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 2rdk_1_B DATA FIRST_RESID 3 DATA SEQUENCE NFSQAcYNSA IQGSVLTSTc IRTNGGYNTS SIDLNSVIEN VDGSLKWQGS DATA SEQUENCE NFIETcRNTQ LAGSSELAAE cKTRAQQFVS TKINLDDHIA AIDGTLKYE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.470 175.510 -0.066 0.000 1.280 3 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 3 N CB 0.000 38.441 38.487 -0.077 0.000 1.341 4 F N 1.374 121.298 119.950 -0.044 0.000 2.154 4 F HA -0.200 4.327 4.527 0.000 0.000 0.301 4 F C 2.338 178.106 175.800 -0.052 0.000 1.087 4 F CA 1.555 59.535 58.000 -0.032 0.000 1.274 4 F CB -0.614 38.383 39.000 -0.005 0.000 1.009 4 F HN 0.040 nan 8.300 nan 0.000 0.485 5 S N -0.180 114.741 115.700 -1.297 0.000 2.469 5 S HA -0.221 4.249 4.470 0.000 0.000 0.238 5 S C 1.646 175.944 174.600 -0.503 0.000 0.998 5 S CA 1.158 58.734 58.200 -1.039 0.000 0.957 5 S CB -0.876 61.776 63.200 -0.913 0.000 0.764 5 S HN 0.757 nan 8.310 nan 0.000 0.514 6 Q N 0.151 119.747 119.800 -0.341 0.000 2.482 6 Q HA 0.332 4.672 4.340 0.000 0.000 0.209 6 Q C 1.503 177.402 176.000 -0.168 0.000 0.961 6 Q CA 0.741 56.415 55.803 -0.215 0.000 0.945 6 Q CB 0.022 28.676 28.738 -0.141 0.000 1.012 6 Q HN 0.796 nan 8.270 nan 0.000 0.515 7 A N -1.077 121.641 122.820 -0.171 0.000 2.600 7 A HA 0.244 4.565 4.320 0.000 0.000 0.252 7 A C 0.024 177.574 177.584 -0.058 0.000 1.200 7 A CA -0.350 51.650 52.037 -0.062 0.000 0.981 7 A CB 0.481 19.487 19.000 0.010 0.000 1.207 7 A HN 0.255 nan 8.150 nan 0.000 0.577 8 c N -1.503 116.928 118.600 -0.281 0.000 2.848 8 c HA 0.877 5.447 4.570 0.000 0.000 0.317 8 c C -1.080 172.669 174.090 -0.568 0.000 1.260 8 c CA -0.831 55.411 56.329 -0.145 0.000 1.656 8 c CB 0.874 43.471 42.510 0.145 0.000 2.174 8 c HN 0.476 nan 8.230 nan 0.000 0.479 9 Y N 0.160 120.538 120.300 0.129 0.000 2.544 9 Y HA 0.385 4.935 4.550 0.000 0.000 0.342 9 Y C 0.313 176.257 175.900 0.073 0.000 1.062 9 Y CA -0.707 57.441 58.100 0.080 0.000 1.023 9 Y CB 0.969 39.462 38.460 0.055 0.000 1.308 9 Y HN 0.790 nan 8.280 nan 0.000 0.457 10 N N -0.016 118.801 118.700 0.194 0.000 2.738 10 N HA -0.168 4.572 4.740 0.000 0.000 0.249 10 N C -0.886 174.694 175.510 0.116 0.000 1.047 10 N CA 0.860 53.986 53.050 0.126 0.000 0.707 10 N CB -1.240 37.306 38.487 0.098 0.000 0.937 10 N HN 0.482 nan 8.380 nan 0.000 0.545 11 S N -0.038 115.740 115.700 0.129 0.000 2.585 11 S HA 0.665 5.135 4.470 0.000 0.000 0.273 11 S C 0.772 175.436 174.600 0.105 0.000 1.339 11 S CA 0.074 58.362 58.200 0.147 0.000 1.028 11 S CB 1.759 65.100 63.200 0.235 0.000 0.906 11 S HN 0.605 nan 8.310 nan 0.000 0.528 12 A N 2.030 124.904 122.820 0.089 0.000 2.574 12 A HA 0.755 5.075 4.320 0.000 0.000 0.297 12 A C -1.186 176.434 177.584 0.059 0.000 1.062 12 A CA -0.663 51.414 52.037 0.066 0.000 0.686 12 A CB 0.975 20.006 19.000 0.052 0.000 1.285 12 A HN 0.718 nan 8.150 nan 0.000 0.403 13 I N 1.032 121.635 120.570 0.055 0.000 2.465 13 I HA 0.534 4.704 4.170 0.000 0.000 0.291 13 I C -0.585 175.561 176.117 0.047 0.000 1.014 13 I CA -0.622 60.711 61.300 0.055 0.000 1.093 13 I CB 2.202 40.241 38.000 0.065 0.000 1.267 13 I HN 0.691 nan 8.210 nan 0.000 0.431 14 Q N 4.369 124.195 119.800 0.044 0.000 2.274 14 Q HA 0.594 4.934 4.340 0.000 0.000 0.268 14 Q C 0.071 176.090 176.000 0.032 0.000 1.015 14 Q CA 0.329 56.152 55.803 0.033 0.000 0.775 14 Q CB 1.933 30.684 28.738 0.023 0.000 1.256 14 Q HN 0.857 nan 8.270 nan 0.000 0.442 15 G N 2.624 111.441 108.800 0.027 0.000 2.660 15 G HA2 -0.383 3.577 3.960 0.000 0.000 0.321 15 G HA3 -0.383 3.577 3.960 0.000 0.000 0.321 15 G C 0.616 175.547 174.900 0.052 0.000 1.246 15 G CA 0.914 46.022 45.100 0.013 0.000 1.000 15 G HN 1.393 nan 8.290 nan 0.000 0.550 16 S N -0.556 115.155 115.700 0.017 0.000 2.577 16 S HA 0.527 4.997 4.470 0.000 0.000 0.219 16 S C 0.437 175.111 174.600 0.123 0.000 0.962 16 S CA 0.694 58.954 58.200 0.100 0.000 0.921 16 S CB 0.548 63.699 63.200 -0.083 0.000 0.789 16 S HN 1.121 nan 8.310 nan 0.000 0.497 17 V N 2.783 122.740 119.914 0.071 0.000 2.394 17 V HA 0.498 4.618 4.120 0.000 0.000 0.282 17 V C -0.291 175.831 176.094 0.046 0.000 1.031 17 V CA -0.889 61.442 62.300 0.052 0.000 0.881 17 V CB 1.216 33.057 31.823 0.029 0.000 0.982 17 V HN 0.503 nan 8.190 nan 0.000 0.451 18 L N 5.491 126.732 121.223 0.029 0.000 2.292 18 L HA 0.694 5.035 4.340 0.000 0.000 0.284 18 L C 0.151 177.016 176.870 -0.009 0.000 1.065 18 L CA 0.925 55.764 54.840 -0.002 0.000 0.806 18 L CB 1.554 43.572 42.059 -0.069 0.000 1.175 18 L HN 0.738 nan 8.230 nan 0.000 0.431 19 T N 3.516 118.079 114.554 0.014 0.000 2.863 19 T HA 0.690 5.040 4.350 0.000 0.000 0.285 19 T C -0.894 173.840 174.700 0.055 0.000 1.009 19 T CA -0.577 61.539 62.100 0.027 0.000 0.989 19 T CB 1.540 70.429 68.868 0.036 0.000 1.004 19 T HN 0.661 nan 8.240 nan 0.000 0.455 20 S N 0.696 116.439 115.700 0.073 0.000 2.570 20 S HA 0.669 5.139 4.470 0.000 0.000 0.270 20 S C -1.299 173.389 174.600 0.146 0.000 1.149 20 S CA -0.606 57.674 58.200 0.133 0.000 0.837 20 S CB 1.734 65.055 63.200 0.203 0.000 1.124 20 S HN 0.627 nan 8.310 nan 0.000 0.465 21 T N 2.418 117.086 114.554 0.189 0.000 2.772 21 T HA 0.566 4.916 4.350 0.000 0.000 0.288 21 T C -0.828 174.085 174.700 0.355 0.000 0.994 21 T CA -0.268 61.966 62.100 0.223 0.000 0.951 21 T CB -0.113 68.848 68.868 0.155 0.000 0.933 21 T HN 0.638 nan 8.240 nan 0.000 0.447 22 c N 3.584 122.386 118.600 0.336 0.000 2.561 22 c HA 0.569 5.139 4.570 0.000 0.000 0.319 22 c C 0.552 174.806 174.090 0.273 0.000 1.198 22 c CA -1.262 55.257 56.329 0.317 0.000 1.665 22 c CB 0.616 43.247 42.510 0.201 0.000 2.258 22 c HN 0.815 nan 8.230 nan 0.000 0.493 23 I N 2.914 123.591 120.570 0.179 0.000 2.533 23 I HA 0.135 4.305 4.170 0.000 0.000 0.284 23 I C 0.812 176.896 176.117 -0.055 0.000 1.109 23 I CA 0.359 61.597 61.300 -0.103 0.000 1.412 23 I CB 0.242 38.181 38.000 -0.102 0.000 1.396 23 I HN 0.618 nan 8.210 nan 0.000 0.543 24 R N 3.902 124.345 120.500 -0.096 0.000 2.641 24 R HA 0.125 4.465 4.340 0.000 0.000 0.269 24 R C 1.250 177.520 176.300 -0.050 0.000 1.074 24 R CA -0.352 55.721 56.100 -0.043 0.000 1.133 24 R CB 0.287 30.566 30.300 -0.034 0.000 1.029 24 R HN 0.597 nan 8.270 nan 0.000 0.488 25 T N 1.154 115.693 114.554 -0.025 0.000 2.699 25 T HA -0.189 4.161 4.350 0.000 0.000 0.268 25 T C 0.958 175.639 174.700 -0.032 0.000 1.036 25 T CA 1.911 63.998 62.100 -0.023 0.000 1.147 25 T CB -0.198 68.663 68.868 -0.012 0.000 0.862 25 T HN 0.617 nan 8.240 nan 0.000 0.446 26 N N 0.205 118.884 118.700 -0.034 0.000 2.236 26 N HA 0.420 5.160 4.740 0.000 0.000 0.196 26 N C 0.362 175.843 175.510 -0.049 0.000 1.114 26 N CA -0.001 53.029 53.050 -0.034 0.000 0.859 26 N CB 0.912 39.386 38.487 -0.022 0.000 0.982 26 N HN 0.481 nan 8.380 nan 0.000 0.493 27 G N -0.896 107.858 108.800 -0.078 0.000 2.375 27 G HA2 0.377 4.337 3.960 0.000 0.000 0.663 27 G HA3 0.377 4.337 3.960 0.000 0.000 0.663 27 G C -0.085 174.728 174.900 -0.145 0.000 1.391 27 G CA -0.694 44.337 45.100 -0.114 0.000 0.949 27 G HN 0.461 nan 8.290 nan 0.000 0.646 28 G N -0.783 107.878 108.800 -0.231 0.000 2.750 28 G HA2 0.256 4.216 3.960 0.000 0.000 0.228 28 G HA3 0.256 4.216 3.960 0.000 0.000 0.228 28 G C -0.483 174.178 174.900 -0.398 0.000 1.367 28 G CA 0.450 45.420 45.100 -0.216 0.000 0.871 28 G HN 1.851 nan 8.290 nan 0.000 0.560 29 Y N -0.170 120.146 120.300 0.027 0.000 2.545 29 Y HA 0.684 5.235 4.550 0.001 0.000 0.348 29 Y C 0.434 176.361 175.900 0.045 0.000 1.002 29 Y CA -0.649 57.477 58.100 0.045 0.000 1.039 29 Y CB 2.569 41.053 38.460 0.039 0.000 1.271 29 Y HN 0.895 nan 8.280 nan 0.000 0.467 30 N N -0.547 118.288 118.700 0.226 0.000 2.242 30 N HA 0.545 5.285 4.740 0.000 0.000 0.292 30 N C -1.769 173.830 175.510 0.149 0.000 1.125 30 N CA -0.444 52.695 53.050 0.148 0.000 0.783 30 N CB 1.952 40.498 38.487 0.098 0.000 1.558 30 N HN 0.551 nan 8.380 nan 0.000 0.472 31 T N 1.107 115.725 114.554 0.107 0.000 2.797 31 T HA 0.707 5.057 4.350 0.000 0.000 0.279 31 T C -0.786 173.955 174.700 0.069 0.000 0.991 31 T CA -0.542 61.613 62.100 0.091 0.000 0.979 31 T CB 0.741 69.652 68.868 0.071 0.000 0.943 31 T HN 0.622 nan 8.240 nan 0.000 0.444 32 S N 1.709 117.447 115.700 0.063 0.000 2.607 32 S HA 0.834 5.304 4.470 0.000 0.000 0.273 32 S C -1.029 173.590 174.600 0.031 0.000 1.148 32 S CA -0.861 57.365 58.200 0.044 0.000 0.833 32 S CB 1.902 65.128 63.200 0.044 0.000 1.130 32 S HN 0.482 nan 8.310 nan 0.000 0.470 33 S N 0.477 116.189 115.700 0.021 0.000 2.568 33 S HA 0.778 5.249 4.470 0.000 0.000 0.293 33 S C -1.158 173.447 174.600 0.008 0.000 1.089 33 S CA -0.764 57.443 58.200 0.012 0.000 0.945 33 S CB 1.336 64.546 63.200 0.017 0.000 1.077 33 S HN 0.832 nan 8.310 nan 0.000 0.485 34 I N 1.585 122.157 120.570 0.002 0.000 2.619 34 I HA 0.357 4.527 4.170 0.000 0.000 0.292 34 I C -1.734 174.403 176.117 0.034 0.000 1.100 34 I CA -0.613 60.697 61.300 0.017 0.000 1.043 34 I CB 1.835 39.842 38.000 0.011 0.000 1.239 34 I HN 0.512 nan 8.210 nan 0.000 0.420 35 D N 7.271 127.697 120.400 0.043 0.000 2.393 35 D HA 0.226 4.866 4.640 0.000 0.000 0.232 35 D C 0.957 177.313 176.300 0.093 0.000 1.192 35 D CA -0.061 53.971 54.000 0.053 0.000 0.882 35 D CB 0.927 41.743 40.800 0.027 0.000 1.038 35 D HN 0.540 nan 8.370 nan 0.000 0.499 36 L N 3.307 124.620 121.223 0.150 0.000 2.362 36 L HA -0.105 4.235 4.340 0.000 0.000 0.219 36 L C 1.903 178.972 176.870 0.332 0.000 1.134 36 L CA 0.322 55.297 54.840 0.225 0.000 0.807 36 L CB -0.389 41.804 42.059 0.223 0.000 0.927 36 L HN 0.340 nan 8.230 nan 0.000 0.447 37 N N 0.143 119.000 118.700 0.262 0.000 2.364 37 N HA -0.175 4.565 4.740 0.000 0.000 0.183 37 N C 2.018 177.584 175.510 0.095 0.000 1.022 37 N CA 1.282 54.414 53.050 0.136 0.000 0.883 37 N CB 0.012 38.437 38.487 -0.104 0.000 0.965 37 N HN 0.377 nan 8.380 nan 0.000 0.438 38 S N -1.255 114.482 115.700 0.062 0.000 2.423 38 S HA -0.084 4.386 4.470 0.000 0.000 0.231 38 S C 1.516 176.095 174.600 -0.035 0.000 1.014 38 S CA 1.299 59.498 58.200 -0.002 0.000 0.965 38 S CB -0.233 62.952 63.200 -0.026 0.000 0.785 38 S HN 0.201 nan 8.310 nan 0.000 0.495 39 V N -2.866 117.056 119.914 0.013 0.000 3.392 39 V HA 0.565 4.685 4.120 0.000 0.000 0.294 39 V C -0.105 176.051 176.094 0.105 0.000 1.561 39 V CA -0.689 61.593 62.300 -0.030 0.000 1.056 39 V CB -0.468 31.237 31.823 -0.196 0.000 0.882 39 V HN 0.376 nan 8.190 nan 0.000 0.440 40 I N 1.402 122.018 120.570 0.076 0.000 2.465 40 I HA 0.614 4.785 4.170 0.000 0.000 0.291 40 I C -0.414 175.750 176.117 0.078 0.000 1.014 40 I CA -0.312 60.936 61.300 -0.086 0.000 1.093 40 I CB 2.320 40.033 38.000 -0.479 0.000 1.267 40 I HN 0.213 nan 8.210 nan 0.000 0.431 41 E N 4.486 124.681 120.200 -0.009 0.000 2.244 41 E HA 0.296 4.647 4.350 0.000 0.000 0.266 41 E C -1.023 175.596 176.600 0.032 0.000 0.914 41 E CA -0.856 55.581 56.400 0.063 0.000 0.794 41 E CB 1.735 31.455 29.700 0.032 0.000 1.210 41 E HN 0.515 nan 8.360 nan 0.000 0.414 42 N N 2.761 121.513 118.700 0.087 0.000 2.462 42 N HA 0.162 4.903 4.740 0.000 0.000 0.242 42 N C -1.692 173.826 175.510 0.014 0.000 1.010 42 N CA -0.303 52.777 53.050 0.050 0.000 0.939 42 N CB 1.114 39.655 38.487 0.090 0.000 1.127 42 N HN 0.152 nan 8.380 nan 0.000 0.509 43 V N 3.835 123.745 119.914 -0.007 0.000 2.294 43 V HA 0.198 4.318 4.120 0.000 0.000 0.272 43 V C 0.298 176.385 176.094 -0.013 0.000 1.027 43 V CA -0.637 61.658 62.300 -0.008 0.000 0.823 43 V CB 0.416 32.236 31.823 -0.006 0.000 1.030 43 V HN 0.840 nan 8.190 nan 0.000 0.457 44 D N 4.420 124.810 120.400 -0.017 0.000 2.708 44 D HA -0.190 4.450 4.640 0.000 0.000 0.236 44 D C 1.246 177.532 176.300 -0.023 0.000 1.146 44 D CA 2.067 56.053 54.000 -0.023 0.000 0.662 44 D CB -1.079 39.711 40.800 -0.017 0.000 1.059 44 D HN 1.303 nan 8.370 nan 0.000 0.428 45 G N -1.988 106.799 108.800 -0.022 0.000 2.194 45 G HA2 -0.207 3.753 3.960 0.000 0.000 0.236 45 G HA3 -0.207 3.753 3.960 0.000 0.000 0.236 45 G C 0.315 175.212 174.900 -0.005 0.000 0.987 45 G CA 0.296 45.389 45.100 -0.012 0.000 0.635 45 G HN 0.779 nan 8.290 nan 0.000 0.520 46 S N 0.491 116.180 115.700 -0.019 0.000 2.454 46 S HA 0.695 5.165 4.470 0.000 0.000 0.306 46 S C 0.260 174.817 174.600 -0.070 0.000 1.100 46 S CA -0.639 57.538 58.200 -0.038 0.000 1.087 46 S CB 1.607 64.788 63.200 -0.031 0.000 1.019 46 S HN 0.442 nan 8.310 nan 0.000 0.480 47 L N 3.708 124.855 121.223 -0.126 0.000 2.410 47 L HA 0.367 4.708 4.340 0.000 0.000 0.273 47 L C 0.349 177.060 176.870 -0.265 0.000 1.152 47 L CA 0.298 54.995 54.840 -0.239 0.000 0.855 47 L CB 0.207 42.044 42.059 -0.371 0.000 1.129 47 L HN 0.450 nan 8.230 nan 0.000 0.463 48 K N 2.288 122.524 120.400 -0.272 0.000 2.477 48 K HA 0.376 4.697 4.320 0.000 0.000 0.255 48 K C -1.217 175.238 176.600 -0.241 0.000 0.952 48 K CA -0.830 55.329 56.287 -0.214 0.000 0.826 48 K CB 2.069 34.538 32.500 -0.051 0.000 1.331 48 K HN 0.277 nan 8.250 nan 0.000 0.437 49 W N 1.436 122.749 121.300 0.022 0.000 1.966 49 W HA 0.047 4.707 4.660 0.001 0.000 0.367 49 W C 0.541 177.054 176.519 -0.010 0.000 1.451 49 W CA 0.317 57.669 57.345 0.012 0.000 1.538 49 W CB 0.298 29.782 29.460 0.040 0.000 1.251 49 W HN 0.533 nan 8.180 nan 0.000 0.671 50 Q N -0.921 119.027 119.800 0.247 0.000 2.506 50 Q HA -0.132 4.208 4.340 0.000 0.000 0.268 50 Q C -0.194 175.843 176.000 0.062 0.000 1.002 50 Q CA 1.413 57.283 55.803 0.112 0.000 1.052 50 Q CB -2.194 26.610 28.738 0.110 0.000 1.383 50 Q HN 0.841 nan 8.270 nan 0.000 0.537 51 G N -1.344 107.487 108.800 0.052 0.000 2.664 51 G HA2 0.792 4.752 3.960 0.000 0.000 0.303 51 G HA3 0.792 4.752 3.960 0.000 0.000 0.303 51 G C -1.031 173.885 174.900 0.027 0.000 1.243 51 G CA 0.336 45.453 45.100 0.028 0.000 0.826 51 G HN 0.707 nan 8.290 nan 0.000 0.498 52 S N -2.071 113.651 115.700 0.036 0.000 2.643 52 S HA 0.580 5.050 4.470 0.000 0.000 0.270 52 S C -0.175 174.462 174.600 0.061 0.000 1.166 52 S CA 0.194 58.425 58.200 0.052 0.000 0.815 52 S CB 1.708 64.915 63.200 0.012 0.000 1.139 52 S HN 1.796 nan 8.310 nan 0.000 0.472 53 N N -0.415 118.314 118.700 0.047 0.000 2.818 53 N HA -0.173 4.568 4.740 0.000 0.000 0.250 53 N C 0.241 175.727 175.510 -0.041 0.000 1.108 53 N CA 1.046 54.076 53.050 -0.034 0.000 0.745 53 N CB -2.071 36.396 38.487 -0.034 0.000 1.104 53 N HN 0.869 nan 8.380 nan 0.000 0.557 54 F N -0.925 119.003 119.950 -0.037 0.000 2.192 54 F HA -0.063 4.464 4.527 0.000 0.000 0.301 54 F C 1.975 177.766 175.800 -0.015 0.000 1.079 54 F CA 1.080 59.059 58.000 -0.035 0.000 1.303 54 F CB -0.589 38.377 39.000 -0.057 0.000 1.024 54 F HN 0.176 nan 8.300 nan 0.000 0.494 55 I N 1.290 121.251 120.570 -1.015 0.000 2.567 55 I HA -0.188 3.982 4.170 0.000 0.000 0.257 55 I C 2.279 178.229 176.117 -0.278 0.000 1.184 55 I CA 1.244 62.090 61.300 -0.755 0.000 1.451 55 I CB -0.807 36.730 38.000 -0.772 0.000 1.089 55 I HN 0.297 nan 8.210 nan 0.000 0.441 56 E N 0.217 120.301 120.200 -0.193 0.000 2.204 56 E HA -0.175 4.175 4.350 0.000 0.000 0.195 56 E C 1.522 178.101 176.600 -0.034 0.000 0.990 56 E CA 1.789 58.135 56.400 -0.090 0.000 0.821 56 E CB -0.153 29.506 29.700 -0.069 0.000 0.750 56 E HN 0.537 nan 8.360 nan 0.000 0.477 57 T N -3.477 111.070 114.554 -0.012 0.000 3.275 57 T HA 0.399 4.749 4.350 0.000 0.000 0.298 57 T C -0.023 174.749 174.700 0.119 0.000 0.988 57 T CA -0.536 61.580 62.100 0.025 0.000 0.936 57 T CB -0.814 68.041 68.868 -0.022 0.000 1.159 57 T HN 0.021 nan 8.240 nan 0.000 0.519 58 c N 1.935 120.631 118.600 0.159 0.000 2.889 58 c HA 0.959 5.530 4.570 0.000 0.000 0.307 58 c C -0.132 174.070 174.090 0.188 0.000 1.251 58 c CA -1.210 55.276 56.329 0.262 0.000 1.593 58 c CB 2.075 44.780 42.510 0.326 0.000 2.104 58 c HN 0.888 nan 8.230 nan 0.000 0.476 59 R N 0.417 121.013 120.500 0.159 0.000 2.795 59 R HA 0.570 4.910 4.340 0.000 0.000 0.268 59 R C -0.781 175.521 176.300 0.003 0.000 1.041 59 R CA -0.603 55.511 56.100 0.024 0.000 0.927 59 R CB 0.329 30.566 30.300 -0.105 0.000 1.235 59 R HN 0.569 nan 8.270 nan 0.000 0.463 60 N N 0.256 118.940 118.700 -0.027 0.000 2.725 60 N HA -0.154 4.586 4.740 0.000 0.000 0.251 60 N C -0.874 174.648 175.510 0.020 0.000 1.031 60 N CA 1.622 54.659 53.050 -0.022 0.000 0.720 60 N CB -1.323 37.127 38.487 -0.061 0.000 0.930 60 N HN 0.841 nan 8.380 nan 0.000 0.543 61 T N -1.860 112.725 114.554 0.052 0.000 2.919 61 T HA 0.449 4.799 4.350 0.000 0.000 0.302 61 T C 0.289 175.020 174.700 0.051 0.000 1.031 61 T CA -0.190 61.959 62.100 0.081 0.000 1.127 61 T CB 2.057 71.011 68.868 0.143 0.000 0.952 61 T HN 0.240 nan 8.240 nan 0.000 0.540 62 Q N 0.627 120.454 119.800 0.045 0.000 2.462 62 Q HA 0.480 4.820 4.340 0.000 0.000 0.285 62 Q C -1.589 174.435 176.000 0.040 0.000 1.035 62 Q CA -1.151 54.673 55.803 0.036 0.000 0.799 62 Q CB 2.539 31.292 28.738 0.024 0.000 1.452 62 Q HN 0.671 nan 8.270 nan 0.000 0.404 63 L N 1.460 122.710 121.223 0.045 0.000 2.281 63 L HA 0.613 4.953 4.340 0.000 0.000 0.285 63 L C -1.051 175.844 176.870 0.042 0.000 1.074 63 L CA 0.209 55.082 54.840 0.055 0.000 0.817 63 L CB 0.872 42.974 42.059 0.072 0.000 1.168 63 L HN 0.709 nan 8.230 nan 0.000 0.434 64 A N 4.339 127.182 122.820 0.038 0.000 2.304 64 A HA 0.743 5.063 4.320 0.000 0.000 0.323 64 A C 0.711 178.312 177.584 0.029 0.000 1.195 64 A CA 0.153 52.207 52.037 0.027 0.000 0.826 64 A CB 0.358 19.369 19.000 0.019 0.000 1.184 64 A HN 1.457 nan 8.150 nan 0.000 0.496 65 G N 1.799 110.611 108.800 0.020 0.000 2.582 65 G HA2 -0.259 3.702 3.960 0.000 0.000 0.288 65 G HA3 -0.259 3.702 3.960 0.000 0.000 0.288 65 G C 1.185 176.093 174.900 0.014 0.000 1.247 65 G CA 0.631 45.738 45.100 0.011 0.000 0.972 65 G HN 1.305 nan 8.290 nan 0.000 0.557 66 S N 0.052 115.746 115.700 -0.011 0.000 2.478 66 S HA 0.262 4.732 4.470 0.000 0.000 0.222 66 S C 2.027 176.617 174.600 -0.016 0.000 1.008 66 S CA 1.686 59.862 58.200 -0.040 0.000 0.928 66 S CB 0.041 63.172 63.200 -0.116 0.000 0.781 66 S HN 1.804 nan 8.310 nan 0.000 0.518 67 S N -0.268 115.447 115.700 0.025 0.000 2.820 67 S HA 0.273 4.743 4.470 0.000 0.000 0.265 67 S C -0.363 174.346 174.600 0.181 0.000 1.043 67 S CA -0.565 57.709 58.200 0.123 0.000 1.245 67 S CB 0.275 63.455 63.200 -0.033 0.000 1.187 67 S HN 0.175 nan 8.310 nan 0.000 0.673 68 E N 1.656 121.919 120.200 0.105 0.000 2.197 68 E HA 0.379 4.729 4.350 0.000 0.000 0.281 68 E C -1.242 175.390 176.600 0.053 0.000 0.995 68 E CA -0.713 55.731 56.400 0.074 0.000 0.808 68 E CB 2.017 31.739 29.700 0.038 0.000 1.093 68 E HN 0.328 nan 8.360 nan 0.000 0.394 69 L N 2.596 123.825 121.223 0.010 0.000 2.281 69 L HA 0.416 4.756 4.340 0.000 0.000 0.285 69 L C -0.815 176.021 176.870 -0.056 0.000 1.074 69 L CA -0.095 54.723 54.840 -0.037 0.000 0.817 69 L CB 0.722 42.703 42.059 -0.130 0.000 1.168 69 L HN 0.525 nan 8.230 nan 0.000 0.434 70 A N 4.559 127.367 122.820 -0.020 0.000 2.337 70 A HA 0.992 5.313 4.320 0.000 0.000 0.329 70 A C -0.540 177.047 177.584 0.005 0.000 1.146 70 A CA 0.111 52.139 52.037 -0.014 0.000 0.800 70 A CB 1.205 20.206 19.000 0.002 0.000 1.220 70 A HN 1.291 nan 8.150 nan 0.000 0.472 71 A N 1.601 124.428 122.820 0.012 0.000 2.588 71 A HA 0.745 5.066 4.320 0.000 0.000 0.290 71 A C -1.181 176.444 177.584 0.068 0.000 1.136 71 A CA -0.653 51.418 52.037 0.057 0.000 0.681 71 A CB 0.936 20.002 19.000 0.111 0.000 1.282 71 A HN 0.737 nan 8.150 nan 0.000 0.421 72 E N -0.022 120.237 120.200 0.099 0.000 2.129 72 E HA 0.520 4.870 4.350 0.000 0.000 0.268 72 E C -1.381 175.425 176.600 0.343 0.000 0.900 72 E CA -0.359 56.138 56.400 0.162 0.000 0.755 72 E CB 1.563 31.289 29.700 0.043 0.000 1.117 72 E HN 0.565 nan 8.360 nan 0.000 0.410 73 c N 2.895 121.680 118.600 0.309 0.000 2.507 73 c HA 0.352 4.923 4.570 0.000 0.000 0.319 73 c C 0.035 174.152 174.090 0.045 0.000 1.208 73 c CA -1.007 55.458 56.329 0.225 0.000 1.619 73 c CB 1.168 43.749 42.510 0.119 0.000 2.230 73 c HN 0.677 nan 8.230 nan 0.000 0.492 74 K N 1.931 122.207 120.400 -0.207 0.000 2.322 74 K HA 0.347 4.668 4.320 0.000 0.000 0.283 74 K C 0.767 177.256 176.600 -0.185 0.000 1.042 74 K CA 0.138 56.175 56.287 -0.417 0.000 0.958 74 K CB 0.891 33.041 32.500 -0.583 0.000 0.984 74 K HN 0.897 nan 8.250 nan 0.000 0.473 75 T N -0.080 114.382 114.554 -0.152 0.000 2.698 75 T HA 0.108 4.458 4.350 0.000 0.000 0.295 75 T C 1.263 175.906 174.700 -0.095 0.000 1.007 75 T CA -0.401 61.645 62.100 -0.089 0.000 0.980 75 T CB 0.706 69.537 68.868 -0.061 0.000 1.036 75 T HN 0.543 nan 8.240 nan 0.000 0.526 76 R N 0.159 120.621 120.500 -0.064 0.000 2.115 76 R HA 0.044 4.384 4.340 0.000 0.000 0.230 76 R C 2.497 178.761 176.300 -0.060 0.000 1.111 76 R CA 1.052 57.118 56.100 -0.057 0.000 0.976 76 R CB -0.691 29.587 30.300 -0.037 0.000 0.870 76 R HN 0.783 nan 8.270 nan 0.000 0.445 77 A N 0.801 123.586 122.820 -0.058 0.000 2.235 77 A HA -0.062 4.258 4.320 0.000 0.000 0.208 77 A C 0.217 177.757 177.584 -0.073 0.000 1.172 77 A CA 0.288 52.293 52.037 -0.053 0.000 0.786 77 A CB 0.186 19.164 19.000 -0.038 0.000 0.804 77 A HN 0.248 nan 8.150 nan 0.000 0.479 78 Q N -1.849 117.882 119.800 -0.116 0.000 2.502 78 Q HA -0.202 4.138 4.340 0.000 0.000 0.273 78 Q C -0.095 175.789 176.000 -0.193 0.000 1.127 78 Q CA 1.437 57.134 55.803 -0.176 0.000 0.952 78 Q CB -2.131 26.534 28.738 -0.121 0.000 1.333 78 Q HN 0.895 nan 8.270 nan 0.000 0.494 79 Q N -0.157 119.546 119.800 -0.161 0.000 2.307 79 Q HA 0.566 4.906 4.340 0.000 0.000 0.262 79 Q C -0.925 175.001 176.000 -0.124 0.000 0.961 79 Q CA -0.344 55.405 55.803 -0.089 0.000 0.882 79 Q CB 0.636 29.359 28.738 -0.025 0.000 1.264 79 Q HN 0.077 nan 8.270 nan 0.000 0.446 80 F N 3.509 123.461 119.950 0.004 0.000 2.538 80 F HA 0.328 4.855 4.527 0.000 0.000 0.371 80 F C 0.358 176.161 175.800 0.004 0.000 1.087 80 F CA 0.041 58.044 58.000 0.006 0.000 1.250 80 F CB 0.645 39.649 39.000 0.006 0.000 1.110 80 F HN 0.389 nan 8.300 nan 0.000 0.570 81 V N -0.479 119.548 119.914 0.187 0.000 2.962 81 V HA 0.624 4.745 4.120 0.000 0.000 0.313 81 V C -0.284 175.870 176.094 0.099 0.000 1.099 81 V CA -1.095 61.270 62.300 0.108 0.000 0.971 81 V CB 1.542 33.397 31.823 0.052 0.000 1.028 81 V HN 0.584 nan 8.190 nan 0.000 0.430 82 S N 2.018 117.756 115.700 0.063 0.000 2.549 82 S HA 0.581 5.051 4.470 0.000 0.000 0.279 82 S C 0.100 174.716 174.600 0.026 0.000 1.321 82 S CA 0.154 58.380 58.200 0.043 0.000 1.054 82 S CB 0.826 64.042 63.200 0.027 0.000 0.899 82 S HN 1.219 nan 8.310 nan 0.000 0.497 83 T N 2.188 116.751 114.554 0.015 0.000 2.894 83 T HA 0.597 4.947 4.350 0.000 0.000 0.309 83 T C -1.930 172.749 174.700 -0.036 0.000 1.208 83 T CA -0.978 61.114 62.100 -0.013 0.000 1.016 83 T CB 0.886 69.741 68.868 -0.022 0.000 1.192 83 T HN 0.730 nan 8.240 nan 0.000 0.491 84 K N 2.790 123.158 120.400 -0.053 0.000 2.508 84 K HA 0.836 5.157 4.320 0.000 0.000 0.260 84 K C -1.489 175.053 176.600 -0.097 0.000 0.949 84 K CA -1.090 55.157 56.287 -0.066 0.000 0.834 84 K CB 2.509 34.992 32.500 -0.028 0.000 1.365 84 K HN 0.580 nan 8.250 nan 0.000 0.437 85 I N 1.231 121.728 120.570 -0.123 0.000 2.656 85 I HA 0.267 4.438 4.170 0.000 0.000 0.292 85 I C -1.585 174.521 176.117 -0.018 0.000 1.144 85 I CA -0.889 60.327 61.300 -0.140 0.000 1.038 85 I CB 2.344 40.103 38.000 -0.401 0.000 1.244 85 I HN 0.755 nan 8.210 nan 0.000 0.420 86 N N 7.022 125.787 118.700 0.109 0.000 2.406 86 N HA 0.252 4.992 4.740 0.000 0.000 0.251 86 N C 0.650 176.384 175.510 0.375 0.000 1.069 86 N CA -0.025 53.138 53.050 0.188 0.000 0.947 86 N CB 0.903 39.482 38.487 0.154 0.000 1.111 86 N HN 0.676 nan 8.380 nan 0.000 0.497 87 L N 1.732 123.176 121.223 0.369 0.000 2.265 87 L HA -0.086 4.254 4.340 0.000 0.000 0.215 87 L C 1.098 178.274 176.870 0.510 0.000 1.117 87 L CA 0.615 55.774 54.840 0.532 0.000 0.782 87 L CB -0.113 42.181 42.059 0.393 0.000 0.914 87 L HN 0.419 nan 8.230 nan 0.000 0.441 88 D N 0.246 120.877 120.400 0.385 0.000 2.309 88 D HA -0.157 4.484 4.640 0.000 0.000 0.212 88 D C 1.607 177.934 176.300 0.046 0.000 0.968 88 D CA 0.796 54.921 54.000 0.208 0.000 0.882 88 D CB -0.062 40.758 40.800 0.033 0.000 0.918 88 D HN 0.323 nan 8.370 nan 0.000 0.503 89 D N -0.489 119.947 120.400 0.060 0.000 2.123 89 D HA -0.141 4.499 4.640 0.000 0.000 0.196 89 D C 1.551 177.417 176.300 -0.723 0.000 0.992 89 D CA 1.202 55.051 54.000 -0.253 0.000 0.833 89 D CB -0.016 40.736 40.800 -0.079 0.000 0.954 89 D HN 0.459 nan 8.370 nan 0.000 0.455 90 H N -1.768 116.963 119.070 -0.565 0.000 3.622 90 H HA 0.182 4.738 4.556 0.000 0.000 0.259 90 H C 0.125 175.150 175.328 -0.504 0.000 1.145 90 H CA -0.270 55.284 56.048 -0.823 0.000 1.178 90 H CB 1.672 30.512 29.762 -1.536 0.000 1.542 90 H HN -0.001 nan 8.280 nan 0.000 0.586 91 I N 2.227 122.761 120.570 -0.059 0.000 2.325 91 I HA 0.400 4.571 4.170 0.000 0.000 0.291 91 I C 0.711 176.889 176.117 0.103 0.000 1.019 91 I CA -0.424 60.886 61.300 0.016 0.000 1.302 91 I CB 0.688 38.656 38.000 -0.053 0.000 1.401 91 I HN -0.004 nan 8.210 nan 0.000 0.485 92 A N 5.414 128.259 122.820 0.041 0.000 2.330 92 A HA 0.900 5.221 4.320 0.000 0.000 0.329 92 A C -0.242 177.407 177.584 0.108 0.000 1.135 92 A CA -0.673 51.412 52.037 0.080 0.000 0.817 92 A CB 1.420 20.421 19.000 0.002 0.000 1.269 92 A HN 0.767 nan 8.150 nan 0.000 0.469 93 A N 1.364 124.260 122.820 0.127 0.000 2.253 93 A HA 0.633 4.953 4.320 0.000 0.000 0.316 93 A C -0.577 177.043 177.584 0.059 0.000 1.327 93 A CA -0.236 51.866 52.037 0.108 0.000 0.917 93 A CB -0.324 18.758 19.000 0.138 0.000 1.162 93 A HN 0.640 nan 8.150 nan 0.000 0.535 94 I N 2.586 123.184 120.570 0.046 0.000 2.330 94 I HA 0.184 4.354 4.170 0.000 0.000 0.286 94 I C 0.084 176.218 176.117 0.029 0.000 1.025 94 I CA -0.274 61.044 61.300 0.029 0.000 1.197 94 I CB 1.177 39.191 38.000 0.023 0.000 1.358 94 I HN 0.799 nan 8.210 nan 0.000 0.467 95 D N 5.733 126.146 120.400 0.023 0.000 2.692 95 D HA -0.219 4.421 4.640 0.000 0.000 0.233 95 D C 1.096 177.414 176.300 0.030 0.000 1.172 95 D CA 1.598 55.610 54.000 0.019 0.000 0.636 95 D CB -0.681 40.127 40.800 0.013 0.000 1.028 95 D HN 1.089 nan 8.370 nan 0.000 0.419 96 G N -1.275 107.552 108.800 0.045 0.000 2.159 96 G HA2 -0.247 3.714 3.960 0.000 0.000 0.256 96 G HA3 -0.247 3.714 3.960 0.000 0.000 0.256 96 G C 0.423 175.369 174.900 0.077 0.000 0.977 96 G CA 0.476 45.617 45.100 0.069 0.000 0.652 96 G HN 0.737 nan 8.290 nan 0.000 0.531 97 T N 0.964 115.555 114.554 0.062 0.000 2.824 97 T HA 0.603 4.954 4.350 0.000 0.000 0.282 97 T C 0.386 175.115 174.700 0.049 0.000 0.993 97 T CA -0.598 61.535 62.100 0.054 0.000 0.967 97 T CB 1.764 70.657 68.868 0.042 0.000 0.960 97 T HN 0.343 nan 8.240 nan 0.000 0.441 98 L N 4.000 125.244 121.223 0.035 0.000 2.410 98 L HA 0.409 4.749 4.340 0.000 0.000 0.273 98 L C 0.443 177.324 176.870 0.019 0.000 1.144 98 L CA 0.012 54.855 54.840 0.004 0.000 0.863 98 L CB 0.168 42.192 42.059 -0.059 0.000 1.140 98 L HN 0.295 nan 8.230 nan 0.000 0.463 99 K N 3.244 123.661 120.400 0.028 0.000 2.498 99 K HA 0.279 4.599 4.320 0.000 0.000 0.254 99 K C -1.191 175.457 176.600 0.080 0.000 0.933 99 K CA -0.900 55.423 56.287 0.060 0.000 0.806 99 K CB 2.303 34.833 32.500 0.048 0.000 1.301 99 K HN 0.245 nan 8.250 nan 0.000 0.432 100 Y N 1.461 121.762 120.300 0.003 0.000 2.425 100 Y HA 0.112 4.662 4.550 0.000 0.000 0.331 100 Y C 0.414 176.312 175.900 -0.004 0.000 1.157 100 Y CA 0.831 58.930 58.100 -0.001 0.000 1.372 100 Y CB 0.770 39.231 38.460 0.002 0.000 1.253 100 Y HN 0.632 nan 8.280 nan 0.000 0.536 101 E N 0.000 119.868 120.200 -0.554 0.000 2.725 101 E HA 0.000 4.350 4.350 0.000 0.000 0.291 101 E CA 0.000 56.198 56.400 -0.336 0.000 0.976 101 E CB 0.000 29.571 29.700 -0.215 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440