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 1oay_1_N DATA FIRST_RESID 2 DATA SEQUENCE AVVTXESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PRHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA LWYSNHLVFG DATA SEQUENCE GGTKLTVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.464 177.584 -0.199 0.000 1.274 2 A CA 0.000 51.823 52.037 -0.356 0.000 0.836 2 A CB 0.000 18.421 19.000 -0.965 0.000 0.831 3 V N 2.431 122.291 119.914 -0.089 0.000 2.508 3 V HA 0.297 4.417 4.120 0.001 0.000 0.281 3 V C 0.382 176.492 176.094 0.027 0.000 1.041 3 V CA -0.251 62.041 62.300 -0.014 0.000 1.016 3 V CB 1.420 33.245 31.823 0.002 0.000 0.984 3 V HN 0.660 nan 8.190 nan 0.000 0.478 4 V N 5.498 125.450 119.914 0.065 0.000 2.304 4 V HA 0.273 4.394 4.120 0.001 0.000 0.269 4 V C 0.581 176.728 176.094 0.087 0.000 1.036 4 V CA -0.082 62.272 62.300 0.091 0.000 0.840 4 V CB 0.890 32.776 31.823 0.106 0.000 1.036 4 V HN 1.011 nan 8.190 nan 0.000 0.466 8 S N -0.273 115.456 115.700 0.048 0.000 2.345 8 S HA 0.324 4.794 4.470 0.001 0.000 0.219 8 S C 0.402 175.022 174.600 0.033 0.000 1.031 8 S CA 1.277 59.501 58.200 0.039 0.000 0.984 8 S CB 0.037 63.257 63.200 0.034 0.000 0.874 8 S HN 0.669 nan 8.310 nan 0.000 0.451 9 A N -0.471 122.369 122.820 0.033 0.000 2.608 9 A HA 0.693 5.013 4.320 0.001 0.000 0.292 9 A C -1.746 175.855 177.584 0.028 0.000 1.066 9 A CA -0.750 51.306 52.037 0.031 0.000 0.676 9 A CB 0.759 19.774 19.000 0.024 0.000 1.277 9 A HN 0.384 nan 8.150 nan 0.000 0.413 10 L N 0.080 121.319 121.223 0.027 0.000 2.350 10 L HA 0.787 5.128 4.340 0.001 0.000 0.260 10 L C -0.590 176.286 176.870 0.010 0.000 1.015 10 L CA -0.674 54.173 54.840 0.012 0.000 0.821 10 L CB 2.885 44.943 42.059 -0.001 0.000 1.370 10 L HN 0.724 nan 8.230 nan 0.000 0.416 11 T N 0.122 114.676 114.554 0.000 0.000 2.930 11 T HA 0.336 4.686 4.350 0.001 0.000 0.313 11 T C -0.486 174.207 174.700 -0.011 0.000 1.019 11 T CA -0.304 61.796 62.100 -0.001 0.000 1.004 11 T CB 1.455 70.323 68.868 0.001 0.000 0.987 11 T HN 0.561 nan 8.240 nan 0.000 0.456 12 T N 1.871 116.415 114.554 -0.015 0.000 2.940 12 T HA 0.668 5.018 4.350 0.001 0.000 0.288 12 T C 0.019 174.706 174.700 -0.021 0.000 1.033 12 T CA -0.400 61.684 62.100 -0.027 0.000 1.033 12 T CB 1.142 69.983 68.868 -0.046 0.000 1.079 12 T HN 0.421 nan 8.240 nan 0.000 0.496 13 S N 2.820 118.505 115.700 -0.026 0.000 2.687 13 S HA 0.563 5.034 4.470 0.001 0.000 0.283 13 S C -2.561 172.022 174.600 -0.028 0.000 1.170 13 S CA -1.099 57.088 58.200 -0.022 0.000 1.008 13 S CB 1.137 64.325 63.200 -0.021 0.000 1.026 13 S HN 0.586 nan 8.310 nan 0.000 0.541 14 P HA 0.251 nan 4.420 nan 0.000 0.265 14 P C 0.783 178.063 177.300 -0.034 0.000 1.222 14 P CA 0.779 63.862 63.100 -0.028 0.000 0.767 14 P CB 0.147 31.835 31.700 -0.019 0.000 0.801 15 G N 2.216 110.989 108.800 -0.046 0.000 2.284 15 G HA2 -0.171 3.789 3.960 0.001 0.000 0.216 15 G HA3 -0.171 3.789 3.960 0.001 0.000 0.216 15 G C 0.161 175.028 174.900 -0.056 0.000 1.009 15 G CA -0.422 44.649 45.100 -0.048 0.000 0.625 15 G HN 0.484 nan 8.290 nan 0.000 0.501 16 E N 1.330 121.497 120.200 -0.054 0.000 2.349 16 E HA 0.492 4.842 4.350 0.001 0.000 0.262 16 E C 0.051 176.605 176.600 -0.076 0.000 1.088 16 E CA 0.140 56.507 56.400 -0.056 0.000 0.899 16 E CB 0.738 30.410 29.700 -0.046 0.000 1.044 16 E HN 0.225 nan 8.360 nan 0.000 0.420 17 T N 0.681 115.189 114.554 -0.076 0.000 2.882 17 T HA 0.376 4.727 4.350 0.001 0.000 0.287 17 T C -0.342 174.303 174.700 -0.092 0.000 0.992 17 T CA -0.510 61.533 62.100 -0.094 0.000 1.076 17 T CB 1.144 69.962 68.868 -0.084 0.000 0.961 17 T HN 0.201 nan 8.240 nan 0.000 0.490 18 V N 2.950 122.793 119.914 -0.118 0.000 2.760 18 V HA 0.613 4.733 4.120 0.001 0.000 0.309 18 V C -0.897 175.113 176.094 -0.140 0.000 1.077 18 V CA -0.459 61.773 62.300 -0.114 0.000 0.910 18 V CB 2.497 34.252 31.823 -0.114 0.000 1.008 18 V HN 0.976 nan 8.190 nan 0.000 0.424 19 T N 7.992 122.480 114.554 -0.110 0.000 2.788 19 T HA 0.590 4.940 4.350 0.001 0.000 0.296 19 T C -0.439 174.202 174.700 -0.097 0.000 1.009 19 T CA -0.219 61.813 62.100 -0.114 0.000 0.949 19 T CB 0.907 69.732 68.868 -0.072 0.000 0.946 19 T HN 0.427 nan 8.240 nan 0.000 0.453 20 L N 3.339 124.470 121.223 -0.155 0.000 2.456 20 L HA 0.690 5.031 4.340 0.001 0.000 0.257 20 L C 1.162 178.063 176.870 0.051 0.000 1.162 20 L CA -0.025 54.771 54.840 -0.073 0.000 0.808 20 L CB 0.851 42.805 42.059 -0.175 0.000 1.136 20 L HN 0.812 nan 8.230 nan 0.000 0.466 21 T N -3.112 111.574 114.554 0.220 0.000 2.865 21 T HA 0.534 4.884 4.350 0.001 0.000 0.294 21 T C -0.959 173.962 174.700 0.370 0.000 1.119 21 T CA -0.768 61.500 62.100 0.279 0.000 1.007 21 T CB 1.462 70.419 68.868 0.148 0.000 1.225 21 T HN 0.605 nan 8.240 nan 0.000 0.515 22 c N 1.974 120.726 118.600 0.255 0.000 3.430 22 c HA 0.574 5.144 4.570 0.001 0.000 0.268 22 c C 0.151 174.288 174.090 0.078 0.000 1.101 22 c CA -0.609 55.791 56.329 0.118 0.000 1.286 22 c CB -1.180 41.303 42.510 -0.045 0.000 1.795 22 c HN 1.083 nan 8.230 nan 0.000 0.569 23 R N 2.161 122.710 120.500 0.081 0.000 2.694 23 R HA 0.470 4.810 4.340 0.001 0.000 0.268 23 R C 0.080 176.422 176.300 0.069 0.000 1.061 23 R CA 0.505 56.645 56.100 0.068 0.000 1.133 23 R CB 0.751 31.089 30.300 0.063 0.000 1.020 23 R HN 0.671 nan 8.270 nan 0.000 0.475 24 S N 0.376 116.120 115.700 0.074 0.000 2.503 24 S HA 0.178 4.649 4.470 0.001 0.000 0.301 24 S C 0.899 175.545 174.600 0.077 0.000 1.087 24 S CA -0.339 57.926 58.200 0.109 0.000 1.042 24 S CB 1.652 64.943 63.200 0.152 0.000 1.043 24 S HN 0.744 nan 8.310 nan 0.000 0.489 25 S N 2.526 118.261 115.700 0.058 0.000 2.395 25 S HA -0.101 4.369 4.470 0.001 0.000 0.225 25 S C 1.915 176.525 174.600 0.017 0.000 1.027 25 S CA 1.461 59.674 58.200 0.022 0.000 0.965 25 S CB -1.281 61.914 63.200 -0.008 0.000 0.812 25 S HN 0.919 nan 8.310 nan 0.000 0.482 26 T N -1.333 113.235 114.554 0.024 0.000 2.777 26 T HA 0.434 4.784 4.350 0.001 0.000 0.266 26 T C 1.209 175.933 174.700 0.039 0.000 1.040 26 T CA 1.056 63.170 62.100 0.024 0.000 1.141 26 T CB -0.745 68.149 68.868 0.043 0.000 0.868 26 T HN 0.872 nan 8.240 nan 0.000 0.444 27 G N 0.491 109.325 108.800 0.057 0.000 2.435 27 G HA2 0.522 4.482 3.960 0.001 0.000 0.228 27 G HA3 0.522 4.482 3.960 0.001 0.000 0.228 27 G C -1.343 173.581 174.900 0.040 0.000 1.198 27 G CA -0.464 44.660 45.100 0.040 0.000 0.948 27 G HN 0.598 nan 8.290 nan 0.000 0.487 28 A N -0.550 122.285 122.820 0.026 0.000 2.371 28 A HA 0.624 4.944 4.320 0.001 0.000 0.257 28 A C 0.238 177.826 177.584 0.006 0.000 1.089 28 A CA -0.174 51.874 52.037 0.018 0.000 0.794 28 A CB 0.718 19.724 19.000 0.010 0.000 1.029 28 A HN 1.350 nan 8.150 nan 0.000 0.488 29 V N 2.848 122.763 119.914 0.001 0.000 2.488 29 V HA 0.421 4.541 4.120 0.001 0.000 0.277 29 V C 0.980 177.049 176.094 -0.042 0.000 1.046 29 V CA 0.377 62.660 62.300 -0.028 0.000 0.986 29 V CB 0.510 32.324 31.823 -0.015 0.000 0.989 29 V HN 1.144 nan 8.190 nan 0.000 0.475 30 T N 0.387 114.892 114.554 -0.082 0.000 2.841 30 T HA 0.298 4.648 4.350 0.001 0.000 0.276 30 T C 1.242 175.851 174.700 -0.151 0.000 1.003 30 T CA 0.170 62.214 62.100 -0.094 0.000 0.995 30 T CB 1.422 70.234 68.868 -0.092 0.000 1.260 30 T HN 0.678 nan 8.240 nan 0.000 0.581 31 T N -1.509 112.945 114.554 -0.167 0.000 3.035 31 T HA -0.042 4.308 4.350 0.001 0.000 0.268 31 T C 2.075 176.421 174.700 -0.591 0.000 1.109 31 T CA 1.030 62.978 62.100 -0.253 0.000 1.119 31 T CB -0.855 67.926 68.868 -0.144 0.000 0.900 31 T HN 0.730 nan 8.240 nan 0.000 0.503 32 S N 1.823 117.234 115.700 -0.480 0.000 2.453 32 S HA -0.053 4.418 4.470 0.001 0.000 0.231 32 S C 1.710 175.952 174.600 -0.595 0.000 1.005 32 S CA 0.831 58.682 58.200 -0.581 0.000 0.949 32 S CB -0.789 62.283 63.200 -0.213 0.000 0.774 32 S HN 0.643 nan 8.310 nan 0.000 0.510 33 N N 0.386 118.832 118.700 -0.423 0.000 2.409 33 N HA 0.113 4.853 4.740 0.001 0.000 0.179 33 N C -0.804 174.646 175.510 -0.099 0.000 1.032 33 N CA 0.422 53.319 53.050 -0.255 0.000 0.898 33 N CB -0.453 37.860 38.487 -0.290 0.000 0.971 33 N HN 0.449 nan 8.380 nan 0.000 0.441 34 Y N -0.690 119.581 120.300 -0.048 0.000 2.987 34 Y HA -0.272 4.278 4.550 0.000 0.000 0.177 34 Y C 0.146 176.001 175.900 -0.075 0.000 1.560 34 Y CA -0.390 57.672 58.100 -0.063 0.000 0.893 34 Y CB -2.108 36.281 38.460 -0.119 0.000 1.372 34 Y HN 0.044 nan 8.280 nan 0.000 0.397 35 A N 1.932 124.773 122.820 0.034 0.000 2.515 35 A HA 0.169 4.490 4.320 0.001 0.000 0.263 35 A C 0.545 178.109 177.584 -0.035 0.000 1.096 35 A CA -0.125 51.886 52.037 -0.044 0.000 0.769 35 A CB 0.077 19.089 19.000 0.019 0.000 1.040 35 A HN 0.619 nan 8.150 nan 0.000 0.505 36 N N 0.918 119.508 118.700 -0.183 0.000 2.476 36 N HA 0.577 5.317 4.740 0.001 0.000 0.276 36 N C -1.278 174.049 175.510 -0.305 0.000 1.204 36 N CA 0.152 53.139 53.050 -0.104 0.000 0.974 36 N CB 1.129 39.566 38.487 -0.084 0.000 1.204 36 N HN 0.734 nan 8.380 nan 0.000 0.543 37 W N 0.000 121.379 121.300 0.131 0.000 3.439 37 W HA 0.427 5.087 4.660 -0.000 0.000 0.323 37 W C -1.212 175.424 176.519 0.195 0.000 1.174 37 W CA -0.595 56.860 57.345 0.184 0.000 1.224 37 W CB 1.092 30.642 29.460 0.150 0.000 1.348 37 W HN -0.018 nan 8.180 nan 0.000 0.498 38 V N 2.293 122.516 119.914 0.515 0.000 2.841 38 V HA 0.449 4.569 4.120 0.001 0.000 0.310 38 V C -0.777 175.503 176.094 0.310 0.000 1.090 38 V CA -1.172 61.361 62.300 0.389 0.000 0.930 38 V CB 2.013 34.098 31.823 0.438 0.000 1.014 38 V HN 0.503 nan 8.190 nan 0.000 0.425 39 Q N 2.544 122.396 119.800 0.087 0.000 2.348 39 Q HA 0.379 4.720 4.340 0.001 0.000 0.265 39 Q C -0.624 175.217 176.000 -0.264 0.000 0.998 39 Q CA -0.342 55.320 55.803 -0.234 0.000 0.831 39 Q CB 1.472 30.027 28.738 -0.304 0.000 1.251 39 Q HN 0.851 nan 8.270 nan 0.000 0.456 40 E N 5.182 125.155 120.200 -0.379 0.000 1.986 40 E HA 0.147 4.497 4.350 0.001 0.000 0.264 40 E C -0.642 175.721 176.600 -0.395 0.000 1.023 40 E CA -0.380 55.659 56.400 -0.600 0.000 0.834 40 E CB 0.535 29.827 29.700 -0.679 0.000 1.111 40 E HN 0.414 nan 8.360 nan 0.000 0.417 41 K N 3.363 123.578 120.400 -0.309 0.000 2.180 41 K HA 0.253 4.573 4.320 0.001 0.000 0.251 41 K C -2.215 174.276 176.600 -0.181 0.000 1.014 41 K CA -1.557 54.611 56.287 -0.197 0.000 0.913 41 K CB -0.012 32.412 32.500 -0.127 0.000 1.008 41 K HN 0.377 nan 8.250 nan 0.000 0.490 42 P HA 0.043 nan 4.420 nan 0.000 0.270 42 P C -0.332 176.891 177.300 -0.128 0.000 1.227 42 P CA 0.121 63.141 63.100 -0.132 0.000 0.788 42 P CB 0.342 31.985 31.700 -0.094 0.000 0.926 43 R N -0.745 119.653 120.500 -0.171 0.000 3.878 43 R HA -0.203 4.138 4.340 0.001 0.000 0.330 43 R C -0.570 175.696 176.300 -0.057 0.000 1.186 43 R CA 0.950 56.967 56.100 -0.137 0.000 0.885 43 R CB -3.217 27.049 30.300 -0.057 0.000 1.377 43 R HN 0.773 nan 8.270 nan 0.000 0.523 44 H N -2.673 116.381 119.070 -0.026 0.000 2.702 44 H HA -0.199 4.358 4.556 0.002 0.000 0.328 44 H C -0.997 174.351 175.328 0.033 0.000 1.111 44 H CA 0.592 56.650 56.048 0.017 0.000 1.109 44 H CB -0.464 29.363 29.762 0.110 0.000 1.606 44 H HN -0.019 nan 8.280 nan 0.000 0.399 45 L N 2.869 124.091 121.223 -0.003 0.000 2.366 45 L HA 0.369 4.709 4.340 0.001 0.000 0.266 45 L C -0.388 176.429 176.870 -0.089 0.000 1.010 45 L CA 0.058 54.906 54.840 0.013 0.000 0.879 45 L CB 0.362 42.410 42.059 -0.019 0.000 1.228 45 L HN 0.196 nan 8.230 nan 0.000 0.439 46 F N 1.300 121.264 119.950 0.024 0.000 2.379 46 F HA 0.691 5.219 4.527 0.002 0.000 0.332 46 F C 0.709 176.514 175.800 0.008 0.000 1.096 46 F CA -0.234 57.776 58.000 0.016 0.000 1.105 46 F CB 1.833 40.835 39.000 0.003 0.000 1.189 46 F HN 0.215 nan 8.300 nan 0.000 0.515 47 T N 1.471 116.129 114.554 0.175 0.000 3.578 47 T HA 0.332 4.682 4.350 0.001 0.000 0.329 47 T C -0.163 174.589 174.700 0.087 0.000 0.913 47 T CA -0.939 61.217 62.100 0.094 0.000 1.029 47 T CB 1.025 69.907 68.868 0.023 0.000 1.045 47 T HN 0.905 nan 8.240 nan 0.000 0.460 48 G N 2.437 111.299 108.800 0.102 0.000 2.334 48 G HA2 0.423 4.384 3.960 0.001 0.000 0.261 48 G HA3 0.423 4.384 3.960 0.001 0.000 0.261 48 G C 0.797 175.731 174.900 0.057 0.000 1.257 48 G CA -0.253 44.911 45.100 0.108 0.000 0.935 48 G HN 0.731 nan 8.290 nan 0.000 0.480 49 L N 2.540 123.800 121.223 0.061 0.000 2.187 49 L HA 0.387 4.728 4.340 0.001 0.000 0.197 49 L C 0.902 177.809 176.870 0.063 0.000 1.090 49 L CA 0.658 55.483 54.840 -0.025 0.000 0.781 49 L CB -0.190 41.767 42.059 -0.171 0.000 0.956 49 L HN 0.382 nan 8.230 nan 0.000 0.463 50 I N -1.215 119.453 120.570 0.164 0.000 2.828 50 I HA 0.631 4.801 4.170 0.001 0.000 0.302 50 I C -0.462 175.786 176.117 0.219 0.000 1.101 50 I CA -0.606 60.807 61.300 0.189 0.000 1.031 50 I CB 2.338 40.466 38.000 0.214 0.000 1.231 50 I HN 0.025 nan 8.210 nan 0.000 0.427 51 G N 1.217 110.108 108.800 0.152 0.000 2.698 51 G HA2 0.518 4.478 3.960 0.001 0.000 0.293 51 G HA3 0.518 4.478 3.960 0.001 0.000 0.293 51 G C -0.085 174.874 174.900 0.098 0.000 1.437 51 G CA -0.153 45.014 45.100 0.111 0.000 0.852 51 G HN 1.094 nan 8.290 nan 0.000 0.499 52 G N -0.254 108.617 108.800 0.118 0.000 2.256 52 G HA2 0.095 4.055 3.960 0.001 0.000 0.272 52 G HA3 0.095 4.055 3.960 0.001 0.000 0.272 52 G C 1.027 176.041 174.900 0.190 0.000 1.076 52 G CA 1.225 46.450 45.100 0.208 0.000 0.882 52 G HN 2.212 nan 8.290 nan 0.000 0.497 53 T N -1.452 113.201 114.554 0.167 0.000 13.540 53 T HA -0.391 3.960 4.350 0.001 0.000 0.419 53 T C 1.518 176.315 174.700 0.161 0.000 1.443 53 T CA 2.245 64.433 62.100 0.146 0.000 2.355 53 T CB -1.339 67.582 68.868 0.088 0.000 2.789 53 T HN 1.793 nan 8.240 nan 0.000 0.530 54 N N 2.174 120.945 118.700 0.119 0.000 2.143 54 N HA 0.142 4.883 4.740 0.001 0.000 0.222 54 N C -0.686 174.873 175.510 0.081 0.000 1.264 54 N CA -0.080 53.027 53.050 0.095 0.000 0.897 54 N CB -0.097 38.429 38.487 0.066 0.000 1.092 54 N HN 0.579 nan 8.380 nan 0.000 0.516 55 N N 1.161 119.911 118.700 0.083 0.000 2.401 55 N HA 0.153 4.893 4.740 0.001 0.000 0.255 55 N C -0.491 175.058 175.510 0.065 0.000 1.110 55 N CA -0.295 52.792 53.050 0.062 0.000 0.949 55 N CB 1.270 39.785 38.487 0.046 0.000 1.110 55 N HN 0.065 nan 8.380 nan 0.000 0.490 56 R N 1.418 121.954 120.500 0.060 0.000 2.582 56 R HA 0.460 4.800 4.340 0.001 0.000 0.271 56 R C -0.034 176.294 176.300 0.047 0.000 1.078 56 R CA -0.477 55.661 56.100 0.063 0.000 1.127 56 R CB 0.662 31.003 30.300 0.068 0.000 1.038 56 R HN 0.574 nan 8.270 nan 0.000 0.500 57 A N 4.070 126.917 122.820 0.045 0.000 2.304 57 A HA 0.436 4.756 4.320 0.001 0.000 0.271 57 A C -2.173 175.429 177.584 0.031 0.000 1.091 57 A CA -1.506 50.550 52.037 0.031 0.000 0.812 57 A CB 0.122 19.140 19.000 0.030 0.000 1.056 57 A HN 0.458 nan 8.150 nan 0.000 0.489 58 P HA 0.364 nan 4.420 nan 0.000 0.271 58 P C 0.823 178.139 177.300 0.027 0.000 1.220 58 P CA 1.448 64.562 63.100 0.024 0.000 0.768 58 P CB 0.844 32.554 31.700 0.017 0.000 0.848 59 G N 1.288 110.108 108.800 0.032 0.000 2.195 59 G HA2 -0.197 3.763 3.960 0.001 0.000 0.246 59 G HA3 -0.197 3.763 3.960 0.001 0.000 0.246 59 G C 0.000 174.928 174.900 0.047 0.000 0.984 59 G CA -0.177 44.944 45.100 0.036 0.000 0.633 59 G HN 0.530 nan 8.290 nan 0.000 0.525 60 V N 2.569 122.514 119.914 0.052 0.000 2.498 60 V HA 0.462 4.582 4.120 0.001 0.000 0.279 60 V C -1.250 174.925 176.094 0.135 0.000 1.048 60 V CA -1.412 60.931 62.300 0.070 0.000 0.967 60 V CB 1.208 33.054 31.823 0.039 0.000 0.988 60 V HN 0.160 nan 8.190 nan 0.000 0.473 61 P HA 0.062 nan 4.420 nan 0.000 0.265 61 P C 0.506 177.940 177.300 0.223 0.000 1.187 61 P CA 0.095 63.332 63.100 0.229 0.000 0.766 61 P CB 0.642 32.529 31.700 0.311 0.000 0.820 62 A N 3.958 126.841 122.820 0.104 0.000 2.119 62 A HA -0.150 4.170 4.320 0.001 0.000 0.217 62 A C 2.005 179.599 177.584 0.016 0.000 1.153 62 A CA 0.944 53.020 52.037 0.065 0.000 0.692 62 A CB -0.725 18.293 19.000 0.031 0.000 0.799 62 A HN 0.670 nan 8.150 nan 0.000 0.458 63 R N -1.138 119.327 120.500 -0.057 0.000 2.105 63 R HA -0.060 4.280 4.340 0.001 0.000 0.239 63 R C -0.224 175.914 176.300 -0.269 0.000 1.135 63 R CA 0.790 56.766 56.100 -0.208 0.000 0.967 63 R CB -0.774 29.321 30.300 -0.341 0.000 0.861 63 R HN 0.343 nan 8.270 nan 0.000 0.442 64 F N 2.559 122.477 119.950 -0.053 0.000 2.504 64 F HA 0.142 4.669 4.527 -0.000 0.000 0.369 64 F C 0.553 176.304 175.800 -0.081 0.000 1.082 64 F CA 0.060 58.008 58.000 -0.087 0.000 1.216 64 F CB 1.005 39.976 39.000 -0.048 0.000 1.108 64 F HN 0.156 nan 8.300 nan 0.000 0.554 65 S N 1.775 117.494 115.700 0.031 0.000 2.546 65 S HA 0.854 5.324 4.470 0.001 0.000 0.274 65 S C -0.607 173.966 174.600 -0.046 0.000 1.121 65 S CA -0.856 57.344 58.200 0.000 0.000 0.887 65 S CB 1.656 64.842 63.200 -0.022 0.000 1.094 65 S HN 0.871 nan 8.310 nan 0.000 0.474 66 G N 0.663 109.465 108.800 0.003 0.000 2.400 66 G HA2 0.744 4.704 3.960 0.001 0.000 0.333 66 G HA3 0.744 4.704 3.960 0.001 0.000 0.333 66 G C -0.489 174.438 174.900 0.046 0.000 1.143 66 G CA -0.389 44.730 45.100 0.032 0.000 0.914 66 G HN 1.685 nan 8.290 nan 0.000 0.480 67 S N -0.059 115.680 115.700 0.064 0.000 2.636 67 S HA 0.561 5.032 4.470 0.001 0.000 0.268 67 S C -1.272 173.372 174.600 0.073 0.000 1.159 67 S CA -0.887 57.345 58.200 0.053 0.000 0.815 67 S CB 1.156 64.369 63.200 0.022 0.000 1.130 67 S HN 0.549 nan 8.310 nan 0.000 0.471 68 L N 1.509 122.761 121.223 0.050 0.000 2.387 68 L HA 0.506 4.846 4.340 0.001 0.000 0.259 68 L C -1.085 175.805 176.870 0.034 0.000 1.050 68 L CA -0.418 54.450 54.840 0.047 0.000 0.922 68 L CB 0.549 42.625 42.059 0.028 0.000 1.280 68 L HN 0.583 nan 8.230 nan 0.000 0.449 69 I N 3.152 123.746 120.570 0.040 0.000 2.278 69 I HA 0.329 4.499 4.170 0.001 0.000 0.296 69 I C 1.296 177.431 176.117 0.029 0.000 1.121 69 I CA 0.204 61.521 61.300 0.028 0.000 1.267 69 I CB 0.316 38.330 38.000 0.024 0.000 1.447 69 I HN 0.791 nan 8.210 nan 0.000 0.509 70 G N 6.077 114.890 108.800 0.022 0.000 2.536 70 G HA2 -0.317 3.643 3.960 0.001 0.000 0.277 70 G HA3 -0.317 3.643 3.960 0.001 0.000 0.277 70 G C 0.473 175.387 174.900 0.022 0.000 1.155 70 G CA 0.086 45.198 45.100 0.020 0.000 0.960 70 G HN 0.570 nan 8.290 nan 0.000 0.544 71 N N 2.333 121.048 118.700 0.026 0.000 2.279 71 N HA 0.280 5.021 4.740 0.001 0.000 0.226 71 N C 0.121 175.653 175.510 0.036 0.000 1.126 71 N CA 0.681 53.746 53.050 0.026 0.000 0.846 71 N CB 0.599 39.101 38.487 0.025 0.000 1.050 71 N HN 0.641 nan 8.380 nan 0.000 0.502 72 K N -0.423 120.005 120.400 0.048 0.000 2.512 72 K HA 0.696 5.017 4.320 0.001 0.000 0.263 72 K C -0.711 175.946 176.600 0.094 0.000 0.966 72 K CA -0.878 55.451 56.287 0.070 0.000 0.851 72 K CB 2.328 34.879 32.500 0.085 0.000 1.395 72 K HN -0.059 nan 8.250 nan 0.000 0.440 73 A N 0.855 123.756 122.820 0.134 0.000 2.280 73 A HA 0.826 5.147 4.320 0.001 0.000 0.268 73 A C -0.634 177.144 177.584 0.324 0.000 1.111 73 A CA -0.013 52.156 52.037 0.221 0.000 0.814 73 A CB 0.541 19.690 19.000 0.249 0.000 1.093 73 A HN 0.763 nan 8.150 nan 0.000 0.498 74 A N -1.209 121.825 122.820 0.356 0.000 2.612 74 A HA 0.610 4.930 4.320 0.001 0.000 0.293 74 A C -1.609 175.833 177.584 -0.237 0.000 1.075 74 A CA -0.353 51.769 52.037 0.142 0.000 0.680 74 A CB 1.180 20.199 19.000 0.033 0.000 1.279 74 A HN 1.777 nan 8.150 nan 0.000 0.411 75 L N 1.476 122.321 121.223 -0.629 0.000 2.462 75 L HA 0.505 4.845 4.340 0.001 0.000 0.255 75 L C -0.402 176.198 176.870 -0.449 0.000 1.076 75 L CA 0.297 54.644 54.840 -0.821 0.000 0.920 75 L CB 1.194 42.303 42.059 -1.583 0.000 1.214 75 L HN 0.605 nan 8.230 nan 0.000 0.472 76 T N 5.463 119.851 114.554 -0.276 0.000 2.738 76 T HA 0.389 4.739 4.350 0.001 0.000 0.293 76 T C 0.551 175.110 174.700 -0.235 0.000 0.913 76 T CA 0.274 62.246 62.100 -0.213 0.000 1.103 76 T CB -0.068 68.714 68.868 -0.142 0.000 0.880 76 T HN 0.356 nan 8.240 nan 0.000 0.526 77 I N 4.059 124.458 120.570 -0.285 0.000 2.256 77 I HA 0.108 4.278 4.170 0.001 0.000 0.294 77 I C 0.684 176.629 176.117 -0.287 0.000 1.127 77 I CA -0.403 60.665 61.300 -0.387 0.000 1.247 77 I CB 0.026 37.765 38.000 -0.436 0.000 1.460 77 I HN 0.485 nan 8.210 nan 0.000 0.511 78 T N 5.008 119.413 114.554 -0.249 0.000 2.775 78 T HA 0.337 4.687 4.350 0.001 0.000 0.287 78 T C 0.742 175.337 174.700 -0.175 0.000 0.909 78 T CA -0.100 61.896 62.100 -0.174 0.000 1.081 78 T CB 0.309 69.098 68.868 -0.132 0.000 0.891 78 T HN 0.969 nan 8.240 nan 0.000 0.544 79 G N 2.709 111.420 108.800 -0.148 0.000 2.828 79 G HA2 0.135 4.095 3.960 0.001 0.000 0.262 79 G HA3 0.135 4.095 3.960 0.001 0.000 0.262 79 G C 0.007 174.816 174.900 -0.153 0.000 1.033 79 G CA -0.637 44.387 45.100 -0.126 0.000 1.248 79 G HN 1.092 nan 8.290 nan 0.000 0.551 80 A N 2.384 125.124 122.820 -0.133 0.000 2.388 80 A HA 0.735 5.056 4.320 0.001 0.000 0.257 80 A C 0.568 178.108 177.584 -0.074 0.000 1.095 80 A CA -0.069 51.893 52.037 -0.125 0.000 0.791 80 A CB 0.627 19.569 19.000 -0.097 0.000 1.029 80 A HN 0.676 nan 8.150 nan 0.000 0.489 81 Q N 0.116 119.886 119.800 -0.050 0.000 2.194 81 Q HA 0.347 4.687 4.340 0.001 0.000 0.245 81 Q C 1.426 177.433 176.000 0.011 0.000 0.993 81 Q CA 0.312 56.107 55.803 -0.014 0.000 0.930 81 Q CB 0.946 29.686 28.738 0.002 0.000 1.238 81 Q HN 0.911 nan 8.270 nan 0.000 0.486 82 T N -2.711 111.851 114.554 0.013 0.000 2.951 82 T HA -0.126 4.224 4.350 0.001 0.000 0.268 82 T C 1.177 175.896 174.700 0.032 0.000 1.073 82 T CA 1.350 63.461 62.100 0.018 0.000 1.134 82 T CB 0.019 68.893 68.868 0.010 0.000 0.884 82 T HN 0.683 nan 8.240 nan 0.000 0.479 83 E N 1.409 121.633 120.200 0.041 0.000 2.347 83 E HA -0.128 4.222 4.350 0.001 0.000 0.196 83 E C 0.847 177.500 176.600 0.088 0.000 1.008 83 E CA 0.978 57.410 56.400 0.053 0.000 0.852 83 E CB -0.423 29.310 29.700 0.054 0.000 0.783 83 E HN 0.398 nan 8.360 nan 0.000 0.505 84 D N 1.795 122.270 120.400 0.125 0.000 2.348 84 D HA -0.088 4.552 4.640 0.001 0.000 0.216 84 D C 0.342 176.771 176.300 0.214 0.000 0.970 84 D CA 0.489 54.627 54.000 0.230 0.000 0.889 84 D CB -0.266 40.668 40.800 0.223 0.000 0.912 84 D HN 0.377 nan 8.370 nan 0.000 0.524 85 E N 0.600 120.867 120.200 0.113 0.000 2.311 85 E HA 0.225 4.575 4.350 0.001 0.000 0.247 85 E C -0.698 175.918 176.600 0.026 0.000 1.215 85 E CA -0.275 56.173 56.400 0.080 0.000 0.957 85 E CB -0.112 29.610 29.700 0.038 0.000 1.020 85 E HN 0.143 nan 8.360 nan 0.000 0.461 86 A N 4.212 127.043 122.820 0.018 0.000 2.566 86 A HA 0.412 4.733 4.320 0.001 0.000 0.290 86 A C -0.910 176.526 177.584 -0.248 0.000 1.071 86 A CA -0.872 51.065 52.037 -0.166 0.000 0.658 86 A CB 0.639 19.459 19.000 -0.299 0.000 1.285 86 A HN 0.514 nan 8.150 nan 0.000 0.427 87 I N 0.048 120.428 120.570 -0.316 0.000 2.720 87 I HA 0.304 4.474 4.170 0.001 0.000 0.287 87 I C -0.993 174.824 176.117 -0.500 0.000 1.090 87 I CA 0.185 61.297 61.300 -0.314 0.000 1.384 87 I CB 0.508 38.310 38.000 -0.331 0.000 1.420 87 I HN 0.554 nan 8.210 nan 0.000 0.575 88 Y N 4.597 124.795 120.300 -0.171 0.000 2.445 88 Y HA 0.394 4.944 4.550 -0.000 0.000 0.332 88 Y C -0.507 175.434 175.900 0.068 0.000 1.037 88 Y CA -0.560 57.576 58.100 0.061 0.000 1.296 88 Y CB 0.712 39.280 38.460 0.180 0.000 1.099 88 Y HN 0.253 nan 8.280 nan 0.000 0.496 89 F N 2.105 122.277 119.950 0.369 0.000 2.380 89 F HA 0.527 5.055 4.527 0.001 0.000 0.325 89 F C 1.021 176.930 175.800 0.181 0.000 1.136 89 F CA -0.678 57.498 58.000 0.292 0.000 1.171 89 F CB 0.644 39.824 39.000 0.299 0.000 1.230 89 F HN 0.477 nan 8.300 nan 0.000 0.554 90 c N 0.085 118.753 118.600 0.113 0.000 2.871 90 c HA 1.003 5.573 4.570 0.001 0.000 0.351 90 c C -0.610 173.365 174.090 -0.192 0.000 1.338 90 c CA -0.966 55.103 56.329 -0.434 0.000 1.686 90 c CB 1.045 42.921 42.510 -1.056 0.000 2.135 90 c HN 1.147 nan 8.230 nan 0.000 0.476 91 A N 1.262 123.857 122.820 -0.375 0.000 2.579 91 A HA 0.615 4.936 4.320 0.001 0.000 0.288 91 A C -1.110 176.295 177.584 -0.300 0.000 1.079 91 A CA -0.293 51.494 52.037 -0.416 0.000 0.889 91 A CB -0.009 18.547 19.000 -0.740 0.000 1.439 91 A HN 0.937 nan 8.150 nan 0.000 0.399 92 L N 2.341 123.424 121.223 -0.234 0.000 2.357 92 L HA 0.476 4.817 4.340 0.001 0.000 0.273 92 L C 0.012 176.689 176.870 -0.322 0.000 1.080 92 L CA -0.559 54.108 54.840 -0.289 0.000 0.803 92 L CB 1.322 43.149 42.059 -0.387 0.000 1.174 92 L HN 0.792 nan 8.230 nan 0.000 0.443 93 W N 2.842 123.827 121.300 -0.526 0.000 2.349 93 W HA 0.246 4.906 4.660 0.000 0.000 0.309 93 W C -0.700 175.509 176.519 -0.518 0.000 1.083 93 W CA -0.593 56.522 57.345 -0.384 0.000 1.224 93 W CB 1.140 30.530 29.460 -0.117 0.000 1.256 93 W HN 0.551 nan 8.180 nan 0.000 0.461 94 Y N 3.829 123.612 120.300 -0.862 0.000 2.461 94 Y HA -0.044 4.506 4.550 0.000 0.000 0.277 94 Y C 1.545 177.119 175.900 -0.543 0.000 1.182 94 Y CA 0.960 58.704 58.100 -0.592 0.000 1.276 94 Y CB 0.364 38.487 38.460 -0.562 0.000 1.087 94 Y HN 0.566 nan 8.280 nan 0.000 0.519 95 S N -0.895 114.322 115.700 -0.806 0.000 1.699 95 S HA -0.218 4.253 4.470 0.001 0.000 0.247 95 S C 0.856 175.275 174.600 -0.302 0.000 0.992 95 S CA 1.176 59.203 58.200 -0.289 0.000 1.257 95 S CB -1.257 61.902 63.200 -0.068 0.000 1.518 95 S HN 0.703 nan 8.310 nan 0.000 0.537 96 N N 1.198 119.521 118.700 -0.629 0.000 2.104 96 N HA 0.171 4.911 4.740 0.001 0.000 0.227 96 N C -0.051 175.160 175.510 -0.499 0.000 1.321 96 N CA 0.617 53.480 53.050 -0.310 0.000 0.877 96 N CB 0.303 38.753 38.487 -0.062 0.000 1.117 96 N HN 0.792 nan 8.380 nan 0.000 0.486 97 H N -1.738 116.601 119.070 -1.219 0.000 2.932 97 H HA 0.514 5.070 4.556 0.000 0.000 0.307 97 H C -1.854 173.136 175.328 -0.563 0.000 1.391 97 H CA -0.984 54.644 56.048 -0.700 0.000 1.130 97 H CB 0.548 30.185 29.762 -0.209 0.000 1.836 97 H HN 0.010 nan 8.280 nan 0.000 0.522 98 L N 0.851 122.048 121.223 -0.044 0.000 2.331 98 L HA 0.602 4.942 4.340 0.001 0.000 0.275 98 L C -0.911 175.929 176.870 -0.051 0.000 1.022 98 L CA -0.647 54.212 54.840 0.031 0.000 0.812 98 L CB 1.643 43.791 42.059 0.149 0.000 1.257 98 L HN 0.531 nan 8.230 nan 0.000 0.435 99 V N 4.245 124.090 119.914 -0.116 0.000 2.488 99 V HA 0.369 4.490 4.120 0.001 0.000 0.293 99 V C -0.407 175.641 176.094 -0.076 0.000 1.027 99 V CA -0.635 61.668 62.300 0.005 0.000 0.862 99 V CB 1.197 33.081 31.823 0.101 0.000 1.008 99 V HN 0.502 nan 8.190 nan 0.000 0.428 100 F N 2.170 122.154 119.950 0.057 0.000 2.403 100 F HA 0.681 5.208 4.527 0.001 0.000 0.320 100 F C 1.339 177.192 175.800 0.087 0.000 1.176 100 F CA 0.726 58.753 58.000 0.045 0.000 1.206 100 F CB 0.930 39.916 39.000 -0.024 0.000 1.235 100 F HN 0.582 nan 8.300 nan 0.000 0.565 101 G N -0.176 108.840 108.800 0.359 0.000 2.642 101 G HA2 0.427 4.388 3.960 0.001 0.000 0.291 101 G HA3 0.427 4.388 3.960 0.001 0.000 0.291 101 G C 0.870 175.993 174.900 0.370 0.000 1.345 101 G CA -0.321 44.947 45.100 0.280 0.000 1.043 101 G HN 0.829 nan 8.290 nan 0.000 0.528 102 G N -1.480 107.480 108.800 0.266 0.000 2.394 102 G HA2 0.439 4.400 3.960 0.001 0.000 0.215 102 G HA3 0.439 4.400 3.960 0.001 0.000 0.215 102 G C 0.952 176.000 174.900 0.246 0.000 1.165 102 G CA 1.129 46.379 45.100 0.250 0.000 0.784 102 G HN 2.054 nan 8.290 nan 0.000 0.535 103 G N -2.423 106.429 108.800 0.087 0.000 2.576 103 G HA2 0.274 4.234 3.960 0.001 0.000 0.686 103 G HA3 0.274 4.234 3.960 0.001 0.000 0.686 103 G C -0.713 174.112 174.900 -0.125 0.000 1.242 103 G CA -0.297 44.610 45.100 -0.322 0.000 0.819 103 G HN 0.629 nan 8.290 nan 0.000 0.655 104 T N 1.428 115.922 114.554 -0.099 0.000 2.963 104 T HA 0.406 4.756 4.350 0.001 0.000 0.328 104 T C 0.257 174.990 174.700 0.055 0.000 1.048 104 T CA -0.598 61.523 62.100 0.035 0.000 1.033 104 T CB 1.283 70.230 68.868 0.132 0.000 1.010 104 T HN 0.689 nan 8.240 nan 0.000 0.469 105 K N 4.146 124.555 120.400 0.015 0.000 2.237 105 K HA 0.243 4.564 4.320 0.001 0.000 0.283 105 K C -0.162 176.481 176.600 0.072 0.000 1.080 105 K CA -0.584 55.718 56.287 0.024 0.000 0.965 105 K CB 0.045 32.544 32.500 -0.002 0.000 1.098 105 K HN 0.362 nan 8.250 nan 0.000 0.434 106 L N 4.088 125.401 121.223 0.150 0.000 2.367 106 L HA 0.196 4.537 4.340 0.001 0.000 0.275 106 L C -0.701 176.224 176.870 0.093 0.000 1.129 106 L CA 0.839 55.763 54.840 0.139 0.000 0.839 106 L CB 1.414 43.621 42.059 0.246 0.000 1.133 106 L HN 0.516 nan 8.230 nan 0.000 0.453 107 T N 4.774 119.360 114.554 0.053 0.000 2.864 107 T HA 0.421 4.771 4.350 0.001 0.000 0.299 107 T C -0.719 173.996 174.700 0.024 0.000 1.011 107 T CA -0.399 61.721 62.100 0.034 0.000 0.975 107 T CB 1.028 69.908 68.868 0.020 0.000 0.962 107 T HN 0.303 nan 8.240 nan 0.000 0.448 108 V N 5.601 125.531 119.914 0.026 0.000 2.406 108 V HA 0.379 4.499 4.120 0.001 0.000 0.272 108 V C 0.563 176.661 176.094 0.006 0.000 1.043 108 V CA -0.723 61.585 62.300 0.013 0.000 0.915 108 V CB 0.627 32.460 31.823 0.017 0.000 0.988 108 V HN 0.735 nan 8.190 nan 0.000 0.466 109 L N 0.000 121.223 121.223 0.000 0.000 2.949 109 L HA 0.000 4.340 4.340 0.001 0.000 0.249 109 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 109 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502