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 1zhs_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASYKVNIPAG PLWSNAEAQQ VGPKIAAAHQ GNFTGQWTTV VESAMSVVEV DATA SEQUENCE ELQVENTGIH EFKTDVLAGP LWSNDEAQKL GPQIAASYGA EFTGQWRTIV DATA SEQUENCE EGVMSVIQIK YTF 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 0.000 177.662 177.584 0.130 0.000 1.274 1 A CA 0.000 52.090 52.037 0.088 0.000 0.836 1 A CB 0.000 19.050 19.000 0.083 0.000 0.831 2 S N 0.185 115.961 115.700 0.126 0.000 2.638 2 S HA 0.993 5.467 4.470 0.006 0.000 0.302 2 S C -0.661 174.063 174.600 0.206 0.000 1.096 2 S CA -0.275 58.001 58.200 0.127 0.000 0.953 2 S CB 1.630 64.846 63.200 0.027 0.000 1.107 2 S HN 2.026 nan 8.310 nan 0.000 0.503 3 Y N -1.515 118.801 120.300 0.025 0.000 2.625 3 Y HA 0.830 5.385 4.550 0.007 0.000 0.338 3 Y C -1.372 174.539 175.900 0.019 0.000 1.123 3 Y CA -1.317 56.794 58.100 0.018 0.000 1.046 3 Y CB 0.766 39.236 38.460 0.017 0.000 1.299 3 Y HN 0.671 nan 8.280 nan 0.000 0.464 4 K N 1.796 122.234 120.400 0.064 0.000 2.207 4 K HA 0.796 5.120 4.320 0.006 0.000 0.255 4 K C -1.202 175.434 176.600 0.059 0.000 0.941 4 K CA -0.835 55.440 56.287 -0.020 0.000 0.825 4 K CB 2.608 35.108 32.500 0.000 0.000 1.119 4 K HN 0.765 nan 8.250 nan 0.000 0.430 5 V N -1.414 118.504 119.914 0.005 0.000 3.147 5 V HA 0.550 4.674 4.120 0.006 0.000 0.306 5 V C -1.228 174.871 176.094 0.008 0.000 1.209 5 V CA -1.175 61.148 62.300 0.037 0.000 1.023 5 V CB 2.132 33.992 31.823 0.062 0.000 1.059 5 V HN 0.604 nan 8.190 nan 0.000 0.435 6 N N 1.827 120.534 118.700 0.011 0.000 2.455 6 N HA 0.675 5.419 4.740 0.006 0.000 0.280 6 N C -0.893 174.601 175.510 -0.026 0.000 1.055 6 N CA -0.198 52.860 53.050 0.014 0.000 0.961 6 N CB 1.732 40.233 38.487 0.023 0.000 1.121 6 N HN 0.757 nan 8.380 nan 0.000 0.476 7 I N 2.679 123.223 120.570 -0.043 0.000 2.474 7 I HA 0.344 4.518 4.170 0.006 0.000 0.294 7 I C -2.207 173.865 176.117 -0.075 0.000 1.005 7 I CA -2.329 58.901 61.300 -0.117 0.000 1.113 7 I CB 2.298 40.153 38.000 -0.241 0.000 1.289 7 I HN 0.140 nan 8.210 nan 0.000 0.436 8 P HA 0.077 nan 4.420 nan 0.000 0.268 8 P C -0.251 177.019 177.300 -0.050 0.000 1.205 8 P CA 0.058 63.131 63.100 -0.045 0.000 0.771 8 P CB 0.867 32.546 31.700 -0.036 0.000 0.858 9 A N 2.333 125.119 122.820 -0.057 0.000 2.600 9 A HA 0.595 4.919 4.320 0.006 0.000 0.252 9 A C 0.821 178.351 177.584 -0.090 0.000 1.200 9 A CA 0.483 52.469 52.037 -0.084 0.000 0.981 9 A CB -0.527 18.393 19.000 -0.133 0.000 1.207 9 A HN 0.766 nan 8.150 nan 0.000 0.577 10 G N 0.481 109.236 108.800 -0.075 0.000 2.782 10 G HA2 -0.108 3.856 3.960 0.006 0.000 0.228 10 G HA3 -0.108 3.856 3.960 0.006 0.000 0.228 10 G C -2.954 171.853 174.900 -0.155 0.000 1.372 10 G CA -0.377 44.674 45.100 -0.081 0.000 0.862 10 G HN 0.395 nan 8.290 nan 0.000 0.547 11 P HA 0.378 nan 4.420 nan 0.000 0.271 11 P C -0.224 176.691 177.300 -0.643 0.000 1.226 11 P CA 0.217 63.017 63.100 -0.501 0.000 0.765 11 P CB 0.592 31.925 31.700 -0.611 0.000 0.835 12 L N 4.021 124.864 121.223 -0.634 0.000 2.325 12 L HA 0.352 4.696 4.340 0.006 0.000 0.281 12 L C 0.598 177.167 176.870 -0.502 0.000 1.004 12 L CA -0.550 53.977 54.840 -0.522 0.000 0.823 12 L CB 1.538 43.300 42.059 -0.496 0.000 1.236 12 L HN 0.454 nan 8.230 nan 0.000 0.415 13 W N 1.265 122.561 121.300 -0.007 0.000 3.077 13 W HA 0.128 4.792 4.660 0.006 0.000 0.266 13 W C 0.914 177.494 176.519 0.103 0.000 1.300 13 W CA -0.199 57.183 57.345 0.062 0.000 1.586 13 W CB 0.348 29.824 29.460 0.027 0.000 1.103 13 W HN 0.537 nan 8.180 nan 0.000 0.652 14 S N -1.393 114.428 115.700 0.201 0.000 2.588 14 S HA 0.187 4.661 4.470 0.006 0.000 0.269 14 S C 0.302 174.969 174.600 0.113 0.000 1.157 14 S CA -0.785 57.546 58.200 0.217 0.000 0.824 14 S CB 1.295 64.588 63.200 0.156 0.000 1.126 14 S HN 0.120 nan 8.310 nan 0.000 0.464 15 N N 0.651 119.551 118.700 0.333 0.000 2.244 15 N HA -0.122 4.622 4.740 0.006 0.000 0.183 15 N C 1.746 177.288 175.510 0.054 0.000 1.016 15 N CA 1.300 54.565 53.050 0.359 0.000 0.866 15 N CB -0.375 38.393 38.487 0.468 0.000 0.980 15 N HN 0.742 nan 8.380 nan 0.000 0.430 16 A N 1.431 124.283 122.820 0.053 0.000 1.858 16 A HA -0.202 4.122 4.320 0.006 0.000 0.216 16 A C 2.098 179.642 177.584 -0.067 0.000 1.190 16 A CA 1.678 53.722 52.037 0.011 0.000 0.617 16 A CB -0.815 18.203 19.000 0.030 0.000 0.827 16 A HN 0.610 nan 8.150 nan 0.000 0.443 17 E N -0.089 120.051 120.200 -0.100 0.000 2.031 17 E HA -0.135 4.218 4.350 0.006 0.000 0.193 17 E C 2.156 178.570 176.600 -0.309 0.000 0.994 17 E CA 1.253 57.560 56.400 -0.155 0.000 0.800 17 E CB -0.359 29.276 29.700 -0.110 0.000 0.752 17 E HN 0.477 nan 8.360 nan 0.000 0.447 18 A N 1.033 123.521 122.820 -0.553 0.000 1.917 18 A HA -0.245 4.079 4.320 0.006 0.000 0.219 18 A C 2.158 179.408 177.584 -0.557 0.000 1.182 18 A CA 1.786 53.299 52.037 -0.873 0.000 0.633 18 A CB -0.599 17.178 19.000 -2.039 0.000 0.819 18 A HN 0.343 nan 8.150 nan 0.000 0.448 19 Q N -0.979 118.665 119.800 -0.259 0.000 2.364 19 Q HA -0.122 4.222 4.340 0.006 0.000 0.207 19 Q C 1.853 177.808 176.000 -0.075 0.000 0.970 19 Q CA 1.377 57.180 55.803 -0.000 0.000 0.888 19 Q CB -0.115 28.677 28.738 0.091 0.000 0.951 19 Q HN 0.882 nan 8.270 nan 0.000 0.469 20 Q N -0.755 118.949 119.800 -0.160 0.000 2.349 20 Q HA 0.030 4.373 4.340 0.006 0.000 0.209 20 Q C 1.812 177.693 176.000 -0.197 0.000 0.920 20 Q CA 0.215 55.938 55.803 -0.133 0.000 0.901 20 Q CB 0.808 29.488 28.738 -0.098 0.000 1.021 20 Q HN 0.125 nan 8.270 nan 0.000 0.519 21 V N -0.506 119.234 119.914 -0.290 0.000 2.599 21 V HA -0.017 4.107 4.120 0.006 0.000 0.245 21 V C 2.123 177.954 176.094 -0.438 0.000 1.046 21 V CA 1.489 63.605 62.300 -0.307 0.000 1.065 21 V CB -0.654 30.991 31.823 -0.296 0.000 0.703 21 V HN 0.494 nan 8.190 nan 0.000 0.464 22 G N 1.489 109.831 108.800 -0.764 0.000 2.574 22 G HA2 -0.256 3.708 3.960 0.006 0.000 0.220 22 G HA3 -0.256 3.708 3.960 0.006 0.000 0.220 22 G C -0.222 174.212 174.900 -0.776 0.000 1.173 22 G CA 1.490 45.774 45.100 -1.361 0.000 0.772 22 G HN 0.490 nan 8.290 nan 0.000 0.585 23 P HA -0.046 nan 4.420 nan 0.000 0.218 23 P C 1.872 179.113 177.300 -0.098 0.000 1.148 23 P CA 1.213 64.261 63.100 -0.086 0.000 0.822 23 P CB 0.093 31.789 31.700 -0.006 0.000 0.784 24 K N -0.721 119.590 120.400 -0.149 0.000 2.062 24 K HA -0.012 4.311 4.320 0.006 0.000 0.205 24 K C 1.966 178.508 176.600 -0.096 0.000 1.051 24 K CA 1.057 57.275 56.287 -0.116 0.000 0.941 24 K CB -1.102 31.324 32.500 -0.124 0.000 0.719 24 K HN 0.161 nan 8.250 nan 0.000 0.440 25 I N 1.349 121.849 120.570 -0.117 0.000 2.226 25 I HA -0.190 3.983 4.170 0.006 0.000 0.245 25 I C 2.394 178.550 176.117 0.065 0.000 1.100 25 I CA 1.167 62.449 61.300 -0.029 0.000 1.374 25 I CB -1.484 36.461 38.000 -0.091 0.000 1.057 25 I HN -0.002 nan 8.210 nan 0.000 0.413 26 A N 1.114 123.939 122.820 0.008 0.000 1.883 26 A HA -0.162 4.162 4.320 0.006 0.000 0.217 26 A C 2.597 180.211 177.584 0.051 0.000 1.186 26 A CA 2.287 54.362 52.037 0.064 0.000 0.624 26 A CB -0.921 18.133 19.000 0.091 0.000 0.822 26 A HN 0.417 nan 8.150 nan 0.000 0.444 27 A N -0.212 122.605 122.820 -0.005 0.000 1.940 27 A HA 0.116 4.439 4.320 0.006 0.000 0.219 27 A C 2.462 179.983 177.584 -0.106 0.000 1.176 27 A CA 2.169 54.177 52.037 -0.049 0.000 0.631 27 A CB -0.998 17.959 19.000 -0.072 0.000 0.814 27 A HN 1.173 nan 8.150 nan 0.000 0.446 28 A N -1.730 121.018 122.820 -0.121 0.000 2.070 28 A HA -0.142 4.182 4.320 0.006 0.000 0.220 28 A C 1.655 178.998 177.584 -0.402 0.000 1.159 28 A CA 1.330 53.208 52.037 -0.265 0.000 0.656 28 A CB -0.619 18.232 19.000 -0.247 0.000 0.800 28 A HN 0.683 nan 8.150 nan 0.000 0.453 29 H N -1.170 117.859 119.070 -0.067 0.000 2.486 29 H HA 0.214 4.773 4.556 0.006 0.000 0.284 29 H C -0.236 175.094 175.328 0.004 0.000 1.103 29 H CA 0.225 56.266 56.048 -0.013 0.000 1.089 29 H CB 0.068 29.835 29.762 0.008 0.000 1.603 29 H HN 0.641 nan 8.280 nan 0.000 0.557 30 Q N -0.077 119.739 119.800 0.026 0.000 2.457 30 Q HA -0.150 4.194 4.340 0.006 0.000 0.283 30 Q C 0.518 176.553 176.000 0.058 0.000 1.234 30 Q CA 0.642 56.470 55.803 0.042 0.000 0.877 30 Q CB -1.142 27.650 28.738 0.090 0.000 1.250 30 Q HN 0.635 nan 8.270 nan 0.000 0.481 31 G N -0.242 108.590 108.800 0.053 0.000 3.211 31 G HA2 0.643 4.607 3.960 0.006 0.000 0.262 31 G HA3 0.643 4.607 3.960 0.006 0.000 0.262 31 G C -0.801 174.123 174.900 0.040 0.000 1.352 31 G CA -0.615 44.504 45.100 0.031 0.000 1.004 31 G HN 0.113 nan 8.290 nan 0.000 0.559 32 N N -0.220 118.503 118.700 0.040 0.000 2.352 32 N HA 0.248 4.991 4.740 0.006 0.000 0.291 32 N C -1.651 173.930 175.510 0.119 0.000 1.040 32 N CA -0.441 52.649 53.050 0.067 0.000 0.864 32 N CB 2.707 41.213 38.487 0.032 0.000 1.440 32 N HN 0.306 nan 8.380 nan 0.000 0.483 33 F N 2.520 122.460 119.950 -0.015 0.000 2.538 33 F HA 0.064 4.593 4.527 0.005 0.000 0.371 33 F C 1.900 177.701 175.800 0.001 0.000 1.087 33 F CA -0.049 57.945 58.000 -0.009 0.000 1.250 33 F CB 0.659 39.652 39.000 -0.013 0.000 1.110 33 F HN 0.498 nan 8.300 nan 0.000 0.570 34 T N 1.461 115.738 114.554 -0.461 0.000 3.067 34 T HA 0.291 4.645 4.350 0.006 0.000 0.257 34 T C 1.476 175.777 174.700 -0.665 0.000 1.105 34 T CA 0.642 62.487 62.100 -0.425 0.000 1.104 34 T CB -0.240 68.480 68.868 -0.247 0.000 0.925 34 T HN 1.369 nan 8.240 nan 0.000 0.498 35 G N 0.470 108.350 108.800 -1.533 0.000 2.238 35 G HA2 -0.167 3.797 3.960 0.006 0.000 0.217 35 G HA3 -0.167 3.797 3.960 0.006 0.000 0.217 35 G C -0.050 174.587 174.900 -0.438 0.000 0.996 35 G CA -0.316 44.162 45.100 -1.037 0.000 0.632 35 G HN 0.591 nan 8.290 nan 0.000 0.503 36 Q N 0.439 120.032 119.800 -0.346 0.000 2.261 36 Q HA 0.586 4.929 4.340 0.006 0.000 0.252 36 Q C 0.222 176.406 176.000 0.306 0.000 0.915 36 Q CA -0.056 55.747 55.803 0.001 0.000 0.915 36 Q CB 1.475 30.180 28.738 -0.055 0.000 1.204 36 Q HN 0.852 nan 8.270 nan 0.000 0.421 37 W N 0.090 121.443 121.300 0.089 0.000 2.989 37 W HA 0.636 5.300 4.660 0.006 0.000 0.344 37 W C -1.755 174.790 176.519 0.044 0.000 1.233 37 W CA -0.722 56.694 57.345 0.118 0.000 1.187 37 W CB 1.081 30.660 29.460 0.199 0.000 1.443 37 W HN 0.542 nan 8.180 nan 0.000 0.573 38 T N 0.514 115.045 114.554 -0.037 0.000 2.977 38 T HA 0.333 4.687 4.350 0.006 0.000 0.345 38 T C -1.430 173.245 174.700 -0.042 0.000 1.562 38 T CA -0.152 61.744 62.100 -0.340 0.000 1.090 38 T CB 1.412 70.122 68.868 -0.263 0.000 1.383 38 T HN 0.521 nan 8.240 nan 0.000 0.484 39 T N 3.206 117.700 114.554 -0.099 0.000 2.761 39 T HA 0.330 4.684 4.350 0.006 0.000 0.296 39 T C 1.768 176.443 174.700 -0.041 0.000 0.934 39 T CA 0.020 62.116 62.100 -0.008 0.000 1.091 39 T CB 0.760 69.618 68.868 -0.015 0.000 0.896 39 T HN 0.677 nan 8.240 nan 0.000 0.515 40 V N 2.278 122.177 119.914 -0.025 0.000 2.992 40 V HA 0.314 4.438 4.120 0.006 0.000 0.250 40 V C 0.494 176.573 176.094 -0.025 0.000 1.090 40 V CA 0.284 62.568 62.300 -0.026 0.000 1.101 40 V CB 0.058 31.871 31.823 -0.018 0.000 0.743 40 V HN 0.514 nan 8.190 nan 0.000 0.468 41 V N 1.653 121.549 119.914 -0.030 0.000 2.419 41 V HA 0.345 4.469 4.120 0.006 0.000 0.287 41 V C -0.053 176.023 176.094 -0.030 0.000 1.017 41 V CA -0.712 61.575 62.300 -0.023 0.000 0.844 41 V CB 1.349 33.161 31.823 -0.018 0.000 1.011 41 V HN 0.527 nan 8.190 nan 0.000 0.429 42 E N 3.347 123.543 120.200 -0.008 0.000 2.820 42 E HA -0.051 4.303 4.350 0.006 0.000 0.251 42 E C 1.010 177.631 176.600 0.036 0.000 0.944 42 E CA 1.152 57.560 56.400 0.014 0.000 0.955 42 E CB 0.206 29.930 29.700 0.040 0.000 0.904 42 E HN 0.994 nan 8.360 nan 0.000 0.513 43 S N 1.777 117.490 115.700 0.022 0.000 3.358 43 S HA -0.325 4.149 4.470 0.006 0.000 0.309 43 S C 0.354 174.986 174.600 0.053 0.000 1.247 43 S CA 1.517 59.799 58.200 0.138 0.000 0.961 43 S CB -1.167 62.264 63.200 0.384 0.000 1.074 43 S HN 0.788 nan 8.310 nan 0.000 0.625 44 A N -1.195 121.580 122.820 -0.075 0.000 1.937 44 A HA 0.741 5.065 4.320 0.006 0.000 0.198 44 A C 0.261 177.791 177.584 -0.089 0.000 1.635 44 A CA 0.922 52.937 52.037 -0.037 0.000 1.111 44 A CB 0.423 19.428 19.000 0.009 0.000 1.165 44 A HN 1.098 nan 8.150 nan 0.000 0.460 45 M N -0.071 119.461 119.600 -0.114 0.000 2.414 45 M HA 0.647 5.131 4.480 0.006 0.000 0.287 45 M C -1.970 174.280 176.300 -0.084 0.000 1.181 45 M CA -0.136 55.107 55.300 -0.096 0.000 0.933 45 M CB 2.105 34.677 32.600 -0.047 0.000 1.732 45 M HN 0.023 nan 8.290 nan 0.000 0.486 46 S N 1.927 117.588 115.700 -0.065 0.000 2.599 46 S HA 0.965 5.439 4.470 0.006 0.000 0.287 46 S C -1.339 173.287 174.600 0.042 0.000 1.105 46 S CA -0.668 57.548 58.200 0.027 0.000 0.899 46 S CB 2.058 65.307 63.200 0.082 0.000 1.100 46 S HN 1.128 nan 8.310 nan 0.000 0.482 47 V N -0.694 119.288 119.914 0.113 0.000 2.823 47 V HA 0.982 5.105 4.120 0.006 0.000 0.312 47 V C -0.618 175.589 176.094 0.188 0.000 1.072 47 V CA -0.969 61.384 62.300 0.089 0.000 0.937 47 V CB 1.352 33.206 31.823 0.051 0.000 1.013 47 V HN 0.856 nan 8.190 nan 0.000 0.430 48 V N 0.093 120.092 119.914 0.142 0.000 2.604 48 V HA 0.659 4.782 4.120 0.006 0.000 0.305 48 V C -0.170 176.080 176.094 0.261 0.000 1.043 48 V CA -0.563 61.904 62.300 0.278 0.000 0.888 48 V CB 1.483 33.342 31.823 0.060 0.000 0.995 48 V HN 1.161 nan 8.190 nan 0.000 0.429 49 E N 2.892 123.292 120.200 0.332 0.000 2.257 49 E HA 0.509 4.863 4.350 0.006 0.000 0.278 49 E C -1.175 175.531 176.600 0.177 0.000 1.049 49 E CA -0.339 56.159 56.400 0.164 0.000 0.876 49 E CB 1.409 31.151 29.700 0.069 0.000 1.035 49 E HN 0.732 nan 8.360 nan 0.000 0.419 50 V N 4.220 124.182 119.914 0.081 0.000 2.540 50 V HA 0.202 4.326 4.120 0.006 0.000 0.302 50 V C -0.393 175.666 176.094 -0.058 0.000 1.035 50 V CA -0.911 61.418 62.300 0.048 0.000 0.873 50 V CB 1.767 33.603 31.823 0.022 0.000 0.992 50 V HN 0.717 nan 8.190 nan 0.000 0.428 51 E N 3.760 123.923 120.200 -0.062 0.000 2.229 51 E HA 0.599 4.953 4.350 0.006 0.000 0.283 51 E C -1.191 175.295 176.600 -0.190 0.000 1.030 51 E CA -0.018 56.303 56.400 -0.131 0.000 0.836 51 E CB 0.835 30.494 29.700 -0.069 0.000 1.068 51 E HN 0.570 nan 8.360 nan 0.000 0.401 52 L N 3.260 124.231 121.223 -0.420 0.000 2.319 52 L HA 0.447 4.790 4.340 0.006 0.000 0.267 52 L C -0.070 176.629 176.870 -0.285 0.000 1.011 52 L CA -1.316 53.278 54.840 -0.411 0.000 0.818 52 L CB 1.785 43.458 42.059 -0.644 0.000 1.316 52 L HN 0.407 nan 8.230 nan 0.000 0.432 53 Q N 0.573 120.354 119.800 -0.031 0.000 2.235 53 Q HA 0.220 4.563 4.340 0.006 0.000 0.250 53 Q C 0.828 176.986 176.000 0.263 0.000 0.909 53 Q CA -0.361 55.507 55.803 0.109 0.000 0.910 53 Q CB 2.328 31.128 28.738 0.102 0.000 1.223 53 Q HN 0.442 nan 8.270 nan 0.000 0.432 54 V N 1.034 121.116 119.914 0.280 0.000 2.343 54 V HA -0.172 3.951 4.120 0.006 0.000 0.247 54 V C 0.869 177.067 176.094 0.173 0.000 1.051 54 V CA 1.747 64.196 62.300 0.248 0.000 1.036 54 V CB -0.093 31.814 31.823 0.140 0.000 0.654 54 V HN 0.742 nan 8.190 nan 0.000 0.451 55 E N 0.681 120.966 120.200 0.140 0.000 2.241 55 E HA 0.233 4.587 4.350 0.006 0.000 0.263 55 E C -1.069 175.603 176.600 0.120 0.000 0.882 55 E CA -0.622 55.849 56.400 0.118 0.000 0.769 55 E CB 0.921 30.673 29.700 0.087 0.000 1.185 55 E HN 0.322 nan 8.360 nan 0.000 0.415 56 N N 3.238 122.021 118.700 0.138 0.000 2.444 56 N HA 0.199 4.943 4.740 0.006 0.000 0.271 56 N C -0.517 175.069 175.510 0.128 0.000 1.069 56 N CA 0.025 53.164 53.050 0.148 0.000 0.965 56 N CB 1.700 40.305 38.487 0.198 0.000 1.092 56 N HN 0.565 nan 8.380 nan 0.000 0.476 57 T N -1.350 113.268 114.554 0.107 0.000 2.930 57 T HA 0.919 5.272 4.350 0.006 0.000 0.290 57 T C 0.330 175.072 174.700 0.069 0.000 1.052 57 T CA -0.899 61.246 62.100 0.075 0.000 1.017 57 T CB 2.348 71.248 68.868 0.053 0.000 1.137 57 T HN 0.556 nan 8.240 nan 0.000 0.511 58 G N -0.181 108.631 108.800 0.019 0.000 2.337 58 G HA2 0.339 4.303 3.960 0.006 0.000 0.298 58 G HA3 0.339 4.303 3.960 0.006 0.000 0.298 58 G C 0.005 174.829 174.900 -0.126 0.000 1.335 58 G CA -0.318 44.769 45.100 -0.022 0.000 0.875 58 G HN 1.363 nan 8.290 nan 0.000 0.579 59 I N -2.042 118.368 120.570 -0.267 0.000 3.883 59 I HA 0.427 4.601 4.170 0.006 0.000 0.326 59 I C 0.328 176.107 176.117 -0.563 0.000 1.283 59 I CA -0.199 60.866 61.300 -0.392 0.000 1.161 59 I CB -0.201 37.539 38.000 -0.434 0.000 1.012 59 I HN 0.296 nan 8.210 nan 0.000 0.421 60 H N 1.061 119.898 119.070 -0.389 0.000 2.499 60 H HA 0.675 5.233 4.556 0.004 0.000 0.340 60 H C -0.950 174.007 175.328 -0.618 0.000 1.148 60 H CA -0.591 55.082 56.048 -0.624 0.000 1.215 60 H CB 1.530 30.567 29.762 -1.208 0.000 1.529 60 H HN 0.175 nan 8.280 nan 0.000 0.510 61 E N 1.069 121.165 120.200 -0.173 0.000 2.367 61 E HA 0.426 4.780 4.350 0.006 0.000 0.273 61 E C -1.633 175.183 176.600 0.361 0.000 0.903 61 E CA -0.946 55.502 56.400 0.079 0.000 0.764 61 E CB 2.678 32.411 29.700 0.056 0.000 1.252 61 E HN 0.333 nan 8.360 nan 0.000 0.446 62 F N 1.729 121.863 119.950 0.308 0.000 2.607 62 F HA 0.398 4.929 4.527 0.007 0.000 0.322 62 F C -1.420 174.540 175.800 0.266 0.000 1.176 62 F CA -0.600 57.587 58.000 0.312 0.000 0.977 62 F CB 1.113 40.356 39.000 0.405 0.000 1.242 62 F HN 0.183 nan 8.300 nan 0.000 0.465 63 K N 3.761 123.875 120.400 -0.475 0.000 2.138 63 K HA 0.731 5.055 4.320 0.006 0.000 0.263 63 K C -0.703 175.516 176.600 -0.635 0.000 0.965 63 K CA -0.773 55.279 56.287 -0.393 0.000 0.868 63 K CB 2.150 34.508 32.500 -0.238 0.000 1.083 63 K HN 0.703 nan 8.250 nan 0.000 0.443 64 T N 0.560 114.919 114.554 -0.325 0.000 2.749 64 T HA 0.190 4.544 4.350 0.006 0.000 0.310 64 T C -1.904 172.728 174.700 -0.114 0.000 1.496 64 T CA -0.851 61.124 62.100 -0.207 0.000 1.006 64 T CB 1.289 70.137 68.868 -0.033 0.000 1.457 64 T HN 0.427 nan 8.240 nan 0.000 0.497 65 D N 1.429 121.789 120.400 -0.067 0.000 2.163 65 D HA 0.616 5.260 4.640 0.006 0.000 0.248 65 D C -0.096 176.160 176.300 -0.074 0.000 1.035 65 D CA -0.068 53.896 54.000 -0.060 0.000 0.872 65 D CB 1.811 42.594 40.800 -0.028 0.000 1.183 65 D HN 0.579 nan 8.370 nan 0.000 0.445 66 V N -1.474 118.352 119.914 -0.147 0.000 3.130 66 V HA 0.518 4.641 4.120 0.006 0.000 0.310 66 V C -0.096 175.939 176.094 -0.099 0.000 1.158 66 V CA -1.199 60.981 62.300 -0.199 0.000 1.029 66 V CB 1.433 32.836 31.823 -0.699 0.000 1.057 66 V HN 0.382 nan 8.190 nan 0.000 0.436 67 L N 1.901 123.151 121.223 0.045 0.000 2.490 67 L HA 0.441 4.784 4.340 0.006 0.000 0.274 67 L C 1.124 178.062 176.870 0.113 0.000 1.201 67 L CA 0.702 55.600 54.840 0.096 0.000 0.869 67 L CB 1.008 43.152 42.059 0.141 0.000 1.123 67 L HN 1.033 nan 8.230 nan 0.000 0.484 68 A N 2.303 125.154 122.820 0.051 0.000 2.551 68 A HA 0.537 4.861 4.320 0.006 0.000 0.252 68 A C 0.778 178.349 177.584 -0.022 0.000 1.199 68 A CA 0.325 52.371 52.037 0.015 0.000 0.972 68 A CB 0.238 19.209 19.000 -0.048 0.000 1.153 68 A HN 1.021 nan 8.150 nan 0.000 0.559 69 G N 0.360 109.155 108.800 -0.008 0.000 2.782 69 G HA2 -0.110 3.854 3.960 0.006 0.000 0.228 69 G HA3 -0.110 3.854 3.960 0.006 0.000 0.228 69 G C -3.052 171.780 174.900 -0.114 0.000 1.372 69 G CA -0.360 44.719 45.100 -0.035 0.000 0.862 69 G HN 0.362 nan 8.290 nan 0.000 0.547 70 P HA 0.457 nan 4.420 nan 0.000 0.282 70 P C -0.283 176.632 177.300 -0.643 0.000 1.262 70 P CA -0.023 62.814 63.100 -0.437 0.000 0.773 70 P CB 0.812 32.229 31.700 -0.471 0.000 0.879 71 L N 3.928 124.764 121.223 -0.646 0.000 2.333 71 L HA 0.366 4.710 4.340 0.006 0.000 0.280 71 L C 0.637 177.149 176.870 -0.597 0.000 1.004 71 L CA -0.577 53.902 54.840 -0.602 0.000 0.820 71 L CB 1.585 43.268 42.059 -0.627 0.000 1.247 71 L HN 0.448 nan 8.230 nan 0.000 0.416 72 W N 1.591 122.877 121.300 -0.022 0.000 3.256 72 W HA 0.118 4.782 4.660 0.007 0.000 0.269 72 W C 0.859 177.435 176.519 0.095 0.000 1.310 72 W CA -0.134 57.242 57.345 0.052 0.000 1.673 72 W CB 0.341 29.812 29.460 0.019 0.000 1.115 72 W HN 0.587 nan 8.180 nan 0.000 0.686 73 S N -1.886 113.927 115.700 0.188 0.000 2.611 73 S HA 0.114 4.587 4.470 0.006 0.000 0.270 73 S C 0.046 174.745 174.600 0.164 0.000 1.131 73 S CA -0.565 57.778 58.200 0.238 0.000 0.826 73 S CB 0.874 64.180 63.200 0.176 0.000 1.095 73 S HN -0.040 nan 8.310 nan 0.000 0.461 74 N N 0.884 119.797 118.700 0.354 0.000 2.166 74 N HA -0.102 4.642 4.740 0.006 0.000 0.186 74 N C 1.028 176.588 175.510 0.083 0.000 1.019 74 N CA 2.209 55.478 53.050 0.364 0.000 0.856 74 N CB -0.335 38.391 38.487 0.397 0.000 0.993 74 N HN 0.602 nan 8.380 nan 0.000 0.426 75 D N 0.235 120.678 120.400 0.072 0.000 2.104 75 D HA -0.191 4.453 4.640 0.006 0.000 0.194 75 D C 1.605 177.878 176.300 -0.045 0.000 0.994 75 D CA 0.970 54.985 54.000 0.025 0.000 0.830 75 D CB -0.295 40.529 40.800 0.039 0.000 0.959 75 D HN 0.569 nan 8.370 nan 0.000 0.452 76 E N 0.430 120.583 120.200 -0.079 0.000 2.072 76 E HA -0.105 4.249 4.350 0.006 0.000 0.190 76 E C 2.033 178.456 176.600 -0.296 0.000 0.982 76 E CA 0.846 57.165 56.400 -0.135 0.000 0.803 76 E CB 0.034 29.687 29.700 -0.078 0.000 0.755 76 E HN 0.136 nan 8.360 nan 0.000 0.453 77 A N 1.032 123.537 122.820 -0.525 0.000 1.908 77 A HA -0.214 4.110 4.320 0.006 0.000 0.218 77 A C 2.129 179.393 177.584 -0.533 0.000 1.181 77 A CA 1.421 52.944 52.037 -0.858 0.000 0.627 77 A CB -0.430 17.396 19.000 -1.958 0.000 0.818 77 A HN 0.262 nan 8.150 nan 0.000 0.445 78 Q N -0.478 119.186 119.800 -0.226 0.000 2.230 78 Q HA -0.106 4.238 4.340 0.006 0.000 0.202 78 Q C 1.968 177.938 176.000 -0.049 0.000 0.963 78 Q CA 1.610 57.426 55.803 0.022 0.000 0.866 78 Q CB -0.270 28.526 28.738 0.096 0.000 0.931 78 Q HN 0.840 nan 8.270 nan 0.000 0.452 79 K N 0.478 120.808 120.400 -0.115 0.000 2.076 79 K HA 0.004 4.328 4.320 0.006 0.000 0.204 79 K C 1.920 178.434 176.600 -0.143 0.000 1.051 79 K CA 0.513 56.744 56.287 -0.093 0.000 0.949 79 K CB 0.166 32.622 32.500 -0.074 0.000 0.726 79 K HN 0.124 nan 8.250 nan 0.000 0.443 80 L N -0.089 120.997 121.223 -0.229 0.000 2.307 80 L HA 0.112 4.456 4.340 0.006 0.000 0.211 80 L C 2.443 179.092 176.870 -0.368 0.000 1.099 80 L CA 0.528 55.220 54.840 -0.247 0.000 0.816 80 L CB -0.399 41.520 42.059 -0.235 0.000 0.952 80 L HN 0.361 nan 8.230 nan 0.000 0.455 81 G N 1.704 110.112 108.800 -0.654 0.000 2.574 81 G HA2 -0.253 3.711 3.960 0.006 0.000 0.220 81 G HA3 -0.253 3.711 3.960 0.006 0.000 0.220 81 G C -0.707 173.802 174.900 -0.651 0.000 1.173 81 G CA 1.029 45.392 45.100 -1.227 0.000 0.772 81 G HN 0.296 nan 8.290 nan 0.000 0.585 82 P HA -0.095 nan 4.420 nan 0.000 0.215 82 P C 1.974 179.253 177.300 -0.036 0.000 1.157 82 P CA 1.514 64.604 63.100 -0.016 0.000 0.874 82 P CB -0.071 31.648 31.700 0.033 0.000 0.790 83 Q N -1.132 118.623 119.800 -0.075 0.000 2.123 83 Q HA -0.061 4.283 4.340 0.006 0.000 0.199 83 Q C 2.176 178.159 176.000 -0.028 0.000 0.966 83 Q CA 1.017 56.794 55.803 -0.044 0.000 0.845 83 Q CB -0.482 28.223 28.738 -0.055 0.000 0.907 83 Q HN 0.284 nan 8.270 nan 0.000 0.439 84 I N 0.568 121.095 120.570 -0.072 0.000 2.252 84 I HA -0.250 3.924 4.170 0.006 0.000 0.245 84 I C 2.364 178.557 176.117 0.127 0.000 1.102 84 I CA 0.893 62.194 61.300 0.002 0.000 1.385 84 I CB -0.331 37.623 38.000 -0.076 0.000 1.064 84 I HN 0.154 nan 8.210 nan 0.000 0.414 85 A N 0.763 123.611 122.820 0.046 0.000 1.930 85 A HA -0.123 4.201 4.320 0.006 0.000 0.217 85 A C 2.546 180.221 177.584 0.152 0.000 1.175 85 A CA 1.666 53.765 52.037 0.103 0.000 0.627 85 A CB -0.744 18.311 19.000 0.091 0.000 0.815 85 A HN 0.418 nan 8.150 nan 0.000 0.443 86 A N 0.452 123.335 122.820 0.105 0.000 1.972 86 A HA -0.106 4.218 4.320 0.006 0.000 0.219 86 A C 2.424 180.084 177.584 0.127 0.000 1.169 86 A CA 2.205 54.304 52.037 0.104 0.000 0.635 86 A CB -0.949 18.084 19.000 0.056 0.000 0.810 86 A HN 1.073 nan 8.150 nan 0.000 0.446 87 S N -2.123 113.644 115.700 0.111 0.000 2.507 87 S HA -0.086 4.388 4.470 0.006 0.000 0.235 87 S C 1.235 175.841 174.600 0.010 0.000 0.988 87 S CA 1.017 59.242 58.200 0.041 0.000 0.944 87 S CB -0.602 62.579 63.200 -0.032 0.000 0.762 87 S HN 0.581 nan 8.310 nan 0.000 0.526 88 Y N 1.322 121.677 120.300 0.091 0.000 2.507 88 Y HA 0.432 4.986 4.550 0.006 0.000 0.254 88 Y C 1.673 177.692 175.900 0.198 0.000 1.171 88 Y CA -0.323 57.862 58.100 0.142 0.000 1.238 88 Y CB 0.279 38.787 38.460 0.079 0.000 1.148 88 Y HN 0.367 nan 8.280 nan 0.000 0.525 89 G N 0.660 109.636 108.800 0.293 0.000 2.221 89 G HA2 -0.058 3.905 3.960 0.006 0.000 0.265 89 G HA3 -0.058 3.905 3.960 0.006 0.000 0.265 89 G C 0.092 175.142 174.900 0.250 0.000 1.041 89 G CA 0.294 45.563 45.100 0.282 0.000 0.807 89 G HN 0.674 nan 8.290 nan 0.000 0.502 90 A N -1.233 121.672 122.820 0.141 0.000 2.524 90 A HA 0.910 5.233 4.320 0.006 0.000 0.289 90 A C -0.343 177.263 177.584 0.037 0.000 1.248 90 A CA -0.515 51.529 52.037 0.013 0.000 0.712 90 A CB 1.110 19.894 19.000 -0.360 0.000 1.312 90 A HN 0.345 nan 8.150 nan 0.000 0.441 91 E N -0.402 119.806 120.200 0.013 0.000 2.212 91 E HA 0.475 4.829 4.350 0.006 0.000 0.270 91 E C -1.603 175.049 176.600 0.087 0.000 0.956 91 E CA -0.537 55.899 56.400 0.060 0.000 0.825 91 E CB 2.052 31.780 29.700 0.048 0.000 1.167 91 E HN 0.444 nan 8.360 nan 0.000 0.400 92 F N 1.976 121.901 119.950 -0.043 0.000 2.410 92 F HA 0.119 4.649 4.527 0.006 0.000 0.348 92 F C 1.307 177.088 175.800 -0.032 0.000 1.106 92 F CA -0.434 57.537 58.000 -0.047 0.000 1.163 92 F CB 1.073 40.050 39.000 -0.038 0.000 1.129 92 F HN 0.429 nan 8.300 nan 0.000 0.516 93 T N 1.268 115.523 114.554 -0.499 0.000 3.081 93 T HA 0.297 4.651 4.350 0.006 0.000 0.255 93 T C 1.433 175.694 174.700 -0.732 0.000 1.113 93 T CA 0.622 62.439 62.100 -0.472 0.000 1.082 93 T CB -0.276 68.424 68.868 -0.281 0.000 0.939 93 T HN 1.413 nan 8.240 nan 0.000 0.506 94 G N 0.620 108.414 108.800 -1.677 0.000 2.232 94 G HA2 -0.180 3.784 3.960 0.006 0.000 0.226 94 G HA3 -0.180 3.784 3.960 0.006 0.000 0.226 94 G C -0.052 174.592 174.900 -0.427 0.000 0.996 94 G CA -0.239 44.170 45.100 -1.152 0.000 0.626 94 G HN 0.616 nan 8.290 nan 0.000 0.509 95 Q N 0.356 119.963 119.800 -0.321 0.000 2.261 95 Q HA 0.608 4.952 4.340 0.006 0.000 0.252 95 Q C 0.243 176.416 176.000 0.288 0.000 0.915 95 Q CA -0.118 55.688 55.803 0.004 0.000 0.915 95 Q CB 1.593 30.288 28.738 -0.072 0.000 1.204 95 Q HN 0.877 nan 8.270 nan 0.000 0.421 96 W N 1.354 122.693 121.300 0.065 0.000 2.989 96 W HA 0.659 5.322 4.660 0.006 0.000 0.344 96 W C -1.519 175.014 176.519 0.024 0.000 1.233 96 W CA -0.940 56.459 57.345 0.089 0.000 1.187 96 W CB 0.957 30.519 29.460 0.169 0.000 1.443 96 W HN 0.709 nan 8.180 nan 0.000 0.573 97 R N 0.307 120.729 120.500 -0.131 0.000 2.687 97 R HA 0.503 4.846 4.340 0.006 0.000 0.265 97 R C -1.570 174.665 176.300 -0.109 0.000 1.048 97 R CA -0.670 55.162 56.100 -0.447 0.000 0.884 97 R CB 1.429 31.544 30.300 -0.309 0.000 1.258 97 R HN 0.296 nan 8.270 nan 0.000 0.469 98 T N 3.053 117.508 114.554 -0.165 0.000 2.832 98 T HA 0.268 4.622 4.350 0.006 0.000 0.296 98 T C 1.304 175.973 174.700 -0.051 0.000 0.968 98 T CA -0.550 61.534 62.100 -0.026 0.000 1.107 98 T CB 0.587 69.440 68.868 -0.026 0.000 0.916 98 T HN 0.615 nan 8.240 nan 0.000 0.517 99 I N 0.792 121.347 120.570 -0.024 0.000 3.462 99 I HA 0.390 4.564 4.170 0.006 0.000 0.290 99 I C -0.107 176.001 176.117 -0.015 0.000 1.236 99 I CA 0.048 61.334 61.300 -0.022 0.000 1.418 99 I CB 0.497 38.492 38.000 -0.009 0.000 1.102 99 I HN 0.194 nan 8.210 nan 0.000 0.441 100 V N 2.669 122.575 119.914 -0.014 0.000 2.509 100 V HA 0.183 4.307 4.120 0.006 0.000 0.289 100 V C -0.186 175.907 176.094 -0.002 0.000 1.026 100 V CA -0.677 61.622 62.300 -0.002 0.000 0.872 100 V CB 1.514 33.340 31.823 0.006 0.000 1.017 100 V HN 0.316 nan 8.190 nan 0.000 0.436 101 E N 3.678 123.884 120.200 0.012 0.000 2.765 101 E HA 0.134 4.488 4.350 0.006 0.000 0.256 101 E C 1.366 178.008 176.600 0.070 0.000 0.935 101 E CA 1.287 57.709 56.400 0.035 0.000 0.954 101 E CB 0.328 30.058 29.700 0.051 0.000 0.908 101 E HN 1.206 nan 8.360 nan 0.000 0.500 102 G N 2.527 111.383 108.800 0.093 0.000 2.186 102 G HA2 -0.298 3.666 3.960 0.006 0.000 0.266 102 G HA3 -0.298 3.666 3.960 0.006 0.000 0.266 102 G C 0.577 175.574 174.900 0.162 0.000 0.982 102 G CA 0.487 45.735 45.100 0.246 0.000 0.670 102 G HN 0.480 nan 8.290 nan 0.000 0.533 103 V N -1.866 118.060 119.914 0.019 0.000 3.103 103 V HA 0.657 4.781 4.120 0.006 0.000 0.229 103 V C 0.333 176.407 176.094 -0.034 0.000 1.304 103 V CA 1.642 63.957 62.300 0.024 0.000 1.298 103 V CB 0.717 32.563 31.823 0.038 0.000 1.093 103 V HN 0.427 nan 8.190 nan 0.000 0.489 104 M N -0.114 119.451 119.600 -0.058 0.000 2.365 104 M HA 0.678 5.162 4.480 0.006 0.000 0.287 104 M C -1.345 174.927 176.300 -0.048 0.000 1.154 104 M CA -0.069 55.200 55.300 -0.052 0.000 0.941 104 M CB 2.277 34.872 32.600 -0.008 0.000 1.704 104 M HN 0.071 nan 8.290 nan 0.000 0.479 105 S N 1.811 117.490 115.700 -0.035 0.000 2.634 105 S HA 0.980 5.454 4.470 0.006 0.000 0.296 105 S C -1.268 173.371 174.600 0.064 0.000 1.104 105 S CA -0.663 57.567 58.200 0.050 0.000 0.920 105 S CB 2.025 65.301 63.200 0.126 0.000 1.111 105 S HN 1.016 nan 8.310 nan 0.000 0.493 106 V N -0.400 119.585 119.914 0.118 0.000 2.962 106 V HA 0.831 4.955 4.120 0.006 0.000 0.313 106 V C -0.861 175.329 176.094 0.161 0.000 1.099 106 V CA -1.115 61.235 62.300 0.083 0.000 0.971 106 V CB 1.274 33.121 31.823 0.041 0.000 1.028 106 V HN 0.942 nan 8.190 nan 0.000 0.430 107 I N -0.115 120.515 120.570 0.100 0.000 2.646 107 I HA 0.646 4.820 4.170 0.006 0.000 0.299 107 I C -0.374 175.824 176.117 0.133 0.000 1.036 107 I CA -0.806 60.626 61.300 0.221 0.000 1.074 107 I CB 2.016 40.098 38.000 0.137 0.000 1.258 107 I HN 0.891 nan 8.210 nan 0.000 0.430 108 Q N 5.660 125.573 119.800 0.187 0.000 2.279 108 Q HA 0.549 4.893 4.340 0.006 0.000 0.256 108 Q C -0.910 175.102 176.000 0.020 0.000 0.937 108 Q CA -0.620 55.199 55.803 0.025 0.000 0.933 108 Q CB 1.247 29.965 28.738 -0.033 0.000 1.189 108 Q HN 0.766 nan 8.270 nan 0.000 0.417 109 I N 0.129 120.642 120.570 -0.095 0.000 2.750 109 I HA 0.630 4.803 4.170 0.006 0.000 0.308 109 I C -1.072 174.929 176.117 -0.193 0.000 1.016 109 I CA -1.129 60.084 61.300 -0.145 0.000 1.098 109 I CB 1.981 39.795 38.000 -0.310 0.000 1.279 109 I HN 0.453 nan 8.210 nan 0.000 0.454 110 K N 3.655 123.959 120.400 -0.161 0.000 2.483 110 K HA 0.421 4.745 4.320 0.006 0.000 0.256 110 K C -1.880 174.717 176.600 -0.005 0.000 0.961 110 K CA -0.527 55.720 56.287 -0.067 0.000 0.873 110 K CB 1.115 33.598 32.500 -0.027 0.000 1.107 110 K HN 0.652 nan 8.250 nan 0.000 0.432 111 Y N 1.440 121.858 120.300 0.197 0.000 2.301 111 Y HA 0.239 4.793 4.550 0.007 0.000 0.325 111 Y C 0.396 176.480 175.900 0.305 0.000 1.203 111 Y CA -0.088 58.181 58.100 0.282 0.000 1.255 111 Y CB 2.003 40.691 38.460 0.381 0.000 1.232 111 Y HN 0.405 nan 8.280 nan 0.000 0.501 112 T N 5.242 120.067 114.554 0.451 0.000 2.840 112 T HA 0.558 4.912 4.350 0.006 0.000 0.287 112 T C -1.137 173.769 174.700 0.344 0.000 0.991 112 T CA -0.629 61.627 62.100 0.261 0.000 0.964 112 T CB 0.280 69.231 68.868 0.139 0.000 0.954 112 T HN 0.479 nan 8.240 nan 0.000 0.438 113 F N 0.000 120.061 119.950 0.184 0.000 2.286 113 F HA 0.000 4.529 4.527 0.004 0.000 0.279 113 F CA 0.000 58.095 58.000 0.158 0.000 1.383 113 F CB 0.000 39.056 39.000 0.094 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574