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 2j98_1_B DATA FIRST_RESID 5 DATA SEQUENCE KPGKMKVKAT KGEGDGGITS EGNALYNNEG GRAFMYAYVT TKPGMKYVKW DATA SEQUENCE EHDSGVVTVE LEPPARFVID TPTGPQIKYL YFVKNLNNLR RGAVLGYIGA DATA SEQUENCE TV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.604 176.600 0.007 0.000 0.988 5 K CA 0.000 56.291 56.287 0.006 0.000 0.838 5 K CB 0.000 32.508 32.500 0.014 0.000 1.064 6 P HA -0.139 nan 4.420 nan 0.000 0.220 6 P C 1.231 178.561 177.300 0.049 0.000 1.144 6 P CA 1.850 64.990 63.100 0.068 0.000 0.800 6 P CB -0.112 31.614 31.700 0.044 0.000 0.772 7 G N 0.314 109.127 108.800 0.021 0.000 2.432 7 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 7 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 7 G C 0.827 175.720 174.900 -0.012 0.000 1.135 7 G CA 0.194 45.305 45.100 0.019 0.000 0.767 7 G HN 0.295 nan 8.290 nan 0.000 0.550 8 K N 1.627 122.001 120.400 -0.045 0.000 2.686 8 K HA 0.160 4.480 4.320 0.000 0.000 0.244 8 K C 0.145 176.629 176.600 -0.194 0.000 1.262 8 K CA -0.134 56.104 56.287 -0.082 0.000 1.199 8 K CB -0.069 32.393 32.500 -0.064 0.000 1.428 8 K HN 0.189 nan 8.250 nan 0.000 0.247 9 M N 1.628 121.090 119.600 -0.230 0.000 2.217 9 M HA 0.169 4.649 4.480 0.000 0.000 0.354 9 M C 0.133 176.121 176.300 -0.521 0.000 1.225 9 M CA 0.506 55.527 55.300 -0.466 0.000 1.137 9 M CB 0.548 32.805 32.600 -0.572 0.000 1.576 9 M HN 0.139 nan 8.290 nan 0.000 0.461 10 K N 1.264 121.232 120.400 -0.721 0.000 2.395 10 K HA 0.802 5.122 4.320 0.000 0.000 0.247 10 K C -1.287 175.022 176.600 -0.486 0.000 0.973 10 K CA -0.887 55.019 56.287 -0.634 0.000 0.828 10 K CB 2.738 34.688 32.500 -0.916 0.000 1.272 10 K HN 0.385 nan 8.250 nan 0.000 0.439 11 V N 1.696 121.562 119.914 -0.080 0.000 2.604 11 V HA 0.415 4.535 4.120 0.000 0.000 0.305 11 V C -0.887 175.404 176.094 0.329 0.000 1.043 11 V CA -0.771 61.613 62.300 0.140 0.000 0.888 11 V CB 1.768 33.667 31.823 0.126 0.000 0.995 11 V HN 0.683 nan 8.190 nan 0.000 0.429 12 K N 3.553 124.185 120.400 0.386 0.000 2.578 12 K HA 0.752 5.072 4.320 0.000 0.000 0.250 12 K C -0.246 176.497 176.600 0.238 0.000 0.955 12 K CA -0.484 55.985 56.287 0.305 0.000 0.825 12 K CB 1.701 34.367 32.500 0.277 0.000 1.151 12 K HN 0.877 nan 8.250 nan 0.000 0.432 13 A N 3.155 126.076 122.820 0.168 0.000 2.566 13 A HA 0.268 4.588 4.320 0.000 0.000 0.245 13 A C -0.493 177.186 177.584 0.159 0.000 1.056 13 A CA 0.614 52.742 52.037 0.151 0.000 0.757 13 A CB -0.262 18.800 19.000 0.103 0.000 0.979 13 A HN 0.753 nan 8.150 nan 0.000 0.508 14 T N 1.493 116.178 114.554 0.219 0.000 2.889 14 T HA 0.458 4.808 4.350 0.000 0.000 0.315 14 T C -0.510 174.300 174.700 0.183 0.000 1.291 14 T CA -0.980 61.233 62.100 0.187 0.000 1.028 14 T CB 1.408 70.407 68.868 0.218 0.000 1.235 14 T HN 0.817 nan 8.240 nan 0.000 0.491 15 K N 0.829 121.255 120.400 0.043 0.000 2.218 15 K HA 0.639 4.959 4.320 0.000 0.000 0.276 15 K C 0.137 176.599 176.600 -0.231 0.000 1.022 15 K CA -0.447 55.828 56.287 -0.020 0.000 0.946 15 K CB 0.587 33.063 32.500 -0.039 0.000 1.000 15 K HN 0.823 nan 8.250 nan 0.000 0.468 16 G N 2.452 111.085 108.800 -0.277 0.000 2.454 16 G HA2 0.452 4.412 3.960 0.000 0.000 0.329 16 G HA3 0.452 4.412 3.960 0.000 0.000 0.329 16 G C -1.415 173.235 174.900 -0.417 0.000 1.177 16 G CA -0.608 44.159 45.100 -0.554 0.000 0.951 16 G HN 0.662 nan 8.290 nan 0.000 0.485 17 E N -1.253 118.562 120.200 -0.641 0.000 2.317 17 E HA 0.658 5.008 4.350 0.000 0.000 0.270 17 E C 0.099 176.315 176.600 -0.640 0.000 0.885 17 E CA -0.536 55.463 56.400 -0.667 0.000 0.760 17 E CB 2.470 31.619 29.700 -0.920 0.000 1.227 17 E HN 0.754 nan 8.360 nan 0.000 0.434 18 G N 0.559 109.162 108.800 -0.329 0.000 2.949 18 G HA2 0.327 4.287 3.960 0.000 0.000 0.285 18 G HA3 0.327 4.287 3.960 0.000 0.000 0.285 18 G C -1.013 173.864 174.900 -0.038 0.000 1.395 18 G CA -0.778 44.227 45.100 -0.158 0.000 0.901 18 G HN 0.426 nan 8.290 nan 0.000 0.519 19 D N -0.431 119.980 120.400 0.019 0.000 2.478 19 D HA 0.336 4.976 4.640 0.000 0.000 0.234 19 D C 1.385 177.694 176.300 0.016 0.000 1.154 19 D CA 1.850 55.873 54.000 0.039 0.000 0.874 19 D CB 0.822 41.645 40.800 0.038 0.000 1.198 19 D HN 1.255 nan 8.370 nan 0.000 0.455 20 G N 0.848 109.663 108.800 0.023 0.000 2.143 20 G HA2 -0.151 3.809 3.960 0.000 0.000 0.248 20 G HA3 -0.151 3.809 3.960 0.000 0.000 0.248 20 G C 0.992 175.895 174.900 0.005 0.000 0.991 20 G CA 0.384 45.492 45.100 0.013 0.000 0.689 20 G HN 1.273 nan 8.290 nan 0.000 0.522 21 G N -0.695 108.110 108.800 0.007 0.000 2.179 21 G HA2 -0.156 3.804 3.960 0.000 0.000 0.257 21 G HA3 -0.156 3.804 3.960 0.000 0.000 0.257 21 G C 0.645 175.528 174.900 -0.029 0.000 1.010 21 G CA 0.861 45.959 45.100 -0.005 0.000 0.736 21 G HN 2.298 nan 8.290 nan 0.000 0.513 22 I N -0.700 119.846 120.570 -0.040 0.000 2.779 22 I HA 0.754 4.924 4.170 0.000 0.000 0.285 22 I C 0.535 176.600 176.117 -0.086 0.000 1.134 22 I CA 0.089 61.358 61.300 -0.051 0.000 1.398 22 I CB 1.334 39.307 38.000 -0.045 0.000 1.404 22 I HN 0.319 nan 8.210 nan 0.000 0.587 23 T N 1.709 116.220 114.554 -0.071 0.000 2.883 23 T HA 0.743 5.093 4.350 0.000 0.000 0.296 23 T C -0.433 174.240 174.700 -0.046 0.000 1.117 23 T CA -0.475 61.573 62.100 -0.087 0.000 1.006 23 T CB 1.667 70.493 68.868 -0.071 0.000 1.191 23 T HN 0.984 nan 8.240 nan 0.000 0.508 24 S N 0.221 115.907 115.700 -0.024 0.000 2.595 24 S HA 0.715 5.185 4.470 0.000 0.000 0.281 24 S C -1.214 173.447 174.600 0.101 0.000 1.117 24 S CA -1.011 57.219 58.200 0.050 0.000 0.873 24 S CB 1.974 65.236 63.200 0.104 0.000 1.108 24 S HN 0.793 nan 8.310 nan 0.000 0.477 25 E N 0.048 120.310 120.200 0.102 0.000 2.231 25 E HA 0.721 5.071 4.350 0.000 0.000 0.277 25 E C 0.125 176.809 176.600 0.139 0.000 0.999 25 E CA -0.306 56.170 56.400 0.125 0.000 0.827 25 E CB 1.751 31.494 29.700 0.072 0.000 1.101 25 E HN 0.971 nan 8.360 nan 0.000 0.393 26 G N 2.093 111.001 108.800 0.180 0.000 2.490 26 G HA2 0.196 4.156 3.960 0.000 0.000 0.308 26 G HA3 0.196 4.156 3.960 0.000 0.000 0.308 26 G C -1.248 173.717 174.900 0.109 0.000 1.286 26 G CA -0.670 44.432 45.100 0.003 0.000 0.825 26 G HN 0.360 nan 8.290 nan 0.000 0.479 27 N N 0.301 118.993 118.700 -0.012 0.000 2.342 27 N HA 0.650 5.390 4.740 0.000 0.000 0.293 27 N C -0.163 175.474 175.510 0.212 0.000 1.026 27 N CA -0.105 53.027 53.050 0.137 0.000 0.857 27 N CB 1.997 40.548 38.487 0.108 0.000 1.256 27 N HN 0.836 nan 8.380 nan 0.000 0.484 28 A N 2.642 125.669 122.820 0.345 0.000 2.331 28 A HA 0.537 4.857 4.320 0.000 0.000 0.283 28 A C -0.027 177.691 177.584 0.223 0.000 1.142 28 A CA -0.406 51.805 52.037 0.290 0.000 0.812 28 A CB 0.147 19.286 19.000 0.232 0.000 1.074 28 A HN 0.634 nan 8.150 nan 0.000 0.497 29 L N 3.283 124.565 121.223 0.099 0.000 2.275 29 L HA 0.630 4.970 4.340 0.000 0.000 0.288 29 L C -0.359 176.475 176.870 -0.060 0.000 1.046 29 L CA -0.544 54.272 54.840 -0.040 0.000 0.805 29 L CB 0.618 42.602 42.059 -0.125 0.000 1.193 29 L HN 0.898 nan 8.230 nan 0.000 0.426 30 Y N 1.616 121.725 120.300 -0.319 0.000 2.655 30 Y HA 0.599 5.149 4.550 0.000 0.000 0.336 30 Y C -1.426 174.203 175.900 -0.452 0.000 1.154 30 Y CA -1.194 56.678 58.100 -0.379 0.000 1.055 30 Y CB 1.815 40.230 38.460 -0.075 0.000 1.295 30 Y HN 0.485 nan 8.280 nan 0.000 0.465 31 N N 1.291 119.747 118.700 -0.407 0.000 2.287 31 N HA 0.250 4.990 4.740 0.000 0.000 0.289 31 N C -1.915 173.631 175.510 0.061 0.000 1.066 31 N CA -0.540 52.290 53.050 -0.366 0.000 0.841 31 N CB 1.800 39.949 38.487 -0.564 0.000 1.599 31 N HN 0.853 nan 8.380 nan 0.000 0.476 32 N N 2.123 120.860 118.700 0.063 0.000 3.034 32 N HA 0.083 4.823 4.740 0.000 0.000 0.265 32 N C -0.911 174.673 175.510 0.124 0.000 1.166 32 N CA 0.041 53.194 53.050 0.171 0.000 1.081 32 N CB 0.227 38.803 38.487 0.149 0.000 1.378 32 N HN 0.498 nan 8.380 nan 0.000 0.520 33 E N 0.141 120.439 120.200 0.164 0.000 2.081 33 E HA 0.196 4.546 4.350 0.000 0.000 0.270 33 E C 0.712 177.397 176.600 0.142 0.000 1.180 33 E CA -0.147 56.336 56.400 0.138 0.000 0.926 33 E CB 0.039 29.840 29.700 0.168 0.000 1.035 33 E HN 0.537 nan 8.360 nan 0.000 0.418 34 G N 3.250 112.108 108.800 0.098 0.000 2.359 34 G HA2 -0.195 3.765 3.960 0.000 0.000 0.298 34 G HA3 -0.195 3.765 3.960 0.000 0.000 0.298 34 G C 0.816 175.768 174.900 0.085 0.000 1.030 34 G CA 0.360 45.508 45.100 0.081 0.000 1.149 34 G HN 1.104 nan 8.290 nan 0.000 0.512 35 G N -1.338 107.518 108.800 0.093 0.000 2.136 35 G HA2 0.002 3.962 3.960 0.000 0.000 0.242 35 G HA3 0.002 3.962 3.960 0.000 0.000 0.242 35 G C 0.232 175.191 174.900 0.100 0.000 0.989 35 G CA 0.950 46.102 45.100 0.086 0.000 0.682 35 G HN 1.860 nan 8.290 nan 0.000 0.522 36 R N -0.100 120.486 120.500 0.144 0.000 2.533 36 R HA 0.697 5.037 4.340 0.000 0.000 0.288 36 R C -0.043 176.444 176.300 0.311 0.000 1.039 36 R CA 0.155 56.355 56.100 0.168 0.000 0.909 36 R CB 1.007 31.354 30.300 0.078 0.000 1.195 36 R HN 1.017 nan 8.270 nan 0.000 0.438 37 A N 5.522 128.591 122.820 0.414 0.000 2.395 37 A HA 0.314 4.634 4.320 0.000 0.000 0.286 37 A C -0.893 177.184 177.584 0.822 0.000 1.193 37 A CA -0.112 52.284 52.037 0.599 0.000 0.852 37 A CB -0.480 18.769 19.000 0.415 0.000 1.118 37 A HN 0.704 nan 8.150 nan 0.000 0.524 38 F N 4.267 124.505 119.950 0.481 0.000 2.332 38 F HA 0.452 4.979 4.527 0.000 0.000 0.368 38 F C 0.336 176.210 175.800 0.123 0.000 1.110 38 F CA -1.029 57.169 58.000 0.331 0.000 1.087 38 F CB 0.734 39.922 39.000 0.314 0.000 1.235 38 F HN 0.620 nan 8.300 nan 0.000 0.470 39 M N 6.151 125.757 119.600 0.010 0.000 2.219 39 M HA 0.061 4.541 4.480 0.000 0.000 0.353 39 M C -0.572 175.935 176.300 0.344 0.000 1.304 39 M CA 0.258 55.348 55.300 -0.351 0.000 1.115 39 M CB 0.631 32.511 32.600 -1.200 0.000 1.664 39 M HN 0.734 nan 8.290 nan 0.000 0.459 40 Y N 2.970 123.317 120.300 0.080 0.000 2.500 40 Y HA 0.546 5.096 4.550 0.000 0.000 0.284 40 Y C 0.754 176.766 175.900 0.186 0.000 1.118 40 Y CA 0.045 58.238 58.100 0.156 0.000 1.241 40 Y CB -0.050 38.463 38.460 0.088 0.000 1.171 40 Y HN 0.732 nan 8.280 nan 0.000 0.540 41 A N -1.401 121.577 122.820 0.263 0.000 2.610 41 A HA 0.573 4.893 4.320 0.000 0.000 0.291 41 A C -2.428 175.268 177.584 0.187 0.000 1.086 41 A CA -0.560 51.593 52.037 0.192 0.000 0.677 41 A CB 1.178 20.209 19.000 0.051 0.000 1.278 41 A HN 0.016 nan 8.150 nan 0.000 0.414 42 Y N 0.623 120.961 120.300 0.064 0.000 2.391 42 Y HA 0.624 5.174 4.550 0.000 0.000 0.341 42 Y C -1.242 174.776 175.900 0.197 0.000 0.965 42 Y CA -0.930 57.221 58.100 0.085 0.000 1.067 42 Y CB 1.953 40.421 38.460 0.013 0.000 1.199 42 Y HN 0.578 nan 8.280 nan 0.000 0.450 43 V N 5.690 125.378 119.914 -0.376 0.000 2.495 43 V HA 0.723 4.843 4.120 0.000 0.000 0.298 43 V C -0.260 175.582 176.094 -0.421 0.000 1.031 43 V CA -0.402 61.792 62.300 -0.178 0.000 0.871 43 V CB 1.607 33.475 31.823 0.075 0.000 0.988 43 V HN 0.888 nan 8.190 nan 0.000 0.432 44 T N 1.734 116.208 114.554 -0.134 0.000 2.792 44 T HA 0.262 4.612 4.350 0.000 0.000 0.303 44 T C 0.812 175.586 174.700 0.123 0.000 1.310 44 T CA 0.125 62.180 62.100 -0.075 0.000 1.007 44 T CB 2.106 70.907 68.868 -0.111 0.000 1.335 44 T HN 0.582 nan 8.240 nan 0.000 0.504 45 T N 1.810 116.421 114.554 0.096 0.000 2.995 45 T HA 0.142 4.492 4.350 0.000 0.000 0.269 45 T C 0.442 175.278 174.700 0.227 0.000 1.091 45 T CA 1.054 63.239 62.100 0.142 0.000 1.128 45 T CB -0.089 68.816 68.868 0.061 0.000 0.891 45 T HN 0.283 nan 8.240 nan 0.000 0.492 46 K N 2.007 122.472 120.400 0.107 0.000 2.164 46 K HA 0.387 4.707 4.320 0.000 0.000 0.258 46 K C -2.723 173.662 176.600 -0.357 0.000 0.951 46 K CA -2.153 54.093 56.287 -0.068 0.000 0.844 46 K CB 1.670 34.159 32.500 -0.019 0.000 1.099 46 K HN 0.009 nan 8.250 nan 0.000 0.435 47 P HA 0.132 nan 4.420 nan 0.000 0.279 47 P C 0.417 177.633 177.300 -0.141 0.000 1.276 47 P CA 0.003 62.716 63.100 -0.646 0.000 0.801 47 P CB 0.665 32.050 31.700 -0.526 0.000 1.127 48 G N -1.399 107.404 108.800 0.004 0.000 2.176 48 G HA2 -0.190 3.770 3.960 0.000 0.000 0.253 48 G HA3 -0.190 3.770 3.960 0.000 0.000 0.253 48 G C 0.202 175.112 174.900 0.017 0.000 0.979 48 G CA -0.209 44.909 45.100 0.030 0.000 0.641 48 G HN 0.365 nan 8.290 nan 0.000 0.530 49 M N -0.334 119.263 119.600 -0.005 0.000 2.242 49 M HA 0.424 4.904 4.480 0.000 0.000 0.344 49 M C 1.271 177.461 176.300 -0.183 0.000 1.140 49 M CA 0.275 55.411 55.300 -0.273 0.000 1.160 49 M CB 1.070 33.282 32.600 -0.648 0.000 1.491 49 M HN 0.039 nan 8.290 nan 0.000 0.459 50 K N 1.730 122.014 120.400 -0.194 0.000 2.511 50 K HA 0.180 4.500 4.320 0.000 0.000 0.206 50 K C -0.486 176.167 176.600 0.087 0.000 1.333 50 K CA 0.596 56.891 56.287 0.013 0.000 0.957 50 K CB 1.096 33.681 32.500 0.142 0.000 1.172 50 K HN 0.766 nan 8.250 nan 0.000 0.547 51 Y N -2.545 117.660 120.300 -0.158 0.000 2.656 51 Y HA 0.629 5.179 4.550 0.000 0.000 0.334 51 Y C -1.118 174.637 175.900 -0.240 0.000 1.179 51 Y CA -1.441 56.567 58.100 -0.154 0.000 1.050 51 Y CB 1.089 39.497 38.460 -0.087 0.000 1.308 51 Y HN -0.324 nan 8.280 nan 0.000 0.456 52 V N 2.065 121.958 119.914 -0.035 0.000 2.709 52 V HA 0.402 4.522 4.120 0.000 0.000 0.308 52 V C -0.806 175.356 176.094 0.112 0.000 1.062 52 V CA -1.352 60.868 62.300 -0.133 0.000 0.901 52 V CB 2.033 33.693 31.823 -0.271 0.000 1.003 52 V HN 0.709 nan 8.190 nan 0.000 0.425 53 K N 4.662 125.124 120.400 0.104 0.000 2.284 53 K HA 0.220 4.540 4.320 0.000 0.000 0.287 53 K C -0.797 175.869 176.600 0.111 0.000 1.081 53 K CA -0.175 56.180 56.287 0.113 0.000 0.910 53 K CB 1.106 33.651 32.500 0.076 0.000 1.088 53 K HN 0.730 nan 8.250 nan 0.000 0.478 54 W N 5.132 126.353 121.300 -0.131 0.000 2.376 54 W HA 0.169 4.829 4.660 0.000 0.000 0.312 54 W C -0.626 175.691 176.519 -0.336 0.000 1.060 54 W CA -0.594 56.617 57.345 -0.224 0.000 1.221 54 W CB 0.971 30.303 29.460 -0.213 0.000 1.281 54 W HN 0.610 nan 8.180 nan 0.000 0.456 55 E N 4.680 124.362 120.200 -0.863 0.000 2.259 55 E HA 0.145 4.495 4.350 0.000 0.000 0.281 55 E C -1.094 174.959 176.600 -0.912 0.000 1.037 55 E CA 0.012 55.993 56.400 -0.699 0.000 0.854 55 E CB 0.648 30.036 29.700 -0.521 0.000 1.051 55 E HN 0.547 nan 8.360 nan 0.000 0.409 56 H N 2.258 121.159 119.070 -0.282 0.000 2.710 56 H HA 0.154 4.710 4.556 0.000 0.000 0.361 56 H C 0.039 175.288 175.328 -0.131 0.000 1.175 56 H CA -0.974 54.963 56.048 -0.186 0.000 1.206 56 H CB 1.411 31.124 29.762 -0.082 0.000 1.750 56 H HN 0.491 nan 8.280 nan 0.000 0.553 57 D N 0.096 120.519 120.400 0.038 0.000 2.178 57 D HA -0.149 4.491 4.640 0.000 0.000 0.201 57 D C 1.937 178.243 176.300 0.010 0.000 0.980 57 D CA 1.671 55.670 54.000 -0.001 0.000 0.842 57 D CB -0.240 40.557 40.800 -0.004 0.000 0.948 57 D HN 0.535 nan 8.370 nan 0.000 0.472 58 S N -0.531 115.188 115.700 0.032 0.000 2.423 58 S HA 0.186 4.656 4.470 0.000 0.000 0.231 58 S C 1.238 175.853 174.600 0.025 0.000 1.014 58 S CA 0.685 58.895 58.200 0.017 0.000 0.965 58 S CB 0.138 63.339 63.200 0.001 0.000 0.785 58 S HN 0.398 nan 8.310 nan 0.000 0.495 59 G N -0.376 108.452 108.800 0.046 0.000 2.368 59 G HA2 0.296 4.256 3.960 0.000 0.000 0.302 59 G HA3 0.296 4.256 3.960 0.000 0.000 0.302 59 G C -1.316 173.600 174.900 0.027 0.000 1.329 59 G CA -0.571 44.540 45.100 0.018 0.000 0.935 59 G HN 0.429 nan 8.290 nan 0.000 0.590 60 V N -0.162 119.745 119.914 -0.012 0.000 2.583 60 V HA 0.546 4.667 4.120 0.000 0.000 0.287 60 V C 0.560 176.669 176.094 0.025 0.000 1.051 60 V CA -0.511 61.768 62.300 -0.035 0.000 1.010 60 V CB 1.296 33.090 31.823 -0.048 0.000 0.988 60 V HN 0.717 nan 8.190 nan 0.000 0.478 61 V N 3.482 123.427 119.914 0.052 0.000 2.513 61 V HA 0.406 4.526 4.120 0.000 0.000 0.299 61 V C 0.366 176.508 176.094 0.079 0.000 1.035 61 V CA -0.437 61.919 62.300 0.094 0.000 0.889 61 V CB 2.178 34.119 31.823 0.197 0.000 0.988 61 V HN 0.991 nan 8.190 nan 0.000 0.440 62 T N 4.684 119.257 114.554 0.031 0.000 2.727 62 T HA 0.446 4.796 4.350 0.000 0.000 0.298 62 T C -0.504 174.216 174.700 0.032 0.000 0.942 62 T CA -0.356 61.759 62.100 0.026 0.000 0.997 62 T CB 0.465 69.276 68.868 -0.095 0.000 0.917 62 T HN 0.358 nan 8.240 nan 0.000 0.487 63 V N 6.464 126.424 119.914 0.076 0.000 2.406 63 V HA 0.298 4.418 4.120 0.000 0.000 0.272 63 V C 0.684 176.820 176.094 0.070 0.000 1.043 63 V CA -0.619 61.709 62.300 0.045 0.000 0.915 63 V CB 0.790 32.610 31.823 -0.004 0.000 0.988 63 V HN 0.882 nan 8.190 nan 0.000 0.466 64 E N 4.754 124.991 120.200 0.061 0.000 2.331 64 E HA 0.449 4.799 4.350 0.000 0.000 0.272 64 E C -0.885 175.778 176.600 0.104 0.000 1.036 64 E CA -0.421 56.033 56.400 0.090 0.000 0.864 64 E CB 1.490 31.227 29.700 0.063 0.000 1.035 64 E HN 0.503 nan 8.360 nan 0.000 0.408 65 L N 2.589 123.887 121.223 0.125 0.000 2.322 65 L HA 0.292 4.632 4.340 0.000 0.000 0.279 65 L C 0.649 177.653 176.870 0.223 0.000 1.036 65 L CA -0.664 54.285 54.840 0.182 0.000 0.807 65 L CB 1.033 43.183 42.059 0.152 0.000 1.226 65 L HN 0.427 nan 8.230 nan 0.000 0.433 66 E N 2.353 122.710 120.200 0.261 0.000 2.409 66 E HA 0.150 4.500 4.350 0.000 0.000 0.257 66 E C -2.241 174.521 176.600 0.271 0.000 1.150 66 E CA -1.661 54.881 56.400 0.236 0.000 0.942 66 E CB 0.107 29.954 29.700 0.245 0.000 0.979 66 E HN 0.334 nan 8.360 nan 0.000 0.447 67 P HA 0.002 nan 4.420 nan 0.000 0.265 67 P C -2.358 174.974 177.300 0.052 0.000 1.187 67 P CA -0.560 62.625 63.100 0.141 0.000 0.766 67 P CB -0.070 31.690 31.700 0.100 0.000 0.820 68 P HA 0.231 nan 4.420 nan 0.000 0.277 68 P C -1.120 176.113 177.300 -0.111 0.000 1.240 68 P CA -0.321 62.540 63.100 -0.398 0.000 0.798 68 P CB 0.894 32.022 31.700 -0.954 0.000 0.979 69 A N 3.401 126.164 122.820 -0.096 0.000 2.306 69 A HA 0.487 4.807 4.320 0.000 0.000 0.314 69 A C 0.247 177.806 177.584 -0.043 0.000 1.164 69 A CA -0.731 51.289 52.037 -0.028 0.000 0.822 69 A CB 0.408 19.408 19.000 0.000 0.000 1.130 69 A HN 0.463 nan 8.150 nan 0.000 0.496 70 R N 0.297 120.739 120.500 -0.096 0.000 2.410 70 R HA 0.594 4.934 4.340 0.000 0.000 0.288 70 R C -0.765 175.521 176.300 -0.024 0.000 1.051 70 R CA 0.113 56.064 56.100 -0.249 0.000 1.021 70 R CB 0.766 30.864 30.300 -0.337 0.000 1.032 70 R HN 0.738 nan 8.270 nan 0.000 0.481 71 F N -1.474 118.328 119.950 -0.246 0.000 2.662 71 F HA 0.614 5.141 4.527 0.000 0.000 0.312 71 F C -1.405 174.309 175.800 -0.143 0.000 1.113 71 F CA -1.400 56.507 58.000 -0.155 0.000 0.951 71 F CB 0.948 39.878 39.000 -0.117 0.000 1.344 71 F HN 0.072 nan 8.300 nan 0.000 0.462 72 V N 3.211 123.085 119.914 -0.068 0.000 2.472 72 V HA 0.570 4.690 4.120 0.000 0.000 0.290 72 V C 0.124 176.168 176.094 -0.084 0.000 1.037 72 V CA -0.660 61.553 62.300 -0.145 0.000 0.908 72 V CB 1.364 33.161 31.823 -0.043 0.000 0.985 72 V HN 0.808 nan 8.190 nan 0.000 0.454 73 I N 0.263 120.733 120.570 -0.165 0.000 2.846 73 I HA 0.669 4.839 4.170 0.000 0.000 0.307 73 I C -0.622 175.462 176.117 -0.056 0.000 1.053 73 I CA -0.771 60.490 61.300 -0.065 0.000 1.050 73 I CB 2.153 40.103 38.000 -0.084 0.000 1.239 73 I HN 0.418 nan 8.210 nan 0.000 0.439 74 D N 3.479 123.864 120.400 -0.026 0.000 2.304 74 D HA 0.334 4.974 4.640 0.000 0.000 0.250 74 D C -0.080 176.204 176.300 -0.028 0.000 1.107 74 D CA 0.195 54.179 54.000 -0.026 0.000 0.885 74 D CB 1.889 42.679 40.800 -0.016 0.000 1.192 74 D HN 0.828 nan 8.370 nan 0.000 0.436 75 T N -1.570 112.966 114.554 -0.030 0.000 2.887 75 T HA 0.402 4.752 4.350 0.000 0.000 0.292 75 T C -2.209 172.479 174.700 -0.020 0.000 1.087 75 T CA -1.690 60.395 62.100 -0.025 0.000 1.009 75 T CB 1.769 70.618 68.868 -0.031 0.000 1.203 75 T HN -0.119 nan 8.240 nan 0.000 0.518 76 P HA 0.033 nan 4.420 nan 0.000 0.223 76 P C 1.022 178.313 177.300 -0.014 0.000 1.144 76 P CA 1.072 64.164 63.100 -0.013 0.000 0.783 76 P CB -0.086 31.608 31.700 -0.010 0.000 0.771 77 T N -5.834 108.710 114.554 -0.017 0.000 3.091 77 T HA 0.577 4.927 4.350 0.000 0.000 0.277 77 T C 0.711 175.399 174.700 -0.020 0.000 0.996 77 T CA 0.052 62.142 62.100 -0.017 0.000 0.897 77 T CB 0.402 69.261 68.868 -0.016 0.000 1.109 77 T HN 0.269 nan 8.240 nan 0.000 0.534 78 G N 2.185 110.971 108.800 -0.023 0.000 2.343 78 G HA2 0.201 4.161 3.960 0.000 0.000 0.562 78 G HA3 0.201 4.161 3.960 0.000 0.000 0.562 78 G C -3.117 171.762 174.900 -0.036 0.000 1.269 78 G CA -0.816 44.268 45.100 -0.026 0.000 1.011 78 G HN 0.208 nan 8.290 nan 0.000 0.498 79 P HA 0.317 nan 4.420 nan 0.000 0.267 79 P C -0.413 176.844 177.300 -0.073 0.000 1.200 79 P CA 0.537 63.604 63.100 -0.056 0.000 0.772 79 P CB 0.952 32.620 31.700 -0.053 0.000 0.855 80 Q N 1.448 121.185 119.800 -0.104 0.000 2.421 80 Q HA 0.619 4.959 4.340 0.000 0.000 0.280 80 Q C -1.246 174.626 176.000 -0.214 0.000 1.085 80 Q CA -0.990 54.736 55.803 -0.130 0.000 0.807 80 Q CB 1.282 29.955 28.738 -0.109 0.000 1.405 80 Q HN 0.108 nan 8.270 nan 0.000 0.419 81 I N 1.951 122.380 120.570 -0.235 0.000 2.385 81 I HA 0.440 4.610 4.170 0.000 0.000 0.294 81 I C -0.004 175.842 176.117 -0.452 0.000 0.988 81 I CA -0.295 60.784 61.300 -0.369 0.000 1.265 81 I CB 0.939 38.744 38.000 -0.325 0.000 1.388 81 I HN 0.744 nan 8.210 nan 0.000 0.480 82 K N 4.744 124.701 120.400 -0.738 0.000 2.346 82 K HA 0.571 4.891 4.320 0.000 0.000 0.238 82 K C -1.532 174.689 176.600 -0.633 0.000 1.039 82 K CA -0.778 55.133 56.287 -0.626 0.000 0.861 82 K CB 2.144 34.189 32.500 -0.759 0.000 1.278 82 K HN 0.223 nan 8.250 nan 0.000 0.460 83 Y N 0.866 121.093 120.300 -0.121 0.000 2.352 83 Y HA 0.387 4.937 4.550 0.000 0.000 0.339 83 Y C -0.644 175.306 175.900 0.084 0.000 0.992 83 Y CA -0.964 57.098 58.100 -0.064 0.000 1.100 83 Y CB 1.449 39.830 38.460 -0.132 0.000 1.192 83 Y HN 0.260 nan 8.280 nan 0.000 0.458 84 L N 4.702 126.003 121.223 0.131 0.000 2.305 84 L HA 0.535 4.875 4.340 0.000 0.000 0.284 84 L C -2.014 174.736 176.870 -0.201 0.000 1.013 84 L CA -0.968 53.856 54.840 -0.026 0.000 0.819 84 L CB 0.251 42.135 42.059 -0.292 0.000 1.227 84 L HN 0.460 nan 8.230 nan 0.000 0.417 85 Y N 5.310 125.574 120.300 -0.060 0.000 2.356 85 Y HA 0.446 4.996 4.550 0.000 0.000 0.334 85 Y C -0.293 175.599 175.900 -0.013 0.000 0.958 85 Y CA -0.374 57.743 58.100 0.028 0.000 1.196 85 Y CB 0.950 39.514 38.460 0.174 0.000 1.137 85 Y HN 0.457 nan 8.280 nan 0.000 0.485 86 F N 2.715 122.795 119.950 0.218 0.000 2.459 86 F HA 0.278 4.805 4.527 0.000 0.000 0.346 86 F C 0.717 176.613 175.800 0.161 0.000 1.128 86 F CA -0.942 57.151 58.000 0.155 0.000 1.268 86 F CB 0.720 39.770 39.000 0.084 0.000 1.161 86 F HN 0.256 nan 8.300 nan 0.000 0.583 87 V N 0.867 121.001 119.914 0.368 0.000 2.843 87 V HA 0.135 4.255 4.120 0.000 0.000 0.305 87 V C 0.059 176.265 176.094 0.186 0.000 1.065 87 V CA -1.332 61.104 62.300 0.226 0.000 1.116 87 V CB 0.262 32.186 31.823 0.169 0.000 0.968 87 V HN 0.636 nan 8.190 nan 0.000 0.487 88 K N 3.262 123.742 120.400 0.134 0.000 2.436 88 K HA 0.108 4.428 4.320 0.000 0.000 0.275 88 K C 0.616 177.256 176.600 0.067 0.000 0.999 88 K CA 0.616 56.961 56.287 0.096 0.000 0.980 88 K CB -0.090 32.455 32.500 0.075 0.000 0.919 88 K HN 0.924 nan 8.250 nan 0.000 0.484 89 N N 0.180 118.905 118.700 0.041 0.000 2.878 89 N HA -0.209 4.531 4.740 0.000 0.000 0.247 89 N C -0.492 175.022 175.510 0.006 0.000 1.021 89 N CA 0.547 53.608 53.050 0.018 0.000 0.873 89 N CB -1.337 37.164 38.487 0.023 0.000 1.128 89 N HN 0.387 nan 8.380 nan 0.000 0.571 90 L N 2.210 123.430 121.223 -0.005 0.000 2.490 90 L HA 0.106 4.446 4.340 0.000 0.000 0.274 90 L C 0.995 177.765 176.870 -0.165 0.000 1.201 90 L CA -0.054 54.743 54.840 -0.071 0.000 0.869 90 L CB 0.447 42.439 42.059 -0.112 0.000 1.123 90 L HN 0.303 nan 8.230 nan 0.000 0.484 91 N N 2.586 121.177 118.700 -0.181 0.000 2.379 91 N HA 0.083 4.823 4.740 0.000 0.000 0.260 91 N C 0.395 175.765 175.510 -0.232 0.000 1.254 91 N CA -0.260 52.687 53.050 -0.172 0.000 0.958 91 N CB 0.082 38.494 38.487 -0.126 0.000 1.208 91 N HN 0.512 nan 8.380 nan 0.000 0.532 92 N N -0.652 117.939 118.700 -0.182 0.000 2.270 92 N HA -0.076 4.664 4.740 0.000 0.000 0.181 92 N C 1.413 176.818 175.510 -0.176 0.000 1.016 92 N CA 0.393 53.332 53.050 -0.185 0.000 0.870 92 N CB -0.509 37.901 38.487 -0.128 0.000 0.979 92 N HN 0.507 nan 8.380 nan 0.000 0.431 93 L N 1.621 122.749 121.223 -0.158 0.000 2.012 93 L HA -0.122 4.218 4.340 0.000 0.000 0.210 93 L C 2.089 178.847 176.870 -0.187 0.000 1.073 93 L CA 1.692 56.447 54.840 -0.141 0.000 0.748 93 L CB -0.197 41.788 42.059 -0.123 0.000 0.891 93 L HN 0.046 nan 8.230 nan 0.000 0.431 94 R N -1.325 118.983 120.500 -0.320 0.000 2.119 94 R HA -0.017 4.323 4.340 0.000 0.000 0.222 94 R C 2.305 178.405 176.300 -0.334 0.000 1.088 94 R CA 0.922 56.710 56.100 -0.520 0.000 0.984 94 R CB -0.256 29.388 30.300 -1.093 0.000 0.884 94 R HN 0.344 nan 8.270 nan 0.000 0.447 95 R N 0.088 120.379 120.500 -0.348 0.000 2.091 95 R HA -0.100 4.240 4.340 0.000 0.000 0.238 95 R C 2.405 178.673 176.300 -0.053 0.000 1.136 95 R CA 1.512 57.394 56.100 -0.364 0.000 0.959 95 R CB -0.577 29.282 30.300 -0.734 0.000 0.856 95 R HN 0.322 nan 8.270 nan 0.000 0.437 96 G N 0.646 109.400 108.800 -0.078 0.000 2.418 96 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 96 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 96 G C 1.554 176.483 174.900 0.048 0.000 1.158 96 G CA 0.782 45.877 45.100 -0.008 0.000 0.771 96 G HN 0.419 nan 8.290 nan 0.000 0.545 97 A N 0.218 123.069 122.820 0.051 0.000 1.902 97 A HA 0.049 4.369 4.320 0.000 0.000 0.217 97 A C 2.620 180.309 177.584 0.176 0.000 1.181 97 A CA 1.872 53.977 52.037 0.112 0.000 0.623 97 A CB -0.712 18.376 19.000 0.147 0.000 0.818 97 A HN 0.261 nan 8.150 nan 0.000 0.443 98 V N 0.308 120.362 119.914 0.232 0.000 2.255 98 V HA -0.306 3.814 4.120 0.000 0.000 0.247 98 V C 2.592 178.789 176.094 0.171 0.000 1.051 98 V CA 2.198 64.644 62.300 0.244 0.000 1.018 98 V CB -0.875 31.173 31.823 0.374 0.000 0.641 98 V HN 0.589 nan 8.190 nan 0.000 0.445 99 L N 0.287 121.602 121.223 0.153 0.000 2.083 99 L HA -0.060 4.280 4.340 0.000 0.000 0.209 99 L C 2.655 179.549 176.870 0.040 0.000 1.083 99 L CA 1.679 56.556 54.840 0.061 0.000 0.752 99 L CB -1.207 40.898 42.059 0.075 0.000 0.899 99 L HN 0.471 nan 8.230 nan 0.000 0.433 100 G N -0.878 107.964 108.800 0.070 0.000 2.402 100 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 100 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 100 G C 1.521 176.456 174.900 0.058 0.000 1.162 100 G CA 0.712 45.843 45.100 0.051 0.000 0.777 100 G HN 0.375 nan 8.290 nan 0.000 0.539 101 Y N 1.129 121.423 120.300 -0.010 0.000 2.145 101 Y HA -0.040 4.511 4.550 0.000 0.000 0.286 101 Y C 2.550 178.431 175.900 -0.032 0.000 1.145 101 Y CA 1.398 59.486 58.100 -0.019 0.000 1.148 101 Y CB -0.147 38.302 38.460 -0.017 0.000 0.981 101 Y HN 0.167 nan 8.280 nan 0.000 0.507 102 I N 0.161 120.756 120.570 0.041 0.000 2.179 102 I HA -0.281 3.889 4.170 0.000 0.000 0.242 102 I C 2.703 178.745 176.117 -0.125 0.000 1.088 102 I CA 1.578 62.820 61.300 -0.097 0.000 1.357 102 I CB -1.043 36.846 38.000 -0.184 0.000 1.051 102 I HN 0.412 nan 8.210 nan 0.000 0.409 103 G N 0.313 109.063 108.800 -0.083 0.000 2.450 103 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 103 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 103 G C 1.755 176.610 174.900 -0.075 0.000 1.130 103 G CA 0.878 45.944 45.100 -0.057 0.000 0.760 103 G HN 0.517 nan 8.290 nan 0.000 0.557 104 A N 0.218 122.968 122.820 -0.116 0.000 2.067 104 A HA 0.157 4.477 4.320 0.000 0.000 0.217 104 A C 2.526 180.008 177.584 -0.170 0.000 1.156 104 A CA 2.230 54.191 52.037 -0.127 0.000 0.683 104 A CB -0.381 18.545 19.000 -0.124 0.000 0.808 104 A HN 0.479 nan 8.150 nan 0.000 0.455 105 T N -2.593 111.809 114.554 -0.253 0.000 3.046 105 T HA 0.266 4.616 4.350 0.000 0.000 0.242 105 T C 0.941 175.566 174.700 -0.125 0.000 1.018 105 T CA 0.595 62.539 62.100 -0.260 0.000 1.131 105 T CB -1.210 67.356 68.868 -0.504 0.000 0.904 105 T HN 0.601 nan 8.240 nan 0.000 0.459 106 V N 0.000 119.869 119.914 -0.075 0.000 2.409 106 V HA 0.000 4.120 4.120 0.000 0.000 0.244 106 V CA 0.000 62.303 62.300 0.005 0.000 1.235 106 V CB 0.000 31.890 31.823 0.111 0.000 1.184 106 V HN 0.000 nan 8.190 nan 0.000 0.556