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 3oqy_1_B DATA FIRST_RESID 22 DATA SEQUENCE SSNYcNQMMK SRNLTKDRcK PVNTFVHESL ADVQAVcSQK NVAcKNGQTN DATA SEQUENCE cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ ANKHIIVAcE GNPYVPVHFD DATA SEQUENCE ASV 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.606 174.600 0.009 0.000 1.055 22 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 22 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 23 S N 0.147 115.856 115.700 0.015 0.000 2.539 23 S HA 0.359 4.830 4.470 0.001 0.000 0.221 23 S C 0.201 174.826 174.600 0.041 0.000 0.987 23 S CA -0.156 58.059 58.200 0.024 0.000 0.929 23 S CB -0.483 62.728 63.200 0.018 0.000 0.832 23 S HN 0.820 nan 8.310 nan 0.000 0.492 24 N N 0.353 119.082 118.700 0.048 0.000 2.571 24 N HA 0.177 4.918 4.740 0.001 0.000 0.286 24 N C -0.218 175.341 175.510 0.082 0.000 1.138 24 N CA -0.494 52.603 53.050 0.078 0.000 0.859 24 N CB 1.050 39.584 38.487 0.078 0.000 1.414 24 N HN 0.144 nan 8.380 nan 0.000 0.529 25 Y N 3.049 123.340 120.300 -0.014 0.000 2.114 25 Y HA -0.275 4.276 4.550 0.001 0.000 0.282 25 Y C 1.986 177.849 175.900 -0.062 0.000 1.165 25 Y CA 2.056 60.124 58.100 -0.052 0.000 1.148 25 Y CB -0.061 38.367 38.460 -0.053 0.000 0.972 25 Y HN 0.612 nan 8.280 nan 0.000 0.504 26 c N 0.682 119.347 118.600 0.108 0.000 2.446 26 c HA -0.164 4.407 4.570 0.001 0.000 0.277 26 c C 2.473 176.502 174.090 -0.100 0.000 1.275 26 c CA 1.445 57.769 56.329 -0.009 0.000 1.727 26 c CB -1.623 40.964 42.510 0.128 0.000 2.010 26 c HN 0.665 nan 8.230 nan 0.000 0.486 27 N N 0.116 118.844 118.700 0.047 0.000 2.104 27 N HA -0.247 4.493 4.740 0.001 0.000 0.190 27 N C 1.944 177.434 175.510 -0.032 0.000 1.024 27 N CA 1.209 54.312 53.050 0.089 0.000 0.853 27 N CB -0.253 38.295 38.487 0.102 0.000 1.008 27 N HN 0.642 nan 8.380 nan 0.000 0.424 28 Q N 0.202 119.932 119.800 -0.115 0.000 2.046 28 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 28 Q C 1.952 177.802 176.000 -0.249 0.000 0.975 28 Q CA 1.101 56.806 55.803 -0.164 0.000 0.836 28 Q CB 0.180 28.808 28.738 -0.183 0.000 0.896 28 Q HN 0.329 nan 8.270 nan 0.000 0.428 29 M N -0.414 118.922 119.600 -0.440 0.000 2.236 29 M HA -0.080 4.401 4.480 0.001 0.000 0.266 29 M C 2.097 178.264 176.300 -0.222 0.000 1.070 29 M CA 0.927 55.908 55.300 -0.532 0.000 1.137 29 M CB -0.545 31.344 32.600 -1.185 0.000 1.378 29 M HN 0.322 nan 8.290 nan 0.000 0.426 30 M N 0.068 119.569 119.600 -0.164 0.000 2.159 30 M HA -0.187 4.294 4.480 0.001 0.000 0.263 30 M C 2.061 178.348 176.300 -0.021 0.000 1.063 30 M CA 1.519 56.761 55.300 -0.097 0.000 1.110 30 M CB -1.249 31.104 32.600 -0.412 0.000 1.374 30 M HN 0.272 nan 8.290 nan 0.000 0.411 31 K N 0.388 120.771 120.400 -0.028 0.000 2.007 31 K HA -0.108 4.212 4.320 0.001 0.000 0.206 31 K C 2.156 178.748 176.600 -0.013 0.000 1.047 31 K CA 1.799 58.089 56.287 0.004 0.000 0.937 31 K CB 0.018 32.519 32.500 0.001 0.000 0.718 31 K HN 0.341 nan 8.250 nan 0.000 0.438 32 S N 0.329 115.996 115.700 -0.054 0.000 2.423 32 S HA -0.026 4.445 4.470 0.001 0.000 0.231 32 S C 1.584 176.168 174.600 -0.027 0.000 1.014 32 S CA 0.420 58.589 58.200 -0.052 0.000 0.965 32 S CB -0.116 63.029 63.200 -0.091 0.000 0.785 32 S HN 0.222 nan 8.310 nan 0.000 0.495 33 R N 1.634 122.128 120.500 -0.010 0.000 2.335 33 R HA 0.276 4.617 4.340 0.001 0.000 0.223 33 R C -0.083 176.242 176.300 0.042 0.000 0.940 33 R CA 0.252 56.375 56.100 0.038 0.000 1.086 33 R CB -1.583 28.792 30.300 0.124 0.000 1.073 33 R HN 0.678 nan 8.270 nan 0.000 0.504 34 N N 0.026 118.746 118.700 0.033 0.000 2.776 34 N HA -0.163 4.578 4.740 0.001 0.000 0.250 34 N C 0.119 175.659 175.510 0.050 0.000 1.112 34 N CA 0.195 53.270 53.050 0.041 0.000 0.733 34 N CB -1.151 37.356 38.487 0.034 0.000 1.097 34 N HN 0.190 nan 8.380 nan 0.000 0.558 35 L N -0.290 120.965 121.223 0.053 0.000 2.592 35 L HA 0.109 4.450 4.340 0.001 0.000 0.227 35 L C 1.648 178.579 176.870 0.101 0.000 1.127 35 L CA 1.146 56.017 54.840 0.051 0.000 0.884 35 L CB -0.075 41.992 42.059 0.013 0.000 1.065 35 L HN 0.385 nan 8.230 nan 0.000 0.457 36 T N -6.067 108.565 114.554 0.130 0.000 3.200 36 T HA 0.157 4.507 4.350 0.001 0.000 0.284 36 T C 1.279 176.127 174.700 0.248 0.000 1.009 36 T CA -0.439 61.788 62.100 0.210 0.000 0.907 36 T CB 0.428 69.428 68.868 0.220 0.000 1.120 36 T HN 0.021 nan 8.240 nan 0.000 0.534 37 K N 1.309 121.812 120.400 0.172 0.000 2.007 37 K HA -0.023 4.298 4.320 0.001 0.000 0.206 37 K C 1.193 177.938 176.600 0.242 0.000 1.047 37 K CA 1.696 58.087 56.287 0.173 0.000 0.937 37 K CB 0.073 32.630 32.500 0.095 0.000 0.718 37 K HN 0.248 nan 8.250 nan 0.000 0.438 38 D N -0.264 120.198 120.400 0.103 0.000 2.366 38 D HA 0.028 4.669 4.640 0.001 0.000 0.205 38 D C 0.276 176.326 176.300 -0.416 0.000 1.022 38 D CA 0.379 54.354 54.000 -0.041 0.000 0.868 38 D CB 0.554 41.328 40.800 -0.045 0.000 0.953 38 D HN 0.273 nan 8.370 nan 0.000 0.514 39 R N -1.765 118.538 120.500 -0.328 0.000 2.764 39 R HA 0.420 4.761 4.340 0.001 0.000 0.276 39 R C -1.525 174.781 176.300 0.009 0.000 1.021 39 R CA -0.763 55.017 56.100 -0.533 0.000 0.870 39 R CB 0.291 30.385 30.300 -0.343 0.000 1.293 39 R HN -0.188 nan 8.270 nan 0.000 0.469 40 c N 1.671 120.328 118.600 0.094 0.000 2.349 40 c HA 0.337 4.908 4.570 0.001 0.000 0.348 40 c C 0.294 174.475 174.090 0.151 0.000 1.223 40 c CA -0.359 56.086 56.329 0.194 0.000 1.746 40 c CB -0.314 42.272 42.510 0.127 0.000 2.360 40 c HN 0.668 nan 8.230 nan 0.000 0.533 41 K N 4.768 125.282 120.400 0.189 0.000 2.453 41 K HA 0.039 4.360 4.320 0.001 0.000 0.280 41 K C -1.470 175.256 176.600 0.211 0.000 1.045 41 K CA -0.637 55.731 56.287 0.135 0.000 1.059 41 K CB 0.760 33.304 32.500 0.074 0.000 0.901 41 K HN 0.363 nan 8.250 nan 0.000 0.475 42 P HA -0.129 nan 4.420 nan 0.000 0.217 42 P C -0.322 177.078 177.300 0.166 0.000 1.151 42 P CA 0.652 63.824 63.100 0.121 0.000 0.828 42 P CB 0.104 31.840 31.700 0.059 0.000 0.788 43 V N -4.114 115.866 119.914 0.111 0.000 2.888 43 V HA 0.784 4.904 4.120 0.001 0.000 0.309 43 V C -1.376 174.697 176.094 -0.035 0.000 1.114 43 V CA -1.133 61.207 62.300 0.066 0.000 0.940 43 V CB 2.094 33.943 31.823 0.042 0.000 1.021 43 V HN -0.088 nan 8.190 nan 0.000 0.426 44 N N 0.817 119.442 118.700 -0.126 0.000 2.446 44 N HA 0.703 5.444 4.740 0.001 0.000 0.272 44 N C -1.294 173.946 175.510 -0.450 0.000 1.127 44 N CA -0.160 52.695 53.050 -0.326 0.000 0.896 44 N CB 2.748 40.985 38.487 -0.417 0.000 1.658 44 N HN 0.954 nan 8.380 nan 0.000 0.483 45 T N 2.310 116.438 114.554 -0.711 0.000 2.807 45 T HA 0.521 4.871 4.350 0.001 0.000 0.279 45 T C -1.036 173.142 174.700 -0.871 0.000 0.993 45 T CA -0.186 61.447 62.100 -0.777 0.000 0.970 45 T CB 0.168 68.316 68.868 -1.200 0.000 0.950 45 T HN 0.239 nan 8.240 nan 0.000 0.441 46 F N 1.830 121.579 119.950 -0.336 0.000 2.421 46 F HA 0.589 5.117 4.527 0.001 0.000 0.337 46 F C 0.130 175.628 175.800 -0.503 0.000 1.105 46 F CA -0.950 56.876 58.000 -0.291 0.000 1.049 46 F CB 1.369 40.350 39.000 -0.031 0.000 1.139 46 F HN 0.170 nan 8.300 nan 0.000 0.479 47 V N 3.629 123.408 119.914 -0.225 0.000 2.417 47 V HA 0.222 4.343 4.120 0.001 0.000 0.291 47 V C 0.264 176.214 176.094 -0.240 0.000 1.024 47 V CA -0.704 61.434 62.300 -0.270 0.000 0.861 47 V CB 1.317 33.109 31.823 -0.052 0.000 0.985 47 V HN 0.737 nan 8.190 nan 0.000 0.436 48 H N 1.506 120.605 119.070 0.048 0.000 2.529 48 H HA 0.291 4.848 4.556 0.001 0.000 0.277 48 H C 0.584 175.926 175.328 0.024 0.000 1.004 48 H CA -0.150 55.915 56.048 0.029 0.000 1.167 48 H CB 0.508 30.265 29.762 -0.008 0.000 1.445 48 H HN 0.588 nan 8.280 nan 0.000 0.554 49 E N 1.288 121.545 120.200 0.094 0.000 2.351 49 E HA 0.119 4.470 4.350 0.001 0.000 0.255 49 E C 0.666 177.302 176.600 0.060 0.000 1.188 49 E CA -0.316 56.124 56.400 0.068 0.000 0.940 49 E CB 0.986 30.715 29.700 0.047 0.000 1.094 49 E HN 0.219 nan 8.360 nan 0.000 0.474 50 S N 0.128 115.855 115.700 0.046 0.000 2.579 50 S HA -0.025 4.445 4.470 0.001 0.000 0.275 50 S C 1.152 175.774 174.600 0.036 0.000 1.345 50 S CA -0.601 57.623 58.200 0.039 0.000 1.031 50 S CB 0.550 63.769 63.200 0.031 0.000 0.892 50 S HN 0.491 nan 8.310 nan 0.000 0.529 51 L N 2.433 123.675 121.223 0.033 0.000 2.079 51 L HA 0.002 4.343 4.340 0.001 0.000 0.210 51 L C 2.581 179.463 176.870 0.020 0.000 1.081 51 L CA 2.402 57.259 54.840 0.027 0.000 0.752 51 L CB -1.616 40.458 42.059 0.025 0.000 0.896 51 L HN 0.960 nan 8.230 nan 0.000 0.433 52 A N -0.890 121.942 122.820 0.020 0.000 1.902 52 A HA -0.229 4.091 4.320 0.001 0.000 0.217 52 A C 2.017 179.612 177.584 0.018 0.000 1.181 52 A CA 1.914 53.961 52.037 0.017 0.000 0.623 52 A CB -0.860 18.151 19.000 0.018 0.000 0.818 52 A HN 0.511 nan 8.150 nan 0.000 0.443 53 D N -0.495 119.920 120.400 0.024 0.000 2.144 53 D HA -0.086 4.555 4.640 0.001 0.000 0.199 53 D C 2.016 178.328 176.300 0.021 0.000 0.984 53 D CA 1.315 55.332 54.000 0.027 0.000 0.834 53 D CB -0.257 40.563 40.800 0.033 0.000 0.955 53 D HN 0.223 nan 8.370 nan 0.000 0.465 54 V N 0.547 120.472 119.914 0.019 0.000 2.379 54 V HA -0.193 3.928 4.120 0.001 0.000 0.245 54 V C 2.376 178.465 176.094 -0.009 0.000 1.044 54 V CA 1.355 63.663 62.300 0.013 0.000 1.036 54 V CB -0.443 31.396 31.823 0.025 0.000 0.664 54 V HN 0.180 nan 8.190 nan 0.000 0.453 55 Q N -0.043 119.751 119.800 -0.010 0.000 2.170 55 Q HA -0.152 4.188 4.340 0.001 0.000 0.203 55 Q C 2.328 178.305 176.000 -0.039 0.000 0.976 55 Q CA 1.596 57.382 55.803 -0.028 0.000 0.858 55 Q CB -0.374 28.356 28.738 -0.014 0.000 0.907 55 Q HN 0.673 nan 8.270 nan 0.000 0.433 56 A N 0.255 123.064 122.820 -0.017 0.000 2.067 56 A HA -0.095 4.226 4.320 0.001 0.000 0.219 56 A C 2.182 179.744 177.584 -0.037 0.000 1.158 56 A CA 0.836 52.866 52.037 -0.012 0.000 0.661 56 A CB -0.342 18.668 19.000 0.017 0.000 0.801 56 A HN 0.209 nan 8.150 nan 0.000 0.452 57 V N -0.998 118.885 119.914 -0.052 0.000 2.594 57 V HA -0.288 3.833 4.120 0.001 0.000 0.253 57 V C 2.300 178.307 176.094 -0.145 0.000 1.069 57 V CA 1.731 63.986 62.300 -0.075 0.000 1.082 57 V CB -1.134 30.658 31.823 -0.052 0.000 0.680 57 V HN 0.711 nan 8.190 nan 0.000 0.469 58 c N -0.182 118.281 118.600 -0.229 0.000 2.430 58 c HA -0.038 4.533 4.570 0.001 0.000 0.288 58 c C 2.425 176.175 174.090 -0.568 0.000 1.448 58 c CA 1.022 57.033 56.329 -0.531 0.000 1.784 58 c CB -1.310 40.965 42.510 -0.391 0.000 1.776 58 c HN 0.548 nan 8.230 nan 0.000 0.547 59 S N -0.561 114.997 115.700 -0.236 0.000 2.593 59 S HA 0.117 4.588 4.470 0.001 0.000 0.236 59 S C 0.847 175.454 174.600 0.011 0.000 0.991 59 S CA -0.111 58.031 58.200 -0.098 0.000 0.963 59 S CB 0.213 63.403 63.200 -0.017 0.000 0.865 59 S HN 0.690 nan 8.310 nan 0.000 0.488 60 Q N 1.318 121.095 119.800 -0.037 0.000 3.060 60 Q HA 0.337 4.677 4.340 0.001 0.000 0.211 60 Q C 0.125 176.083 176.000 -0.071 0.000 1.164 60 Q CA -0.604 55.111 55.803 -0.147 0.000 0.373 60 Q CB 0.245 28.674 28.738 -0.515 0.000 5.666 60 Q HN 0.048 nan 8.270 nan 0.000 0.318 61 K N 2.300 122.474 120.400 -0.377 0.000 2.310 61 K HA 0.050 4.371 4.320 0.001 0.000 0.290 61 K C -0.597 175.993 176.600 -0.016 0.000 1.077 61 K CA 0.055 56.277 56.287 -0.108 0.000 0.922 61 K CB 0.082 32.472 32.500 -0.184 0.000 1.057 61 K HN 0.380 nan 8.250 nan 0.000 0.479 62 N N 3.899 122.610 118.700 0.019 0.000 2.475 62 N HA 0.065 4.806 4.740 0.001 0.000 0.267 62 N C -0.710 174.672 175.510 -0.213 0.000 1.169 62 N CA -0.335 52.572 53.050 -0.238 0.000 0.947 62 N CB 0.671 39.088 38.487 -0.116 0.000 1.061 62 N HN 0.360 nan 8.380 nan 0.000 0.466 63 V N 0.527 120.262 119.914 -0.298 0.000 3.078 63 V HA 0.780 4.901 4.120 0.001 0.000 0.311 63 V C -0.131 175.847 176.094 -0.192 0.000 1.138 63 V CA -1.225 60.962 62.300 -0.189 0.000 1.007 63 V CB 1.053 32.786 31.823 -0.150 0.000 1.045 63 V HN 0.680 nan 8.190 nan 0.000 0.432 64 A N 1.260 124.005 122.820 -0.125 0.000 2.477 64 A HA 0.511 4.831 4.320 0.001 0.000 0.246 64 A C 0.498 178.026 177.584 -0.094 0.000 1.078 64 A CA -0.015 51.961 52.037 -0.101 0.000 0.770 64 A CB -0.333 18.626 19.000 -0.068 0.000 1.011 64 A HN 1.219 nan 8.150 nan 0.000 0.494 65 c N 1.954 120.505 118.600 -0.081 0.000 2.656 65 c HA 0.172 4.743 4.570 0.001 0.000 0.391 65 c C 2.020 176.091 174.090 -0.033 0.000 1.300 65 c CA -0.443 55.856 56.329 -0.050 0.000 2.302 65 c CB 0.223 42.711 42.510 -0.038 0.000 2.655 65 c HN 1.042 nan 8.230 nan 0.000 0.656 66 K N 1.621 122.016 120.400 -0.010 0.000 2.152 66 K HA -0.164 4.157 4.320 0.001 0.000 0.206 66 K C 1.465 178.058 176.600 -0.013 0.000 1.048 66 K CA 1.823 58.107 56.287 -0.004 0.000 0.933 66 K CB -0.144 32.369 32.500 0.021 0.000 0.721 66 K HN 0.775 nan 8.250 nan 0.000 0.447 67 N N -0.476 118.210 118.700 -0.024 0.000 2.461 67 N HA -0.009 4.731 4.740 0.001 0.000 0.188 67 N C 0.956 176.446 175.510 -0.033 0.000 1.134 67 N CA 1.000 54.029 53.050 -0.035 0.000 0.878 67 N CB 0.555 39.007 38.487 -0.060 0.000 0.972 67 N HN 0.233 nan 8.380 nan 0.000 0.456 68 G N -0.874 107.906 108.800 -0.032 0.000 2.195 68 G HA2 -0.294 3.667 3.960 0.001 0.000 0.246 68 G HA3 -0.294 3.667 3.960 0.001 0.000 0.246 68 G C -0.148 174.731 174.900 -0.034 0.000 0.984 68 G CA 0.155 45.237 45.100 -0.031 0.000 0.633 68 G HN 0.500 nan 8.290 nan 0.000 0.525 69 Q N 0.042 119.819 119.800 -0.038 0.000 2.443 69 Q HA 0.476 4.817 4.340 0.001 0.000 0.232 69 Q C 1.576 177.549 176.000 -0.045 0.000 1.026 69 Q CA 0.680 56.463 55.803 -0.034 0.000 0.924 69 Q CB 0.573 29.292 28.738 -0.032 0.000 1.256 69 Q HN 0.486 nan 8.270 nan 0.000 0.519 70 T N -2.883 111.648 114.554 -0.039 0.000 3.092 70 T HA 0.024 4.374 4.350 0.001 0.000 0.258 70 T C 0.494 175.131 174.700 -0.105 0.000 1.031 70 T CA -0.272 61.788 62.100 -0.067 0.000 0.925 70 T CB -0.049 68.794 68.868 -0.042 0.000 1.036 70 T HN 0.614 nan 8.240 nan 0.000 0.544 71 N N 0.831 119.497 118.700 -0.057 0.000 2.455 71 N HA 0.162 4.902 4.740 0.001 0.000 0.258 71 N C -0.517 174.926 175.510 -0.111 0.000 1.158 71 N CA -0.441 52.615 53.050 0.010 0.000 0.893 71 N CB -0.759 37.836 38.487 0.180 0.000 1.173 71 N HN 0.278 nan 8.380 nan 0.000 0.503 72 c N 0.603 118.986 118.600 -0.361 0.000 2.365 72 c HA 0.589 5.159 4.570 0.001 0.000 0.349 72 c C -0.695 172.962 174.090 -0.722 0.000 1.191 72 c CA -0.424 55.711 56.329 -0.323 0.000 2.114 72 c CB -0.190 42.213 42.510 -0.178 0.000 2.367 72 c HN 0.432 nan 8.230 nan 0.000 0.530 73 Y N 0.812 121.053 120.300 -0.098 0.000 2.421 73 Y HA 0.479 5.030 4.550 0.002 0.000 0.339 73 Y C -0.049 175.752 175.900 -0.165 0.000 0.996 73 Y CA -0.462 57.568 58.100 -0.118 0.000 1.046 73 Y CB 1.139 39.540 38.460 -0.099 0.000 1.226 73 Y HN 0.615 nan 8.280 nan 0.000 0.445 74 Q N 2.173 121.925 119.800 -0.079 0.000 2.271 74 Q HA 0.510 4.851 4.340 0.001 0.000 0.258 74 Q C -0.516 175.369 176.000 -0.192 0.000 0.936 74 Q CA -0.847 54.880 55.803 -0.128 0.000 0.909 74 Q CB 1.265 29.919 28.738 -0.139 0.000 1.253 74 Q HN 0.801 nan 8.270 nan 0.000 0.440 75 S N 3.076 118.721 115.700 -0.091 0.000 2.549 75 S HA 0.069 4.539 4.470 0.001 0.000 0.283 75 S C 0.299 174.919 174.600 0.033 0.000 1.320 75 S CA -0.335 57.830 58.200 -0.059 0.000 1.058 75 S CB 0.380 63.606 63.200 0.043 0.000 0.882 75 S HN 0.676 nan 8.310 nan 0.000 0.498 76 Y N 2.205 122.585 120.300 0.133 0.000 2.314 76 Y HA 0.084 4.634 4.550 0.000 0.000 0.293 76 Y C 1.592 177.632 175.900 0.234 0.000 1.129 76 Y CA 0.367 58.544 58.100 0.127 0.000 1.201 76 Y CB -0.550 37.954 38.460 0.074 0.000 0.999 76 Y HN 0.580 nan 8.280 nan 0.000 0.541 77 S N -0.530 115.361 115.700 0.319 0.000 2.617 77 S HA 0.295 4.766 4.470 0.001 0.000 0.283 77 S C 0.135 174.734 174.600 -0.002 0.000 1.189 77 S CA -0.807 57.499 58.200 0.177 0.000 1.036 77 S CB 1.320 64.583 63.200 0.106 0.000 1.014 77 S HN 0.012 nan 8.310 nan 0.000 0.522 78 T N 3.415 117.841 114.554 -0.213 0.000 2.919 78 T HA 0.349 4.699 4.350 0.001 0.000 0.302 78 T C -0.044 174.575 174.700 -0.135 0.000 1.031 78 T CA 0.178 62.053 62.100 -0.375 0.000 1.127 78 T CB 0.036 68.708 68.868 -0.327 0.000 0.952 78 T HN 0.406 nan 8.240 nan 0.000 0.540 79 M N 1.686 121.225 119.600 -0.102 0.000 2.530 79 M HA 0.358 4.839 4.480 0.001 0.000 0.307 79 M C 0.201 176.494 176.300 -0.011 0.000 1.161 79 M CA -0.815 54.469 55.300 -0.026 0.000 0.903 79 M CB 2.265 34.866 32.600 0.003 0.000 1.711 79 M HN 0.522 nan 8.290 nan 0.000 0.451 80 S N 3.543 119.257 115.700 0.023 0.000 2.481 80 S HA 0.600 5.071 4.470 0.001 0.000 0.276 80 S C -0.629 173.995 174.600 0.039 0.000 1.247 80 S CA -0.607 57.632 58.200 0.064 0.000 1.053 80 S CB -0.215 63.055 63.200 0.117 0.000 0.925 80 S HN 0.569 nan 8.310 nan 0.000 0.491 81 I N 1.690 122.268 120.570 0.014 0.000 3.074 81 I HA 0.721 4.892 4.170 0.001 0.000 0.310 81 I C -0.995 175.102 176.117 -0.034 0.000 1.153 81 I CA -0.774 60.444 61.300 -0.136 0.000 0.993 81 I CB 2.441 40.389 38.000 -0.086 0.000 1.237 81 I HN 0.360 nan 8.210 nan 0.000 0.443 82 T N 1.996 116.510 114.554 -0.066 0.000 2.841 82 T HA 0.321 4.672 4.350 0.001 0.000 0.285 82 T C -1.146 173.580 174.700 0.044 0.000 0.991 82 T CA -0.203 61.928 62.100 0.052 0.000 0.966 82 T CB 1.308 70.234 68.868 0.096 0.000 0.962 82 T HN 0.785 nan 8.240 nan 0.000 0.438 83 D N 1.294 121.712 120.400 0.031 0.000 2.210 83 D HA 0.488 5.128 4.640 0.001 0.000 0.249 83 D C -0.744 175.603 176.300 0.078 0.000 1.078 83 D CA -0.338 53.668 54.000 0.010 0.000 0.875 83 D CB 0.669 41.474 40.800 0.009 0.000 1.175 83 D HN 0.489 nan 8.370 nan 0.000 0.440 84 c N 4.021 122.655 118.600 0.057 0.000 2.369 84 c HA 0.624 5.195 4.570 0.001 0.000 0.322 84 c C -0.312 173.883 174.090 0.175 0.000 1.258 84 c CA -0.818 55.578 56.329 0.112 0.000 1.487 84 c CB 0.472 42.975 42.510 -0.011 0.000 2.165 84 c HN 0.593 nan 8.230 nan 0.000 0.483 85 R N 1.611 122.284 120.500 0.288 0.000 2.532 85 R HA 0.360 4.701 4.340 0.001 0.000 0.297 85 R C -0.571 175.873 176.300 0.241 0.000 0.984 85 R CA -0.524 55.724 56.100 0.247 0.000 0.884 85 R CB 1.993 32.367 30.300 0.124 0.000 1.182 85 R HN 0.784 nan 8.270 nan 0.000 0.442 86 E N 2.118 122.378 120.200 0.100 0.000 2.414 86 E HA -0.020 4.331 4.350 0.001 0.000 0.263 86 E C -0.047 176.476 176.600 -0.129 0.000 1.000 86 E CA 0.125 56.369 56.400 -0.261 0.000 0.914 86 E CB 0.807 30.360 29.700 -0.244 0.000 0.948 86 E HN 0.539 nan 8.360 nan 0.000 0.444 87 T N 0.852 115.307 114.554 -0.165 0.000 2.788 87 T HA 0.239 4.590 4.350 0.001 0.000 0.287 87 T C 1.283 175.942 174.700 -0.067 0.000 1.007 87 T CA -0.343 61.711 62.100 -0.077 0.000 1.005 87 T CB 1.414 70.245 68.868 -0.062 0.000 1.012 87 T HN 0.504 nan 8.240 nan 0.000 0.530 88 G N 0.198 108.976 108.800 -0.036 0.000 2.408 88 G HA2 -0.146 3.814 3.960 0.001 0.000 0.217 88 G HA3 -0.146 3.814 3.960 0.001 0.000 0.217 88 G C 1.708 176.590 174.900 -0.030 0.000 1.150 88 G CA 0.763 45.847 45.100 -0.027 0.000 0.776 88 G HN 0.951 nan 8.290 nan 0.000 0.542 89 S N -0.335 115.345 115.700 -0.033 0.000 2.527 89 S HA 0.190 4.661 4.470 0.001 0.000 0.222 89 S C 1.308 175.884 174.600 -0.040 0.000 0.985 89 S CA 0.568 58.751 58.200 -0.029 0.000 0.921 89 S CB -0.123 63.063 63.200 -0.022 0.000 0.772 89 S HN 0.220 nan 8.310 nan 0.000 0.529 90 S N 2.388 118.047 115.700 -0.068 0.000 2.544 90 S HA 0.223 4.694 4.470 0.001 0.000 0.290 90 S C -0.670 173.900 174.600 -0.049 0.000 1.276 90 S CA -0.029 58.116 58.200 -0.091 0.000 1.075 90 S CB -0.158 62.928 63.200 -0.190 0.000 0.849 90 S HN 0.332 nan 8.310 nan 0.000 0.494 91 K N 4.596 124.982 120.400 -0.024 0.000 2.601 91 K HA 0.101 4.422 4.320 0.001 0.000 0.249 91 K C -1.006 175.624 176.600 0.050 0.000 0.966 91 K CA -0.548 55.751 56.287 0.020 0.000 0.827 91 K CB 1.122 33.629 32.500 0.012 0.000 1.178 91 K HN 0.780 nan 8.250 nan 0.000 0.437 92 Y N 5.315 125.600 120.300 -0.025 0.000 2.904 92 Y HA -0.062 4.488 4.550 0.001 0.000 0.336 92 Y C -0.958 174.939 175.900 -0.005 0.000 1.263 92 Y CA -0.167 57.928 58.100 -0.008 0.000 1.547 92 Y CB 0.657 39.117 38.460 -0.000 0.000 1.272 92 Y HN 0.455 nan 8.280 nan 0.000 0.596 93 P HA 0.063 nan 4.420 nan 0.000 0.262 93 P C -0.879 176.223 177.300 -0.330 0.000 1.304 93 P CA 0.383 62.913 63.100 -0.950 0.000 0.859 93 P CB 0.299 31.460 31.700 -0.898 0.000 1.310 94 N N 0.679 119.279 118.700 -0.167 0.000 3.229 94 N HA 0.105 4.846 4.740 0.001 0.000 0.275 94 N C -0.163 175.322 175.510 -0.041 0.000 1.225 94 N CA -0.141 52.860 53.050 -0.082 0.000 1.119 94 N CB -0.073 38.375 38.487 -0.065 0.000 1.392 94 N HN 0.116 nan 8.380 nan 0.000 0.520 95 c N 0.970 119.566 118.600 -0.006 0.000 2.657 95 c HA 0.681 5.252 4.570 0.001 0.000 0.404 95 c C 1.039 175.095 174.090 -0.058 0.000 1.291 95 c CA -0.559 55.759 56.329 -0.018 0.000 2.218 95 c CB -0.176 42.410 42.510 0.126 0.000 2.687 95 c HN 0.634 nan 8.230 nan 0.000 0.634 96 A N 1.915 124.577 122.820 -0.264 0.000 2.520 96 A HA 0.801 5.122 4.320 0.001 0.000 0.298 96 A C -1.644 175.690 177.584 -0.416 0.000 1.051 96 A CA -0.393 51.540 52.037 -0.173 0.000 0.690 96 A CB 0.822 19.770 19.000 -0.085 0.000 1.281 96 A HN 0.777 nan 8.150 nan 0.000 0.402 97 Y N 0.401 120.725 120.300 0.039 0.000 2.545 97 Y HA 0.607 5.158 4.550 0.002 0.000 0.348 97 Y C 0.171 176.102 175.900 0.052 0.000 1.002 97 Y CA -0.663 57.467 58.100 0.050 0.000 1.039 97 Y CB 2.333 40.833 38.460 0.066 0.000 1.271 97 Y HN 0.686 nan 8.280 nan 0.000 0.467 98 K N 1.190 121.720 120.400 0.216 0.000 2.185 98 K HA 0.495 4.816 4.320 0.001 0.000 0.269 98 K C -1.157 175.543 176.600 0.166 0.000 0.987 98 K CA -0.375 56.000 56.287 0.148 0.000 0.865 98 K CB 0.984 33.541 32.500 0.096 0.000 1.090 98 K HN 0.721 nan 8.250 nan 0.000 0.450 99 T N 2.782 117.420 114.554 0.140 0.000 2.767 99 T HA 0.267 4.618 4.350 0.001 0.000 0.288 99 T C -0.799 173.951 174.700 0.084 0.000 0.963 99 T CA -0.306 61.876 62.100 0.136 0.000 1.019 99 T CB 1.323 70.281 68.868 0.150 0.000 0.923 99 T HN 0.497 nan 8.240 nan 0.000 0.468 100 T N 4.297 118.895 114.554 0.072 0.000 2.890 100 T HA 0.320 4.670 4.350 0.001 0.000 0.295 100 T C -0.293 174.423 174.700 0.026 0.000 0.993 100 T CA -0.759 61.366 62.100 0.043 0.000 0.979 100 T CB 1.353 70.247 68.868 0.043 0.000 0.967 100 T HN 0.493 nan 8.240 nan 0.000 0.441 101 Q N 1.514 121.318 119.800 0.007 0.000 2.259 101 Q HA 0.752 5.093 4.340 0.001 0.000 0.249 101 Q C -0.353 175.653 176.000 0.008 0.000 0.914 101 Q CA -0.647 55.155 55.803 -0.001 0.000 0.904 101 Q CB 1.512 30.233 28.738 -0.027 0.000 1.213 101 Q HN 0.808 nan 8.270 nan 0.000 0.428 102 A N 2.659 125.488 122.820 0.014 0.000 2.602 102 A HA 0.587 4.908 4.320 0.001 0.000 0.290 102 A C -1.501 176.088 177.584 0.009 0.000 1.114 102 A CA -0.907 51.137 52.037 0.012 0.000 0.683 102 A CB 1.589 20.599 19.000 0.018 0.000 1.281 102 A HN 0.753 nan 8.150 nan 0.000 0.416 103 N N 1.215 119.913 118.700 -0.003 0.000 2.531 103 N HA 0.444 5.185 4.740 0.001 0.000 0.268 103 N C -1.361 174.116 175.510 -0.055 0.000 1.023 103 N CA -0.262 52.773 53.050 -0.025 0.000 0.896 103 N CB 1.739 40.210 38.487 -0.027 0.000 1.233 103 N HN 0.590 nan 8.380 nan 0.000 0.512 104 K N 0.419 120.777 120.400 -0.071 0.000 2.495 104 K HA 0.396 4.717 4.320 0.001 0.000 0.268 104 K C -0.908 175.600 176.600 -0.154 0.000 1.008 104 K CA -0.789 55.447 56.287 -0.085 0.000 0.882 104 K CB 2.051 34.567 32.500 0.026 0.000 1.443 104 K HN 0.378 nan 8.250 nan 0.000 0.447 105 H N 1.667 120.752 119.070 0.024 0.000 2.646 105 H HA 0.206 4.763 4.556 0.002 0.000 0.325 105 H C 0.104 175.422 175.328 -0.017 0.000 1.075 105 H CA -0.141 55.910 56.048 0.004 0.000 1.421 105 H CB 0.569 30.328 29.762 -0.006 0.000 1.461 105 H HN 0.477 nan 8.280 nan 0.000 0.525 106 I N 0.582 121.187 120.570 0.058 0.000 2.577 106 I HA 0.457 4.628 4.170 0.001 0.000 0.300 106 I C -0.358 175.647 176.117 -0.186 0.000 0.990 106 I CA -0.728 60.532 61.300 -0.067 0.000 1.283 106 I CB 1.139 39.141 38.000 0.004 0.000 1.411 106 I HN 0.340 nan 8.210 nan 0.000 0.515 107 I N 6.182 126.509 120.570 -0.405 0.000 2.418 107 I HA 0.435 4.606 4.170 0.001 0.000 0.287 107 I C -0.376 175.449 176.117 -0.487 0.000 1.008 107 I CA -0.900 60.195 61.300 -0.341 0.000 1.104 107 I CB 1.837 39.679 38.000 -0.263 0.000 1.264 107 I HN 0.547 nan 8.210 nan 0.000 0.438 108 V N 2.700 122.451 119.914 -0.271 0.000 2.864 108 V HA 0.918 5.039 4.120 0.001 0.000 0.314 108 V C 0.004 176.072 176.094 -0.045 0.000 1.073 108 V CA -0.746 61.424 62.300 -0.216 0.000 0.956 108 V CB 1.718 33.460 31.823 -0.135 0.000 1.023 108 V HN 0.738 nan 8.190 nan 0.000 0.435 109 A N 2.028 124.856 122.820 0.013 0.000 2.309 109 A HA 0.748 5.069 4.320 0.001 0.000 0.298 109 A C -0.120 177.465 177.584 0.001 0.000 1.165 109 A CA -0.316 51.763 52.037 0.070 0.000 0.821 109 A CB 0.404 19.491 19.000 0.144 0.000 1.102 109 A HN 1.132 nan 8.150 nan 0.000 0.500 110 c N 1.602 120.167 118.600 -0.059 0.000 2.507 110 c HA 0.828 5.399 4.570 0.001 0.000 0.319 110 c C 0.132 173.945 174.090 -0.461 0.000 1.208 110 c CA -0.456 55.623 56.329 -0.416 0.000 1.619 110 c CB 0.841 42.811 42.510 -0.901 0.000 2.230 110 c HN 0.973 nan 8.230 nan 0.000 0.492 111 E N 0.177 120.151 120.200 -0.377 0.000 2.433 111 E HA 0.635 4.986 4.350 0.001 0.000 0.278 111 E C -0.238 176.393 176.600 0.051 0.000 0.976 111 E CA -0.323 56.049 56.400 -0.046 0.000 0.793 111 E CB 2.287 31.997 29.700 0.016 0.000 1.311 111 E HN 1.258 nan 8.360 nan 0.000 0.460 112 G N 1.416 110.329 108.800 0.188 0.000 2.710 112 G HA2 -0.210 3.751 3.960 0.001 0.000 0.668 112 G HA3 -0.210 3.751 3.960 0.001 0.000 0.668 112 G C -1.045 173.959 174.900 0.173 0.000 1.320 112 G CA -0.331 44.851 45.100 0.137 0.000 0.860 112 G HN 0.615 nan 8.290 nan 0.000 0.538 113 N N 0.912 119.671 118.700 0.098 0.000 2.540 113 N HA 0.551 5.292 4.740 0.001 0.000 0.275 113 N C -1.765 173.777 175.510 0.053 0.000 1.053 113 N CA -1.129 51.967 53.050 0.077 0.000 0.876 113 N CB 1.353 39.868 38.487 0.046 0.000 1.284 113 N HN 0.701 nan 8.380 nan 0.000 0.518 114 P HA 0.026 nan 4.420 nan 0.000 0.272 114 P C -1.202 176.172 177.300 0.123 0.000 1.230 114 P CA -0.051 63.093 63.100 0.072 0.000 0.788 114 P CB 0.696 32.423 31.700 0.046 0.000 0.949 115 Y N 2.105 122.388 120.300 -0.029 0.000 2.539 115 Y HA 0.335 4.886 4.550 0.001 0.000 0.352 115 Y C 0.223 176.091 175.900 -0.053 0.000 1.004 115 Y CA -0.389 57.686 58.100 -0.042 0.000 1.278 115 Y CB -0.152 38.266 38.460 -0.070 0.000 1.136 115 Y HN 0.240 nan 8.280 nan 0.000 0.528 116 V N 4.150 123.957 119.914 -0.178 0.000 3.130 116 V HA 0.736 4.856 4.120 0.001 0.000 0.310 116 V C -2.987 172.985 176.094 -0.204 0.000 1.158 116 V CA -3.309 58.897 62.300 -0.156 0.000 1.029 116 V CB 2.057 33.845 31.823 -0.058 0.000 1.057 116 V HN 0.470 nan 8.190 nan 0.000 0.436 117 P HA 0.304 nan 4.420 nan 0.000 0.271 117 P C 0.476 177.749 177.300 -0.045 0.000 1.220 117 P CA 0.264 63.307 63.100 -0.095 0.000 0.768 117 P CB 1.079 32.749 31.700 -0.050 0.000 0.848 118 V N -0.237 119.666 119.914 -0.018 0.000 3.485 118 V HA 0.295 4.416 4.120 0.001 0.000 0.280 118 V C 0.311 176.469 176.094 0.107 0.000 1.495 118 V CA 0.444 62.760 62.300 0.026 0.000 1.018 118 V CB -0.524 31.305 31.823 0.011 0.000 0.818 118 V HN 0.575 nan 8.190 nan 0.000 0.436 119 H N -0.458 118.605 119.070 -0.012 0.000 2.894 119 H HA 0.475 5.032 4.556 0.002 0.000 0.367 119 H C -2.216 173.135 175.328 0.039 0.000 1.144 119 H CA -0.724 55.332 56.048 0.014 0.000 1.180 119 H CB 2.631 32.388 29.762 -0.008 0.000 1.758 119 H HN 0.206 nan 8.280 nan 0.000 0.541 120 F N 4.230 123.787 119.950 -0.654 0.000 2.391 120 F HA 0.137 4.665 4.527 0.000 0.000 0.359 120 F C 0.549 175.804 175.800 -0.909 0.000 1.122 120 F CA -0.159 57.501 58.000 -0.565 0.000 1.120 120 F CB 0.986 39.778 39.000 -0.346 0.000 1.142 120 F HN 0.674 nan 8.300 nan 0.000 0.483 121 D N 3.478 123.382 120.400 -0.827 0.000 2.338 121 D HA 0.398 5.039 4.640 0.001 0.000 0.224 121 D C -0.300 175.857 176.300 -0.238 0.000 0.967 121 D CA 1.059 54.836 54.000 -0.372 0.000 0.896 121 D CB 0.524 41.243 40.800 -0.135 0.000 1.028 121 D HN 0.599 nan 8.370 nan 0.000 0.493 122 A N -1.064 121.469 122.820 -0.479 0.000 2.544 122 A HA 0.579 4.900 4.320 0.001 0.000 0.291 122 A C -1.357 176.091 177.584 -0.227 0.000 1.055 122 A CA -0.278 51.653 52.037 -0.176 0.000 0.651 122 A CB 0.786 19.731 19.000 -0.092 0.000 1.296 122 A HN 0.158 nan 8.150 nan 0.000 0.431 123 S N -0.571 115.157 115.700 0.045 0.000 2.542 123 S HA 0.910 5.381 4.470 0.001 0.000 0.293 123 S C -0.231 174.405 174.600 0.060 0.000 1.089 123 S CA 0.029 58.275 58.200 0.076 0.000 0.961 123 S CB 1.184 64.504 63.200 0.199 0.000 1.062 123 S HN 2.328 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.961 119.914 0.079 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.350 62.300 0.084 0.000 1.235 124 V CB 0.000 31.846 31.823 0.039 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556