60.974 62.100 -0.538 0.000 0.989 28 T CB 1.698 70.390 68.868 -0.294 0.000 1.004 28 T HN 0.667 nan 8.240 nan 0.000 0.455 29 E N 1.360 121.289 120.200 -0.451 0.000 2.275 29 E HA 0.521 4.871 4.350 -0.000 0.000 0.270 29 E C -1.470 175.046 176.600 -0.140 0.000 0.882 29 E CA -0.553 55.663 56.400 -0.306 0.000 0.758 29 E CB 1.639 31.234 29.700 -0.175 0.000 1.195 29 E HN 0.534 nan 8.360 nan 0.000 0.419 30 S N 4.586 120.223 115.700 -0.104 0.000 2.502 30 S HA 0.306 4.776 4.470 -0.000 0.000 0.304 30 S C 0.228 174.806 174.600 -0.036 0.000 1.097 30 S CA -0.634 57.528 58.200 -0.063 0.000 1.045 30 S CB 1.266 64.428 63.200 -0.063 0.000 1.019 30 S HN 0.781 nan 8.310 nan 0.000 0.481 31 M N 5.026 124.612 119.600 -0.024 0.000 2.382 31 M HA 0.449 4.929 4.480 -0.000 0.000 0.247 31 M C 0.631 176.924 176.300 -0.013 0.000 1.104 31 M CA -0.098 55.195 55.300 -0.013 0.000 1.030 31 M CB -0.224 32.373 32.600 -0.006 0.000 1.424 31 M HN 0.743 nan 8.290 nan 0.000 0.486 32 A N 1.921 124.730 122.820 -0.018 0.000 2.573 32 A HA 0.294 4.614 4.320 -0.000 0.000 0.250 32 A C 0.863 178.440 177.584 -0.012 0.000 1.049 32 A CA 0.603 52.631 52.037 -0.016 0.000 0.767 32 A CB -0.784 18.203 19.000 -0.021 0.000 0.965 32 A HN 0.671 nan 8.150 nan 0.000 0.514 33 G N 2.289 111.084 108.800 -0.008 0.000 2.298 33 G HA2 0.347 4.307 3.960 -0.000 0.000 0.284 33 G HA3 0.347 4.307 3.960 -0.000 0.000 0.284 33 G C 0.782 175.679 174.900 -0.005 0.000 1.013 33 G CA 0.438 45.534 45.100 -0.005 0.000 1.365 33 G HN 0.921 nan 8.290 nan 0.000 0.415 34 K N 0.482 120.879 120.400 -0.004 0.000 3.512 34 K HA -0.114 4.205 4.320 -0.000 0.000 0.236 34 K C 1.183 177.780 176.600 -0.004 0.000 1.090 34 K CA 0.534 56.820 56.287 -0.002 0.000 0.977 34 K CB -0.686 31.812 32.500 -0.003 0.000 1.420 34 K HN 0.514 nan 8.250 nan 0.000 0.605 35 R N 1.862 122.356 120.500 -0.009 0.000 2.700 35 R HA 0.186 4.526 4.340 -0.000 0.000 0.399 35 R C -0.971 175.317 176.300 -0.020 0.000 1.115 35 R CA -0.092 55.999 56.100 -0.015 0.000 1.058 35 R CB 0.346 30.633 30.300 -0.021 0.000 1.389 35 R HN 0.049 nan 8.270 nan 0.000 0.582 36 E N 1.813 122.004 120.200 -0.014 0.000 1.939 36 E HA 0.065 4.415 4.350 -0.000 0.000 0.259 36 E C 0.274 176.861 176.600 -0.023 0.000 1.259 36 E CA 0.458 56.848 56.400 -0.017 0.000 0.971 36 E CB 0.053 29.749 29.700 -0.008 0.000 1.055 36 E HN 0.325 nan 8.360 nan 0.000 0.420 37 M N -1.018 118.559 119.600 -0.039 0.000 2.813 37 M HA 0.648 5.128 4.480 -0.000 0.000 0.270 37 M C -1.431 174.814 176.300 -0.091 0.000 1.267 37 M CA -1.193 54.079 55.300 -0.047 0.000 0.822 37 M CB 1.524 34.100 32.600 -0.038 0.000 1.671 37 M HN -0.035 nan 8.290 nan 0.000 0.468 38 V N 1.693 121.548 119.914 -0.098 0.000 2.656 38 V HA 0.663 4.783 4.120 -0.000 0.000 0.307 38 V C -0.871 175.130 176.094 -0.155 0.000 1.051 38 V CA -0.520 61.664 62.300 -0.193 0.000 0.893 38 V CB 2.218 33.963 31.823 -0.129 0.000 0.999 38 V HN 0.727 nan 8.190 nan 0.000 0.426 39 I N 5.750 126.177 120.570 -0.238 0.000 2.498 39 I HA 0.631 4.801 4.170 -0.000 0.000 0.290 39 I C -0.599 175.409 176.117 -0.181 0.000 1.032 39 I CA -0.627 60.582 61.300 -0.152 0.000 1.073 39 I CB 1.944 39.856 38.000 -0.146 0.000 1.251 39 I HN 0.604 nan 8.210 nan 0.000 0.426 40 I N 2.184 122.704 120.570 -0.083 0.000 2.892 40 I HA 0.876 5.046 4.170 -0.000 0.000 0.306 40 I C -0.477 175.563 176.117 -0.128 0.000 1.078 40 I CA -0.440 60.785 61.300 -0.124 0.000 1.032 40 I CB 2.546 40.490 38.000 -0.093 0.000 1.229 40 I HN 0.604 nan 8.210 nan 0.000 0.435 41 T N 0.077 114.489 114.554 -0.237 0.000 2.900 41 T HA 0.715 5.065 4.350 -0.000 0.000 0.303 41 T C -0.992 173.545 174.700 -0.272 0.000 1.142 41 T CA -0.489 61.519 62.100 -0.154 0.000 1.007 41 T CB 1.659 70.467 68.868 -0.100 0.000 1.156 41 T HN 0.513 nan 8.240 nan 0.000 0.490 42 F N 0.303 120.257 119.950 0.007 0.000 2.712 42 F HA 0.607 5.134 4.527 -0.000 0.000 0.367 42 F C 1.807 177.618 175.800 0.018 0.000 1.132 42 F CA -1.322 56.704 58.000 0.043 0.000 1.066 42 F CB 1.284 40.327 39.000 0.073 0.000 1.416 42 F HN 0.458 nan 8.300 nan 0.000 0.515 43 K N 0.006 120.562 120.400 0.259 0.000 2.167 43 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 43 K C 1.915 178.580 176.600 0.108 0.000 1.052 43 K CA 1.397 57.766 56.287 0.137 0.000 0.956 43 K CB -0.363 32.206 32.500 0.115 0.000 0.735 43 K HN 0.675 nan 8.250 nan 0.000 0.451 44 S N 0.094 115.867 115.700 0.123 0.000 2.420 44 S HA -0.124 4.346 4.470 -0.000 0.000 0.237 44 S C 1.478 176.106 174.600 0.046 0.000 1.023 44 S CA 1.199 59.441 58.200 0.070 0.000 0.991 44 S CB -0.466 62.764 63.200 0.050 0.000 0.792 44 S HN 0.452 nan 8.310 nan 0.000 0.488 45 G N 0.997 109.828 108.800 0.052 0.000 2.141 45 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.195 45 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.195 45 G C -0.466 174.394 174.900 -0.066 0.000 1.012 45 G CA -0.110 44.991 45.100 0.002 0.000 0.696 45 G HN 0.626 nan 8.290 nan 0.000 0.508 46 E N 0.525 120.664 120.200 -0.102 0.000 2.179 46 E HA 0.587 4.937 4.350 -0.000 0.000 0.275 46 E C -0.728 175.578 176.600 -0.491 0.000 0.945 46 E CA -0.552 55.615 56.400 -0.389 0.000 0.792 46 E CB 1.863 31.234 29.700 -0.548 0.000 1.125 46 E HN 0.074 nan 8.360 nan 0.000 0.397 47 T N 3.041 117.196 114.554 -0.665 0.000 2.786 47 T HA 0.492 4.842 4.350 -0.000 0.000 0.283 47 T C -0.906 173.434 174.700 -0.601 0.000 0.992 47 T CA -0.490 61.333 62.100 -0.462 0.000 0.954 47 T CB 0.095 68.819 68.868 -0.240 0.000 0.934 47 T HN 0.221 nan 8.240 nan 0.000 0.440 48 F N 1.985 121.945 119.950 0.017 0.000 2.579 48 F HA 0.637 5.164 4.527 0.000 0.000 0.324 48 F C 0.351 176.153 175.800 0.005 0.000 1.058 48 F CA -1.099 56.910 58.000 0.015 0.000 0.944 48 F CB 1.827 40.854 39.000 0.044 0.000 1.245 48 F HN 0.472 nan 8.300 nan 0.000 0.477 49 Q N -0.056 119.875 119.800 0.219 0.000 2.484 49 Q HA 0.829 5.169 4.340 -0.000 0.000 0.285 49 Q C -2.186 173.880 176.000 0.110 0.000 1.097 49 Q CA -1.086 54.781 55.803 0.108 0.000 0.802 49 Q CB 2.467 31.246 28.738 0.068 0.000 1.444 49 Q HN 0.428 nan 8.270 nan 0.000 0.429 50 V N 2.213 122.163 119.914 0.060 0.000 2.398 50 V HA 0.216 4.336 4.120 -0.000 0.000 0.286 50 V C -0.072 176.044 176.094 0.036 0.000 1.026 50 V CA -0.625 61.709 62.300 0.055 0.000 0.868 50 V CB 1.152 32.992 31.823 0.029 0.000 0.982 50 V HN 0.897 nan 8.190 nan 0.000 0.443 51 E N 4.279 124.508 120.200 0.048 0.000 2.392 51 E HA 0.398 4.748 4.350 -0.000 0.000 0.259 51 E C -0.545 176.051 176.600 -0.006 0.000 1.108 51 E CA -0.719 55.701 56.400 0.033 0.000 0.916 51 E CB 1.027 30.766 29.700 0.065 0.000 0.989 51 E HN 0.327 nan 8.360 nan 0.000 0.432 52 V N 2.853 122.777 119.914 0.017 0.000 2.843 52 V HA 0.096 4.216 4.120 -0.000 0.000 0.305 52 V C -1.917 174.194 176.094 0.029 0.000 1.065 52 V CA -1.112 61.195 62.300 0.013 0.000 1.116 52 V CB 0.345 32.183 31.823 0.024 0.000 0.968 52 V HN 0.747 nan 8.190 nan 0.000 0.487 53 P HA 0.501 nan 4.420 nan 0.000 0.280 53 P C -0.023 177.369 177.300 0.153 0.000 1.244 53 P CA 0.235 63.365 63.100 0.050 0.000 0.784 53 P CB 1.082 32.784 31.700 0.003 0.000 0.913 54 G N -0.052 108.933 108.800 0.308 0.000 2.682 54 G HA2 0.361 4.321 3.960 -0.000 0.000 0.290 54 G HA3 0.361 4.321 3.960 -0.000 0.000 0.290 54 G C 0.692 175.635 174.900 0.073 0.000 1.425 54 G CA -0.365 44.815 45.100 0.134 0.000 0.807 54 G HN 0.334 nan 8.290 nan 0.000 0.482 55 S N -0.432 115.270 115.700 0.004 0.000 2.465 55 S HA -0.211 4.259 4.470 -0.000 0.000 0.241 55 S C 1.893 176.453 174.600 -0.067 0.000 1.000 55 S CA 1.955 60.144 58.200 -0.017 0.000 0.964 55 S CB -0.186 63.001 63.200 -0.021 0.000 0.763 55 S HN 0.751 nan 8.310 nan 0.000 0.512 56 Q N 1.196 120.892 119.800 -0.175 0.000 2.311 56 Q HA -0.063 4.276 4.340 -0.000 0.000 0.203 56 Q C -0.165 175.672 176.000 -0.271 0.000 0.954 56 Q CA 0.803 56.450 55.803 -0.260 0.000 0.885 56 Q CB -0.741 27.768 28.738 -0.381 0.000 0.963 56 Q HN 0.684 nan 8.270 nan 0.000 0.471 57 H N 1.738 120.797 119.070 -0.019 0.000 2.782 57 H HA 0.301 4.857 4.556 -0.000 0.000 0.285 57 H C 0.229 175.561 175.328 0.007 0.000 1.093 57 H CA -0.613 55.432 56.048 -0.005 0.000 1.410 57 H CB 0.255 30.015 29.762 -0.003 0.000 1.439 57 H HN 0.126 nan 8.280 nan 0.000 0.469 58 I N 1.783 122.423 120.570 0.117 0.000 2.872 58 I HA -0.192 3.978 4.170 -0.000 0.000 0.291 58 I C 1.791 177.957 176.117 0.082 0.000 1.216 58 I CA 0.371 61.717 61.300 0.078 0.000 1.424 58 I CB 0.374 38.417 38.000 0.071 0.000 1.351 58 I HN 0.547 nan 8.210 nan 0.000 0.592 59 D N 2.273 122.708 120.400 0.058 0.000 2.239 59 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 59 D C 1.943 178.272 176.300 0.047 0.000 0.993 59 D CA 1.887 55.916 54.000 0.048 0.000 0.874 59 D CB 0.258 41.079 40.800 0.035 0.000 0.922 59 D HN 0.722 nan 8.370 nan 0.000 0.464 60 S N -0.564 115.167 115.700 0.052 0.000 2.368 60 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 60 S C 1.926 176.558 174.600 0.053 0.000 1.029 60 S CA 0.602 58.832 58.200 0.050 0.000 0.988 60 S CB -0.392 62.840 63.200 0.053 0.000 0.838 60 S HN 0.333 nan 8.310 nan 0.000 0.462 61 Q N 0.679 120.523 119.800 0.073 0.000 2.297 61 Q HA 0.031 4.371 4.340 -0.000 0.000 0.204 61 Q C 1.939 177.948 176.000 0.016 0.000 0.962 61 Q CA 0.707 56.550 55.803 0.067 0.000 0.879 61 Q CB -0.009 28.805 28.738 0.128 0.000 0.947 61 Q HN 0.439 nan 8.270 nan 0.000 0.462 62 K N 0.756 121.173 120.400 0.028 0.000 1.991 62 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 62 K C 1.821 178.419 176.600 -0.004 0.000 1.049 62 K CA 1.461 57.749 56.287 0.002 0.000 0.932 62 K CB 0.138 32.654 32.500 0.027 0.000 0.717 62 K HN 0.013 nan 8.250 nan 0.000 0.441 63 K N -0.355 120.052 120.400 0.011 0.000 2.147 63 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 63 K C 2.087 178.691 176.600 0.007 0.000 1.049 63 K CA 1.198 57.491 56.287 0.010 0.000 0.936 63 K CB -0.121 32.388 32.500 0.015 0.000 0.722 63 K HN 0.176 nan 8.250 nan 0.000 0.446 64 A N 1.400 124.226 122.820 0.010 0.000 1.969 64 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 64 A C 2.067 179.650 177.584 -0.001 0.000 1.169 64 A CA 1.002 53.044 52.037 0.010 0.000 0.635 64 A CB -0.434 18.579 19.000 0.022 0.000 0.810 64 A HN 0.154 nan 8.150 nan 0.000 0.445 65 I N -0.280 120.277 120.570 -0.021 0.000 2.252 65 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 65 I C 2.266 178.373 176.117 -0.018 0.000 1.102 65 I CA 1.129 62.404 61.300 -0.040 0.000 1.385 65 I CB -0.217 37.716 38.000 -0.112 0.000 1.064 65 I HN 0.311 nan 8.210 nan 0.000 0.414 66 E N 0.409 120.603 120.200 -0.011 0.000 2.152 66 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 66 E C 2.105 178.712 176.600 0.012 0.000 0.983 66 E CA 0.705 57.107 56.400 0.003 0.000 0.818 66 E CB -0.271 29.431 29.700 0.004 0.000 0.758 66 E HN 0.467 nan 8.360 nan 0.000 0.467 67 R N 0.439 120.945 120.500 0.010 0.000 2.075 67 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 67 R C 2.322 178.634 176.300 0.019 0.000 1.126 67 R CA 1.402 57.510 56.100 0.014 0.000 0.963 67 R CB -0.187 30.119 30.300 0.010 0.000 0.858 67 R HN 0.021 nan 8.270 nan 0.000 0.435 68 M N 1.411 121.021 119.600 0.017 0.000 2.108 68 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 68 M C 1.562 177.890 176.300 0.046 0.000 1.066 68 M CA 1.855 57.170 55.300 0.025 0.000 1.107 68 M CB -0.041 32.570 32.600 0.018 0.000 1.356 68 M HN 0.048 nan 8.290 nan 0.000 0.406 69 K N -0.425 120.005 120.400 0.049 0.000 2.211 69 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 69 K C 1.478 178.135 176.600 0.095 0.000 1.050 69 K CA 1.267 57.603 56.287 0.083 0.000 0.945 69 K CB -0.278 32.262 32.500 0.066 0.000 0.732 69 K HN 0.406 nan 8.250 nan 0.000 0.451 70 D N 0.122 120.556 120.400 0.057 0.000 2.123 70 D HA -0.074 4.565 4.640 -0.000 0.000 0.200 70 D C 1.817 178.137 176.300 0.034 0.000 0.976 70 D CA 1.199 55.223 54.000 0.040 0.000 0.831 70 D CB -0.205 40.610 40.800 0.025 0.000 0.974 70 D HN 0.070 nan 8.370 nan 0.000 0.469 71 T N 1.195 115.771 114.554 0.037 0.000 2.777 71 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 71 T C 2.207 176.938 174.700 0.051 0.000 1.040 71 T CA 0.560 62.681 62.100 0.034 0.000 1.141 71 T CB -0.217 68.669 68.868 0.030 0.000 0.868 71 T HN 0.105 nan 8.240 nan 0.000 0.444 72 L N 0.452 121.725 121.223 0.083 0.000 2.141 72 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 72 L C 2.826 179.761 176.870 0.108 0.000 1.094 72 L CA 1.142 56.058 54.840 0.126 0.000 0.763 72 L CB -0.467 41.694 42.059 0.171 0.000 0.908 72 L HN 0.169 nan 8.230 nan 0.000 0.437 73 R N 0.524 121.053 120.500 0.049 0.000 2.062 73 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 73 R C 2.257 178.483 176.300 -0.122 0.000 1.136 73 R CA 1.645 57.633 56.100 -0.188 0.000 0.948 73 R CB -0.224 29.996 30.300 -0.133 0.000 0.845 73 R HN 0.179 nan 8.270 nan 0.000 0.430 74 I N 0.868 121.410 120.570 -0.047 0.000 2.676 74 I HA -0.109 4.060 4.170 -0.000 0.000 0.259 74 I C 1.438 177.539 176.117 -0.027 0.000 1.194 74 I CA 1.472 62.748 61.300 -0.039 0.000 1.473 74 I CB -0.013 37.971 38.000 -0.026 0.000 1.096 74 I HN 0.168 nan 8.210 nan 0.000 0.443 75 T N -0.485 114.072 114.554 0.006 0.000 2.857 75 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 75 T C 1.652 176.357 174.700 0.009 0.000 1.048 75 T CA 1.679 63.791 62.100 0.019 0.000 1.139 75 T CB -0.445 68.457 68.868 0.058 0.000 0.874 75 T HN 0.458 nan 8.240 nan 0.000 0.455 76 Y N 2.030 122.279 120.300 -0.085 0.000 2.089 76 Y HA -0.052 4.498 4.550 -0.000 0.000 0.282 76 Y C 1.996 177.834 175.900 -0.104 0.000 1.139 76 Y CA 1.108 59.145 58.100 -0.105 0.000 1.123 76 Y CB -0.709 37.647 38.460 -0.173 0.000 0.980 76 Y HN 0.075 nan 8.280 nan 0.000 0.493 77 L N -0.064 120.996 121.223 -0.272 0.000 2.043 77 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 77 L C 2.512 179.233 176.870 -0.249 0.000 1.075 77 L CA 2.248 56.910 54.840 -0.296 0.000 0.752 77 L CB -1.195 40.790 42.059 -0.125 0.000 0.891 77 L HN 0.460 nan 8.230 nan 0.000 0.432 78 T N -3.995 110.462 114.554 -0.162 0.000 3.072 78 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 78 T C 0.789 175.413 174.700 -0.127 0.000 1.127 78 T CA 0.460 62.490 62.100 -0.116 0.000 1.107 78 T CB -0.179 68.649 68.868 -0.067 0.000 0.910 78 T HN 0.441 nan 8.240 nan 0.000 0.513 79 E N 0.522 120.612 120.200 -0.185 0.000 2.637 79 E HA -0.137 4.213 4.350 -0.000 0.000 0.265 79 E C -0.767 175.795 176.600 -0.063 0.000 1.073 79 E CA 0.401 56.707 56.400 -0.157 0.000 0.778 79 E CB -2.133 27.479 29.700 -0.147 0.000 1.362 79 E HN 0.519 nan 8.360 nan 0.000 0.413 80 T N 1.136 115.666 114.554 -0.039 0.000 2.870 80 T HA 0.073 4.422 4.350 -0.000 0.000 0.300 80 T C 0.355 175.081 174.700 0.042 0.000 0.989 80 T CA -0.070 62.031 62.100 0.001 0.000 1.139 80 T CB 0.878 69.748 68.868 0.003 0.000 0.920 80 T HN 0.062 nan 8.240 nan 0.000 0.537 81 K N 4.222 124.649 120.400 0.044 0.000 2.383 81 K HA 0.212 4.532 4.320 -0.000 0.000 0.286 81 K C -0.115 176.533 176.600 0.080 0.000 1.051 81 K CA -0.103 56.227 56.287 0.071 0.000 0.974 81 K CB 0.290 32.818 32.500 0.046 0.000 0.968 81 K HN 0.563 nan 8.250 nan 0.000 0.475 82 I N 3.516 124.165 120.570 0.132 0.000 2.396 82 I HA -0.047 4.123 4.170 -0.000 0.000 0.292 82 I C 1.159 177.297 176.117 0.036 0.000 0.999 82 I CA -0.151 61.214 61.300 0.108 0.000 1.310 82 I CB 1.384 39.510 38.000 0.211 0.000 1.404 82 I HN 0.737 nan 8.210 nan 0.000 0.496 83 D N 5.007 125.410 120.400 0.004 0.000 2.232 83 D HA 0.088 4.727 4.640 -0.000 0.000 0.220 83 D C 0.018 176.288 176.300 -0.050 0.000 0.982 83 D CA 1.454 55.442 54.000 -0.019 0.000 0.892 83 D CB 0.546 41.338 40.800 -0.015 0.000 1.040 83 D HN 0.414 nan 8.370 nan 0.000 0.463 84 K N -0.552 119.813 120.400 -0.059 0.000 2.508 84 K HA 0.544 4.864 4.320 -0.000 0.000 0.260 84 K C -1.189 175.345 176.600 -0.112 0.000 0.949 84 K CA -0.616 55.622 56.287 -0.081 0.000 0.834 84 K CB 2.798 35.261 32.500 -0.062 0.000 1.365 84 K HN -0.075 nan 8.250 nan 0.000 0.437 85 L N 1.759 122.890 121.223 -0.153 0.000 2.372 85 L HA 0.393 4.733 4.340 -0.000 0.000 0.274 85 L C -0.760 175.994 176.870 -0.195 0.000 0.988 85 L CA -0.999 53.704 54.840 -0.229 0.000 0.833 85 L CB 1.804 43.585 42.059 -0.463 0.000 1.236 85 L HN 0.734 nan 8.230 nan 0.000 0.410 86 c N 5.845 124.321 118.600 -0.206 0.000 2.482 86 c HA 0.651 5.221 4.570 -0.000 0.000 0.378 86 c C 0.307 174.222 174.090 -0.292 0.000 1.284 86 c CA -0.382 55.813 56.329 -0.225 0.000 1.826 86 c CB -0.258 42.092 42.510 -0.267 0.000 2.473 86 c HN 0.594 nan 8.230 nan 0.000 0.562 87 V N 4.850 124.645 119.914 -0.197 0.000 2.962 87 V HA 0.658 4.778 4.120 -0.000 0.000 0.313 87 V C -0.857 175.202 176.094 -0.058 0.000 1.099 87 V CA -0.894 61.321 62.300 -0.142 0.000 0.971 87 V CB 1.699 33.522 31.823 -0.001 0.000 1.028 87 V HN 0.910 nan 8.190 nan 0.000 0.430 88 W N 4.425 125.766 121.300 0.067 0.000 2.507 88 W HA 0.292 4.952 4.660 -0.000 0.000 0.334 88 W C 0.893 177.483 176.519 0.118 0.000 1.165 88 W CA -0.192 57.200 57.345 0.077 0.000 1.460 88 W CB 0.825 30.320 29.460 0.058 0.000 1.404 88 W HN 1.039 nan 8.180 nan 0.000 0.435 89 N N 1.173 120.059 118.700 0.311 0.000 2.571 89 N HA -0.210 4.529 4.740 -0.000 0.000 0.189 89 N C 0.586 176.217 175.510 0.202 0.000 1.154 89 N CA 0.547 53.752 53.050 0.257 0.000 0.907 89 N CB -0.666 37.946 38.487 0.208 0.000 0.977 89 N HN 0.486 nan 8.380 nan 0.000 0.449 90 N N -0.667 118.157 118.700 0.207 0.000 2.313 90 N HA 0.049 4.789 4.740 -0.000 0.000 0.207 90 N C -0.612 174.958 175.510 0.100 0.000 1.141 90 N CA -0.262 52.867 53.050 0.132 0.000 0.830 90 N CB 0.246 38.798 38.487 0.109 0.000 1.008 90 N HN 0.059 nan 8.380 nan 0.000 0.481 91 K N -0.887 119.588 120.400 0.125 0.000 2.527 91 K HA 0.336 4.656 4.320 -0.000 0.000 0.260 91 K C -1.420 175.241 176.600 0.100 0.000 0.937 91 K CA -0.769 55.572 56.287 0.091 0.000 0.826 91 K CB 2.228 34.780 32.500 0.086 0.000 1.359 91 K HN -0.107 nan 8.250 nan 0.000 0.434 92 T N 3.543 118.136 114.554 0.065 0.000 2.786 92 T HA 0.388 4.737 4.350 -0.000 0.000 0.283 92 T C -2.251 172.468 174.700 0.033 0.000 0.992 92 T CA -1.266 60.864 62.100 0.050 0.000 0.954 92 T CB 1.220 70.107 68.868 0.031 0.000 0.934 92 T HN 0.419 nan 8.240 nan 0.000 0.440 93 P HA 0.274 nan 4.420 nan 0.000 0.274 93 P C -0.413 176.963 177.300 0.125 0.000 1.256 93 P CA -0.750 62.368 63.100 0.030 0.000 0.795 93 P CB 0.595 32.280 31.700 -0.025 0.000 1.038 94 N N -0.070 118.745 118.700 0.191 0.000 2.356 94 N HA -0.012 4.728 4.740 -0.000 0.000 0.252 94 N C 0.165 175.883 175.510 0.347 0.000 1.241 94 N CA 0.568 53.818 53.050 0.332 0.000 0.861 94 N CB -0.256 38.529 38.487 0.496 0.000 1.075 94 N HN 0.266 nan 8.380 nan 0.000 0.461 95 S N 1.889 117.785 115.700 0.327 0.000 2.465 95 S HA 0.345 4.815 4.470 -0.000 0.000 0.279 95 S C 0.580 175.337 174.600 0.262 0.000 1.201 95 S CA -0.668 57.734 58.200 0.336 0.000 1.053 95 S CB 0.138 63.629 63.200 0.484 0.000 0.953 95 S HN 0.288 nan 8.310 nan 0.000 0.488 96 I N 3.740 124.399 120.570 0.149 0.000 2.556 96 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 96 I C 1.068 177.141 176.117 -0.073 0.000 1.114 96 I CA -0.100 61.187 61.300 -0.022 0.000 1.418 96 I CB 1.063 39.049 38.000 -0.023 0.000 1.394 96 I HN 0.795 nan 8.210 nan 0.000 0.552 97 A N 5.192 127.810 122.820 -0.337 0.000 2.026 97 A HA 0.718 5.038 4.320 -0.000 0.000 0.198 97 A C 0.711 178.083 177.584 -0.355 0.000 1.390 97 A CA 0.639 52.332 52.037 -0.574 0.000 0.915 97 A CB 0.326 18.558 19.000 -1.281 0.000 0.974 97 A HN 0.731 nan 8.150 nan 0.000 0.477 98 A N -1.017 121.628 122.820 -0.292 0.000 2.593 98 A HA 0.806 5.126 4.320 -0.000 0.000 0.290 98 A C -1.238 176.257 177.584 -0.149 0.000 1.126 98 A CA -0.307 51.613 52.037 -0.195 0.000 0.695 98 A CB 0.984 19.864 19.000 -0.199 0.000 1.290 98 A HN 0.833 nan 8.150 nan 0.000 0.414 99 I N 0.072 120.583 120.570 -0.099 0.000 2.842 99 I HA 0.581 4.751 4.170 -0.000 0.000 0.297 99 I C -1.067 175.022 176.117 -0.047 0.000 1.380 99 I CA -0.134 61.124 61.300 -0.071 0.000 1.018 99 I CB 2.278 40.257 38.000 -0.036 0.000 1.311 99 I HN 0.964 nan 8.210 nan 0.000 0.439 100 S N 6.580 122.258 115.700 -0.037 0.000 2.549 100 S HA 0.842 5.312 4.470 -0.000 0.000 0.280 100 S C -0.933 173.662 174.600 -0.009 0.000 1.109 100 S CA -0.905 57.281 58.200 -0.025 0.000 0.905 100 S CB 2.135 65.315 63.200 -0.032 0.000 1.081 100 S HN 0.602 nan 8.310 nan 0.000 0.477 101 M N 1.666 121.265 119.600 -0.002 0.000 2.572 101 M HA 0.622 5.102 4.480 -0.000 0.000 0.299 101 M C -0.858 175.444 176.300 0.002 0.000 1.205 101 M CA -0.508 54.796 55.300 0.007 0.000 0.876 101 M CB 2.790 35.398 32.600 0.015 0.000 1.728 101 M HN 0.813 nan 8.290 nan 0.000 0.458 102 K N 1.569 121.971 120.400 0.004 0.000 2.527 102 K HA 0.671 4.991 4.320 -0.000 0.000 0.260 102 K C -1.209 175.392 176.600 0.002 0.000 0.937 102 K CA -0.378 55.910 56.287 0.001 0.000 0.826 102 K CB 2.196 34.695 32.500 -0.003 0.000 1.359 102 K HN 0.886 nan 8.250 nan 0.000 0.434 103 N N 0.000 118.700 118.700 0.000 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 103 N CB 0.000 38.487 38.487 0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667